vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.20 17:51:38 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_100_3rd_0.05_D2_normal_700_real_211_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.28 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.489 11.234 0.33E-04 0.25E-04 0.63E-07 0 10 13.489 12.505 0.56E-04 0.48E-04 0.13E-06 1 10 13.489 167.359 0.44E-03 0.13E-02 0.17E-05 1 10 13.489 168.875 0.44E-03 0.13E-02 0.18E-05 2 9 13.489 3.435 0.16E-03 0.58E-04 0.54E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.417 28.265 0.11E-03 0.54E-04 0.14E-06 0 9 13.417 10.429 0.91E-04 0.37E-04 0.11E-06 1 9 13.417 13.073 0.20E-03 0.32E-03 0.97E-07 1 9 13.417 9.625 0.16E-03 0.26E-03 0.80E-07 2 8 13.417 4.652 0.41E-03 0.26E-03 0.86E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.30E-03 0.16E-03 0.81E-07 0 9 13.493 164.243 0.29E-03 0.16E-03 0.81E-07 1 8 13.493 67.533 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 50.729 0.16E-03 0.18E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.26E-03 0.15E-03 0.76E-07 0 9 13.493 164.674 0.26E-03 0.15E-03 0.74E-07 1 8 13.493 69.222 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 56.786 0.16E-03 0.18E-03 0.16E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.368 20.381 0.45E-03 0.56E-03 0.97E-07 0 8 13.368 15.268 0.48E-03 0.61E-03 0.10E-06 1 7 13.368 5.964 0.33E-03 0.59E-03 0.95E-07 1 7 13.368 5.382 0.27E-03 0.50E-03 0.84E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 13.340 19.460 0.47E-03 0.72E-04 0.17E-06 0 7 13.340 12.209 0.45E-03 0.63E-04 0.16E-06 1 7 13.340 4.655 0.21E-03 0.61E-03 0.12E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_100_3rd_0.05_D2_normal_700_real_ positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.871 0.500 0.169- 66 2.91 67 2.91 72 2.94 73 2.94 31 3.27 32 3.27 26 3.30 25 3.33 21 3.57 22 3.57 13 4.04 2 4.30 2 0.490 0.500 0.267- 47 2.85 48 2.85 41 2.86 42 2.86 26 3.14 31 3.21 32 3.21 25 3.24 19 3.45 20 3.45 14 3.93 8 4.26 7 4.26 1 4.30 3 0.582 0.807 0.263- 37 2.82 75 2.86 47 2.87 33 2.90 85 2.92 51 2.94 45 3.00 27 3.12 86 3.18 19 3.47 17 3.49 9 3.70 8 3.97 16 4.02 6 4.26 4 0.582 0.193 0.263- 38 2.82 74 2.86 48 2.87 34 2.90 84 2.92 52 2.94 46 3.00 28 3.12 86 3.18 20 3.47 18 3.49 10 3.70 7 3.97 6 4.26 5 0.004 0.000 0.264- 39 2.91 40 2.91 45 2.94 46 2.94 27 3.27 28 3.27 30 3.30 29 3.33 17 3.57 18 3.57 6 4.30 6 0.385 0.000 0.166- 74 2.85 75 2.85 68 2.86 69 2.86 30 3.14 28 3.21 27 3.21 29 3.24 23 3.45 24 3.45 3 4.26 4 4.26 5 4.30 7 0.293 0.307 0.170- 64 2.82 48 2.86 74 2.87 60 2.90 58 2.92 78 2.94 72 3.00 31 3.12 59 3.18 23 3.47 21 3.49 10 3.70 4 3.97 2 4.26 8 0.293 0.693 0.170- 65 2.82 47 2.86 75 2.87 61 2.90 57 2.92 79 2.94 73 3.00 32 3.12 59 3.18 24 3.47 22 3.49 9 3.70 3 3.97 11 4.02 2 4.26 9 0.938 0.750 0.217- 57 2.04 85 2.04 79 2.08 51 2.08 45 2.10 73 2.10 3 3.70 8 3.70 10 0.938 0.250 0.217- 58 2.04 84 2.04 78 2.08 52 2.08 46 2.10 72 2.10 4 3.70 7 3.70 11 0.254 0.750 0.000- 61 2.02 83 2.09 65 2.14 8 4.02 12 0.129 0.250 0.430- 54 2.07 36 2.07 44 2.12 13 0.000 0.500 0.002- 50 2.02 66 2.09 67 2.09 1 4.04 14 0.375 0.500 0.431- 49 2.07 42 2.08 41 2.08 2 3.93 15 0.746 0.250 0.003- 80 2.07 62 2.07 70 2.12 16 0.621 0.750 0.433- 33 2.02 55 2.09 37 2.14 3 4.02 17 0.881 0.829 0.349- 35 1.48 37 1.48 45 1.49 39 1.50 3 3.49 5 3.57 18 0.881 0.171 0.349- 36 1.48 38 1.48 46 1.49 40 1.50 4 3.49 5 3.57 19 0.387 0.671 0.348- 47 1.47 33 1.48 43 1.50 41 1.51 2 3.45 3 3.47 20 0.387 0.329 0.348- 48 1.47 34 1.48 44 1.50 42 1.51 2 3.45 4 3.47 21 0.994 0.329 0.084- 62 1.48 64 1.48 72 1.49 66 1.50 7 3.49 1 3.57 22 0.994 0.671 0.084- 63 1.48 65 1.48 73 1.49 67 1.50 8 3.49 1 3.57 23 0.488 0.171 0.086- 74 1.47 60 1.48 70 1.50 68 1.51 6 3.45 7 3.47 24 0.488 0.829 0.086- 75 1.47 61 1.48 71 1.50 69 1.51 6 3.45 8 3.47 25 0.154 0.500 0.252- 2 3.24 1 3.33 26 0.801 0.500 0.309- 2 3.14 1 3.30 27 0.288 0.889 0.274- 3 3.12 6 3.21 5 3.27 28 0.288 0.111 0.274- 4 3.12 6 3.21 5 3.27 29 0.721 0.000 0.181- 6 3.24 5 3.33 30 0.074 0.000 0.124- 6 3.14 5 3.30 31 0.587 0.389 0.159- 7 3.12 2 3.21 1 3.27 32 0.587 0.611 0.159- 8 3.12 2 3.21 1 3.27 33 0.472 0.740 0.371- 19 1.48 16 2.02 3 2.90 34 0.472 0.260 0.371- 20 1.48 4 2.90 35 0.968 0.760 0.370- 17 1.48 36 0.968 0.240 0.370- 18 1.48 12 2.07 37 0.735 0.817 0.368- 17 1.48 16 2.14 3 2.82 38 0.735 0.183 0.368- 18 1.48 4 2.82 39 0.937 0.911 0.371- 17 1.50 5 2.91 40 0.937 0.089 0.371- 18 1.50 5 2.91 41 0.441 0.590 0.372- 19 1.51 14 2.08 2 2.86 42 0.441 0.410 0.372- 20 1.51 14 2.08 2 2.86 43 0.238 0.684 0.365- 19 1.50 44 0.238 0.316 0.365- 20 1.50 12 2.12 45 0.888 0.833 0.284- 17 1.49 9 2.10 5 2.94 3 3.00 46 0.888 0.167 0.284- 18 1.49 10 2.10 5 2.94 4 3.00 47 0.402 0.668 0.284- 19 1.47 2 2.85 8 2.86 3 2.87 48 0.402 0.332 0.284- 20 1.47 2 2.85 7 2.86 4 2.87 49 0.181 0.500 0.392- 88 0.98 87 0.98 14 2.07 50 0.197 0.500 0.033- 90 0.98 89 1.00 13 2.02 51 0.783 0.671 0.248- 93 0.99 91 1.00 9 2.08 3 2.94 52 0.783 0.329 0.248- 94 0.99 92 1.00 10 2.08 4 2.94 53 0.205 0.864 0.402- 97 0.99 95 1.00 54 0.205 0.136 0.402- 98 0.99 96 1.00 12 2.07 55 0.711 0.638 0.407- 101 0.98 99 0.98 16 2.09 56 0.711 0.362 0.407- 102 0.98 100 0.98 57 0.085 0.686 0.262- 105 0.98 103 0.99 9 2.04 8 2.92 58 0.085 0.314 0.262- 106 0.98 104 0.99 10 2.04 7 2.92 59 0.301 0.500 0.137- 108 0.98 107 1.00 7 3.18 8 3.18 60 0.403 0.240 0.062- 23 1.48 7 2.90 61 0.403 0.760 0.062- 24 1.48 11 2.02 8 2.90 62 0.907 0.260 0.063- 21 1.48 15 2.07 63 0.907 0.740 0.063- 22 1.48 64 0.140 0.317 0.065- 21 1.48 7 2.82 65 0.140 0.683 0.065- 22 1.48 11 2.14 8 2.82 66 0.938 0.411 0.063- 21 1.50 13 2.09 1 2.91 67 0.938 0.589 0.063- 22 1.50 13 2.09 1 2.91 68 0.434 0.090 0.061- 23 1.51 6 2.86 69 0.434 0.910 0.061- 24 1.51 6 2.86 70 0.637 0.184 0.068- 23 1.50 15 2.12 71 0.637 0.816 0.068- 24 1.50 72 0.987 0.333 0.149- 21 1.49 10 2.10 1 2.94 7 3.00 73 0.987 0.667 0.149- 22 1.49 9 2.10 1 2.94 8 3.00 74 0.473 0.168 0.149- 23 1.47 6 2.85 4 2.86 7 2.87 75 0.473 0.832 0.149- 24 1.47 6 2.85 3 2.86 8 2.87 76 0.694 0.000 0.041- 110 0.98 109 0.98 77 0.678 0.000 0.401- 112 0.98 111 1.00 78 0.092 0.171 0.185- 115 0.99 113 1.00 10 2.08 7 2.94 79 0.092 0.829 0.185- 116 0.99 114 1.00 9 2.08 8 2.94 80 0.670 0.364 0.031- 119 0.99 117 1.00 15 2.07 81 0.670 0.636 0.031- 120 0.99 118 1.00 82 0.164 0.138 0.026- 123 0.98 121 0.98 83 0.164 0.862 0.026- 124 0.98 122 0.98 11 2.09 84 0.790 0.186 0.171- 127 0.98 125 0.99 10 2.04 4 2.92 85 0.790 0.814 0.171- 128 0.98 126 0.99 9 2.04 3 2.92 86 0.574 0.000 0.296- 130 0.98 129 1.00 3 3.18 4 3.18 87 0.173 0.500 0.349- 49 0.98 88 0.087 0.500 0.408- 49 0.98 89 0.227 0.500 0.074- 50 1.00 90 0.284 0.500 0.010- 50 0.98 91 0.714 0.653 0.218- 51 1.00 92 0.714 0.347 0.218- 52 1.00 93 0.800 0.621 0.272- 51 0.99 94 0.800 0.379 0.272- 52 0.99 95 0.258 0.862 0.365- 53 1.00 96 0.258 0.138 0.365- 54 1.00 97 0.117 0.891 0.391- 53 0.99 98 0.117 0.109 0.391- 54 0.99 99 0.793 0.636 0.382- 55 0.98 100 0.793 0.364 0.382- 56 0.98 101 0.638 0.606 0.388- 55 0.98 102 0.638 0.394 0.388- 56 0.98 103 0.095 0.625 0.258- 57 0.99 104 0.095 0.375 0.258- 58 0.99 105 0.125 0.699 0.301- 57 0.98 106 0.125 0.301 0.301- 58 0.98 107 0.259 0.500 0.176- 59 1.00 108 0.403 0.500 0.140- 59 0.98 109 0.702 0.000 0.084- 76 0.98 110 0.788 0.000 0.025- 76 0.98 111 0.648 0.000 0.359- 77 1.00 112 0.591 0.000 0.423- 77 0.98 113 0.161 0.153 0.215- 78 1.00 114 0.161 0.847 0.215- 79 1.00 115 0.075 0.121 0.161- 78 0.99 116 0.075 0.879 0.161- 79 0.99 117 0.617 0.362 0.069- 80 1.00 118 0.617 0.638 0.069- 81 1.00 119 0.758 0.391 0.042- 80 0.99 120 0.758 0.609 0.042- 81 0.99 121 0.082 0.136 0.051- 82 0.98 122 0.082 0.864 0.051- 83 0.98 123 0.237 0.106 0.045- 82 0.98 124 0.237 0.894 0.045- 83 0.98 125 0.780 0.125 0.175- 84 0.99 126 0.780 0.875 0.175- 85 0.99 127 0.750 0.199 0.133- 84 0.98 128 0.750 0.801 0.133- 85 0.98 129 0.616 0.000 0.257- 86 1.00 130 0.472 0.000 0.293- 86 0.98 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.3953767146 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3545.7523 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 position of ions in fractional coordinates (direct lattice) 0.870975690 0.500000000 0.168832160 0.489779100 0.500000000 0.267241420 0.582097000 0.807465180 0.263491650 0.582097000 0.192534820 0.263491650 0.004024310 0.000000000 0.264242840 0.385220900 0.000000000 0.165833580 0.292903000 0.307465180 0.169583350 0.292903000 0.692534820 0.169583350 0.937500000 0.750000000 0.216537500 0.937500000 0.250000000 0.216537500 0.253950020 0.749799440 0.000244020 0.128950020 0.249799440 0.430005980 0.000000000 0.500000000 0.001656520 0.375000000 0.500000000 0.431418480 0.746049980 0.250200560 0.003069020 0.621049980 0.750200560 0.432830980 0.881030880 0.828855140 0.348759450 0.881030880 0.171144860 0.348759450 0.387150980 0.671077060 0.347537550 0.387150980 0.328922940 0.347537550 0.993969120 0.328855140 0.084315550 0.993969120 0.671144860 0.084315550 0.487849020 0.171077060 0.085537450 0.487849020 0.828922940 0.085537450 0.153838280 0.500000000 0.252410270 0.800552110 0.500000000 0.309285650 0.287615730 0.888710210 0.274291300 0.287615730 0.111289790 0.274291300 0.721161720 0.000000000 0.180664730 0.074447890 0.000000000 0.123789350 0.587384270 0.388710210 0.158783700 0.587384270 0.611289790 0.158783700 0.471778210 0.740357170 0.371279130 0.471778210 0.259642830 0.371279130 0.968250600 0.759698550 0.370239160 0.968250600 0.240301450 0.370239160 0.735022440 0.817473710 0.368125810 0.735022440 0.182526290 0.368125810 0.937110850 0.910532350 0.370545020 0.937110850 0.089467650 0.370545020 0.440670540 0.590125890 0.372266150 0.440670540 0.409874110 0.372266150 0.238246630 0.683611640 0.364970580 0.238246630 0.316388360 0.364970580 0.887902930 0.833272600 0.283971060 0.887902930 0.166727400 0.283971060 0.402036480 0.667740110 0.283814560 0.402036480 0.332259890 0.283814560 0.181232880 0.500000000 0.392041700 0.197085120 0.500000000 0.032561310 0.783005950 0.671202390 0.247837670 0.783005950 0.328797610 0.247837670 0.204907570 0.863829300 0.401614030 0.204907570 0.136170700 0.401614030 0.711298600 0.637808180 0.407191290 0.711298600 0.362191820 0.407191290 0.085480540 0.686458910 0.262177340 0.085480540 0.313541090 0.262177340 0.301354510 0.500000000 0.136673920 0.403221790 0.240357170 0.061795870 0.403221790 0.759642830 0.061795870 0.906749400 0.259698550 0.062835840 0.906749400 0.740301450 0.062835840 0.139977560 0.317473710 0.064949190 0.139977560 0.682526290 0.064949190 0.937889150 0.410532350 0.062529980 0.937889150 0.589467650 0.062529980 0.434329460 0.090125890 0.060808850 0.434329460 0.909874110 0.060808850 0.636753370 0.183611640 0.068104420 0.636753370 0.816388360 0.068104420 0.987097070 0.333272600 0.149103940 0.987097070 0.666727400 0.149103940 0.472963520 0.167740110 0.149260440 0.472963520 0.832259890 0.149260440 0.693767120 0.000000000 0.041033300 0.677914880 0.000000000 0.400513690 0.091994050 0.171202390 0.185237330 0.091994050 0.828797610 0.185237330 0.670092430 0.363829300 0.031460970 0.670092430 0.636170700 0.031460970 0.163701400 0.137808180 0.025883710 0.163701400 0.862191820 0.025883710 0.789519460 0.186458910 0.170897660 0.789519460 0.813541090 0.170897660 0.573645490 0.000000000 0.296401080 0.172869880 0.500000000 0.349467440 0.086650660 0.500000000 0.407659260 0.227096850 0.500000000 0.074000170 0.283791370 0.500000000 0.010244250 0.714137460 0.652908630 0.217882470 0.714137460 0.347091370 0.217882470 0.800203200 0.620872400 0.271695650 0.800203200 0.379127600 0.271695650 0.258454560 0.861709210 0.364551800 0.258454560 0.138290790 0.364551800 0.116906650 0.891175810 0.390581970 0.116906650 0.108824190 0.390581970 0.793067400 0.636171400 0.381575360 0.793067400 0.363828600 0.381575360 0.637583920 0.605716950 0.387975060 0.637583920 0.394283050 0.387975060 0.095168000 0.625306060 0.258466680 0.095168000 0.374693940 0.258466680 0.125139530 0.699067250 0.300550260 0.125139530 0.300932750 0.300550260 0.259443420 0.500000000 0.176395150 0.403156100 0.500000000 0.139743350 0.702130120 0.000000000 0.083607560 0.788349340 0.000000000 0.025415740 0.647903150 0.000000000 0.359074830 0.591208630 0.000000000 0.422830750 0.160862540 0.152908630 0.215192530 0.160862540 0.847091370 0.215192530 0.074796800 0.120872400 0.161379350 0.074796800 0.879127600 0.161379350 0.616545440 0.361709210 0.068523200 0.616545440 0.638290790 0.068523200 0.758093350 0.391175810 0.042493030 0.758093350 0.608824190 0.042493030 0.081932600 0.136171400 0.051499640 0.081932600 0.863828600 0.051499640 0.237416080 0.105716950 0.045099940 0.237416080 0.894283050 0.045099940 0.779832000 0.125306060 0.174608320 0.779832000 0.874693940 0.174608320 0.749860470 0.199067250 0.132524740 0.749860470 0.800932750 0.132524740 0.615556580 0.000000000 0.256679850 0.471843900 0.000000000 0.293331650 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 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Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000 Length of vectors 0.052073407 0.062283565 0.043478261 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2639 max aug-charges IRDMAX= 13808 dimension x,y,z NGX = 64 NGY = 108 NGZ = 150 dimension x,y,z NGXF= 128 NGYF= 216 NGZF= 300 support grid NGXF= 128 NGYF= 216 NGZF= 300 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.08, 11.18, 10.84 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.16, 22.37, 21.68 a.u. SYSTEM = kainite_100_3rd_0.05_D2_normal_700_real_ POSCAR = kainite_100_3rd_0.05_D2_normal_700_real_ Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 34.64 49.62*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 27.28 184.06 Fermi-wavevector in a.u.,A,eV,Ry = 0.884915 1.672246 10.654367 0.783074 Thomas-Fermi vector in A = 2.005878 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00000000 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.87097569 0.50000000 0.16883216 0.48977910 0.50000000 0.26724142 0.58209700 0.80746518 0.26349165 0.58209700 0.19253482 0.26349165 0.00402431 0.00000000 0.26424284 0.38522090 0.00000000 0.16583358 0.29290300 0.30746518 0.16958335 0.29290300 0.69253482 0.16958335 0.93750000 0.75000000 0.21653750 0.93750000 0.25000000 0.21653750 0.25395002 0.74979944 0.00024402 0.12895002 0.24979944 0.43000598 0.00000000 0.50000000 0.00165652 0.37500000 0.50000000 0.43141848 0.74604998 0.25020056 0.00306902 0.62104998 0.75020056 0.43283098 0.88103088 0.82885514 0.34875945 0.88103088 0.17114486 0.34875945 0.38715098 0.67107706 0.34753755 0.38715098 0.32892294 0.34753755 0.99396912 0.32885514 0.08431555 0.99396912 0.67114486 0.08431555 0.48784902 0.17107706 0.08553745 0.48784902 0.82892294 0.08553745 0.15383828 0.50000000 0.25241027 0.80055211 0.50000000 0.30928565 0.28761573 0.88871021 0.27429130 0.28761573 0.11128979 0.27429130 0.72116172 0.00000000 0.18066473 0.07444789 0.00000000 0.12378935 0.58738427 0.38871021 0.15878370 0.58738427 0.61128979 0.15878370 0.47177821 0.74035717 0.37127913 0.47177821 0.25964283 0.37127913 0.96825060 0.75969855 0.37023916 0.96825060 0.24030145 0.37023916 0.73502244 0.81747371 0.36812581 0.73502244 0.18252629 0.36812581 0.93711085 0.91053235 0.37054502 0.93711085 0.08946765 0.37054502 0.44067054 0.59012589 0.37226615 0.44067054 0.40987411 0.37226615 0.23824663 0.68361164 0.36497058 0.23824663 0.31638836 0.36497058 0.88790293 0.83327260 0.28397106 0.88790293 0.16672740 0.28397106 0.40203648 0.66774011 0.28381456 0.40203648 0.33225989 0.28381456 0.18123288 0.50000000 0.39204170 0.19708512 0.50000000 0.03256131 0.78300595 0.67120239 0.24783767 0.78300595 0.32879761 0.24783767 0.20490757 0.86382930 0.40161403 0.20490757 0.13617070 0.40161403 0.71129860 0.63780818 0.40719129 0.71129860 0.36219182 0.40719129 0.08548054 0.68645891 0.26217734 0.08548054 0.31354109 0.26217734 0.30135451 0.50000000 0.13667392 0.40322179 0.24035717 0.06179587 0.40322179 0.75964283 0.06179587 0.90674940 0.25969855 0.06283584 0.90674940 0.74030145 0.06283584 0.13997756 0.31747371 0.06494919 0.13997756 0.68252629 0.06494919 0.93788915 0.41053235 0.06252998 0.93788915 0.58946765 0.06252998 0.43432946 0.09012589 0.06080885 0.43432946 0.90987411 0.06080885 0.63675337 0.18361164 0.06810442 0.63675337 0.81638836 0.06810442 0.98709707 0.33327260 0.14910394 0.98709707 0.66672740 0.14910394 0.47296352 0.16774011 0.14926044 0.47296352 0.83225989 0.14926044 0.69376712 0.00000000 0.04103330 0.67791488 0.00000000 0.40051369 0.09199405 0.17120239 0.18523733 0.09199405 0.82879761 0.18523733 0.67009243 0.36382930 0.03146097 0.67009243 0.63617070 0.03146097 0.16370140 0.13780818 0.02588371 0.16370140 0.86219182 0.02588371 0.78951946 0.18645891 0.17089766 0.78951946 0.81354109 0.17089766 0.57364549 0.00000000 0.29640108 0.17286988 0.50000000 0.34946744 0.08665066 0.50000000 0.40765926 0.22709685 0.50000000 0.07400017 0.28379137 0.50000000 0.01024425 0.71413746 0.65290863 0.21788247 0.71413746 0.34709137 0.21788247 0.80020320 0.62087240 0.27169565 0.80020320 0.37912760 0.27169565 0.25845456 0.86170921 0.36455180 0.25845456 0.13829079 0.36455180 0.11690665 0.89117581 0.39058197 0.11690665 0.10882419 0.39058197 0.79306740 0.63617140 0.38157536 0.79306740 0.36382860 0.38157536 0.63758392 0.60571695 0.38797506 0.63758392 0.39428305 0.38797506 0.09516800 0.62530606 0.25846668 0.09516800 0.37469394 0.25846668 0.12513953 0.69906725 0.30055026 0.12513953 0.30093275 0.30055026 0.25944342 0.50000000 0.17639515 0.40315610 0.50000000 0.13974335 0.70213012 0.00000000 0.08360756 0.78834934 0.00000000 0.02541574 0.64790315 0.00000000 0.35907483 0.59120863 0.00000000 0.42283075 0.16086254 0.15290863 0.21519253 0.16086254 0.84709137 0.21519253 0.07479680 0.12087240 0.16137935 0.07479680 0.87912760 0.16137935 0.61654544 0.36170921 0.06852320 0.61654544 0.63829079 0.06852320 0.75809335 0.39117581 0.04249303 0.75809335 0.60882419 0.04249303 0.08193260 0.13617140 0.05149964 0.08193260 0.86382860 0.05149964 0.23741608 0.10571695 0.04509994 0.23741608 0.89428305 0.04509994 0.77983200 0.12530606 0.17460832 0.77983200 0.87469394 0.17460832 0.74986047 0.19906725 0.13252474 0.74986047 0.80093275 0.13252474 0.61555658 0.00000000 0.25667985 0.47184390 0.00000000 0.29333165 position of ions in cartesian coordinates (Angst): 8.36296051 8.02780000 3.88313968 4.70277566 8.02780000 6.14655266 5.58919644 12.96433794 6.06030795 5.58919644 3.09126206 6.06030795 0.03864074 0.00000000 6.07758532 3.69882559 0.00000000 3.81417234 2.81240481 4.93653794 3.90041705 2.81240481 11.11906206 3.90041705 9.00171562 12.04170000 4.98036250 9.00171562 4.01390000 4.98036250 2.43838492 12.03847989 0.00561246 1.23815617 4.01067989 9.89013754 0.00000000 8.02780000 0.03809996 3.60068625 8.02780000 9.92262504 7.16344508 4.01712011 0.07058746 5.96321633 12.04492011 9.95511254 8.45950873 13.30776659 8.02146735 8.45950873 2.74783341 8.02146735 3.71735789 10.77454484 7.99336365 3.71735789 5.28105516 7.99336365 9.54392252 5.27996659 1.93925765 9.54392252 10.77563341 1.93925765 4.68424336 2.74674484 1.96736135 4.68424336 13.30885516 1.96736135 1.47712901 8.02780000 5.80543621 7.68676527 8.02780000 7.11356995 2.76163734 14.26877565 6.30869990 2.76163734 1.78682435 6.30869990 6.92447224 0.00000000 4.15528879 0.71483598 0.00000000 2.84715505 5.63996391 6.24097565 3.65202510 5.63996391 9.81462435 3.65202510 4.52993417 11.88687858 8.53941999 4.52993417 4.16872142 8.53941999 9.29697766 12.19741604 8.51550068 9.29697766 3.85818396 8.51550068 7.05756052 13.12503090 8.46689363 7.05756052 2.93056910 8.46689363 8.99797907 14.61914320 8.52253546 8.99797907 1.43645680 8.52253546 4.23124361 9.47482524 8.56212145 4.23124361 6.58077476 8.56212145 2.28760364 10.97579505 8.39432334 2.28760364 5.07980495 8.39432334 8.52549299 13.37869156 6.53133438 8.52549299 2.67690844 6.53133438 3.86028593 10.72096811 6.52773488 3.86028593 5.33463189 6.52773488 1.74016730 8.02780000 9.01695910 1.89237782 8.02780000 0.74891013 7.51829002 10.77655709 5.70026641 7.51829002 5.27904291 5.70026641 1.96748765 13.86929771 9.23712269 1.96748765 2.18630229 9.23712269 6.82976824 10.24039301 9.36539967 6.82976824 5.81520699 9.36539967 0.82076961 11.02150968 6.03007882 0.82076961 5.03409032 6.03007882 2.89355477 8.02780000 3.14350016 3.87166708 3.85907858 1.42130501 3.87166708 12.19652142 1.42130501 8.70645359 4.16961604 1.44522432 8.70645359 11.88598396 1.44522432 1.34404073 5.09723090 1.49383137 1.34404073 10.95836910 1.49383137 9.00545218 6.59134320 1.43818954 9.00545218 9.46425680 1.43818954 4.17035764 1.44702524 1.39860355 4.17035764 14.60857476 1.39860355 6.11399761 2.94799505 1.56640166 6.11399761 13.10760495 1.56640166 9.47793826 5.35089156 3.42939062 9.47793826 10.70470844 3.42939062 4.54131532 2.69316811 3.43299012 4.54131532 13.36243189 3.43299012 6.66143395 0.00000000 0.94376590 6.50922343 0.00000000 9.21181487 0.88331123 2.74875709 4.26045859 0.88331123 13.30684291 4.26045859 6.43411360 5.84149771 0.72360231 6.43411360 10.21410229 0.72360231 1.57183301 2.21259301 0.59532533 1.57183301 13.84300699 0.59532533 7.58083164 2.99370968 3.93064618 7.58083164 13.06189032 3.93064618 5.50804648 0.00000000 6.81722484 1.65986720 8.02780000 8.03775112 0.83200491 8.02780000 9.37616298 2.18054535 8.02780000 1.70200391 2.72491649 8.02780000 0.23561775 6.85702649 10.48283980 5.01129681 6.85702649 5.57276020 5.01129681 7.68341509 9.96847891 6.24899995 7.68341509 6.08712109 6.24899995 2.48163675 13.83525839 8.38469140 2.48163675 2.22034161 8.38469140 1.12251778 14.30836234 8.98338531 1.12251778 1.74723766 8.98338531 7.61489835 10.21411353 8.77623328 7.61489835 5.84148647 8.77623328 6.12197241 9.72514906 8.92342638 6.12197241 6.33045094 8.92342638 0.91378696 10.03966398 5.94473364 0.91378696 6.01593602 5.94473364 1.20156849 11.22394414 6.91265598 1.20156849 4.83165586 6.91265598 2.49113161 8.02780000 4.05708845 3.87103634 8.02780000 3.21409705 6.74173405 0.00000000 1.92297388 7.56959634 0.00000000 0.58456202 6.22105590 0.00000000 8.25872109 5.67668476 0.00000000 9.72510725 1.54457476 2.45503980 4.94942819 1.54457476 13.60056020 4.94942819 0.71818616 1.94067891 3.71172505 0.71818616 14.11492109 3.71172505 5.91996450 5.80745839 1.57603360 5.91996450 10.24814161 1.57603360 7.27908347 6.28056234 0.97733969 7.27908347 9.77503766 0.97733969 0.78670290 2.18631353 1.18449172 0.78670290 13.86928647 1.18449172 2.27962884 1.69734906 1.03729862 2.27962884 14.35825094 1.03729862 7.48781429 2.01186398 4.01599136 7.48781429 14.04373602 4.01599136 7.20003276 3.19614414 3.04806902 7.20003276 12.85945586 3.04806902 5.91046964 0.00000000 5.90363655 4.53056491 0.00000000 6.74662795 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 149091 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 149134 maximum and minimum number of plane-waves per node : 149134 149091 maximum number of plane-waves: 149134 maximum index in each direction: IXMAX= 20 IYMAX= 34 IZMAX= 49 IXMIN= -21 IYMIN= -34 IZMIN= -49 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 84 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 200 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 178876. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17494. kBytes fftplans : 12948. kBytes grid : 64530. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ = 99 (NGX =128 NGY =216 NGZ =300) gives a total of 280071 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2523 Maximum index for augmentation-charges 667 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.116 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 3x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6003429E+04 (-0.2741069E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -124042.91319317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.65477388 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02668318 eigenvalues EBANDS = -1545.31027497 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6003.42912794 eV energy without entropy = 6003.45581111 energy(sigma->0) = 6003.44246953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5737525E+04 (-0.5541147E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -124042.91319317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.65477388 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7282.86185289 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 265.90423319 eV energy without entropy = 265.90423319 energy(sigma->0) = 265.90423319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9865139E+03 (-0.9827504E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -124042.91319317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.65477388 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8269.37574484 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -720.60965876 eV energy without entropy = -720.60965876 energy(sigma->0) = -720.60965876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2682373E+02 (-0.2673767E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -124042.91319317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.65477388 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8296.19947013 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.43338405 eV energy without entropy = -747.43338405 energy(sigma->0) = -747.43338405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1173882E+01 (-0.1173345E+01) number of electron 559.9999926 magnetization augmentation part 42.5565423 magnetization Broyden mixing: rms(total) = 0.12711E+02 rms(broyden)= 0.12711E+02 rms(prec ) = 0.12897E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -124042.91319317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.65477388 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8297.37335232 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.60726624 eV energy without entropy = -748.60726624 energy(sigma->0) = -748.60726624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9055857E+02 (-0.3855242E+02) number of electron 559.9999941 magnetization augmentation part 34.9168051 magnetization Broyden mixing: rms(total) = 0.78590E+01 rms(broyden)= 0.78589E+01 rms(prec ) = 0.78929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 1.6529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125167.57474725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1834.23361938 PAW double counting = 41217.56954011 -40857.84511056 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7122.10170785 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -658.04869661 eV energy without entropy = -658.04869661 energy(sigma->0) = -658.04869661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6808444E+01 (-0.2660863E+01) number of electron 559.9999943 magnetization augmentation part 34.5444955 magnetization Broyden mixing: rms(total) = 0.12639E+01 rms(broyden)= 0.12639E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 1.1300 1.6602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125639.08002743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.31198736 PAW double counting = 60327.95278921 -59969.41675395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6655.67795759 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -651.24025285 eV energy without entropy = -651.24025285 energy(sigma->0) = -651.24025285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2057062E+01 (-0.2845030E+00) number of electron 559.9999943 magnetization augmentation part 34.7556176 magnetization Broyden mixing: rms(total) = 0.45041E+00 rms(broyden)= 0.45041E+00 rms(prec ) = 0.53393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 1.0409 1.7360 1.7360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125805.53870275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.42149328 PAW double counting = 63129.54658559 -62771.62323887 entropy T*S EENTRO = -0.00308363 eigenvalues EBANDS = -6487.65595380 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.18319060 eV energy without entropy = -649.18010697 energy(sigma->0) = -649.18164879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9923256E+00 (-0.2357534E+01) number of electron 559.9999940 magnetization augmentation part 33.9588346 magnetization Broyden mixing: rms(total) = 0.12410E+01 rms(broyden)= 0.12409E+01 rms(prec ) = 0.14666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 1.7345 1.7345 1.0356 0.0448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126008.79882770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.76938829 PAW double counting = 63938.83363572 -63581.81722765 entropy T*S EENTRO = -0.04199112 eigenvalues EBANDS = -6286.79020329 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -650.17551619 eV energy without entropy = -650.13352507 energy(sigma->0) = -650.15452063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9292504E+00 (-0.1738830E+00) number of electron 559.9999942 magnetization augmentation part 34.0021956 magnetization Broyden mixing: rms(total) = 0.99492E+00 rms(broyden)= 0.99482E+00 rms(prec ) = 0.12096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 1.7325 1.7325 1.0318 0.0770 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125989.54796536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.29573613 PAW double counting = 63889.73863779 -63532.60606115 entropy T*S EENTRO = -0.09238173 eigenvalues EBANDS = -6304.70394105 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.24626580 eV energy without entropy = -649.15388407 energy(sigma->0) = -649.20007493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1858166E+00 (-0.3164026E+00) number of electron 559.9999940 magnetization augmentation part 34.0436330 magnetization Broyden mixing: rms(total) = 0.11910E+01 rms(broyden)= 0.11909E+01 rms(prec ) = 0.14069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 1.7261 1.7261 1.0302 0.1512 0.1512 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125977.94338344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.05224336 PAW double counting = 63868.04780794 -63510.85709423 entropy T*S EENTRO = -0.03113213 eigenvalues EBANDS = -6315.99860024 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.06044917 eV energy without entropy = -649.02931704 energy(sigma->0) = -649.04488311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3283111E+00 (-0.6765491E-01) number of electron 559.9999942 magnetization augmentation part 34.2576273 magnetization Broyden mixing: rms(total) = 0.93564E+00 rms(broyden)= 0.93559E+00 rms(prec ) = 0.10912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 1.7085 1.7085 1.0310 0.3210 0.3210 0.1097 0.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125964.91008933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.80469164 PAW double counting = 63854.26283196 -63497.01485420 entropy T*S EENTRO = -0.07952126 eigenvalues EBANDS = -6328.46490650 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.73213812 eV energy without entropy = -648.65261686 energy(sigma->0) = -648.69237749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9013096E-01 (-0.4500911E+00) number of electron 559.9999936 magnetization augmentation part 34.4841169 magnetization Broyden mixing: rms(total) = 0.11997E+01 rms(broyden)= 0.11995E+01 rms(prec ) = 0.13569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 1.6267 1.6267 1.0704 0.6072 0.3755 0.3755 0.0723 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125951.14649413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.57199090 PAW double counting = 63896.91797739 -63539.61204466 entropy T*S EENTRO = -0.05804779 eigenvalues EBANDS = -6341.98509843 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.64200716 eV energy without entropy = -648.58395937 energy(sigma->0) = -648.61298327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1724747E+00 (-0.9054613E+00) number of electron 559.9999943 magnetization augmentation part 34.8416231 magnetization Broyden mixing: rms(total) = 0.29517E+00 rms(broyden)= 0.29447E+00 rms(prec ) = 0.38517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 2.1082 1.4789 1.2472 0.9514 0.4030 0.4030 0.3125 0.0726 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -125945.89737836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.34529494 PAW double counting = 64143.90123810 -63786.52299520 entropy T*S EENTRO = -0.00015695 eigenvalues EBANDS = -6347.31019397 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.81448188 eV energy without entropy = -648.81432493 energy(sigma->0) = -648.81440341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1906655E+00 (-0.1933179E-01) number of electron 559.9999943 magnetization augmentation part 34.8065055 magnetization Broyden mixing: rms(total) = 0.27811E+00 rms(broyden)= 0.27808E+00 rms(prec ) = 0.35962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8078 2.3614 1.5959 1.0377 0.8600 0.8600 0.4378 0.4378 0.3619 0.0726 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126001.54738427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.92905043 PAW double counting = 64448.78006729 -64091.52071117 entropy T*S EENTRO = -0.00055226 eigenvalues EBANDS = -6291.93399596 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.62381638 eV energy without entropy = -648.62326412 energy(sigma->0) = -648.62354025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1108719E+00 (-0.1070964E+00) number of electron 559.9999943 magnetization augmentation part 34.4663345 magnetization Broyden mixing: rms(total) = 0.69773E+00 rms(broyden)= 0.69760E+00 rms(prec ) = 0.82345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7323 2.3636 1.6025 1.0348 0.8263 0.8263 0.4371 0.4371 0.3685 0.0726 0.0526 0.0340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126050.07396439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.25712781 PAW double counting = 64539.23575054 -64182.00242004 entropy T*S EENTRO = -0.06426982 eigenvalues EBANDS = -6243.53487818 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.51294450 eV energy without entropy = -648.44867468 energy(sigma->0) = -648.48080959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7216781E-01 (-0.8986614E-02) number of electron 559.9999944 magnetization augmentation part 34.5494750 magnetization Broyden mixing: rms(total) = 0.48385E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.56838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 2.3660 1.6028 1.0311 0.7567 0.7567 0.4441 0.4441 0.4051 0.0726 0.0526 0.1008 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126050.56381147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.26942752 PAW double counting = 64538.46804877 -64181.23899088 entropy T*S EENTRO = -0.07886795 eigenvalues EBANDS = -6242.96629224 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.44077669 eV energy without entropy = -648.36190874 energy(sigma->0) = -648.40134272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2194246E-01 (-0.7935599E-02) number of electron 559.9999943 magnetization augmentation part 34.5568618 magnetization Broyden mixing: rms(total) = 0.41677E+00 rms(broyden)= 0.41676E+00 rms(prec ) = 0.49330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.3686 1.5906 1.0906 1.0906 0.6106 0.6106 0.3900 0.3900 0.2315 0.2315 0.0526 0.0727 0.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126053.40882824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.27928726 PAW double counting = 64536.52804519 -64179.30203248 entropy T*S EENTRO = -0.08801637 eigenvalues EBANDS = -6240.09699916 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.41883423 eV energy without entropy = -648.33081787 energy(sigma->0) = -648.37482605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4841946E-01 (-0.1726418E-01) number of electron 559.9999943 magnetization augmentation part 34.5343710 magnetization Broyden mixing: rms(total) = 0.32160E+00 rms(broyden)= 0.32157E+00 rms(prec ) = 0.36897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 2.3630 1.6059 1.0953 1.0953 0.6628 0.6628 0.3899 0.3899 0.2485 0.1997 0.0526 0.0727 0.1138 0.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126068.34262935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.29102880 PAW double counting = 64527.46993569 -64170.23464005 entropy T*S EENTRO = -0.10698717 eigenvalues EBANDS = -6225.11683227 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37041477 eV energy without entropy = -648.26342761 energy(sigma->0) = -648.31692119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1870378E-01 (-0.1648813E-01) number of electron 559.9999943 magnetization augmentation part 34.5169609 magnetization Broyden mixing: rms(total) = 0.16410E+00 rms(broyden)= 0.16404E+00 rms(prec ) = 0.20046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 2.3229 1.6011 1.1178 1.1178 0.6744 0.6744 0.5160 0.4027 0.4027 0.3093 0.1727 0.1299 0.0526 0.0727 0.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126072.23383726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.28831175 PAW double counting = 64520.13014389 -64162.89540491 entropy T*S EENTRO = -0.12128595 eigenvalues EBANDS = -6221.18934806 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.35171099 eV energy without entropy = -648.23042504 energy(sigma->0) = -648.29106801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2777604E-01 (-0.3624690E-01) number of electron 559.9999943 magnetization augmentation part 34.5280974 magnetization Broyden mixing: rms(total) = 0.27906E+00 rms(broyden)= 0.27900E+00 rms(prec ) = 0.37269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 2.3117 1.5667 1.1910 1.1910 0.7343 0.6057 0.6057 0.3567 0.3567 0.3246 0.3246 0.1279 0.1279 0.0526 0.0727 0.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126077.60472211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.18698697 PAW double counting = 64502.90720049 -64145.64102675 entropy T*S EENTRO = -0.09914532 eigenvalues EBANDS = -6215.79848988 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37948703 eV energy without entropy = -648.28034171 energy(sigma->0) = -648.32991437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9461661E-02 (-0.1369120E-01) number of electron 559.9999943 magnetization augmentation part 34.6356002 magnetization Broyden mixing: rms(total) = 0.15551E+00 rms(broyden)= 0.15550E+00 rms(prec ) = 0.18591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 2.3302 1.6213 1.6213 1.0650 0.8152 0.6152 0.6152 0.6108 0.3810 0.3810 0.3227 0.1764 0.0526 0.1191 0.1191 0.0727 0.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126079.74679652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.12258241 PAW double counting = 64495.28946113 -64138.00389468 entropy T*S EENTRO = -0.08347616 eigenvalues EBANDS = -6213.61761111 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37002537 eV energy without entropy = -648.28654921 energy(sigma->0) = -648.32828729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1497812E-02 (-0.3727063E-02) number of electron 559.9999943 magnetization augmentation part 34.6247636 magnetization Broyden mixing: rms(total) = 0.10010E+00 rms(broyden)= 0.10008E+00 rms(prec ) = 0.12203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 2.2080 2.2080 1.7567 1.0541 0.8882 0.6475 0.6475 0.7070 0.3890 0.3890 0.4063 0.3285 0.1927 0.0526 0.1164 0.1164 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126094.44621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.15412418 PAW double counting = 64502.46498377 -64145.17630647 entropy T*S EENTRO = -0.08947879 eigenvalues EBANDS = -6198.94534079 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36852756 eV energy without entropy = -648.27904877 energy(sigma->0) = -648.32378816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9625084E-02 (-0.1386253E-02) number of electron 559.9999943 magnetization augmentation part 34.6615728 magnetization Broyden mixing: rms(total) = 0.97310E-01 rms(broyden)= 0.97307E-01 rms(prec ) = 0.12293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 2.6702 2.6702 1.6285 1.0667 1.0667 1.0734 0.6700 0.6700 0.5063 0.5063 0.3869 0.3869 0.3371 0.1869 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126108.96203730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.10345571 PAW double counting = 64488.97811856 -64131.66418608 entropy T*S EENTRO = -0.07703685 eigenvalues EBANDS = -6184.42617625 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37815264 eV energy without entropy = -648.30111580 energy(sigma->0) = -648.33963422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2929288E-02 (-0.1659527E-02) number of electron 559.9999943 magnetization augmentation part 34.5442754 magnetization Broyden mixing: rms(total) = 0.10462E+00 rms(broyden)= 0.10460E+00 rms(prec ) = 0.12712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 2.7429 2.7429 1.6090 1.1599 0.9483 0.9483 0.8313 0.6567 0.6567 0.3853 0.3853 0.4140 0.4140 0.3186 0.1876 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126132.97510329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.14563369 PAW double counting = 64476.98924905 -64119.67723415 entropy T*S EENTRO = -0.11489828 eigenvalues EBANDS = -6160.41843850 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38108193 eV energy without entropy = -648.26618365 energy(sigma->0) = -648.32363279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3958265E-02 (-0.4713488E-02) number of electron 559.9999943 magnetization augmentation part 34.6742438 magnetization Broyden mixing: rms(total) = 0.10368E+00 rms(broyden)= 0.10365E+00 rms(prec ) = 0.13022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 3.0549 2.7100 1.5821 1.1285 1.0667 1.0667 0.6661 0.6661 0.7045 0.7045 0.3852 0.3852 0.3830 0.3830 0.3110 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126130.72975709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.09438378 PAW double counting = 64471.61941174 -64114.29835651 entropy T*S EENTRO = -0.07391895 eigenvalues EBANDS = -6162.66651272 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38504019 eV energy without entropy = -648.31112124 energy(sigma->0) = -648.34808072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4037302E-02 (-0.1224416E-02) number of electron 559.9999943 magnetization augmentation part 34.6122383 magnetization Broyden mixing: rms(total) = 0.22236E-01 rms(broyden)= 0.22215E-01 rms(prec ) = 0.27555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7844 3.4845 2.5756 1.4276 1.2838 1.2838 1.1108 0.8982 0.8982 0.6588 0.6588 0.3855 0.3855 0.5021 0.3937 0.3937 0.2937 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126138.94193064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.11474762 PAW double counting = 64469.59511420 -64112.28110494 entropy T*S EENTRO = -0.09724765 eigenvalues EBANDS = -6154.44029105 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38100289 eV energy without entropy = -648.28375524 energy(sigma->0) = -648.33237907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2487946E-02 (-0.2675599E-03) number of electron 559.9999943 magnetization augmentation part 34.5581699 magnetization Broyden mixing: rms(total) = 0.55067E-01 rms(broyden)= 0.55055E-01 rms(prec ) = 0.69690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8216 3.5129 2.6862 1.6657 1.6039 1.6039 1.0199 0.8745 0.8745 0.6624 0.6624 0.7284 0.5475 0.3855 0.3855 0.3761 0.3761 0.3080 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126146.54844578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13361551 PAW double counting = 64469.16754492 -64111.86256680 entropy T*S EENTRO = -0.11345577 eigenvalues EBANDS = -6146.82989248 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38349084 eV energy without entropy = -648.27003507 energy(sigma->0) = -648.32676295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3422170E-04 (-0.2654034E-03) number of electron 559.9999943 magnetization augmentation part 34.6063463 magnetization Broyden mixing: rms(total) = 0.16592E-01 rms(broyden)= 0.16574E-01 rms(prec ) = 0.20091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 3.9072 2.7147 1.8358 1.8358 1.4495 1.2071 0.9494 0.9494 0.6623 0.6623 0.7808 0.7808 0.5351 0.3855 0.3855 0.3757 0.3757 0.3078 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126149.40679065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.12329188 PAW double counting = 64470.76138020 -64113.46118674 entropy T*S EENTRO = -0.09928379 eigenvalues EBANDS = -6143.97064551 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38352506 eV energy without entropy = -648.28424127 energy(sigma->0) = -648.33388316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7107977E-03 (-0.6447784E-04) number of electron 559.9999943 magnetization augmentation part 34.5993445 magnetization Broyden mixing: rms(total) = 0.19907E-01 rms(broyden)= 0.19906E-01 rms(prec ) = 0.23661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 4.2560 2.7449 1.9674 1.9674 1.5112 1.5112 0.9943 0.9025 0.9025 0.6625 0.6625 0.7030 0.7030 0.3855 0.3855 0.5264 0.3749 0.3749 0.3078 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126153.90040372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13046808 PAW double counting = 64470.65656711 -64113.35997574 entropy T*S EENTRO = -0.10155019 eigenvalues EBANDS = -6139.47905097 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38423586 eV energy without entropy = -648.28268567 energy(sigma->0) = -648.33346076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1047343E-02 (-0.3760736E-03) number of electron 559.9999943 magnetization augmentation part 34.5735523 magnetization Broyden mixing: rms(total) = 0.41906E-01 rms(broyden)= 0.41898E-01 rms(prec ) = 0.52283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 4.3824 3.0990 2.3346 1.7048 1.5697 1.5697 1.0436 0.9166 0.9166 0.6621 0.6621 0.8945 0.6626 0.6626 0.3855 0.3855 0.5007 0.3762 0.3762 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126157.24553547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13726050 PAW double counting = 64469.93413067 -64112.63882661 entropy T*S EENTRO = -0.10887033 eigenvalues EBANDS = -6136.13315152 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38528320 eV energy without entropy = -648.27641287 energy(sigma->0) = -648.33084803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1080126E-03 (-0.2310371E-03) number of electron 559.9999943 magnetization augmentation part 34.6014013 magnetization Broyden mixing: rms(total) = 0.14273E-01 rms(broyden)= 0.14262E-01 rms(prec ) = 0.16330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 4.7660 3.1930 2.4215 1.6576 1.6576 1.4921 1.1500 1.0283 1.0283 0.9279 0.6622 0.6622 0.6894 0.6894 0.3855 0.3855 0.5877 0.4790 0.3761 0.3761 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126157.99721297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13388045 PAW double counting = 64471.33085352 -64114.03500579 entropy T*S EENTRO = -0.10074083 eigenvalues EBANDS = -6135.38665913 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38517519 eV energy without entropy = -648.28443436 energy(sigma->0) = -648.33480477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3351841E-03 (-0.1566516E-04) number of electron 559.9999943 magnetization augmentation part 34.6084433 magnetization Broyden mixing: rms(total) = 0.14334E-01 rms(broyden)= 0.14332E-01 rms(prec ) = 0.17483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 5.0339 3.3309 2.3366 1.7889 1.7889 1.4313 1.4313 0.6622 0.6622 1.0127 0.9188 0.9188 0.8572 0.8572 0.6790 0.6790 0.3855 0.3855 0.4930 0.3760 0.3760 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126158.75429037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13236567 PAW double counting = 64472.07100918 -64114.77362160 entropy T*S EENTRO = -0.09853220 eigenvalues EBANDS = -6134.63215061 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38551037 eV energy without entropy = -648.28697818 energy(sigma->0) = -648.33624427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3791157E-03 (-0.2962771E-04) number of electron 559.9999943 magnetization augmentation part 34.6003056 magnetization Broyden mixing: rms(total) = 0.36600E-02 rms(broyden)= 0.36556E-02 rms(prec ) = 0.43013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 5.6376 3.7636 2.4345 1.7865 1.7865 1.5668 1.5668 0.9541 0.9541 1.0069 0.9741 0.9741 0.6622 0.6622 0.6812 0.6812 0.6727 0.3855 0.3855 0.4917 0.3760 0.3760 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126160.07658060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13443637 PAW double counting = 64472.30533656 -64115.00592545 entropy T*S EENTRO = -0.10117427 eigenvalues EBANDS = -6133.31169165 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38588949 eV energy without entropy = -648.28471521 energy(sigma->0) = -648.33530235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3430512E-03 (-0.1186413E-04) number of electron 559.9999943 magnetization augmentation part 34.6038857 magnetization Broyden mixing: rms(total) = 0.67445E-02 rms(broyden)= 0.67436E-02 rms(prec ) = 0.84272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 5.7609 3.7061 2.2963 1.8742 1.8742 1.5891 1.5891 1.2202 1.2202 1.0469 0.8949 0.8949 0.6622 0.6622 0.6877 0.6877 0.6799 0.6799 0.3855 0.3855 0.4926 0.3760 0.3760 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126160.75760669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13480155 PAW double counting = 64472.45542155 -64115.15508218 entropy T*S EENTRO = -0.10013168 eigenvalues EBANDS = -6132.63334464 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38623254 eV energy without entropy = -648.28610086 energy(sigma->0) = -648.33616670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1720570E-03 (-0.6987626E-05) number of electron 559.9999943 magnetization augmentation part 34.6000417 magnetization Broyden mixing: rms(total) = 0.19530E-02 rms(broyden)= 0.19507E-02 rms(prec ) = 0.22786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 6.1701 4.3315 2.4108 2.4108 1.8700 1.8700 1.4910 1.4910 1.0777 1.0777 0.9797 0.9797 0.6622 0.6622 0.7784 0.7784 0.6833 0.6833 0.7041 0.3855 0.3855 0.4935 0.3760 0.3760 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126161.12539613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13548297 PAW double counting = 64472.17347606 -64114.87303755 entropy T*S EENTRO = -0.10132711 eigenvalues EBANDS = -6132.26531241 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38640460 eV energy without entropy = -648.28507748 energy(sigma->0) = -648.33574104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3770504E-03 (-0.4190249E-05) number of electron 559.9999943 magnetization augmentation part 34.5949793 magnetization Broyden mixing: rms(total) = 0.71097E-02 rms(broyden)= 0.71087E-02 rms(prec ) = 0.88853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 6.7960 4.9095 2.4866 2.4866 1.8261 1.8261 1.5603 1.5603 1.1416 1.1416 0.6622 0.6622 1.0039 1.0039 0.8475 0.8475 0.6824 0.6824 0.6897 0.6897 0.3855 0.3855 0.4928 0.3760 0.3760 0.3076 0.1875 0.0526 0.1166 0.1166 0.0727 0.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126161.65213559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13659058 PAW double counting = 64472.10708565 -64114.80647983 entropy T*S EENTRO = -0.10289918 eigenvalues EBANDS = -6131.73865283 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38678165 eV energy without entropy = -648.28388246 energy(sigma->0) = -648.33533205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8530483E-04 (-0.1634278E-05) number of electron 559.9999943 magnetization augmentation part 34.5949793 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93176.51845429 -Hartree energ DENC = -126161.59736743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.13529233 PAW double counting = 64472.08684135 -64114.78618413 entropy T*S EENTRO = -0.10207939 eigenvalues EBANDS = -6131.79307925 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.38686695 eV energy without entropy = -648.28478757 energy(sigma->0) = -648.33582726 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4835 2 -38.1532 3 -37.3874 4 -37.0988 5 -37.2142 6 -36.9485 7 -37.5623 8 -37.7760 9 -41.3366 10 -41.5144 11 -45.4661 12 -45.3960 13 -45.2734 14 -45.2780 15 -45.6757 16 -45.6742 17 -96.6161 18 -96.6626 19 -97.8518 20 -97.5854 21 -98.1447 22 -97.9125 23 -96.5519 24 -96.5595 25 -96.9660 26 -96.2416 27 -95.2108 28 -95.5010 29 -95.6807 30 -95.2905 31 -96.2327 32 -95.8303 33 -78.1001 34 -76.0979 35 -75.9900 36 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LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1251106 Edisp (eV): -9.61711 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 106669.10224105331.93293************ 239.14761 21.96432 539.37708 Hartree116410.06492115785.99496************ 99.48498 -7.92438 423.67947 E(xc) -2499.56005 -2503.49842 -2498.70326 0.09964 -0.08088 1.01886 Local ************************217281.70399 -327.01071 -5.88989 -950.12126 n-local -677.33834 -682.87353 -674.30285 -1.64717 0.65308 -3.23128 augment 153.33901 167.03197 151.08446 -0.13451 -0.24207 0.05001 Kinetic 10178.40059 10380.30300 10105.85104 -5.32556 -8.09751 -1.66203 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.39780 -11.96733 -7.83410 -0.19840 -0.08373 0.40778 ------------------------------------------------------------------------------------- Total 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-0.275284 7.61490 10.21411 8.77623 0.071082 0.226948 0.077750 7.61490 5.84149 8.77623 -0.587458 -0.006588 0.126862 6.12197 9.72515 8.92343 -0.180320 -0.246516 -0.293782 6.12197 6.33045 8.92343 0.351127 -0.347473 -0.110981 0.91379 10.03966 5.94473 -0.042420 0.247684 0.028224 0.91379 6.01594 5.94473 -0.004303 -0.107170 -0.008481 1.20157 11.22394 6.91266 0.063618 0.233398 0.470441 1.20157 4.83166 6.91266 -0.026451 -0.132157 0.021188 2.49113 8.02780 4.05709 0.063986 -0.005679 -0.177932 3.87104 8.02780 3.21410 0.149180 0.044268 0.066801 6.74173 0.00000 1.92297 0.157384 -0.032098 -0.162394 7.56960 0.00000 0.58456 -0.066950 -0.160843 0.493201 6.22106 0.00000 8.25872 -0.074519 0.034945 0.212394 5.67668 0.00000 9.72511 0.124732 0.194817 -0.328122 1.54457 2.45504 4.94943 0.122992 -0.077132 0.166935 1.54457 13.60056 4.94943 0.217716 0.115699 0.256131 0.71819 1.94068 3.71173 -0.005955 -0.082292 -0.118530 0.71819 14.11492 3.71173 -0.082037 0.143905 -0.044922 5.91996 5.80746 1.57603 -0.210721 -0.137208 0.314527 5.91996 10.24814 1.57603 0.497588 0.054701 -0.498801 7.27908 6.28056 0.97734 0.138740 0.313300 0.332258 7.27908 9.77504 0.97734 -0.493588 0.500741 0.058971 0.78670 2.18631 1.18449 0.602034 -0.162445 -0.126144 0.78670 13.86929 1.18449 0.002203 -0.043922 -0.166744 2.27963 1.69735 1.03730 0.090999 0.099383 0.043140 2.27963 14.35825 1.03730 0.752559 0.510483 0.238516 7.48781 2.01186 4.01599 -0.033860 -0.201652 0.042419 7.48781 14.04374 4.01599 0.004382 0.027426 -0.008230 7.20003 3.19614 3.04807 -0.124113 -0.067804 -0.060323 7.20003 12.85946 3.04807 -0.186565 -0.036140 -0.514144 5.91047 0.00000 5.90364 -0.121286 0.008982 0.168913 4.53056 0.00000 6.74663 0.036711 -0.022056 -0.076452 ----------------------------------------------------------------------------------- total drift: -0.019822 -0.000096 0.022540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -658.0039785230 eV energy without entropy= -657.9018991374 energy(sigma->0) = -657.95293883 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2164443E+02 (-0.2403128E+03) number of electron 559.9999933 magnetization augmentation part 35.1625979 magnetization free energy = -0.626742354489E+03 energy without entropy= -0.626742354489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9676831E+01 (-0.1297829E+02) number of electron 559.9999931 magnetization augmentation part 34.9708668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.636419185673E+03 energy without entropy= -0.636419185673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1895458E+01 (-0.4058752E+00) number of electron 559.9999930 magnetization augmentation part 34.6811264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 1.1448 1.9032 free energy = -0.634523727276E+03 energy without entropy= -0.634523727276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1049430E+01 (-0.2449916E+00) number of electron 559.9999930 magnetization augmentation part 34.5872250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 2.5409 0.9535 1.1216 free energy = -0.633474297155E+03 energy without entropy= -0.633474297155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1394938E-01 (-0.7626917E-01) number of electron 559.9999930 magnetization augmentation part 34.5515607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.6191 1.0943 0.8505 0.8505 free energy = -0.633488246534E+03 energy without entropy= -0.633488246534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7739235E-02 (-0.5950976E-02) number of electron 559.9999930 magnetization augmentation part 34.5632265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.5828 0.9508 1.0704 1.2369 1.2369 free energy = -0.633480507299E+03 energy without entropy= -0.633480507299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5293395E-02 (-0.2551030E-02) number of electron 559.9999930 magnetization augmentation part 34.5581038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.7909 1.7762 1.2163 0.9037 0.9037 0.9354 free energy = -0.633485800694E+03 energy without entropy= -0.633485800694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7361318E-02 (-0.8026471E-03) number of electron 559.9999930 magnetization augmentation part 34.5634133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.7284 1.9550 1.2311 1.0314 1.0314 1.0835 0.8433 free energy = -0.633493162012E+03 energy without entropy= -0.633493162012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5538962E-02 (-0.4356998E-03) number of electron 559.9999930 magnetization augmentation part 34.5634933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.7994 1.9602 1.1030 1.1030 1.1972 0.8713 0.8602 0.8602 free energy = -0.633498700974E+03 energy without entropy= -0.633498700974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2507554E-02 (-0.5571082E-04) number of electron 559.9999930 magnetization augmentation part 34.5636644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.6987 2.2871 1.3599 1.3599 1.2840 0.9731 0.8183 0.9726 0.9726 free energy = -0.633501208528E+03 energy without entropy= -0.633501208528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5554324E-02 (-0.1298009E-03) number of electron 559.9999930 magnetization augmentation part 34.5632928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 3.1588 2.7764 1.6680 1.3709 0.9837 0.9837 1.0429 1.0429 0.8699 0.8699 free energy = -0.633506762852E+03 energy without entropy= -0.633506762852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3647366E-02 (-0.1008246E-03) number of electron 559.9999930 magnetization augmentation part 34.5632758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 3.7639 2.6926 1.6938 1.6938 0.9942 0.9942 1.0883 1.0883 0.9623 0.9623 0.7991 free energy = -0.633510410217E+03 energy without entropy= -0.633510410217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1798936E-02 (-0.3263290E-04) number of electron 559.9999930 magnetization augmentation part 34.5627940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 4.0058 2.7283 1.6570 1.6570 1.2056 1.2056 1.0162 1.0162 0.9589 0.8192 0.8825 0.8825 free energy = -0.633512209153E+03 energy without entropy= -0.633512209153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8218101E-03 (-0.5527313E-05) number of electron 559.9999930 magnetization augmentation part 34.5628391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5990 4.8099 2.8057 1.8579 1.7000 1.7000 1.0419 1.0419 1.2535 0.9636 0.9636 0.9162 0.9162 0.8163 free energy = -0.633513030963E+03 energy without entropy= -0.633513030963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1036588E-02 (-0.1383985E-04) number of electron 559.9999930 magnetization augmentation part 34.5628419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6364 5.4056 2.8983 2.4212 1.6871 1.6871 1.0569 1.0569 1.0067 1.0067 1.0473 0.9686 0.9686 0.9071 0.7914 free energy = -0.633514067551E+03 energy without entropy= -0.633514067551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3524716E-03 (-0.2301480E-05) number of electron 559.9999930 magnetization augmentation part 34.5627674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 5.6828 2.8924 2.5505 1.8207 1.8207 1.0415 1.0415 1.1605 1.1605 0.9676 0.9676 0.9918 0.9918 0.8248 0.8428 free energy = -0.633514420022E+03 energy without entropy= -0.633514420022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2224611E-03 (-0.1387141E-05) number of electron 559.9999930 magnetization augmentation part 34.5628070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 5.9641 3.0259 2.6843 1.9623 1.9623 1.0231 1.0231 1.2239 1.2239 1.0008 1.0008 0.9577 0.9577 0.9557 0.9557 0.8112 free energy = -0.633514642484E+03 energy without entropy= -0.633514642484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1454092E-03 (-0.7137365E-06) number of electron 559.9999930 magnetization augmentation part 34.5628133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 6.4615 3.7547 2.6693 2.4611 1.6190 1.6190 1.0815 1.0815 1.0875 1.0875 0.9732 0.9732 1.0228 1.0228 0.9017 0.8333 0.8333 free energy = -0.633514787893E+03 energy without entropy= -0.633514787893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8228071E-04 (-0.5560513E-06) number of electron 559.9999930 magnetization augmentation part 34.5628133 magnetization free energy = -0.633514870173E+03 energy without entropy= -0.633514870173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4275 2 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-77.1649 87 -42.0930 88 -44.0646 89 -41.2752 90 -44.2943 91 -40.6438 92 -41.0293 93 -41.2791 94 -41.3836 95 -39.9921 96 -40.8505 97 -39.3310 98 -40.6932 99 -41.9025 100 -40.9254 101 -41.5384 102 -40.5412 103 -42.1687 104 -41.6460 105 -41.4578 106 -40.9387 107 -42.2418 108 -41.9588 109 -39.5138 110 -40.6562 111 -38.8861 112 -40.5820 113 -40.6406 114 -40.3220 115 -40.9027 116 -40.8272 117 -40.7490 118 -40.2257 119 -41.3222 120 -40.4910 121 -40.8359 122 -42.1496 123 -39.6047 124 -40.9964 125 -40.4445 126 -40.9683 127 -40.3046 128 -40.7625 129 -40.9598 130 -40.9828 E-fermi : -1.6617 XC(G=0): -4.2360 alpha+bet : -3.3226 Fermi energy: -1.6617225014 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.1438 2.00000 2 -30.8788 2.00000 3 -30.8535 2.00000 4 -30.5238 2.00000 5 -30.4979 2.00000 6 -30.3457 2.00000 7 -30.0586 2.00000 8 -29.9091 2.00000 9 -29.3499 2.00000 10 -29.0460 2.00000 11 -28.8490 2.00000 12 -28.7819 2.00000 13 -26.4849 2.00000 14 -26.2075 2.00000 15 -26.0317 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2.00000 66 -15.6639 2.00000 67 -15.5693 2.00000 68 -15.5466 2.00000 69 -15.2121 2.00000 70 -15.1906 2.00000 71 -14.6565 2.00000 72 -14.6318 2.00000 73 -14.6093 2.00000 74 -14.4555 2.00000 75 -14.4057 2.00000 76 -14.3939 2.00000 77 -14.3704 2.00000 78 -14.3350 2.00000 79 -14.2922 2.00000 80 -14.1089 2.00000 81 -14.0249 2.00000 82 -14.0113 2.00000 83 -14.0000 2.00000 84 -13.9857 2.00000 85 -13.9559 2.00000 86 -13.9021 2.00000 87 -13.8769 2.00000 88 -13.8202 2.00000 89 -13.5940 2.00000 90 -13.5622 2.00000 91 -13.5310 2.00000 92 -13.4979 2.00000 93 -13.4194 2.00000 94 -13.3575 2.00000 95 -12.6240 2.00000 96 -12.4036 2.00000 97 -12.3291 2.00000 98 -12.1093 2.00000 99 -11.8509 2.00000 100 -11.6509 2.00000 101 -11.3298 2.00000 102 -11.2119 2.00000 103 -11.1788 2.00000 104 -11.1381 2.00000 105 -11.1040 2.00000 106 -10.9984 2.00000 107 -10.9873 2.00000 108 -10.8669 2.00000 109 -10.8233 2.00000 110 -10.7199 2.00000 111 -10.6297 2.00000 112 -10.6026 2.00000 113 -10.5799 2.00000 114 -10.4092 2.00000 115 -10.3472 2.00000 116 -10.3258 2.00000 117 -10.2912 2.00000 118 -10.2350 2.00000 119 -10.0809 2.00000 120 -10.0541 2.00000 121 -9.9434 2.00000 122 -9.9274 2.00000 123 -9.8808 2.00000 124 -9.8515 2.00000 125 -9.7995 2.00000 126 -9.7014 2.00000 127 -9.6599 2.00000 128 -9.6184 2.00000 129 -9.5119 2.00000 130 -9.4707 2.00000 131 -9.4469 2.00000 132 -9.3618 2.00000 133 -9.2880 2.00000 134 -9.2141 2.00000 135 -9.0226 2.00000 136 -8.9445 2.00000 137 -8.9043 2.00000 138 -8.8993 2.00000 139 -8.8520 2.00000 140 -8.7374 2.00000 141 -8.5905 2.00000 142 -8.5187 2.00000 143 -8.4828 2.00000 144 -8.4570 2.00000 145 -8.4143 2.00000 146 -8.3461 2.00000 147 -8.2402 2.00000 148 -8.2068 2.00000 149 -8.1460 2.00000 150 -8.1367 2.00000 151 -8.0670 2.00000 152 -7.9773 2.00000 153 -7.8483 2.00000 154 -7.8136 2.00000 155 -7.7736 2.00000 156 -7.6557 2.00000 157 -7.6176 2.00000 158 -7.6032 2.00000 159 -7.5811 2.00000 160 -7.5270 2.00000 161 -7.4942 2.00000 162 -7.4435 2.00000 163 -7.4026 2.00000 164 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0.352E+02 0.971E+00 0.866E+02 -.345E+02 0.736E+00 -.752E+01 -.608E+00 0.369E-04 -.133E-03 -.680E-05 0.174E+02 -.820E+01 0.120E+03 -.210E+02 0.974E+01 -.128E+03 0.315E+01 -.157E+01 0.708E+01 -.422E-04 0.405E-04 -.157E-04 0.133E+02 0.883E+01 0.122E+03 -.156E+02 -.996E+01 -.127E+03 0.272E+01 0.144E+01 0.627E+01 0.721E-04 -.330E-04 0.899E-04 -.251E+02 -.387E+00 0.249E+02 0.291E+02 0.364E+00 -.333E+02 -.364E+01 -.931E-02 0.738E+01 0.686E-05 0.718E-05 0.352E-04 0.807E+02 -.517E+00 -.711E+02 -.890E+02 0.441E+00 0.708E+02 0.827E+01 0.109E-01 0.163E+00 0.730E-04 -.121E-04 -.321E-04 ----------------------------------------------------------------------------------------------- 0.734E+01 0.298E+01 0.477E+01 0.114E-12 -.994E-13 0.551E-11 -.735E+01 -.297E+01 -.483E+01 0.279E-03 -.618E-03 -.751E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35789 8.03202 3.88920 -0.152910 0.038545 -0.075595 4.70680 8.02652 6.13969 0.146119 0.005917 0.123096 5.59331 12.97635 6.05060 0.240353 0.155241 0.176401 5.59450 3.08374 6.07208 0.261002 -0.273610 -0.404271 0.03262 -0.00297 6.09054 -0.076484 -0.022309 -0.007567 3.70301 0.00002 3.80362 0.107282 -0.026448 -0.050270 2.81163 4.92247 3.89111 0.390415 -0.348430 0.082856 2.81456 11.12976 3.90816 0.190338 0.323245 -0.359671 8.99675 12.06540 4.98822 -0.183979 0.242974 0.590758 8.99705 3.98934 4.99090 -0.208994 -0.238139 0.430156 2.42606 12.08097 0.16868 -0.710811 0.015327 1.451250 1.24770 3.96806 9.72514 0.052812 0.039263 -1.686822 0.01342 8.03307 0.15825 0.202402 0.148032 2.272514 3.59113 8.02219 9.79417 -0.145026 -0.059422 -2.237139 7.12674 3.99737 0.23505 -0.677672 -0.162548 1.761361 6.00373 12.06587 9.78905 1.172322 0.279855 -1.653244 8.62526 13.38877 8.06080 -8.468234 -12.516089 -5.116359 8.32284 2.58510 8.05400 10.969944 5.580653 -5.847055 3.49924 10.82451 7.94853 32.241016 -2.508598 -6.011577 3.85899 5.11165 7.99560 -18.699266 24.800447 -10.635027 0.15532 5.22964 1.97031 -34.146901 2.468168 7.998693 9.41216 10.93597 1.94967 18.106112 -22.877137 7.781680 4.52673 2.68406 1.91503 7.236671 9.287077 5.956565 4.82573 13.46244 1.94130 -10.708777 -4.931547 5.692966 1.48065 8.02479 5.81094 0.138738 0.088862 0.256950 7.69025 8.03742 7.11696 0.106514 0.140126 0.015514 2.76829 14.26606 6.30106 -0.102897 -0.102926 -0.238420 2.76157 1.79388 6.32073 0.010735 0.194331 0.350002 6.92595 0.00366 4.16348 0.084130 -0.073946 0.070025 0.71164 -0.00879 2.84909 0.002535 -0.192801 0.076278 5.63906 6.24339 3.63468 -0.126040 0.064142 -0.284790 5.63227 9.80582 3.65987 -0.071589 -0.149038 0.226500 4.60143 11.91873 8.61029 -4.235796 -2.127690 -1.854554 4.47080 4.22073 8.53200 14.323116 -20.383768 11.642366 9.26491 12.17123 8.52131 0.854689 -0.212271 0.215421 9.39350 3.96717 8.58833 -2.719518 -1.968842 -0.569556 6.95184 13.08658 8.52018 3.204663 1.119406 -0.613500 7.11585 2.93400 8.44237 -9.573224 1.649731 2.931187 8.96789 14.56690 8.50885 3.702707 10.678229 4.027559 9.03035 1.48778 8.52517 1.804313 -4.212919 1.700948 4.28126 9.40223 8.63574 -1.351711 1.798763 -0.327968 4.20858 6.66814 8.61761 0.378040 -3.136429 -0.652147 2.37823 10.94057 8.37992 -25.962636 2.558820 9.032218 2.20045 5.09751 8.44827 3.508669 -0.154419 -0.478501 8.48915 13.36506 6.50146 0.570715 0.555076 1.742916 8.54553 2.71273 6.49611 -0.764418 -0.947180 2.342516 3.89290 10.71225 6.54451 -1.159952 0.140563 0.286349 3.82883 5.37232 6.52951 0.792534 -0.966438 1.424614 1.73171 8.01860 9.07824 1.304497 0.194659 -2.441374 1.89758 8.03798 0.66551 -1.931503 -0.141874 3.101349 7.52561 10.77424 5.70926 -0.298702 0.155319 -0.782958 7.52659 5.28486 5.70036 -0.182961 -0.142856 -0.410610 2.00803 13.87803 9.24093 -2.021890 0.966774 1.239128 1.97615 2.23012 9.29014 -0.931748 -1.847300 -1.796088 6.82315 10.26239 9.40639 0.284657 -1.121315 -1.028663 6.85435 5.83454 9.38255 -1.125187 0.199846 1.136911 0.81993 11.00429 6.01320 0.800852 1.582923 1.708407 0.82119 5.04606 6.02586 0.066137 -0.557512 -0.227043 2.87792 8.02895 3.13736 0.562865 -0.134052 -0.684427 3.90359 3.87541 1.41912 -1.189887 1.228406 -0.665425 3.78175 12.09163 1.34646 2.976873 1.818335 1.067888 8.62950 4.13735 1.37928 4.111210 2.117037 1.354327 8.76466 11.83881 1.45035 -13.649365 18.610769 -9.590170 1.25554 5.13018 1.51158 27.565896 -2.396029 -10.596055 1.42629 10.94130 1.43939 -3.788936 0.159926 0.566186 8.94827 6.66747 1.36919 1.507441 -1.912904 0.204624 9.02533 9.37820 1.38467 -0.301728 3.031583 0.528749 4.20085 1.50114 1.41748 -2.951548 -8.848440 -3.865177 4.14672 14.55459 1.40116 -1.569843 3.857730 -1.903767 6.21883 2.98448 1.51755 -2.592064 -0.946764 0.527521 6.05325 13.10696 1.59111 9.241093 -1.669281 -2.496028 9.44696 5.36048 3.41493 1.164344 -0.102034 -0.608545 9.50735 10.66785 3.41682 -0.769362 0.827811 -0.720261 4.57747 2.70335 3.46288 -0.452031 -0.233410 -1.869591 4.52069 13.32917 3.45927 0.817888 0.573136 -2.129235 6.67770 0.01064 0.91342 -1.421156 -0.095405 1.246900 6.49440 -0.01296 9.25301 1.590684 0.064884 -1.825842 0.87317 2.76119 4.25585 0.499546 -0.502574 0.094407 0.87504 13.29183 4.24956 0.416784 0.450419 0.209126 6.44698 5.82075 0.66703 -0.447024 0.765903 1.567171 6.41221 10.18142 0.71622 -0.274850 -0.069867 -1.412246 1.53190 2.21437 0.58232 2.710352 -0.669456 -0.891384 1.55814 13.79808 0.55614 0.971156 1.850526 1.314983 7.58612 3.00457 3.93096 0.040421 -0.730792 0.283574 7.58714 13.05793 3.94582 -0.592282 -0.298385 -1.767304 5.50736 -0.00191 6.79528 -0.288266 0.133141 0.893453 1.66079 8.03056 8.01066 0.320159 -0.214564 2.013986 0.84093 8.03547 9.36233 -2.029813 0.060596 0.632020 2.19071 8.02469 1.74836 -0.423381 0.216645 -1.531834 2.71091 8.01963 0.24659 2.996881 -0.123569 -1.671458 6.84889 10.48139 5.00256 0.292661 0.108965 0.365661 6.85495 5.57151 5.00908 0.133636 -0.051551 0.080401 7.68637 9.97012 6.24724 0.077557 -0.310371 0.233740 7.68265 6.08209 6.25149 0.100152 0.241423 0.270209 2.45765 13.83589 8.40567 0.770138 0.008442 -1.281047 2.48842 2.22235 8.37677 -0.702407 -0.037294 1.245646 1.11264 14.29945 8.98342 1.764144 -0.760891 0.704963 1.08224 1.71702 8.97010 1.692960 1.052434 0.811848 7.61833 10.22506 8.77998 -0.956243 0.369172 0.987694 7.58656 5.84117 8.78235 1.208391 -0.180158 -0.851638 6.11327 9.71326 8.90925 0.430830 0.708600 0.617927 6.13891 6.31369 8.91807 0.047923 0.038463 0.065519 0.91174 10.05161 5.94610 0.046955 -1.275421 -0.115645 0.91358 6.01077 5.94432 0.028771 0.464326 0.053553 1.20464 11.23520 6.93535 -1.241563 -0.116211 -1.614389 1.20029 4.82528 6.91368 -0.162017 -0.020951 0.202982 2.49422 8.02753 4.04850 -0.269205 0.037862 0.148173 3.87823 8.02994 3.21732 -0.635473 0.054084 -0.178440 6.74933 -0.00155 1.91514 0.002026 0.157229 -1.100587 7.56637 -0.00776 0.60836 1.760546 -0.078606 -0.361261 6.21746 0.00169 8.26897 0.263016 -0.175151 1.324480 5.68270 0.00940 9.70928 -2.023897 0.126034 1.072274 1.55051 2.45132 4.95748 -0.402890 0.252220 -0.335937 1.55508 13.60614 4.96178 -0.364115 -0.223986 -0.414469 0.71790 1.93671 3.70601 -0.035611 0.296230 0.108291 0.71423 14.12186 3.70956 0.003281 -0.213077 0.180735 5.90980 5.80084 1.59121 0.837427 -0.189344 -1.696204 5.94397 10.25078 1.55197 -0.664942 0.221294 0.714380 7.28578 6.29568 0.99337 -0.233897 -0.321045 -0.233874 7.25527 9.79919 0.98018 0.642885 -0.353175 0.148939 0.81575 2.17848 1.17841 -1.763831 -0.246170 1.454297 0.78681 13.86717 1.17645 0.467293 0.077328 -0.535635 2.28402 1.70214 1.03938 -1.323207 0.842931 -0.927696 2.31593 14.38288 1.04881 -1.410888 -1.332205 -1.222720 7.48618 2.00214 4.01804 0.061591 0.742421 -0.055580 7.48803 14.04506 4.01559 0.027426 0.034072 0.111620 7.19405 3.19287 3.04516 -0.367672 -0.018800 -0.515457 7.19103 12.85771 3.02327 0.396785 0.280352 1.318628 5.90462 0.00043 5.91179 0.293387 -0.032441 -0.980721 4.53234 -0.00106 6.74294 -0.060181 -0.064865 -0.131513 ----------------------------------------------------------------------------------- total drift: -0.006738 0.011053 -0.069775 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -643.1665804008 eV energy without entropy= -643.1665804008 energy(sigma->0) = -643.16658040 d Force =-0.1868472E+02[-0.541E+02, 0.168E+02] d Energy =-0.1483740E+02-0.385E+01 d Force = 0.6279978E+03[ 0.485E+03, 0.771E+03] d Ewald = 0.6292633E+03-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 14.837398 1 .order 18.684719 -16.757403 54.126840 (g-gl).g = 0.168E+02 g.g = 0.168E+02 gl.gl = 0.000E+00 g(Force) = 0.168E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.30550 (harmonic = 0.23641) maximal distance =0.06514240 next E = -660.673365 (d E = -2.66939) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1535596E+02 (-0.1145970E+03) number of electron 559.9999947 magnetization augmentation part 34.8776748 magnetization free energy = -0.648870750700E+03 energy without entropy= -0.648870714795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3431989E+01 (-0.5280949E+01) number of electron 559.9999946 magnetization augmentation part 34.5620172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 0.7031 free energy = -0.652302739888E+03 energy without entropy= -0.652235232191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5804017E+00 (-0.4151619E+00) number of electron 559.9999945 magnetization augmentation part 34.6865676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 1.3432 1.3432 free energy = -0.651722338211E+03 energy without entropy= -0.651710094954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4178697E+01 (-0.5140845E+01) number of electron 559.9999950 magnetization augmentation part 33.8491774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 1.9052 1.2579 0.2650 free energy = -0.655901035052E+03 energy without entropy= -0.655901035052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3196017E+01 (-0.6872028E+01) number of electron 559.9999951 magnetization augmentation part 34.0463791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 2.0807 1.2043 0.2996 0.1942 free energy = -0.652705018370E+03 energy without entropy= -0.652652890161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1275757E+01 (-0.2070154E+01) number of electron 559.9999944 magnetization augmentation part 34.4893519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 2.2159 1.1621 0.4303 0.1919 0.1919 free energy = -0.651429261819E+03 energy without entropy= -0.651380152492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1002667E+00 (-0.8493865E+00) number of electron 559.9999945 magnetization augmentation part 34.7765319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8045 2.4102 1.0750 0.6659 0.2344 0.2344 0.2072 free energy = -0.651328995096E+03 energy without entropy= -0.651328989486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2011273E+00 (-0.3458141E-01) number of electron 559.9999945 magnetization augmentation part 34.7179067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 2.5011 0.9130 0.8159 0.8159 0.2592 0.2378 0.2378 free energy = -0.651127867763E+03 energy without entropy= -0.651127516348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1031609E+00 (-0.1897955E-01) number of electron 559.9999946 magnetization augmentation part 34.5719372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 2.5128 0.9120 0.8188 0.8188 0.3718 0.2406 0.2406 0.2239 free energy = -0.651024706826E+03 energy without entropy= -0.650965653683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2436372E-01 (-0.4305803E-02) number of electron 559.9999945 magnetization augmentation part 34.6218528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.5117 0.8757 0.8757 0.8820 0.5333 0.2598 0.2598 0.2779 0.2779 free energy = -0.651000343103E+03 energy without entropy= -0.650955157211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1859322E-01 (-0.1483863E-02) number of electron 559.9999946 magnetization augmentation part 34.5235930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.5088 0.8886 0.8257 0.8257 0.6079 0.6079 0.2392 0.2392 0.2527 0.1838 free energy = -0.650981749886E+03 energy without entropy= -0.650903595314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1662558E-01 (-0.5191092E-03) number of electron 559.9999946 magnetization augmentation part 34.5738466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7723 2.4842 1.0346 1.0346 0.9492 0.7785 0.7785 0.4906 0.2413 0.2413 0.2313 0.2313 free energy = -0.650965124311E+03 energy without entropy= -0.650903592062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3472482E-01 (-0.5003676E-02) number of electron 559.9999945 magnetization augmentation part 34.5940127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 2.5025 1.2215 1.2215 0.9271 0.7781 0.7781 0.6570 0.2412 0.2412 0.2350 0.2164 0.2164 free energy = -0.650930399492E+03 energy without entropy= -0.650874691653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2123416E-01 (-0.3408592E-02) number of electron 559.9999945 magnetization augmentation part 34.5729179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 2.5287 1.5018 1.5018 0.9486 0.7713 0.7713 0.7207 0.2321 0.2321 0.2362 0.2362 0.2480 0.2480 free energy = -0.650909165337E+03 energy without entropy= -0.650845449063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1964954E-01 (-0.9364146E-02) number of electron 559.9999945 magnetization augmentation part 34.5576445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7394 2.5328 1.5357 1.5357 0.9501 0.7717 0.7717 0.7398 0.2378 0.2378 0.2336 0.2336 0.2538 0.2538 0.0635 free energy = -0.650889515799E+03 energy without entropy= -0.650817848175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8620315E-02 (-0.6560973E-03) number of electron 559.9999945 magnetization augmentation part 34.5272249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7488 2.6456 1.6382 1.6382 0.9469 0.7822 0.7822 0.6271 0.6271 0.2400 0.2400 0.3066 0.2276 0.2222 0.2222 0.0853 free energy = -0.650898136114E+03 energy without entropy= -0.650821018200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3678790E-02 (-0.7855574E-02) number of electron 559.9999944 magnetization augmentation part 34.4683274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 2.6511 1.6291 1.6291 0.9220 0.7779 0.7779 0.6218 0.6218 0.3238 0.2402 0.2402 0.2240 0.2152 0.2152 0.1142 0.0383 free energy = -0.650901814904E+03 energy without entropy= -0.650814963687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6253042E-02 (-0.4745105E-03) number of electron 559.9999944 magnetization augmentation part 34.4841770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 2.6266 1.6887 1.6887 0.9607 0.8395 0.8395 0.6595 0.6595 0.5131 0.2377 0.2377 0.2440 0.2440 0.2422 0.2295 0.1311 0.0644 free energy = -0.650895561862E+03 energy without entropy= -0.650810231236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1574929E-01 (-0.1305117E-02) number of electron 559.9999945 magnetization augmentation part 34.5526042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.6314 1.6869 1.6869 1.1355 1.1355 0.8360 0.7893 0.7893 0.6345 0.6345 0.2391 0.2391 0.2560 0.2297 0.2361 0.2361 0.1339 0.0635 free energy = -0.650879812573E+03 energy without entropy= -0.650809379518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2268854E-02 (-0.2059037E-02) number of electron 559.9999945 magnetization augmentation part 34.5675772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 2.6393 1.5417 1.5417 1.5157 1.5157 0.7138 0.7138 0.7991 0.7015 0.7015 0.6090 0.2389 0.2389 0.2533 0.2286 0.2357 0.2357 0.1337 0.0635 free energy = -0.650877543719E+03 energy without entropy= -0.650811604223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1999603E-02 (-0.2190308E-02) number of electron 559.9999945 magnetization augmentation part 34.6065150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7816 2.5950 1.8148 1.8148 1.4174 1.4174 0.7538 0.7538 0.8597 0.8597 0.8306 0.5702 0.2389 0.2389 0.3141 0.2358 0.2358 0.2559 0.2282 0.1336 0.0635 free energy = -0.650875544116E+03 energy without entropy= -0.650822401744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7112262E-03 (-0.5343981E-03) number of electron 559.9999945 magnetization augmentation part 34.6126926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 2.1277 2.1277 1.4594 1.4594 1.3987 1.3987 0.9788 0.7463 0.7463 0.7720 0.5606 0.5393 0.5393 0.2389 0.2389 0.2545 0.2284 0.2358 0.2358 0.1336 0.0635 free energy = -0.650876255342E+03 energy without entropy= -0.650826415227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8123803E-03 (-0.7829510E-03) number of electron 559.9999945 magnetization augmentation part 34.5947573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7859 2.3312 2.3312 1.6440 1.6440 1.1933 1.1933 0.9440 0.9440 0.7353 0.7353 0.5934 0.5934 0.3896 0.3896 0.2389 0.2389 0.2543 0.2284 0.2357 0.2357 0.1336 0.0635 free energy = -0.650875442962E+03 energy without entropy= -0.650817191476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2841618E-03 (-0.1324392E-03) number of electron 559.9999945 magnetization augmentation part 34.5904318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.3779 2.1568 1.7273 1.7273 1.1243 1.1243 0.9726 0.9726 0.7355 0.7355 0.7685 0.7685 0.4764 0.4764 0.4784 0.2389 0.2389 0.2544 0.2284 0.2357 0.2357 0.1336 0.0635 free energy = -0.650875727124E+03 energy without entropy= -0.650815735996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1574012E-03 (-0.1377794E-03) number of electron 559.9999945 magnetization augmentation part 34.5951938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 2.6824 1.8958 1.8958 2.0450 1.8999 1.0392 1.0392 1.1487 0.7401 0.7401 0.8657 0.8657 0.5833 0.5833 0.4889 0.4889 0.2389 0.2389 0.2544 0.2284 0.2357 0.2357 0.1336 0.0635 free energy = -0.650875884525E+03 energy without entropy= -0.650817732926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1030213E-02 (-0.1131939E-03) number of electron 559.9999945 magnetization augmentation part 34.5800562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 2.9626 2.4660 2.0594 2.0594 1.3053 1.3053 1.0365 1.0365 0.9487 0.9487 0.7346 0.7346 0.6806 0.5730 0.5730 0.5608 0.4900 0.2389 0.2389 0.2544 0.2284 0.2357 0.2357 0.1336 0.0635 free energy = -0.650876914738E+03 energy without entropy= -0.650812571988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6356731E-04 (-0.9152026E-04) number of electron 559.9999945 magnetization augmentation part 34.5800562 magnetization free energy = -0.650876851171E+03 energy without entropy= -0.650815608002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4252 2 -38.1114 3 -37.2043 4 -37.1494 5 -37.1821 6 -36.8817 7 -37.6549 8 -37.6352 9 -41.3112 10 -41.3885 11 -44.7791 12 -44.6786 13 -45.2926 14 -45.2842 15 -44.9860 16 -45.0148 17 -96.4437 18 -96.4351 19 -97.9636 20 -97.7297 21 -98.2558 22 -98.0324 23 -96.3137 24 -96.3046 25 -97.0040 26 -96.1533 27 -95.1790 28 -95.5024 29 -95.5831 30 -95.2358 31 -96.1692 32 -95.7690 33 -77.6882 34 -77.0870 35 -75.8498 36 -76.5249 37 -76.5331 38 -75.7804 39 -75.8904 40 -75.9562 41 -78.1071 42 -77.8129 43 -77.4700 44 -77.6717 45 -76.2856 46 -76.2944 47 -77.4321 48 -77.2480 49 -79.7181 50 -79.5312 51 -77.5799 52 -77.6466 53 -75.5909 54 -77.9387 55 -79.3089 56 -76.4924 57 -77.6939 58 -77.7927 59 -78.4316 60 -75.8274 61 -76.4915 62 -77.8902 63 -77.3562 64 -77.6434 65 -77.7581 66 -78.3358 67 -78.0284 68 -75.8603 69 -75.8829 70 -76.5791 71 -75.8358 72 -77.9263 73 -77.7292 74 -76.0300 75 -75.9625 76 -75.7227 77 -75.6163 78 -77.2534 79 -77.1980 80 -78.8804 81 -76.1137 82 -75.7999 83 -78.5135 84 -77.2561 85 -77.0894 86 -76.7895 87 -42.5400 88 -43.6931 89 -41.8614 90 -43.7646 91 -40.7389 92 -40.9478 93 -41.1795 94 -41.2097 95 -39.3980 96 -40.8920 97 -39.1239 98 -40.7751 99 -42.5422 100 -40.6043 101 -42.4838 102 -40.4806 103 -41.4252 104 -41.4497 105 -40.8902 106 -41.1742 107 -41.8513 108 -41.8740 109 -39.4222 110 -40.1281 111 -38.9357 112 -40.1370 113 -40.4144 114 -40.2517 115 -40.6279 116 -40.5974 117 -41.6062 118 -39.8620 119 -42.2816 120 -40.2888 121 -40.0836 122 -41.9733 123 -39.3685 124 -41.2075 125 -40.5595 126 -40.4983 127 -40.6616 128 -40.2337 129 -40.3400 130 -40.5734 E-fermi : -2.0932 XC(G=0): -4.3039 alpha+bet : -3.3226 Fermi energy: -2.0931559069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.1419 2.00000 2 -30.8462 2.00000 3 -30.3811 2.00000 4 -30.3632 2.00000 5 -29.9321 2.00000 6 -29.8975 2.00000 7 -29.8755 2.00000 8 -29.6145 2.00000 9 -26.6892 2.00000 10 -26.4449 2.00000 11 -26.3766 2.00000 12 -26.1505 2.00000 13 -24.8385 2.00000 14 -24.8323 2.00000 15 -24.7346 2.00000 16 -24.7097 2.00000 17 -24.2353 2.00000 18 -24.1194 2.00000 19 -23.7923 2.00000 20 -23.4210 2.00000 21 -22.9455 2.00000 22 -22.9312 2.00000 23 -22.8621 2.00000 24 -22.6151 2.00000 25 -22.5889 2.00000 26 -22.5499 2.00000 27 -22.3865 2.00000 28 -22.3747 2.00000 29 -22.3609 2.00000 30 -22.3041 2.00000 31 -22.2571 2.00000 32 -22.2179 2.00000 33 -22.1940 2.00000 34 -22.1390 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0.00000 284 -1.1998 0.00000 285 -1.0631 0.00000 286 -1.0417 0.00000 287 1.0796 0.00000 288 1.1185 0.00000 289 1.3497 0.00000 290 1.3894 0.00000 291 1.4190 0.00000 292 1.6983 0.00000 293 1.7483 0.00000 294 1.8333 0.00000 295 2.0347 0.00000 296 2.1010 0.00000 297 2.2833 0.00000 298 2.3438 0.00000 299 2.4207 0.00000 300 2.4806 0.00000 301 2.4998 0.00000 302 2.5530 0.00000 303 2.6418 0.00000 304 2.8810 0.00000 305 3.0068 0.00000 306 3.0843 0.00000 307 3.0916 0.00000 308 3.2292 0.00000 309 3.2698 0.00000 310 3.3188 0.00000 311 3.3829 0.00000 312 3.4538 0.00000 313 3.5254 0.00000 314 3.5380 0.00000 315 3.6077 0.00000 316 3.6374 0.00000 317 3.7105 0.00000 318 3.7225 0.00000 319 3.7986 0.00000 320 3.8084 0.00000 321 3.8534 0.00000 322 3.9094 0.00000 323 3.9169 0.00000 324 3.9331 0.00000 325 3.9842 0.00000 326 4.0322 0.00000 327 4.0862 0.00000 328 4.0931 0.00000 329 4.1267 0.00000 330 4.2425 0.00000 331 4.2898 0.00000 332 4.3116 0.00000 333 4.3553 0.00000 334 4.3934 0.00000 335 4.4158 0.00000 336 4.4713 0.00000 337 4.5038 0.00000 338 4.5297 0.00000 339 4.5812 0.00000 340 4.6500 0.00000 341 4.6599 0.00000 342 4.6836 0.00000 343 4.7155 0.00000 344 4.7442 0.00000 345 4.7867 0.00000 346 4.7957 0.00000 347 4.8287 0.00000 348 4.8487 0.00000 349 4.8953 0.00000 350 4.9342 0.00000 351 4.9654 0.00000 352 4.9717 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.1419 2.00000 2 -30.8462 2.00000 3 -30.3811 2.00000 4 -30.3632 2.00000 5 -29.9321 2.00000 6 -29.8975 2.00000 7 -29.8755 2.00000 8 -29.6145 2.00000 9 -26.6892 2.00000 10 -26.4449 2.00000 11 -26.3766 2.00000 12 -26.1505 2.00000 13 -24.8386 2.00000 14 -24.8324 2.00000 15 -24.7347 2.00000 16 -24.7097 2.00000 17 -24.2353 2.00000 18 -24.1194 2.00000 19 -23.7923 2.00000 20 -23.4210 2.00000 21 -22.9456 2.00000 22 -22.9312 2.00000 23 -22.8619 2.00000 24 -22.6153 2.00000 25 -22.5885 2.00000 26 -22.5497 2.00000 27 -22.3866 2.00000 28 -22.3725 2.00000 29 -22.3606 2.00000 30 -22.3061 2.00000 31 -22.2544 2.00000 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-0.147569 -0.615803 -0.316691 4.16314 14.59208 1.39938 -0.725991 0.169056 -0.381978 6.14602 2.95914 1.55148 0.078622 0.293801 -0.531427 6.09544 13.10741 1.57395 0.788770 -0.133634 0.027221 9.46848 5.35382 3.42497 -0.132728 0.144103 -0.340097 9.48692 10.69345 3.42555 0.237654 -0.341309 -0.350239 4.55236 2.69628 3.44212 0.474311 0.168091 -0.146163 4.53501 13.35227 3.44102 -0.146969 -0.440256 -0.246530 6.66640 0.00325 0.93450 -0.137793 0.166500 -0.060850 6.50469 -0.00396 9.22440 0.152307 -0.245068 0.081863 0.88021 2.75256 4.25905 0.018896 0.034614 -0.051238 0.88078 13.30226 4.25713 0.029338 -0.078178 -0.071738 6.43804 5.83516 0.70632 0.042297 -0.046648 -0.265238 6.42742 10.20412 0.72135 -0.377438 -0.526547 -0.544392 1.55963 2.21314 0.59135 0.181879 -0.209684 -0.373640 1.56765 13.82928 0.58335 0.253311 -0.064353 -0.114378 7.58245 2.99703 3.93074 0.093580 -0.060060 0.067630 7.58276 13.06068 3.93528 -0.075990 -0.170861 -0.336819 5.50784 -0.00058 6.81052 -0.086014 0.003392 -0.046595 1.66015 8.02864 8.02948 0.145513 -0.027063 0.400097 0.83473 8.03014 9.37194 -0.447471 0.123822 -0.011040 2.18365 8.02685 1.71617 -0.087342 0.020463 -0.074344 2.72064 8.02530 0.23897 0.573630 -0.147163 -0.311529 6.85454 10.48240 5.00863 -0.014937 0.023162 -0.000710 6.85639 5.57238 5.01062 0.023246 -0.041351 0.007839 7.68432 9.96898 6.24846 0.065534 -0.056559 0.039814 7.68318 6.08558 6.24976 0.017543 -0.021568 0.111235 2.47431 13.83545 8.39110 -0.087720 0.012260 -0.111139 2.48371 2.22096 8.38227 -0.167484 0.002407 0.312321 1.11950 14.30564 8.98340 0.279158 -0.332113 0.190233 1.11021 1.73801 8.97933 0.000644 -0.052693 0.046351 7.61595 10.21746 8.77738 -0.248551 0.294166 0.357563 7.60624 5.84139 8.77810 -0.062213 -0.088516 -0.142749 6.11931 9.72152 8.91910 0.057101 0.084629 -0.016568 6.12715 6.32533 8.92179 0.266480 -0.242508 -0.069904 0.91316 10.04331 5.94515 -0.020593 -0.170496 -0.017509 0.91372 6.01436 5.94461 0.002374 0.034621 0.014879 1.20251 11.22738 6.91959 -0.380380 0.129362 -0.239245 1.20118 4.82971 6.91297 -0.095100 -0.118583 0.067927 2.49207 8.02772 4.05447 -0.040741 0.008406 -0.079965 3.87323 8.02845 3.21508 -0.101811 0.049026 -0.007061 6.74405 -0.00047 1.92058 0.093958 0.010743 -0.468673 7.56861 -0.00237 0.59183 0.442471 -0.142497 0.245167 6.21996 0.00052 8.26185 0.046429 -0.001759 0.533227 5.67852 0.00287 9.72027 -0.453970 0.182316 0.063058 1.54639 2.45390 4.95189 -0.052955 0.023296 0.009133 1.54778 13.60227 4.95320 0.015811 0.005592 0.027482 0.71810 1.93947 3.70998 -0.014330 0.030180 -0.044383 0.71698 14.11704 3.71106 -0.056732 0.043768 0.025366 5.91686 5.80544 1.58067 0.159847 -0.160179 -0.384351 5.92730 10.24895 1.56868 0.152239 0.113829 -0.159700 7.28113 6.28518 0.98224 0.006360 0.105920 0.188948 7.27181 9.78242 0.97821 -0.170882 0.247831 0.098140 0.79558 2.18392 1.18263 -0.057317 -0.185792 0.282764 0.78674 13.86864 1.18203 0.151389 0.011129 -0.274239 2.28097 1.69881 1.03793 -0.326598 0.354639 -0.272488 2.29072 14.36577 1.04081 0.009718 -0.152168 -0.275413 7.48732 2.00889 4.01662 -0.005191 0.088095 0.020346 7.48788 14.04414 4.01587 0.009309 0.029382 0.028920 7.19820 3.19514 3.04718 -0.213000 -0.064186 -0.186198 7.19728 12.85892 3.04049 -0.048043 0.084370 0.040823 5.90868 0.00013 5.90613 0.003449 -0.001345 -0.160828 4.53111 -0.00033 6.74550 0.008541 -0.031964 -0.097975 ----------------------------------------------------------------------------------- total drift: 0.029525 -0.000503 0.002685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.5084987907 eV energy without entropy= -660.4472556219 energy(sigma->0) = -660.47787721 d Force = 0.1901411E+02[ 0.437E+00, 0.376E+02] d Energy = 0.1734192E+02 0.167E+01 d Force =-0.4063194E+03[-0.476E+03,-0.337E+03] d Ewald =-0.4068787E+03 0.559E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9083774E-01 (-0.6995851E+02) number of electron 559.9999948 magnetization augmentation part 34.4787766 magnetization free energy = -0.650967752475E+03 energy without entropy= -0.650967752475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2094854E+01 (-0.2636102E+01) number of electron 559.9999947 magnetization augmentation part 34.7283289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9904 0.9904 free energy = -0.653062606760E+03 energy without entropy= -0.653062606760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3944740E+00 (-0.1221502E+00) number of electron 559.9999948 magnetization augmentation part 34.4919788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 1.0333 1.8641 free energy = -0.652668132778E+03 energy without entropy= -0.652668132778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4277793E-01 (-0.6155824E-01) number of electron 559.9999948 magnetization augmentation part 34.4266946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.3556 1.0211 1.0211 free energy = -0.652625354849E+03 energy without entropy= -0.652625354849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2985803E-02 (-0.1200758E-01) number of electron 559.9999948 magnetization augmentation part 34.4568054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.5925 1.1053 1.1053 0.8447 free energy = -0.652628340651E+03 energy without entropy= -0.652628340651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5718454E-02 (-0.2180522E-02) number of electron 559.9999948 magnetization augmentation part 34.4619067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.6842 0.9542 0.9542 1.1818 1.1818 free energy = -0.652634059105E+03 energy without entropy= -0.652634059105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3875229E-02 (-0.4766625E-03) number of electron 559.9999948 magnetization augmentation part 34.4600826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 2.9208 1.5833 1.2344 0.8958 0.9956 0.9956 free energy = -0.652637934334E+03 energy without entropy= -0.652637934334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5157432E-02 (-0.2692931E-03) number of electron 559.9999948 magnetization augmentation part 34.4616605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.6636 1.9338 1.2615 1.0411 1.0411 0.9354 0.9354 free energy = -0.652643091766E+03 energy without entropy= -0.652643091766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2520278E-02 (-0.9462543E-04) number of electron 559.9999948 magnetization augmentation part 34.4606228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 2.5398 2.5398 1.1644 1.1644 0.9808 0.9808 0.9457 0.7959 free energy = -0.652645612044E+03 energy without entropy= -0.652645612044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3259523E-02 (-0.7934651E-04) number of electron 559.9999948 magnetization augmentation part 34.4616912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 2.9719 2.7989 1.4321 1.4321 1.0087 1.0087 0.9585 0.9585 0.7491 free energy = -0.652648871567E+03 energy without entropy= -0.652648871567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2654010E-02 (-0.8394691E-04) number of electron 559.9999948 magnetization augmentation part 34.4615812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 4.2749 2.7238 2.0076 1.3528 1.0146 1.0146 0.9763 0.9763 0.8895 0.8895 free energy = -0.652651525577E+03 energy without entropy= -0.652651525577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1491897E-02 (-0.4567811E-04) number of electron 559.9999948 magnetization augmentation part 34.4607356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 4.6690 2.7238 2.0752 1.4760 1.0295 1.0295 1.1207 0.9679 0.9679 0.9193 0.8440 free energy = -0.652653017474E+03 energy without entropy= -0.652653017474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4331021E-03 (-0.5380186E-05) number of electron 559.9999948 magnetization augmentation part 34.4606913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 5.0405 2.6934 2.1356 1.4458 1.2830 1.0387 1.0387 0.9715 0.9715 0.9361 0.9361 0.8307 free energy = -0.652653450577E+03 energy without entropy= -0.652653450577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2272365E-03 (-0.2464678E-05) number of electron 559.9999948 magnetization augmentation part 34.4606781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 5.5640 2.7169 2.2222 1.8618 1.0905 1.0905 1.2530 1.0040 1.0040 0.9835 0.9835 0.8364 0.8364 free energy = -0.652653677813E+03 energy without entropy= -0.652653677813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2051355E-03 (-0.2283760E-05) number of electron 559.9999948 magnetization augmentation part 34.4606955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 5.8652 2.7782 2.2684 2.2684 1.2917 1.2917 1.0642 1.0642 0.9837 0.9837 1.0062 0.8701 0.8701 0.6784 free energy = -0.652653882949E+03 energy without entropy= -0.652653882949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7699753E-04 (-0.9292820E-06) number of electron 559.9999948 magnetization augmentation part 34.4606955 magnetization free energy = -0.652653959946E+03 energy without entropy= -0.652653959946E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8575 2 -38.5783 3 -37.5489 4 -37.5120 5 -37.5910 6 -37.1734 7 -37.9225 8 -37.9729 9 -41.7058 10 -41.8109 11 -43.4995 12 -43.5025 13 -45.0293 14 -45.0228 15 -43.7996 16 -43.9421 17 -96.8143 18 -97.0195 19 -98.4351 20 -98.2754 21 -98.6447 22 -98.4599 23 -96.3810 24 -96.5516 25 -97.4308 26 -96.4619 27 -95.4620 28 -95.8304 29 -95.8416 30 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-39.9000 113 -40.6759 114 -40.3384 115 -40.9105 116 -40.7562 117 -41.4583 118 -40.1104 119 -42.0366 120 -40.5202 121 -40.0573 122 -42.0543 123 -39.5376 124 -41.1694 125 -40.8183 126 -40.6689 127 -40.6975 128 -40.4810 129 -40.6179 130 -40.8388 E-fermi : -1.7195 XC(G=0): -4.1993 alpha+bet : -3.3226 Fermi energy: -1.7194744714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.5736 2.00000 2 -31.3130 2.00000 3 -30.7014 2.00000 4 -30.6498 2.00000 5 -30.3060 2.00000 6 -30.2768 2.00000 7 -30.2379 2.00000 8 -29.9050 2.00000 9 -26.7429 2.00000 10 -26.5094 2.00000 11 -26.4513 2.00000 12 -26.2116 2.00000 13 -25.1559 2.00000 14 -24.9000 2.00000 15 -24.8427 2.00000 16 -24.6169 2.00000 17 -24.5195 2.00000 18 -24.0772 2.00000 19 -23.8377 2.00000 20 -23.4964 2.00000 21 -23.2755 2.00000 22 -23.2105 2.00000 23 -23.0526 2.00000 24 -23.0278 2.00000 25 -22.9669 2.00000 26 -22.9330 2.00000 27 -22.7637 2.00000 28 -22.7491 2.00000 29 -22.7060 2.00000 30 -22.5100 2.00000 31 -22.4621 2.00000 32 -22.3705 2.00000 33 -22.3040 2.00000 34 -22.2581 2.00000 35 -22.1931 2.00000 36 -22.0757 2.00000 37 -22.0175 2.00000 38 -22.0029 2.00000 39 -21.9039 2.00000 40 -21.7482 2.00000 41 -21.7078 2.00000 42 -21.7016 2.00000 43 -21.6819 2.00000 44 -21.6715 2.00000 45 -21.5950 2.00000 46 -21.4185 2.00000 47 -21.3429 2.00000 48 -21.2856 2.00000 49 -21.1750 2.00000 50 -21.0472 2.00000 51 -21.0171 2.00000 52 -20.9436 2.00000 53 -20.7458 2.00000 54 -20.5257 2.00000 55 -20.4574 2.00000 56 -20.4203 2.00000 57 -20.1266 2.00000 58 -20.0653 2.00000 59 -19.9502 2.00000 60 -19.9205 2.00000 61 -19.7856 2.00000 62 -19.5870 2.00000 63 -17.0675 2.00000 64 -16.1487 2.00000 65 -16.0511 2.00000 66 -15.7691 2.00000 67 -15.5170 2.00000 68 -15.4734 2.00000 69 -15.1321 2.00000 70 -15.0777 2.00000 71 -15.0657 2.00000 72 -15.0432 2.00000 73 -15.0318 2.00000 74 -14.8258 2.00000 75 -14.8174 2.00000 76 -14.7774 2.00000 77 -14.2683 2.00000 78 -14.2336 2.00000 79 -14.2090 2.00000 80 -14.1857 2.00000 81 -14.1653 2.00000 82 -14.1287 2.00000 83 -13.8679 2.00000 84 -13.8266 2.00000 85 -13.8253 2.00000 86 -13.8058 2.00000 87 -13.7793 2.00000 88 -13.7658 2.00000 89 -13.7369 2.00000 90 -13.7311 2.00000 91 -13.7039 2.00000 92 -13.4294 2.00000 93 -13.4139 2.00000 94 -13.3763 2.00000 95 -13.2186 2.00000 96 -12.9428 2.00000 97 -12.9348 2.00000 98 -12.6983 2.00000 99 -12.2476 2.00000 100 -11.8253 2.00000 101 -11.5154 2.00000 102 -11.3542 2.00000 103 -11.2718 2.00000 104 -11.1396 2.00000 105 -11.0871 2.00000 106 -10.9362 2.00000 107 -10.8543 2.00000 108 -10.7432 2.00000 109 -10.7230 2.00000 110 -10.6736 2.00000 111 -10.5799 2.00000 112 -10.5668 2.00000 113 -10.5243 2.00000 114 -10.4082 2.00000 115 -10.3755 2.00000 116 -10.3141 2.00000 117 -10.2282 2.00000 118 -10.1339 2.00000 119 -10.0532 2.00000 120 -10.0369 2.00000 121 -9.9919 2.00000 122 -9.8999 2.00000 123 -9.8384 2.00000 124 -9.8227 2.00000 125 -9.7522 2.00000 126 -9.6693 2.00000 127 -9.6382 2.00000 128 -9.6215 2.00000 129 -9.3913 2.00000 130 -9.3777 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0.394519 0.020931 1.18798 11.23743 6.91907 -0.051615 0.118728 0.407168 1.19670 4.82214 6.91621 -0.358020 0.029835 -0.315983 2.49166 8.02795 4.04758 -0.086076 0.000611 -0.290199 3.87199 8.03138 3.21613 -0.390603 0.051923 -0.193171 6.75111 -0.00067 1.89786 -0.048793 0.052703 -0.186666 7.58565 -0.01151 0.61189 0.236804 -0.131444 0.091349 6.22039 0.00114 8.28825 0.142274 -0.061668 0.496875 5.66216 0.01434 9.71632 -0.273709 0.164076 0.121035 1.54665 2.45333 4.95561 -0.216784 0.122706 -0.177811 1.55280 13.60481 4.95947 -0.253275 -0.161550 -0.288403 0.71738 1.93907 3.70576 0.002086 0.150756 0.031276 0.71298 14.12174 3.71122 -0.034693 -0.157813 0.106208 5.91928 5.79604 1.57100 0.336119 -0.086121 -1.084508 5.94358 10.25477 1.55206 -0.298360 0.248931 0.066565 7.28417 6.29585 0.99674 -0.411682 -0.141328 -0.320511 7.25483 9.80274 0.98347 0.197475 0.108918 -0.056052 0.80524 2.17295 1.19185 0.033217 -0.126330 0.033500 0.79307 13.86822 1.16730 0.150007 0.030328 -0.410735 2.26922 1.71554 1.02748 -0.038892 0.121111 -0.257573 2.30619 14.36967 1.03415 -0.587874 -0.546467 -0.717547 7.48642 2.00852 4.01831 0.001635 0.155538 0.008216 7.48835 14.04591 4.01691 0.047200 -0.353707 -0.019304 7.18687 3.19112 3.03824 -0.151244 -0.202692 0.193618 7.19155 12.86170 3.03190 0.010634 0.033914 0.023494 5.90640 0.00026 5.90283 0.050360 -0.005490 -0.397373 4.53220 -0.00209 6.73990 -0.199198 -0.033157 -0.128110 ----------------------------------------------------------------------------------- total drift: 0.083469 -0.134210 -0.141098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -662.4066018734 eV energy without entropy= -662.4066018734 energy(sigma->0) = -662.40660187 d Force = 0.1696404E+01[-0.276E+01, 0.615E+01] d Energy = 0.1898103E+01-0.202E+00 d Force = 0.7062781E+03[ 0.688E+03, 0.725E+03] d Ewald = 0.7053721E+03 0.906E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.898103 1 .order -1.696404 -6.149055 2.756247 (g-gl).g = 0.807E+01 g.g = 0.744E+01 gl.gl = 0.168E+02 g(Force) = 0.744E+01 g(Stress)= 0.000E+00 ortho =-0.629E+00 gamma = 0.48179 trial = 0.86110 opt step = 0.61828 (harmonic = 0.59458) maximal distance =0.14672437 next E = -662.790698 (d E = -2.28220) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3338680E+00 (-0.5519549E+01) number of electron 559.9999964 magnetization augmentation part 34.5203389 magnetization free energy = -0.652987750911E+03 energy without entropy= -0.652987748863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1115631E+00 (-0.1600116E+00) number of electron 559.9999964 magnetization augmentation part 34.4784537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 1.2494 free energy = -0.653099314034E+03 energy without entropy= -0.653099262585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2978161E-01 (-0.9780138E-02) number of electron 559.9999964 magnetization augmentation part 34.5063547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.0264 1.5484 free energy = -0.653069532422E+03 energy without entropy= -0.653069256568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5739284E-02 (-0.2523550E-02) number of electron 559.9999964 magnetization augmentation part 34.5075186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 1.6164 1.0352 1.0352 free energy = -0.653063793138E+03 energy without entropy= -0.653063018872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1668209E-02 (-0.3017424E-03) number of electron 559.9999964 magnetization augmentation part 34.5029532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2674 0.9376 1.2019 1.2019 free energy = -0.653062124929E+03 energy without entropy= -0.653061037420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1264788E-02 (-0.1959405E-03) number of electron 559.9999964 magnetization augmentation part 34.5006382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.4067 1.2421 1.2421 0.9506 0.9506 free energy = -0.653060860141E+03 energy without entropy= -0.653059258186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4772207E-04 (-0.8685199E-04) number of electron 559.9999964 magnetization augmentation part 34.5006382 magnetization free energy = -0.653060812419E+03 energy without entropy= -0.653059243737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7550 2 -38.4659 3 -37.3995 4 -37.3703 5 -37.4166 6 -37.0001 7 -37.8144 8 -37.8622 9 -41.5665 10 -41.6723 11 -43.8546 12 -43.8459 13 -45.3506 14 -45.3098 15 -44.1095 16 -44.2249 17 -96.6160 18 -96.8212 19 -98.3127 20 -98.1528 21 -98.5468 22 -98.3685 23 -96.2041 24 -96.3922 25 -97.3314 26 -96.3909 27 -95.3092 28 -95.6883 29 -95.6930 30 -95.3373 31 -96.3739 32 -95.9897 33 -78.1688 34 -77.0693 35 -76.0328 36 -76.3852 37 -76.2965 38 -76.2254 39 -76.1807 40 -76.5995 41 -78.2044 42 -78.1612 43 -77.4623 44 -78.0011 45 -76.4708 46 -76.6745 47 -78.0699 48 -78.0033 49 -80.0655 50 -79.7099 51 -77.7948 52 -77.9351 53 -75.2061 54 -78.0080 55 -79.3686 56 -76.6629 57 -77.9210 58 -78.0915 59 -78.7636 60 -75.6603 61 -76.0907 62 -78.4202 63 -77.1998 64 -77.3140 65 -78.0872 66 -78.4621 67 -78.3466 68 -75.8737 69 -76.1877 70 -76.1964 71 -76.0241 72 -78.5750 73 -78.3545 74 -75.8522 75 -75.9942 76 -75.5953 77 -75.2789 78 -77.4724 79 -77.3371 80 -78.8434 81 -76.2320 82 -75.6554 83 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251135 Edisp (eV): -9.72027 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 106025.31398104713.15291************ 170.74341 -71.83633 544.26739 Hartree115765.68131115134.47266************ 152.47792 -30.32569 423.93877 E(xc) -2500.17586 -2503.88222 -2498.46097 -0.22144 0.07625 1.18176 Local ************************216221.65730 -332.91006 107.12399 -955.21924 n-local -667.36188 -675.20804 -662.07140 -6.50697 -2.70106 -3.19206 augment 152.10030 166.89558 149.61967 0.20751 -0.23352 -0.14206 Kinetic 10170.53577 10378.15091 10076.15321 12.14744 -4.04776 -8.85430 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.26040 -11.74176 -7.90536 -0.15011 0.02978 0.42087 ------------------------------------------------------------------------------------- Total -6.49324 -3.34208 -23.23051 -4.21230 -1.91434 2.40112 in kB -2.93402 -1.51015 -10.49690 -1.90336 -0.86501 1.08497 external pressure = -4.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.606E+02 -.768E+00 0.257E+03 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0.004579 0.71411 14.12042 3.71117 -0.041075 -0.094579 0.082066 5.91860 5.79869 1.57372 0.280545 -0.126728 -0.891474 5.93899 10.25313 1.55675 -0.179072 0.213920 0.016450 7.28331 6.29284 0.99265 -0.319863 -0.083438 -0.164394 7.25962 9.79701 0.98198 0.092561 0.148669 0.001946 0.80252 2.17604 1.18925 0.015102 -0.151148 0.100912 0.79128 13.86834 1.17146 0.152145 0.030090 -0.369407 2.27254 1.71082 1.03043 -0.106464 0.189335 -0.265835 2.30182 14.36857 1.03603 -0.406208 -0.436464 -0.590003 7.48667 2.00862 4.01783 -0.004814 0.128704 0.009848 7.48822 14.04541 4.01661 0.034932 -0.241246 -0.003638 7.19007 3.19226 3.04076 -0.186088 -0.173022 0.079457 7.19317 12.86092 3.03432 -0.022953 0.054729 0.018771 5.90704 0.00022 5.90376 0.034217 -0.005760 -0.331841 4.53189 -0.00160 6.74148 -0.135248 -0.037014 -0.120500 ----------------------------------------------------------------------------------- total drift: 0.044471 0.008033 -0.077599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -662.7810861369 eV energy without entropy= -662.7795174553 energy(sigma->0) = -662.78030180 d Force = 0.3843085E+00[-0.862E-02, 0.777E+00] d Energy = 0.3744843E+00 0.982E-02 d Force =-0.1952984E+03[-0.197E+03,-0.194E+03] d Ewald =-0.1952779E+03-0.205E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9427411E+00 (-0.2241661E+02) number of electron 559.9999942 magnetization augmentation part 34.6603947 magnetization free energy = -0.654003601236E+03 energy without entropy= -0.654003601236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7373105E+00 (-0.8691852E+00) number of electron 559.9999942 magnetization augmentation part 34.6418625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.654740911762E+03 energy without entropy= -0.654740911762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5868770E-01 (-0.3547648E-01) number of electron 559.9999942 magnetization augmentation part 34.5839915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.2386 1.6480 free energy = -0.654682224062E+03 energy without entropy= -0.654682224062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5248107E-02 (-0.1678349E-01) number of electron 559.9999942 magnetization augmentation part 34.5850800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.3452 1.0280 1.0280 free energy = -0.654687472169E+03 energy without entropy= -0.654687472169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9816520E-02 (-0.4015409E-02) number of electron 559.9999942 magnetization augmentation part 34.5843900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.6930 1.0759 1.0759 0.9291 free energy = -0.654697288689E+03 energy without entropy= -0.654697288689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5055888E-02 (-0.1172993E-02) number of electron 559.9999942 magnetization augmentation part 34.5825647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 2.7311 1.0042 1.0042 1.1699 1.1699 free energy = -0.654702344577E+03 energy without entropy= -0.654702344577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2201553E-02 (-0.1937577E-03) number of electron 559.9999942 magnetization augmentation part 34.5834067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.9103 1.9017 1.2311 0.9251 0.9610 0.9610 free energy = -0.654704546130E+03 energy without entropy= -0.654704546130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2873503E-02 (-0.1357697E-03) number of electron 559.9999942 magnetization augmentation part 34.5837652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.9191 2.1456 1.0011 1.0011 1.0684 1.0684 0.9033 free energy = -0.654707419633E+03 energy without entropy= -0.654707419633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1161371E-02 (-0.4631579E-04) number of electron 559.9999942 magnetization augmentation part 34.5843479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 2.5574 2.5574 1.2765 1.2765 0.8982 0.8982 0.9502 0.9502 free energy = -0.654708581004E+03 energy without entropy= -0.654708581004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1110200E-02 (-0.2476479E-04) number of electron 559.9999942 magnetization augmentation part 34.5845517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.9701 2.9701 1.7671 1.3362 0.9591 0.9591 0.9185 0.9715 0.9715 free energy = -0.654709691204E+03 energy without entropy= -0.654709691204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1150479E-02 (-0.5050702E-04) number of electron 559.9999942 magnetization augmentation part 34.5848207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 4.1240 2.8607 2.1318 0.9501 0.9501 1.1841 1.1841 1.0174 0.9646 0.9646 free energy = -0.654710841682E+03 energy without entropy= -0.654710841682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2923412E-03 (-0.1325756E-04) number of electron 559.9999942 magnetization augmentation part 34.5845656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 4.5798 2.7297 2.1741 1.3552 1.3552 0.9177 0.9177 0.9362 0.9362 0.9347 0.9347 free energy = -0.654711134023E+03 energy without entropy= -0.654711134023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6336613E-04 (-0.2056729E-05) number of electron 559.9999942 magnetization augmentation part 34.5845656 magnetization free energy = -0.654711197390E+03 energy without entropy= -0.654711197390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7612 2 -38.4882 3 -37.6774 4 -37.5538 5 -37.5656 6 -37.1636 7 -37.9311 8 -37.9992 9 -41.6852 10 -41.7919 11 -43.6366 12 -43.6185 13 -44.8203 14 -44.8397 15 -43.7270 16 -44.0367 17 -96.9445 18 -97.1047 19 -98.4907 20 -98.3844 21 -98.7157 22 -98.5906 23 -96.4868 24 -96.6172 25 -97.3436 26 -96.5006 27 -95.4731 28 -95.8531 29 -95.8879 30 -95.4967 31 -96.4107 32 -96.0741 33 -78.7873 34 -77.6150 35 -76.3740 36 -76.9571 37 -77.0081 38 -76.2934 39 -76.0512 40 -76.5410 41 -78.4298 42 -78.4313 43 -77.7067 44 -78.5256 45 -76.8113 46 -77.1148 47 -77.7014 48 -77.5835 49 -80.2886 50 -79.8536 51 -77.9020 52 -78.0526 53 -75.2885 54 -78.2906 55 -79.6123 56 -76.8314 57 -77.9823 58 -78.2528 59 -78.8263 60 -76.0310 61 -76.5420 62 -78.8245 63 -77.7885 64 -77.9308 65 -78.6211 66 -78.6391 67 -78.5555 68 -75.7064 69 -76.1479 70 -76.6491 71 -75.9579 72 -78.0542 73 -77.9316 74 -76.2428 75 -76.4171 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----------------------------------------------------------------------------------- total drift: -0.075276 -0.004637 -0.073325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.4754796151 eV energy without entropy= -664.4754796151 energy(sigma->0) = -664.47547962 d Force = 0.1678730E+01[-0.437E+00, 0.379E+01] d Energy = 0.1694393E+01-0.157E-01 d Force = 0.2232235E+03[ 0.219E+03, 0.228E+03] d Ewald = 0.2229410E+03 0.282E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.694393 1 .order -1.678730 -3.794822 0.437363 (g-gl).g = 0.739E+01 g.g = 0.815E+01 gl.gl = 0.744E+01 g(Force) = 0.815E+01 g(Stress)= 0.000E+00 ortho = 0.355E-01 gamma = 0.99292 trial = 0.46380 opt step = 0.41681 (harmonic = 0.41587) maximal distance =0.13016500 next E = -664.497620 (d E = -1.71653) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1955604E-01 (-0.2291511E+00) number of electron 559.9999944 magnetization augmentation part 34.5753631 magnetization free energy = -0.654730690061E+03 energy without entropy= -0.654730690061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6709666E-02 (-0.8381567E-02) number of electron 559.9999944 magnetization augmentation part 34.5746226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 1.2342 free energy = -0.654737399727E+03 energy without entropy= -0.654737399727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1005387E-02 (-0.4129190E-03) number of electron 559.9999944 magnetization augmentation part 34.5781473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 1.0385 1.7596 free energy = -0.654736394340E+03 energy without entropy= -0.654736394340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2608554E-03 (-0.1092163E-03) number of electron 559.9999944 magnetization augmentation part 34.5775582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 2.2120 0.9811 0.9811 free energy = -0.654736133485E+03 energy without entropy= -0.654736133485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2606925E-05 (-0.2271729E-04) number of electron 559.9999944 magnetization augmentation part 34.5775582 magnetization free energy = -0.654736130878E+03 energy without entropy= -0.654736130878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7669 2 -38.4924 3 -37.6579 4 -37.5438 5 -37.5581 6 -37.1549 7 -37.9269 8 -37.9926 9 -41.6806 10 -41.7873 11 -43.6658 12 -43.6478 13 -44.8786 14 -44.8942 15 -43.7714 16 -44.0626 17 -96.9175 18 -97.0828 19 -98.4812 20 -98.3696 21 -98.7067 22 -98.5767 23 -96.4642 24 -96.6005 25 -97.3496 26 -96.4977 27 -95.4636 28 -95.8440 29 -95.8756 30 -95.4888 31 -96.4145 32 -96.0731 33 -78.7315 34 -77.5685 35 -76.3467 36 -76.9037 37 -76.9384 38 -76.2952 39 -76.0711 40 -76.5549 41 -78.4155 42 -78.4123 43 -77.6909 44 -78.4806 45 -76.7835 46 -77.0767 47 -77.7466 48 -77.6342 49 -80.2752 50 -79.8479 51 -77.8987 52 -78.0482 53 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alpha+bet : -3.3226 Fermi energy: -1.7975190390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.4827 2.00000 2 -31.2271 2.00000 3 -30.7213 2.00000 4 -30.6534 2.00000 5 -30.3853 2.00000 6 -30.2730 2.00000 7 -30.2691 2.00000 8 -29.8860 2.00000 9 -26.8194 2.00000 10 -26.6627 2.00000 11 -26.6454 2.00000 12 -26.3640 2.00000 13 -25.0624 2.00000 14 -24.9421 2.00000 15 -24.8118 2.00000 16 -24.6786 2.00000 17 -24.5433 2.00000 18 -24.3180 2.00000 19 -24.1738 2.00000 20 -23.5807 2.00000 21 -23.4239 2.00000 22 -23.2803 2.00000 23 -23.2183 2.00000 24 -23.0928 2.00000 25 -22.9776 2.00000 26 -22.8567 2.00000 27 -22.8418 2.00000 28 -22.7086 2.00000 29 -22.6937 2.00000 30 -22.6659 2.00000 31 -22.6247 2.00000 32 -22.5524 2.00000 33 -22.5156 2.00000 34 -22.4648 2.00000 35 -22.3980 2.00000 36 -22.3742 2.00000 37 -22.3369 2.00000 38 -22.2800 2.00000 39 -22.1879 2.00000 40 -22.1652 2.00000 41 -22.1044 2.00000 42 -22.0856 2.00000 43 -21.9741 2.00000 44 -21.6566 2.00000 45 -21.5468 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0.00000 295 2.2880 0.00000 296 2.5379 0.00000 297 2.6249 0.00000 298 2.6473 0.00000 299 2.7562 0.00000 300 2.8223 0.00000 301 2.8726 0.00000 302 2.9483 0.00000 303 2.9799 0.00000 304 2.9961 0.00000 305 3.0863 0.00000 306 3.1277 0.00000 307 3.2058 0.00000 308 3.2837 0.00000 309 3.4756 0.00000 310 3.5079 0.00000 311 3.5412 0.00000 312 3.5768 0.00000 313 3.5961 0.00000 314 3.6560 0.00000 315 3.6583 0.00000 316 3.7279 0.00000 317 3.7536 0.00000 318 3.7890 0.00000 319 3.8510 0.00000 320 3.9016 0.00000 321 3.9195 0.00000 322 3.9232 0.00000 323 3.9623 0.00000 324 4.0230 0.00000 325 4.0463 0.00000 326 4.0999 0.00000 327 4.1754 0.00000 328 4.1909 0.00000 329 4.2160 0.00000 330 4.2276 0.00000 331 4.2409 0.00000 332 4.2822 0.00000 333 4.2996 0.00000 334 4.3147 0.00000 335 4.3711 0.00000 336 4.3831 0.00000 337 4.4090 0.00000 338 4.4199 0.00000 339 4.4527 0.00000 340 4.4763 0.00000 341 4.4971 0.00000 342 4.5039 0.00000 343 4.5429 0.00000 344 4.5703 0.00000 345 4.5826 0.00000 346 4.6176 0.00000 347 4.6319 0.00000 348 4.6482 0.00000 349 4.6822 0.00000 350 4.6934 0.00000 351 4.7575 0.00000 352 4.8015 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.4827 2.00000 2 -31.2271 2.00000 3 -30.7213 2.00000 4 -30.6534 2.00000 5 -30.3853 2.00000 6 -30.2730 2.00000 7 -30.2691 2.00000 8 -29.8860 2.00000 9 -26.8194 2.00000 10 -26.6627 2.00000 11 -26.6453 2.00000 12 -26.3640 2.00000 13 -25.0625 2.00000 14 -24.9424 2.00000 15 -24.8118 2.00000 16 -24.6787 2.00000 17 -24.5435 2.00000 18 -24.3180 2.00000 19 -24.1737 2.00000 20 -23.5805 2.00000 21 -23.4240 2.00000 22 -23.2803 2.00000 23 -23.2179 2.00000 24 -23.0916 2.00000 25 -22.9777 2.00000 26 -22.8565 2.00000 27 -22.8415 2.00000 28 -22.7070 2.00000 29 -22.6950 2.00000 30 -22.6671 2.00000 31 -22.6252 2.00000 32 -22.5538 2.00000 33 -22.5120 2.00000 34 -22.4646 2.00000 35 -22.3990 2.00000 36 -22.3761 2.00000 37 -22.3367 2.00000 38 -22.2802 2.00000 39 -22.1876 2.00000 40 -22.1648 2.00000 41 -22.1038 2.00000 42 -22.0867 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3.41616 -0.065891 -0.120013 -1.699040 9.51699 10.65032 3.41146 0.115914 0.147132 -1.543097 4.59785 2.71110 3.43730 0.117382 0.262272 -0.144422 4.51664 13.31248 3.43008 -0.241690 -0.058625 0.268690 6.66937 0.01897 0.91350 0.421650 0.154224 -0.378865 6.50456 -0.02590 9.25019 -0.332350 -0.195372 0.617128 0.87920 2.75740 4.25545 0.084247 -0.149940 0.011297 0.88262 13.29421 4.25027 0.127358 0.155817 0.043133 6.44815 5.83142 0.67902 0.032083 0.268636 0.357720 6.39235 10.15128 0.67862 -0.204928 -0.516450 -0.035279 1.54565 2.20073 0.56148 -0.588632 0.049541 -0.120041 1.58033 13.81891 0.56875 -0.249254 0.540270 0.141273 7.58878 2.99844 3.92817 -0.136042 -0.060254 -0.391335 7.57971 13.05316 3.92058 0.053489 0.178753 0.080364 5.50316 -0.00088 6.80063 0.079937 0.009836 -0.029457 1.67163 8.02840 8.05208 -0.007980 -0.004337 0.119113 0.81495 8.04255 9.36399 -0.001477 0.127678 -0.022625 2.17971 8.02646 1.71965 -0.023768 0.029548 -0.660494 2.74644 8.01088 0.22542 -0.134266 -0.138156 0.011814 6.85111 10.48368 5.00614 -0.008710 -0.016628 0.008381 6.85638 5.56968 5.00921 -0.024455 0.043715 -0.079569 7.69005 9.96649 6.24991 0.019775 0.055965 -0.076873 7.68411 6.08248 6.25880 -0.007901 -0.037169 0.010916 2.45559 13.83689 8.39968 -0.034185 0.023477 0.161562 2.47375 2.22037 8.40728 0.038906 -0.282617 0.223091 1.13811 14.27840 9.00024 -0.264775 0.031884 0.224014 1.10253 1.72581 8.98263 -0.018570 -0.177679 0.162860 7.59959 10.24345 8.80682 0.105777 0.129665 0.210099 7.59007 5.83302 8.77385 -0.073418 -0.218451 0.232583 6.12324 9.72502 8.91764 0.001951 -0.034175 0.165020 6.14861 6.30259 8.91447 -0.049435 -0.096499 0.063780 0.91098 10.03962 5.94658 0.001829 0.080970 0.095540 0.91408 6.01917 5.94551 0.016582 -0.014180 0.023824 1.18203 11.24206 6.92345 -0.137634 0.046431 0.096761 1.18996 4.82023 6.91250 -0.188763 0.014623 -0.224929 2.49007 8.02803 4.04154 -0.069323 0.001391 -0.316717 3.86565 8.03293 3.21349 -0.134688 0.042413 -0.167731 6.75226 0.00015 1.88769 -0.119717 0.021612 0.017191 7.59507 -0.01607 0.61865 0.088485 -0.137754 0.076338 6.22294 0.00023 8.30437 0.083678 -0.025535 0.046945 5.65233 0.01997 9.71756 0.023717 0.161364 0.000728 1.54330 2.45508 4.95376 -0.082694 0.039689 -0.062885 1.55031 13.60307 4.95678 -0.093730 -0.077548 -0.145688 0.71722 1.94123 3.70502 0.009858 0.074899 0.012351 0.71136 14.12077 3.71290 -0.023950 -0.075070 0.091342 5.92540 5.79162 1.55115 -0.045583 0.035527 -0.439062 5.94321 10.26023 1.54909 -0.150044 0.208581 -0.300035 7.27834 6.29629 0.99631 -0.114246 0.037894 -0.174192 7.25332 9.80976 0.98455 0.020933 0.119971 -0.191610 0.80747 2.16773 1.19572 0.089757 -0.127334 -0.083736 0.79739 13.86874 1.15695 -0.087626 0.221652 -0.163211 2.26475 1.72266 1.02006 0.305049 -0.009235 -0.159171 2.30109 14.36167 1.02096 0.180282 0.155630 -0.187828 7.48615 2.01103 4.01885 -0.021423 0.032089 0.003015 7.48915 14.04141 4.01704 0.009158 -0.171857 -0.058508 7.18088 3.18684 3.03806 -0.092830 -0.161453 0.250688 7.18995 12.86336 3.03057 -0.194228 0.036619 -0.262857 5.90663 0.00017 5.89550 -0.058565 0.000135 -0.100064 4.52969 -0.00319 6.73637 -0.119196 -0.035423 -0.115209 ----------------------------------------------------------------------------------- total drift: -0.055289 -0.040635 -0.102957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.4977220678 eV energy without entropy= -664.4977220678 energy(sigma->0) = -664.49772207 d Force = 0.2237798E-01[ 0.442E-03, 0.443E-01] d Energy = 0.2224245E-01 0.136E-03 d Force =-0.2218108E+02[-0.222E+02,-0.221E+02] d Ewald =-0.2218079E+02-0.294E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7592059E+00 (-0.2965671E+02) number of electron 560.0000011 magnetization augmentation part 34.9300603 magnetization free energy = -0.655495339405E+03 energy without entropy= -0.655495339405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7129428E+00 (-0.8870280E+00) number of electron 560.0000011 magnetization augmentation part 34.8303062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 1.1563 free energy = -0.656208282227E+03 energy without entropy= -0.656208282227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9418045E-01 (-0.3410978E-01) number of electron 560.0000011 magnetization augmentation part 34.8328339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 1.0483 1.7006 free energy = -0.656114101782E+03 energy without entropy= -0.656114101782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9154805E-02 (-0.1215445E-01) number of electron 560.0000011 magnetization augmentation part 34.8577233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 1.8627 1.0325 1.0325 free energy = -0.656104946976E+03 energy without entropy= -0.656104946976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2009587E-02 (-0.2125150E-02) number of electron 560.0000011 magnetization augmentation part 34.8447228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.1808 0.8740 1.2312 1.2312 free energy = -0.656106956563E+03 energy without entropy= -0.656106956563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1224707E-02 (-0.5102997E-03) number of electron 560.0000011 magnetization augmentation part 34.8407631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.4211 1.5842 1.0808 0.9180 0.9180 free energy = -0.656108181270E+03 energy without entropy= -0.656108181270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8330021E-03 (-0.1239675E-03) number of electron 560.0000011 magnetization augmentation part 34.8406725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.4369 1.6785 1.1972 0.9974 0.9974 0.9058 free energy = -0.656109014272E+03 energy without entropy= -0.656109014272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7188900E-03 (-0.5965407E-04) number of electron 560.0000011 magnetization augmentation part 34.8426385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 2.3512 2.3512 1.2211 1.2211 0.8778 0.9788 0.9788 free energy = -0.656109733162E+03 energy without entropy= -0.656109733162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6986830E-03 (-0.2713494E-04) number of electron 560.0000011 magnetization augmentation part 34.8428355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 2.8368 2.3862 1.2387 1.2387 0.9705 0.9705 0.9231 0.9231 free energy = -0.656110431845E+03 energy without entropy= -0.656110431845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3728856E-03 (-0.1106425E-04) number of electron 560.0000011 magnetization augmentation part 34.8427159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 3.0082 2.1792 1.4704 1.1025 1.1025 1.0879 0.8614 0.9715 0.9715 free energy = -0.656110804731E+03 energy without entropy= -0.656110804731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2920321E-03 (-0.1145043E-04) number of electron 560.0000011 magnetization augmentation part 34.8425031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 3.0865 2.2868 1.8315 1.1999 1.1999 1.1943 0.9700 0.9700 0.8760 0.8760 free energy = -0.656111096763E+03 energy without entropy= -0.656111096763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2435876E-03 (-0.3976621E-05) number of electron 560.0000011 magnetization augmentation part 34.8426812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 3.5654 2.3007 2.3007 1.3765 0.9893 0.9893 1.1445 1.1445 0.8977 0.9697 0.9697 free energy = -0.656111340351E+03 energy without entropy= -0.656111340351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1454463E-03 (-0.3923683E-05) number of electron 560.0000011 magnetization augmentation part 34.8427059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 4.4000 2.6632 2.2696 1.4899 0.9822 0.9822 1.0386 1.0386 1.1754 1.0487 0.8569 0.8569 free energy = -0.656111485797E+03 energy without entropy= -0.656111485797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5931257E-04 (-0.1607494E-05) number of electron 560.0000011 magnetization augmentation part 34.8427059 magnetization free energy = -0.656111545109E+03 energy without entropy= -0.656111545109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9822 2 -38.6916 3 -37.6596 4 -37.5384 5 -37.5168 6 -37.0911 7 -37.9486 8 -38.0900 9 -41.7521 10 -41.8645 11 -43.8628 12 -43.8192 13 -45.0334 14 -45.0001 15 -43.8487 16 -43.9971 17 -96.8573 18 -97.0329 19 -98.4806 20 -98.4003 21 -98.7403 22 -98.6878 23 -96.3970 24 -96.5851 25 -97.4800 26 -96.6170 27 -95.4086 28 -95.8187 29 -95.8483 30 -95.4704 31 -96.4710 32 -96.1894 33 -78.2785 34 -77.5511 35 -76.0561 36 -77.4265 37 -77.3024 38 -76.1528 39 -76.1350 40 -76.4132 41 -78.7627 42 -78.6468 43 -77.8408 44 -78.5666 45 -76.5935 46 -76.7976 47 -77.8625 48 -77.7178 49 -80.5358 50 -80.1245 51 -77.9901 52 -78.1589 53 -75.2514 54 -78.4180 55 -79.7247 56 -76.9545 57 -78.0604 58 -78.4178 59 -78.8950 60 -75.6950 61 -77.0426 62 -78.5124 63 -77.8769 64 -77.9773 65 -78.6379 66 -79.0046 67 -78.8813 68 -75.7791 69 -76.0366 70 -76.9552 71 -75.9313 72 -78.2344 73 -78.1029 74 -75.9382 75 -76.0181 76 -75.7400 77 -75.4539 78 -77.7128 79 -77.5487 80 -79.1826 81 -76.5365 82 -75.7435 83 -79.0544 84 -77.7274 85 -77.4404 86 -76.9090 87 -43.5677 88 -44.4795 89 -42.5185 90 -44.2671 91 -41.1675 92 -41.4212 93 -41.5542 94 -41.7275 95 -39.3357 96 -41.6706 97 -39.0902 98 -41.2573 99 -43.0722 100 -41.0427 101 -43.0360 102 -41.0266 103 -41.7411 104 -41.9244 105 -41.2832 106 -42.0979 107 -42.3218 108 -42.3015 109 -39.5873 110 -40.1189 111 -39.0869 112 -39.9802 113 -40.8810 114 -40.5439 115 -41.0510 116 -40.8740 117 -42.2279 118 -40.2571 119 -42.6659 120 -40.7887 121 -40.1082 122 -42.6830 123 -39.3749 124 -41.7471 125 -41.0002 126 -40.8903 127 -41.1849 128 -40.4913 129 -40.4397 130 -40.7146 E-fermi : -1.7615 XC(G=0): -4.1565 alpha+bet : -3.3226 Fermi energy: -1.7614711997 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6973 2.00000 2 -31.4257 2.00000 3 -30.8191 2.00000 4 -30.6742 2.00000 5 -30.3866 2.00000 6 -30.2623 2.00000 7 -30.2309 2.00000 8 -29.8209 2.00000 9 -27.1810 2.00000 10 -27.1661 2.00000 11 -26.9283 2.00000 12 -26.9064 2.00000 13 -25.3663 2.00000 14 -25.3297 2.00000 15 -25.1904 2.00000 16 -24.8924 2.00000 17 -24.7518 2.00000 18 -24.7401 2.00000 19 -24.3732 2.00000 20 -23.9438 2.00000 21 -23.7021 2.00000 22 -23.4049 2.00000 23 -23.2019 2.00000 24 -23.1822 2.00000 25 -23.1722 2.00000 26 -23.1402 2.00000 27 -23.0352 2.00000 28 -23.0023 2.00000 29 -22.9658 2.00000 30 -22.8962 2.00000 31 -22.8577 2.00000 32 -22.8069 2.00000 33 -22.7958 2.00000 34 -22.7689 2.00000 35 -22.7124 2.00000 36 -22.6730 2.00000 37 -22.6618 2.00000 38 -22.5871 2.00000 39 -22.5348 2.00000 40 -22.4079 2.00000 41 -22.2847 2.00000 42 -22.1587 2.00000 43 -22.0293 2.00000 44 -21.7036 2.00000 45 -21.5773 2.00000 46 -21.5396 2.00000 47 -21.5330 2.00000 48 -21.2893 2.00000 49 -21.1311 2.00000 50 -21.0540 2.00000 51 -21.0017 2.00000 52 -20.9695 2.00000 53 -20.9537 2.00000 54 -20.8039 2.00000 55 -20.6894 2.00000 56 -20.5830 2.00000 57 -20.5178 2.00000 58 -20.4640 2.00000 59 -20.4216 2.00000 60 -20.3532 2.00000 61 -20.2242 2.00000 62 -20.0058 2.00000 63 -17.1145 2.00000 64 -16.2097 2.00000 65 -16.1600 2.00000 66 -15.8778 2.00000 67 -15.5176 2.00000 68 -15.4670 2.00000 69 -15.2184 2.00000 70 -15.1727 2.00000 71 -15.1506 2.00000 72 -15.0882 2.00000 73 -15.0392 2.00000 74 -14.9498 2.00000 75 -14.9213 2.00000 76 -14.8826 2.00000 77 -14.3839 2.00000 78 -14.3500 2.00000 79 -14.2838 2.00000 80 -14.2357 2.00000 81 -14.2062 2.00000 82 -14.1454 2.00000 83 -13.9608 2.00000 84 -13.8955 2.00000 85 -13.8577 2.00000 86 -13.8390 2.00000 87 -13.7832 2.00000 88 -13.7451 2.00000 89 -13.7241 2.00000 90 -13.7101 2.00000 91 -13.6954 2.00000 92 -13.3501 2.00000 93 -13.3325 2.00000 94 -13.3269 2.00000 95 -13.2893 2.00000 96 -13.1509 2.00000 97 -13.0640 2.00000 98 -12.9798 2.00000 99 -12.8207 2.00000 100 -12.6725 2.00000 101 -12.0728 2.00000 102 -11.5904 2.00000 103 -11.5812 2.00000 104 -11.5584 2.00000 105 -11.3923 2.00000 106 -11.3817 2.00000 107 -11.2384 2.00000 108 -11.0992 2.00000 109 -11.0351 2.00000 110 -10.9464 2.00000 111 -10.8610 2.00000 112 -10.7795 2.00000 113 -10.7556 2.00000 114 -10.6935 2.00000 115 -10.6689 2.00000 116 -10.6488 2.00000 117 -10.4675 2.00000 118 -10.4394 2.00000 119 -10.4344 2.00000 120 -10.3182 2.00000 121 -10.1819 2.00000 122 -10.1392 2.00000 123 -10.0596 2.00000 124 -9.9181 2.00000 125 -9.8575 2.00000 126 -9.8221 2.00000 127 -9.7678 2.00000 128 -9.6374 2.00000 129 -9.6034 2.00000 130 -9.5374 2.00000 131 -9.5282 2.00000 132 -9.4105 2.00000 133 -9.3633 2.00000 134 -9.1978 2.00000 135 -9.1645 2.00000 136 -9.0519 2.00000 137 -8.9674 2.00000 138 -8.8392 2.00000 139 -8.8235 2.00000 140 -8.6824 2.00000 141 -8.4750 2.00000 142 -8.4365 2.00000 143 -8.4195 2.00000 144 -8.4045 2.00000 145 -8.3175 2.00000 146 -8.2622 2.00000 147 -8.2209 2.00000 148 -8.1639 2.00000 149 -8.0964 2.00000 150 -8.0791 2.00000 151 -7.9804 2.00000 152 -7.9594 2.00000 153 -7.8891 2.00000 154 -7.8450 2.00000 155 -7.7881 2.00000 156 -7.7687 2.00000 157 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0.312E+02 0.122E+01 -.868E+02 -.304E+02 0.742E+00 0.749E+01 -.837E+00 -.785E-04 -.285E-03 0.235E-04 -.235E+01 -.801E+02 0.329E+02 0.163E+01 0.880E+02 -.322E+02 0.678E+00 -.771E+01 -.828E+00 -.508E-04 0.362E-03 0.831E-04 0.164E+02 -.791E+01 0.121E+03 -.200E+02 0.932E+01 -.128E+03 0.339E+01 -.153E+01 0.705E+01 -.143E-03 -.324E-03 -.160E-04 0.141E+02 0.942E+01 0.123E+03 -.173E+02 -.108E+02 -.130E+03 0.303E+01 0.155E+01 0.687E+01 -.108E-03 0.372E-03 0.767E-04 -.228E+02 -.571E+00 0.226E+02 0.260E+02 0.583E+00 -.293E+02 -.323E+01 -.631E-02 0.666E+01 -.883E-04 0.126E-04 0.929E-04 0.801E+02 -.197E+00 -.691E+02 -.882E+02 0.114E+00 0.687E+02 0.814E+01 0.418E-01 0.291E+00 0.360E-04 -.466E-04 0.676E-06 ----------------------------------------------------------------------------------------------- 0.636E+01 -.433E+00 -.132E+00 -.597E-12 0.351E-13 -.298E-11 -.628E+01 0.490E+00 0.125E+00 0.265E-03 0.262E-03 0.725E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34242 8.03865 3.89700 -0.149840 0.039351 0.115191 4.72017 8.02576 6.13200 0.128568 -0.035890 -0.123251 5.60968 13.00482 6.03859 0.033600 0.246016 -0.169070 5.61158 3.06080 6.07745 0.077019 -0.195591 0.055467 0.02072 -0.00881 6.11194 -0.067456 -0.058195 0.209262 3.71488 0.00122 3.78153 0.115401 0.018530 -0.219199 2.82447 4.88618 3.87505 0.140040 -0.312178 -0.139347 2.82856 11.16155 3.90515 0.102326 0.218444 0.133198 8.98452 12.10528 5.01993 0.003525 0.092721 0.149198 8.98571 3.95069 5.02233 0.001192 -0.034957 -0.039282 2.37590 12.13252 0.40034 -0.053688 -0.198811 0.354680 1.26622 3.92036 9.48542 0.196464 0.237242 -0.172017 0.04230 8.03042 0.38967 0.440110 -0.147165 0.294924 3.56878 8.02633 9.55897 -0.281602 0.106102 -0.211742 7.06223 3.97564 0.45885 0.200091 0.343908 -0.215807 6.09650 12.09867 9.55897 -0.247067 -0.429020 0.229969 8.50212 13.31672 8.05994 1.566349 -0.659026 -0.524622 8.45052 2.72336 8.05830 -0.515369 -1.180615 -0.332904 3.65614 10.78064 8.01672 1.306383 0.431565 -0.116860 3.74180 5.22951 8.03826 0.027703 0.247027 -0.807599 -0.00694 5.27191 1.90655 -1.516387 -0.263373 0.719182 9.51948 10.82283 1.89731 0.462301 -0.568329 1.144481 4.62917 2.74354 1.93530 -0.903104 0.582453 0.322167 4.70873 13.33357 1.94237 0.402997 0.987252 0.780016 1.49279 8.02388 5.82898 0.116159 -0.026131 0.142428 7.69829 8.05533 7.12363 0.042918 0.081042 0.057524 2.77301 14.25543 6.28032 0.013078 -0.091466 -0.147724 2.75907 1.81462 6.34866 -0.064727 0.217430 0.154805 6.93300 0.00582 4.17835 0.091192 0.028471 0.094451 0.70639 -0.02777 2.85721 -0.060934 -0.125784 0.092354 5.63520 6.25025 3.60203 0.031095 0.048869 -0.101987 5.61940 9.78618 3.67876 -0.083766 -0.126474 0.065602 4.51733 11.86028 8.61139 -0.648253 0.083391 -0.053670 4.50592 4.14948 8.58167 0.044477 -0.296246 0.274795 9.24569 12.11937 8.53019 -0.557777 0.388422 -0.174585 9.28487 3.90524 8.57112 -0.409104 0.698066 -0.087981 7.07148 13.12071 8.49369 -0.364975 0.943988 -0.545849 7.07120 2.93191 8.44053 0.293235 -0.177040 0.071174 8.98924 14.60390 8.52879 0.183986 -0.143725 0.168812 9.10011 1.46585 8.55225 -0.042141 0.967351 -0.104728 4.28192 9.47866 8.66410 0.203050 0.370370 -0.131412 4.18169 6.58205 8.62180 0.644128 -0.333563 0.161889 2.29114 10.92234 8.40611 -0.849410 -0.369337 0.273308 2.28486 5.14032 8.46853 -0.339919 0.290299 0.163770 8.45707 13.35830 6.54459 -0.050065 -0.049517 0.012458 8.55934 2.72436 6.54531 0.303950 -0.005097 0.228582 3.91440 10.70619 6.57805 0.036076 -0.260305 0.187973 3.80968 5.39659 6.57931 -0.012407 -0.098637 0.258648 1.71649 8.01265 9.05301 -0.004018 -0.084531 0.187560 1.92218 8.04791 0.70518 0.025319 0.083355 0.020692 7.52474 10.77013 5.69323 0.089095 0.006844 -0.028549 7.53316 5.29029 5.68812 0.016064 0.049666 -0.053212 2.01837 13.91643 9.27633 0.073305 0.253677 0.286964 1.95247 2.18763 9.26432 0.318034 -0.385857 0.513519 6.81268 10.23952 9.40992 0.079875 0.143092 0.247323 6.86699 5.87518 9.43231 0.070707 0.453099 0.083151 0.83614 11.02158 6.02301 0.075210 0.040514 0.021801 0.82991 5.03626 6.02244 -0.118779 0.264934 -0.360154 2.87685 8.02664 3.11421 -0.138079 0.007511 -0.035956 3.91329 3.93667 1.40701 0.583752 -0.458830 0.220215 3.90136 12.14369 1.38548 0.328210 -0.756869 -0.057763 8.70165 4.19977 1.36677 0.667049 -0.051264 -0.034153 8.73554 11.90487 1.40784 -0.256276 0.526370 -0.383986 1.33770 5.14751 1.48230 1.022773 0.317999 -0.468516 1.34668 10.90109 1.41603 0.182952 -0.252747 -0.199569 8.94504 6.59194 1.33589 -0.173690 -0.302710 0.068264 9.05357 9.45955 1.37218 -0.704155 0.375712 -0.131191 4.18352 1.46176 1.39388 -0.149440 0.312387 -0.050156 4.08499 14.57657 1.36919 0.001203 -1.005268 0.158982 6.12079 2.94964 1.55032 -0.174820 -0.910996 0.753937 6.11088 13.10943 1.59493 -0.237374 0.226534 0.019705 9.42473 5.36826 3.38194 -0.024506 0.129456 -0.427762 9.52716 10.64175 3.37768 0.005884 0.201382 -0.402571 4.61146 2.72049 3.42910 -0.059505 0.122967 -0.054601 4.50714 13.30220 3.42985 -0.175582 -0.045404 -0.427816 6.67981 0.02642 0.89975 0.157066 0.198543 -0.026792 6.49714 -0.03596 9.26966 -0.025737 -0.268803 0.249218 0.88182 2.75418 4.25533 -0.077569 0.092407 -0.063993 0.88725 13.29696 4.25042 -0.121861 -0.148781 -0.098863 6.45155 5.83937 0.68549 0.031791 0.053431 -0.441995 6.37857 10.12526 0.66481 -0.124526 -0.496247 0.147440 1.52872 2.19824 0.55087 0.144900 -0.236541 -0.071232 1.57981 13.83340 0.57210 -0.277489 0.216040 -0.402833 7.58685 2.99710 3.91708 0.114945 -0.021643 0.044462 7.57945 13.05641 3.91742 0.039540 -0.271548 -0.189035 5.50390 -0.00058 6.79893 -0.084378 0.003563 -0.119897 1.67513 8.02817 8.06475 -0.263302 -0.007404 -0.510876 0.81003 8.04880 9.36162 -0.645540 0.166048 0.156105 2.17685 8.02707 1.70082 0.398023 0.020491 0.073673 2.75040 8.00377 0.22164 0.415275 -0.177488 -0.203225 6.85062 10.48386 5.00640 -0.039577 -0.031523 -0.012398 6.85579 5.57005 5.00693 0.028413 0.031599 -0.027365 7.69203 9.96702 6.24864 0.025434 0.027604 -0.052704 7.68428 6.08114 6.26171 -0.014978 -0.026546 -0.007529 2.45004 13.83789 8.40625 0.173120 -0.023641 -0.098297 2.47086 2.21349 8.42186 0.441291 -0.429081 -0.459685 1.13940 14.27123 9.01115 0.022679 -0.089526 0.344086 1.10443 1.72104 8.98935 -0.482766 -0.545033 -0.071294 7.59657 10.25378 8.82090 0.330912 0.042516 0.050538 7.58530 5.82521 8.77797 0.114892 -0.231341 0.098150 6.12586 9.72670 8.92300 -0.177865 -0.199918 -0.030273 6.15206 6.29483 8.91391 0.042705 -0.172879 0.187049 0.91050 10.04023 5.94950 -0.018091 0.161299 0.089990 0.91462 6.02172 5.94635 0.016177 -0.217690 0.048648 1.17362 11.24708 6.92784 -0.268969 0.032403 -0.114352 1.18152 4.81839 6.90607 0.022920 -0.053285 0.093268 2.48763 8.02814 4.03031 -0.090891 0.000731 -0.149526 3.85910 8.03514 3.20856 -0.011407 0.030401 -0.138453 6.75133 0.00104 1.87917 -0.188952 0.009309 -0.164972 7.60464 -0.02292 0.62699 0.416528 -0.155423 -0.075477 6.22620 -0.00072 8.31805 0.148078 -0.017287 0.137323 5.64509 0.02826 9.71765 -0.340106 0.185295 0.237623 1.53973 2.45680 4.95195 0.061792 -0.055842 0.079696 1.54768 13.60082 4.95309 0.119258 0.036365 0.048890 0.71724 1.94397 3.70425 -0.000255 -0.055560 -0.058955 0.70936 14.11932 3.71583 -0.030755 0.072305 0.015396 5.92806 5.78861 1.52941 -0.515212 0.122386 0.258297 5.94219 10.26861 1.53841 -0.165725 0.179522 -0.356247 7.27317 6.29897 0.99446 0.147710 0.187881 -0.018992 7.25040 9.81923 0.98173 -0.060501 0.132416 -0.274702 0.81209 2.16048 1.19735 -0.260029 -0.105646 0.159546 0.79874 13.87382 1.14559 -0.483547 0.392392 0.194092 2.26726 1.72882 1.01100 -0.038335 0.244737 -0.416863 2.30465 14.36137 1.00875 0.538928 0.563392 0.124045 7.48540 2.01302 4.01945 -0.050837 -0.088329 0.002312 7.48985 14.03550 4.01599 -0.035021 0.180710 -0.035116 7.17391 3.18040 3.04211 -0.235511 -0.086068 -0.015212 7.18397 12.86547 3.02279 -0.137487 0.124407 -0.035719 5.90513 0.00014 5.88887 -0.084552 0.004192 0.021665 4.52590 -0.00482 6.73110 0.086764 -0.042169 -0.081472 ----------------------------------------------------------------------------------- total drift: 0.078197 0.057208 0.000923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.8509320964 eV energy without entropy= -665.8509320964 energy(sigma->0) = -665.85093210 d Force = 0.1298646E+01[ 0.139E+00, 0.246E+01] d Energy = 0.1353210E+01-0.546E-01 d Force =-0.1954897E+03[-0.204E+03,-0.187E+03] d Ewald =-0.1954036E+03-0.861E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.353210 1 .order -1.298646 -2.458728 -0.138564 (g-gl).g = 0.401E+01 g.g = 0.542E+01 gl.gl = 0.815E+01 g(Force) = 0.542E+01 g(Stress)= 0.000E+00 ortho =-0.941E-02 gamma = 0.49226 trial = 0.45441 opt step = 0.47804 (harmonic = 0.48154) maximal distance =0.08276351 next E = -665.854543 (d E = -1.35682) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3638405E-02 (-0.8102352E-01) number of electron 560.0000013 magnetization augmentation part 34.8590618 magnetization free energy = -0.656115124202E+03 energy without entropy= -0.656115124202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1884864E-02 (-0.2538661E-02) number of electron 560.0000013 magnetization augmentation part 34.8531036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1244 1.1244 free energy = -0.656117009065E+03 energy without entropy= -0.656117009065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3362587E-03 (-0.9177491E-04) number of electron 560.0000013 magnetization augmentation part 34.8559455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 1.0345 2.0560 free energy = -0.656116672807E+03 energy without entropy= -0.656116672807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6315505E-04 (-0.5423173E-04) number of electron 560.0000013 magnetization augmentation part 34.8559455 magnetization free energy = -0.656116609652E+03 energy without entropy= -0.656116609652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9897 2 -38.6991 3 -37.6609 4 -37.5390 5 -37.5166 6 -37.0900 7 -37.9496 8 -38.0935 9 -41.7553 10 -41.8676 11 -43.8708 12 -43.8273 13 -45.0391 14 -45.0044 15 -43.8525 16 -43.9952 17 -96.8513 18 -97.0268 19 -98.4779 20 -98.3953 21 -98.7381 22 -98.6864 23 -96.3917 24 -96.5813 25 -97.4843 26 -96.6207 27 -95.4075 28 -95.8184 29 -95.8484 30 -95.4707 31 -96.4724 32 -96.1931 33 -78.2558 34 -77.5468 35 -76.0382 36 -77.4556 37 -77.3272 38 -76.1445 39 -76.1399 40 -76.4043 41 -78.7792 42 -78.6581 43 -77.8473 44 -78.5676 45 -76.5844 46 -76.7833 47 -77.8695 48 -77.7220 49 -80.5470 50 -80.1367 51 -77.9936 52 -78.1638 53 -75.2518 54 -78.4255 55 -79.7308 56 -76.9591 57 -78.0639 58 -78.4255 59 -78.8957 60 -75.6767 61 -77.0736 62 -78.4972 63 -77.8802 64 -77.9811 65 -78.6367 66 -79.0215 67 -78.8965 68 -75.7829 69 -76.0290 70 -76.9792 71 -75.9273 72 -78.2405 73 -78.1071 74 -75.9243 75 -75.9976 76 -75.7429 77 -75.4569 78 -77.7160 79 -77.5513 80 -79.1923 81 -76.5429 82 -75.7431 83 -79.0627 84 -77.7323 85 -77.4423 86 -76.9089 87 -43.5875 88 -44.4968 89 -42.5446 90 -44.2838 91 -41.1720 92 -41.4236 93 -41.5580 94 -41.7323 95 -39.3397 96 -41.6888 97 -39.0878 98 -41.2682 99 -43.0794 100 -41.0510 101 -43.0493 102 -41.0300 103 -41.7438 104 -41.9268 105 -41.2831 106 -42.1144 107 -42.3275 108 -42.3050 109 -39.5871 110 -40.1252 111 -39.0879 112 -39.9872 113 -40.8869 114 -40.5501 115 -41.0556 116 -40.8779 117 -42.2493 118 -40.2626 119 -42.6828 120 -40.7950 121 -40.1127 122 -42.6970 123 -39.3695 124 -41.7579 125 -41.0043 126 -40.8971 127 -41.1999 128 -40.4887 129 -40.4370 130 -40.7114 E-fermi : -1.7594 XC(G=0): -4.1539 alpha+bet : -3.3226 Fermi energy: -1.7594072953 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7047 2.00000 2 -31.4331 2.00000 3 -30.8226 2.00000 4 -30.6751 2.00000 5 -30.3878 2.00000 6 -30.2629 2.00000 7 -30.2307 2.00000 8 -29.8198 2.00000 9 -27.2051 2.00000 10 -27.1851 2.00000 11 -26.9460 2.00000 12 -26.9316 2.00000 13 -25.3877 2.00000 14 -25.3565 2.00000 15 -25.2073 2.00000 16 -24.9109 2.00000 17 -24.7697 2.00000 18 -24.7595 2.00000 19 -24.3830 2.00000 20 -23.9615 2.00000 21 -23.7153 2.00000 22 -23.4087 2.00000 23 -23.2213 2.00000 24 -23.1961 2.00000 25 -23.1820 2.00000 26 -23.1540 2.00000 27 -23.0408 2.00000 28 -23.0154 2.00000 29 -22.9702 2.00000 30 -22.9142 2.00000 31 -22.8752 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0.665E+01 0.464E-03 -.647E-04 -.301E-03 0.801E+02 -.196E+00 -.691E+02 -.881E+02 0.111E+00 0.687E+02 0.813E+01 0.426E-01 0.292E+00 -.326E-03 0.274E-03 0.208E-03 ----------------------------------------------------------------------------------------------- 0.633E+01 -.386E+00 -.240E+00 0.213E-12 0.183E-12 -.141E-11 -.626E+01 0.441E+00 0.283E+00 0.159E-02 -.803E-02 -.333E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34208 8.03879 3.89719 -0.151492 0.040090 0.118561 4.72047 8.02574 6.13180 0.130114 -0.037639 -0.126910 5.61000 13.00547 6.03826 0.031159 0.246955 -0.171320 5.61187 3.06032 6.07762 0.077234 -0.195978 0.056795 0.02048 -0.00899 6.11245 -0.065660 -0.057006 0.208475 3.71514 0.00129 3.78101 0.115205 0.015960 -0.218840 2.82470 4.88540 3.87467 0.142663 -0.312617 -0.140644 2.82886 11.16221 3.90519 0.102658 0.217216 0.137765 8.98434 12.10594 5.02045 0.003450 0.093548 0.151799 8.98557 3.95014 5.02274 0.002749 -0.036137 -0.038098 2.37424 12.13332 0.40409 -0.005726 -0.212756 0.358791 1.26718 3.91969 9.48152 0.172475 0.243404 -0.172167 0.04315 8.03013 0.39376 0.438756 -0.136035 0.281661 3.56805 8.02666 9.55488 -0.269336 0.094552 -0.199431 7.06141 3.97593 0.46203 0.201298 0.322924 -0.205652 6.09805 12.09878 9.55552 -0.265439 -0.425017 0.231037 8.50113 13.31735 8.06066 1.697223 -0.755893 -0.594325 8.45157 2.72490 8.05967 -0.583316 -1.306255 -0.427618 3.65521 10.77860 8.01672 1.415078 0.554000 -0.066612 3.74198 5.22979 8.03852 0.007094 0.220223 -0.788778 -0.00644 5.27365 1.90639 -1.597169 -0.363077 0.692741 9.51890 10.82253 1.89704 0.524171 -0.555677 1.152823 4.63027 2.74300 1.93462 -1.012738 0.674059 0.391704 4.70803 13.33181 1.94097 0.449202 1.118274 0.904590 1.49307 8.02383 5.82936 0.115990 -0.026304 0.141799 7.69846 8.05571 7.12379 0.042436 0.079538 0.057163 2.77312 14.25519 6.27984 0.012850 -0.090162 -0.144870 2.75897 1.81511 6.34925 -0.064417 0.217033 0.151467 6.93318 0.00588 4.17870 0.091177 0.029073 0.092392 0.70626 -0.02818 2.85742 -0.060835 -0.123984 0.091752 5.63515 6.25038 3.60135 0.032725 0.049280 -0.096095 5.61911 9.78576 3.67914 -0.082735 -0.125180 0.062909 4.51626 11.86026 8.61186 -0.651129 0.061428 -0.063334 4.50495 4.15020 8.58172 0.080042 -0.349135 0.293068 9.24498 12.11852 8.53019 -0.571592 0.419348 -0.175869 9.28186 3.90427 8.57010 -0.270251 0.823621 -0.018471 7.07434 13.12215 8.49222 -0.548234 0.900056 -0.475808 7.07213 2.93153 8.44000 0.249375 -0.169982 0.105432 8.98891 14.60246 8.52846 0.231791 -0.042108 0.210021 9.10096 1.46673 8.55223 -0.038345 0.968166 -0.089394 4.28238 9.48071 8.66444 0.213306 0.292146 -0.108708 4.18145 6.57971 8.62161 0.670533 -0.212070 0.206078 2.29204 10.92167 8.40607 -0.949955 -0.378935 0.291959 2.28597 5.14139 8.46898 -0.394202 0.282715 0.175217 8.45634 13.35805 6.54555 -0.036199 -0.045853 -0.026501 8.55981 2.72455 6.54621 0.307497 0.002270 0.218046 3.91498 10.70616 6.57990 0.037823 -0.281066 0.104763 3.80915 5.39702 6.58148 -0.001861 -0.101762 0.157787 1.71548 8.01247 9.05291 0.038796 -0.084675 0.205880 1.92358 8.04816 0.70574 -0.035511 0.086509 -0.014049 7.52482 10.77001 5.69306 0.091120 0.009769 -0.030010 7.53337 5.29041 5.68800 0.012481 0.052296 -0.057926 2.01927 13.91706 9.27685 0.045122 0.263178 0.289647 1.95240 2.18656 9.26391 0.320585 -0.369097 0.562982 6.81242 10.23921 9.41012 0.091117 0.161650 0.260983 6.86764 5.87612 9.43307 0.051466 0.445843 0.075734 0.83625 11.02173 6.02274 0.078115 0.035017 0.041431 0.83009 5.03609 6.02245 -0.128081 0.281540 -0.382525 2.87668 8.02661 3.11394 -0.140890 0.007650 -0.039742 3.91380 3.93767 1.40695 0.605756 -0.499402 0.224898 3.90464 12.14446 1.38699 0.188281 -0.873302 -0.157019 8.70269 4.20007 1.36620 0.663995 -0.049599 -0.026390 8.73662 11.90415 1.40775 -0.309751 0.588599 -0.405149 1.33675 5.14815 1.48236 1.109565 0.323707 -0.489743 1.34597 10.90017 1.41535 0.207384 -0.248671 -0.203241 8.94456 6.59000 1.33541 -0.187860 -0.229641 0.053129 9.05385 9.46175 1.37219 -0.736862 0.288680 -0.168775 4.18370 1.46285 1.39415 -0.178201 0.228529 -0.090142 4.08409 14.57592 1.36906 0.002343 -1.023860 0.151566 6.11803 2.94801 1.55227 -0.006383 -0.855929 0.669876 6.11037 13.10981 1.59542 -0.202265 0.220341 0.000453 9.42413 5.36831 3.38016 -0.027184 0.137631 -0.354153 9.52769 10.64131 3.37592 -0.006994 0.191738 -0.318644 4.61217 2.72098 3.42867 -0.074537 0.111009 -0.048449 4.50664 13.30167 3.42984 -0.172881 -0.045610 -0.460541 6.68035 0.02681 0.89903 0.142772 0.201619 0.003272 6.49675 -0.03648 9.27067 -0.015143 -0.269438 0.227503 0.88195 2.75401 4.25532 -0.085593 0.104373 -0.068051 0.88749 13.29710 4.25043 -0.134232 -0.163519 -0.106436 6.45173 5.83978 0.68583 0.033642 0.042764 -0.487381 6.37786 10.12391 0.66410 -0.121169 -0.490357 0.157258 1.52783 2.19811 0.55032 0.181198 -0.246975 -0.068468 1.57978 13.83415 0.57228 -0.278963 0.201721 -0.435721 7.58675 2.99703 3.91650 0.128533 -0.019864 0.066685 7.57943 13.05658 3.91725 0.038783 -0.294076 -0.203101 5.50394 -0.00056 6.79884 -0.093661 0.003254 -0.125749 1.67532 8.02816 8.06541 -0.276147 -0.007456 -0.545509 0.80978 8.04913 9.36150 -0.680704 0.168529 0.165771 2.17670 8.02710 1.69984 0.421859 0.019926 0.119278 2.75060 8.00340 0.22144 0.444106 -0.179742 -0.215036 6.85060 10.48387 5.00642 -0.041126 -0.032469 -0.013728 6.85576 5.57007 5.00681 0.031488 0.031206 -0.024476 7.69214 9.96705 6.24858 0.025853 0.025983 -0.051493 7.68428 6.08107 6.26186 -0.015220 -0.025897 -0.008507 2.44975 13.83794 8.40659 0.183416 -0.026345 -0.112003 2.47071 2.21314 8.42262 0.463896 -0.435658 -0.496960 1.13947 14.27086 9.01171 0.037665 -0.095344 0.350215 1.10453 1.72079 8.98970 -0.508041 -0.563755 -0.083664 7.59641 10.25432 8.82163 0.342996 0.037838 0.042216 7.58505 5.82480 8.77818 0.124108 -0.232209 0.091488 6.12600 9.72678 8.92328 -0.187858 -0.209308 -0.041242 6.15224 6.29443 8.91388 0.047914 -0.176911 0.193830 0.91048 10.04026 5.94965 -0.018940 0.165378 0.089476 0.91465 6.02185 5.94639 0.016294 -0.227672 0.049938 1.17318 11.24734 6.92807 -0.275460 0.031329 -0.125731 1.18109 4.81829 6.90574 0.034262 -0.056504 0.110997 2.48750 8.02814 4.02972 -0.092133 0.000933 -0.140412 3.85876 8.03526 3.20831 -0.004924 0.030153 -0.136868 6.75128 0.00108 1.87873 -0.192364 0.008809 -0.174616 7.60514 -0.02328 0.62742 0.433731 -0.156561 -0.082999 6.22637 -0.00077 8.31876 0.151830 -0.016782 0.142577 5.64472 0.02869 9.71765 -0.359094 0.187214 0.249568 1.53955 2.45689 4.95185 0.069412 -0.060544 0.087168 1.54754 13.60070 4.95289 0.130231 0.042170 0.058765 0.71724 1.94411 3.70421 -0.000651 -0.062065 -0.062558 0.70925 14.11924 3.71598 -0.031018 0.079635 0.011461 5.92820 5.78845 1.52828 -0.542437 0.126886 0.298385 5.94214 10.26905 1.53785 -0.165832 0.177903 -0.360202 7.27290 6.29911 0.99436 0.162870 0.196806 -0.010430 7.25025 9.81973 0.98158 -0.065345 0.133600 -0.279434 0.81233 2.16010 1.19743 -0.277670 -0.104454 0.172721 0.79881 13.87408 1.14500 -0.504964 0.400860 0.212708 2.26739 1.72914 1.01053 -0.055743 0.257324 -0.429952 2.30483 14.36136 1.00812 0.558477 0.584314 0.140039 7.48536 2.01313 4.01949 -0.052138 -0.093931 0.002261 7.48989 14.03519 4.01593 -0.037170 0.198994 -0.034033 7.17355 3.18006 3.04232 -0.243168 -0.081685 -0.029765 7.18366 12.86558 3.02239 -0.134559 0.128637 -0.024755 5.90505 0.00014 5.88853 -0.085792 0.004478 0.028112 4.52570 -0.00491 6.73082 0.097758 -0.042264 -0.079644 ----------------------------------------------------------------------------------- total drift: 0.067175 0.046464 0.009700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.8544560382 eV energy without entropy= -665.8544560382 energy(sigma->0) = -665.85445604 d Force = 0.3308431E-02[-0.589E-03, 0.721E-02] d Energy = 0.3523942E-02-0.216E-03 d Force =-0.1065639E+02[-0.107E+02,-0.106E+02] d Ewald =-0.1065638E+02-0.124E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1388418E+00 (-0.1151169E+02) number of electron 560.0000010 magnetization augmentation part 34.9463084 magnetization free energy = -0.656255514647E+03 energy without entropy= -0.656255514647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2749443E+00 (-0.3443169E+00) number of electron 560.0000010 magnetization augmentation part 34.9025569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.2875 free energy = -0.656530458976E+03 energy without entropy= -0.656530458976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4763025E-01 (-0.1458473E-01) number of electron 560.0000010 magnetization augmentation part 34.9148422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 1.0242 1.8660 free energy = -0.656482828724E+03 energy without entropy= -0.656482828724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7122161E-02 (-0.4175330E-02) number of electron 560.0000010 magnetization augmentation part 34.9208029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.1126 1.0457 1.0457 free energy = -0.656475706563E+03 energy without entropy= -0.656475706563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1421341E-03 (-0.7845046E-03) number of electron 560.0000010 magnetization augmentation part 34.9152252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 2.3517 0.9353 1.2158 1.2158 free energy = -0.656475564429E+03 energy without entropy= -0.656475564429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3073464E-03 (-0.1388532E-03) number of electron 560.0000010 magnetization augmentation part 34.9145404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 2.5310 1.7112 1.0621 0.9705 0.9705 free energy = -0.656475871775E+03 energy without entropy= -0.656475871775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4757597E-03 (-0.3694794E-04) number of electron 560.0000010 magnetization augmentation part 34.9136472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 2.5582 1.8733 1.1242 0.9949 1.0314 1.0314 free energy = -0.656476347535E+03 energy without entropy= -0.656476347535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4856217E-03 (-0.2484038E-04) number of electron 560.0000010 magnetization augmentation part 34.9139639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.4552 2.0683 1.2168 1.2168 0.9351 0.9351 0.8475 free energy = -0.656476833157E+03 energy without entropy= -0.656476833157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3829599E-03 (-0.5081986E-05) number of electron 560.0000010 magnetization augmentation part 34.9140142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.5860 2.5860 1.3366 1.3366 0.9673 0.9673 1.0031 1.0031 free energy = -0.656477216116E+03 energy without entropy= -0.656477216116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4593134E-03 (-0.9667881E-05) number of electron 560.0000010 magnetization augmentation part 34.9141067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 2.7283 2.7283 1.4489 0.9793 0.9793 1.1609 1.1609 1.0679 0.7842 free energy = -0.656477675430E+03 energy without entropy= -0.656477675430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2417486E-03 (-0.5085271E-05) number of electron 560.0000010 magnetization augmentation part 34.9139343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 3.2484 2.4868 1.9761 1.2181 1.2181 1.0180 1.0180 0.9171 0.9171 0.7775 free energy = -0.656477917179E+03 energy without entropy= -0.656477917179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1895641E-03 (-0.2853969E-05) number of electron 560.0000010 magnetization augmentation part 34.9138499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 3.6305 2.6425 2.0113 1.4376 1.2442 0.9959 0.9959 1.0198 1.0198 0.8526 0.6329 free energy = -0.656478106743E+03 energy without entropy= -0.656478106743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1039833E-03 (-0.1381450E-05) number of electron 560.0000010 magnetization augmentation part 34.9138126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 4.1108 2.5484 2.2238 1.1283 1.1283 1.3816 1.3062 0.9817 0.9817 0.9328 0.9328 0.5757 free energy = -0.656478210726E+03 energy without entropy= -0.656478210726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5369352E-04 (-0.6328728E-06) number of electron 560.0000010 magnetization augmentation part 34.9138126 magnetization free energy = -0.656478264419E+03 energy without entropy= -0.656478264419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1758 2 -38.8607 3 -37.7616 4 -37.6530 5 -37.6362 6 -37.1975 7 -38.0248 8 -38.1907 9 -41.9002 10 -42.0143 11 -43.7256 12 -43.7220 13 -45.0855 14 -45.0746 15 -44.0024 16 -44.0468 17 -96.9043 18 -97.0463 19 -98.5242 20 -98.4327 21 -98.7683 22 -98.6887 23 -96.3999 24 -96.5846 25 -97.5940 26 -96.7260 27 -95.5203 28 -95.9284 29 -95.9511 30 -95.5382 31 -96.6199 32 -96.2782 33 -78.4321 34 -77.4225 35 -76.3800 36 -77.2593 37 -77.1127 38 -76.2099 39 -76.1829 40 -76.6609 41 -78.9745 42 -78.7231 43 -77.5466 44 -78.5171 45 -76.7222 46 -76.8377 47 -78.0330 48 -78.0289 49 -80.5671 50 -80.1650 51 -78.1251 52 -78.3051 53 -75.3078 54 -78.3614 55 -79.8549 56 -76.9631 57 -78.1898 58 -78.5390 59 -78.9777 60 -75.8686 61 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33636 8.04067 3.90111 -0.164633 0.046531 0.129605 4.72541 8.02480 6.12760 0.131554 -0.028590 -0.134162 5.61292 13.01552 6.03214 0.038258 0.256891 -0.152152 5.61563 3.05260 6.08007 0.070894 -0.200403 0.075464 0.01740 -0.01147 6.12061 -0.050288 -0.060043 0.199385 3.71950 0.00213 3.77253 0.098268 0.049280 -0.209762 2.82948 4.87305 3.86889 0.092841 -0.282754 -0.172502 2.83318 11.17161 3.90850 0.122382 0.202965 0.112846 8.98321 12.11256 5.02738 -0.011459 0.127480 0.133977 8.98467 3.94551 5.02477 -0.010910 -0.070256 0.041043 2.36255 12.13416 0.43811 0.330389 -0.069448 0.352388 1.27763 3.92042 9.45058 -0.168383 0.037338 -0.173142 0.05875 8.02508 0.42842 0.318571 -0.043534 0.230849 3.55696 8.03106 9.52206 -0.117480 0.006733 -0.162547 7.06016 3.98508 0.47956 -0.130471 -0.221743 0.192929 6.10294 12.09007 9.53667 -0.054514 0.045933 -0.062139 8.53181 13.30493 8.05254 -0.282617 0.457805 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-0.040672 -0.074848 ----------------------------------------------------------------------------------- total drift: 0.041269 0.010714 -0.013246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.2138266409 eV energy without entropy= -666.2138266409 energy(sigma->0) = -666.21382664 d Force = 0.3582045E+00[-0.253E+00, 0.969E+00] d Energy = 0.3593706E+00-0.117E-02 d Force =-0.5167132E+02[-0.534E+02,-0.500E+02] d Ewald =-0.5169628E+02 0.250E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.359371 1 .order -0.358205 -0.968954 0.252545 (g-gl).g = 0.194E+01 g.g = 0.212E+01 gl.gl = 0.542E+01 g(Force) = 0.212E+01 g(Stress)= 0.000E+00 ortho =-0.249E-01 gamma = 0.35754 trial = 0.45913 opt step = 0.36421 (harmonic = 0.36421) maximal distance =0.02749382 next E = -666.238767 (d E = -0.38431) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1665547E-01 (-0.4921200E+00) number of electron 560.0000011 magnetization augmentation part 34.8987578 magnetization free energy = -0.656494866194E+03 energy without entropy= -0.656494866194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1148697E-01 (-0.1491684E-01) number of electron 560.0000011 magnetization augmentation part 34.9096264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 1.1911 free energy = -0.656506353165E+03 energy without entropy= -0.656506353165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2094358E-02 (-0.5952871E-03) number of electron 560.0000011 magnetization augmentation part 34.9023696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 1.0569 1.9786 free energy = -0.656504258806E+03 energy without entropy= -0.656504258806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4526265E-03 (-0.2305581E-03) number of electron 560.0000011 magnetization augmentation part 34.9006536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 2.4855 1.0782 1.0782 free energy = -0.656503806180E+03 energy without entropy= -0.656503806180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3555327E-04 (-0.5626763E-04) number of electron 560.0000011 magnetization augmentation part 34.9006536 magnetization free energy = -0.656503770627E+03 energy without entropy= -0.656503770627E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1468 2 -38.8362 3 -37.7482 4 -37.6364 5 -37.6187 6 -37.1817 7 -38.0166 8 -38.1767 9 -41.8777 10 -41.9917 11 -43.7549 12 -43.7450 13 -45.0795 14 -45.0651 15 -43.9798 16 -44.0436 17 -96.9023 18 -97.0490 19 -98.5224 20 -98.4313 21 -98.7686 22 -98.6923 23 -96.4068 24 -96.5889 25 -97.5782 26 -96.7120 27 -95.5029 28 -95.9107 29 -95.9360 30 -95.5294 31 -96.5965 32 -96.2674 33 -78.4019 34 -77.4544 35 -76.3151 36 -77.3062 37 -77.1673 38 -76.2015 39 -76.1813 40 -76.6110 41 -78.9392 42 -78.7139 43 -77.6167 44 -78.5324 45 -76.7008 46 -76.8320 47 -78.0050 48 -77.9681 49 -80.5684 50 -80.1623 51 -78.1051 52 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0.799E+01 -.129E+01 0.221E+00 0.767E-12 -.317E-12 -.202E-11 -.787E+01 0.133E+01 -.103E+00 -.146E-01 -.182E-01 -.955E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33754 8.04028 3.90030 -0.161269 0.045366 0.126532 4.72439 8.02499 6.12846 0.130104 -0.031063 -0.134188 5.61232 13.01344 6.03340 0.036334 0.254795 -0.155739 5.61485 3.05419 6.07956 0.070777 -0.198551 0.072335 0.01803 -0.01096 6.11892 -0.053784 -0.058148 0.201415 3.71860 0.00196 3.77428 0.101362 0.042168 -0.211992 2.82850 4.87560 3.87009 0.103929 -0.289383 -0.167613 2.83228 11.16966 3.90782 0.119551 0.206320 0.116094 8.98345 12.11119 5.02595 -0.006948 0.118263 0.135302 8.98485 3.94647 5.02435 -0.006037 -0.063684 0.024715 2.36497 12.13399 0.43107 0.252526 -0.107534 0.355889 1.27547 3.92027 9.45698 -0.096042 0.083803 -0.168552 0.05552 8.02613 0.42125 0.342422 -0.061276 0.239912 3.55925 8.03015 9.52885 -0.149999 0.025731 -0.166230 7.06042 3.98319 0.47593 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-0.126014 0.087981 -0.109306 5.90311 0.00021 5.88712 -0.063184 0.003826 -0.016064 4.52633 -0.00612 6.72791 0.009720 -0.040898 -0.075980 ----------------------------------------------------------------------------------- total drift: 0.104155 0.025554 0.022915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.2399006658 eV energy without entropy= -666.2399006658 energy(sigma->0) = -666.23990067 d Force = 0.2629354E-01[ 0.373E-03, 0.522E-01] d Energy = 0.2607402E-01 0.220E-03 d Force = 0.1096768E+02[ 0.109E+02, 0.110E+02] d Ewald = 0.1096790E+02-0.216E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2481194E+00 (-0.9685202E+01) number of electron 560.0000046 magnetization augmentation part 34.8758695 magnetization free energy = -0.656751925559E+03 energy without entropy= -0.656751925559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2147419E+00 (-0.2518092E+00) number of electron 560.0000046 magnetization augmentation part 34.8806307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 1.1225 free energy = -0.656966667439E+03 energy without entropy= -0.656966667439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2185856E-01 (-0.7249709E-02) number of electron 560.0000045 magnetization augmentation part 34.8649006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 1.1157 1.6718 free energy = -0.656944808880E+03 energy without entropy= -0.656944808880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6619830E-02 (-0.2587431E-02) number of electron 560.0000046 magnetization augmentation part 34.8649901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 2.2724 1.0862 1.0862 free energy = -0.656938189050E+03 energy without entropy= -0.656938189050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3618717E-03 (-0.6837535E-03) number of electron 560.0000046 magnetization augmentation part 34.8656519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 2.5300 1.1564 1.1564 0.8634 free energy = -0.656937827179E+03 energy without entropy= -0.656937827179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2497314E-03 (-0.1108580E-03) number of electron 560.0000046 magnetization augmentation part 34.8654431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 2.5943 1.2563 1.2563 1.0121 1.0121 free energy = -0.656938076910E+03 energy without entropy= -0.656938076910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3306659E-03 (-0.2891098E-04) number of electron 560.0000046 magnetization augmentation part 34.8657502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.6247 2.0127 1.1816 0.9402 0.9944 0.9944 free energy = -0.656938407576E+03 energy without entropy= -0.656938407576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3874590E-03 (-0.1283954E-04) number of electron 560.0000046 magnetization augmentation part 34.8658690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 2.6716 2.1373 1.3438 1.0853 0.9216 1.0043 1.0043 free energy = -0.656938795035E+03 energy without entropy= -0.656938795035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3005353E-03 (-0.1095317E-04) number of electron 560.0000046 magnetization augmentation part 34.8658621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.5418 2.3965 1.4849 1.2315 0.9184 0.9184 1.0303 1.0303 free energy = -0.656939095570E+03 energy without entropy= -0.656939095570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2553477E-03 (-0.4317117E-05) number of electron 560.0000046 magnetization augmentation part 34.8658937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 3.3857 2.6427 1.7864 1.3735 1.0423 1.0423 0.8979 1.0051 1.0051 free energy = -0.656939350918E+03 energy without entropy= -0.656939350918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2073251E-03 (-0.4540283E-05) number of electron 560.0000046 magnetization augmentation part 34.8659426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5877 3.8667 2.5318 2.0475 1.4160 1.0406 1.0406 1.0570 1.0570 0.9710 0.8487 free energy = -0.656939558243E+03 energy without entropy= -0.656939558243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6624326E-04 (-0.2241346E-05) number of electron 560.0000046 magnetization augmentation part 34.8659426 magnetization free energy = -0.656939624486E+03 energy without entropy= -0.656939624486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0962 2 -38.7869 3 -37.8002 4 -37.7309 5 -37.7417 6 -37.3275 7 -38.0761 8 -38.1774 9 -41.9008 10 -42.0170 11 -43.6736 12 -43.6862 13 -44.9663 14 -44.9923 15 -43.9522 16 -44.0441 17 -97.0044 18 -97.1285 19 -98.5486 20 -98.4734 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105990.23261104565.92746************ 180.51394 -57.27937 596.01301 Hartree115376.23869114697.58375************ 133.78551 3.25809 452.37794 E(xc) -2507.93298 -2512.15109 -2506.13625 -0.44281 0.43874 1.53227 Local ************************215472.20691 -328.51619 60.83372 -1029.68933 n-local -664.49835 -671.93427 -676.16027 -4.52045 -5.58977 -4.09270 augment 154.37721 169.49138 153.30438 0.92784 -0.24680 -0.46937 Kinetic 10187.68016 10404.20676 10141.47888 19.80458 -3.50120 -16.51180 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99870 -11.36856 -8.11308 -0.10139 0.09777 0.40808 ------------------------------------------------------------------------------------- Total 22.79444 21.06087 1.82590 1.45102 -1.98881 -0.43191 in kB 10.29985 9.51653 0.82505 0.65566 -0.89866 -0.19516 external pressure = 6.88 kB Pullay stress = 0.00 kB VOLUME and 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8.92176 -0.161575 -0.047394 0.034736 0.90947 10.04770 5.95603 -0.005863 -0.012122 0.054497 0.91606 6.01733 5.94881 0.025526 0.204075 -0.026347 1.15701 11.25168 6.92739 -0.120669 0.028100 0.022858 1.17585 4.81565 6.90295 -0.169611 0.041430 -0.315910 2.48084 8.02819 4.01857 -0.126363 -0.000864 0.013486 3.85370 8.03822 3.19861 -0.059042 0.048044 -0.111047 6.74116 0.00218 1.86643 -0.111716 0.033880 -0.089000 7.62913 -0.03513 0.62883 0.136883 -0.145187 0.047172 6.23639 -0.00266 8.33536 0.126530 -0.067619 0.237047 5.62549 0.04275 9.72903 -0.025055 0.157208 0.060300 1.54012 2.45523 4.95436 -0.079287 0.021660 -0.057067 1.55171 13.60092 4.95264 -0.045830 -0.069409 -0.124849 0.71725 1.94274 3.70075 0.002533 0.038567 0.008935 0.70643 14.12219 3.71796 -0.028545 -0.042428 0.047691 5.90541 5.79466 1.52618 -0.036126 0.233828 -0.357412 5.93145 10.28337 1.51617 -0.266763 0.195623 -0.092067 7.27698 6.31045 0.99215 -0.114688 0.041466 -0.107137 7.24824 9.83129 0.96679 0.128870 0.064148 -0.141917 0.80556 2.15102 1.20295 0.054069 -0.113937 -0.079836 0.77834 13.89764 1.14637 0.136660 0.413016 -0.189632 2.27018 1.74276 0.98619 0.242547 0.011540 -0.179287 2.32750 14.38566 1.00428 -0.238071 0.011663 -0.249751 7.48245 2.00970 4.01987 -0.005408 0.019308 -0.005609 7.48898 14.03759 4.01309 0.026054 -0.203861 -0.072983 7.15634 3.17197 3.04285 -0.221592 -0.125474 0.080490 7.17355 12.87267 3.01525 -0.091328 0.061894 -0.084038 5.90018 0.00034 5.88559 -0.027261 0.000916 -0.090107 4.52707 -0.00798 6.72389 -0.107211 -0.043488 -0.070008 ----------------------------------------------------------------------------------- total drift: 0.090347 0.145900 -0.019847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.6752753826 eV energy without entropy= -666.6752753826 energy(sigma->0) = -666.67527538 d Force = 0.4350749E+00[ 0.191E+00, 0.679E+00] d Energy = 0.4353747E+00-0.300E-03 d Force = 0.6932236E+02[ 0.697E+02, 0.689E+02] d Ewald = 0.6932014E+02 0.222E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.435375 1 .order -0.435075 -0.679005 -0.191145 (g-gl).g = 0.161E+01 g.g = 0.165E+01 gl.gl = 0.212E+01 g(Force) = 0.165E+01 g(Stress)= 0.000E+00 ortho =-0.393E-02 gamma = 0.76178 trial = 0.41239 opt step = 0.57397 (harmonic = 0.57397) maximal distance =0.04225036 next E = -666.712421 (d E = -0.47252) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1060378E-01 (-0.1485941E+01) number of electron 560.0000053 magnetization augmentation part 34.8510328 magnetization free energy = -0.656950162026E+03 energy without entropy= -0.656950162026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3217053E-01 (-0.3808671E-01) number of electron 560.0000052 magnetization augmentation part 34.8521211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 free energy = -0.656982332556E+03 energy without entropy= -0.656982332556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3552965E-02 (-0.1096158E-02) number of electron 560.0000052 magnetization augmentation part 34.8494875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 1.0882 1.7446 free energy = -0.656978779591E+03 energy without entropy= -0.656978779591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1128706E-02 (-0.4030516E-03) number of electron 560.0000052 magnetization augmentation part 34.8495107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 2.2285 1.0479 1.0479 free energy = -0.656977650885E+03 energy without entropy= -0.656977650885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3522844E-04 (-0.1045023E-03) number of electron 560.0000052 magnetization augmentation part 34.8496734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.4892 1.1139 1.1139 0.8533 free energy = -0.656977615657E+03 energy without entropy= -0.656977615657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6310226E-04 (-0.1636186E-04) number of electron 560.0000052 magnetization augmentation part 34.8496734 magnetization free energy = -0.656977678759E+03 energy without entropy= -0.656977678759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0817 2 -38.7722 3 -37.8163 4 -37.7624 5 -37.7815 6 -37.3751 7 -38.0956 8 -38.1771 9 -41.9072 10 -42.0248 11 -43.6413 12 -43.6640 13 -44.9273 14 -44.9685 15 -43.9423 16 -44.0437 17 -97.0416 18 -97.1581 19 -98.5596 20 -98.4912 21 -98.8141 22 -98.7272 23 -96.5306 24 -96.7178 25 -97.5671 26 -96.6785 27 -95.6453 28 -96.0554 29 -96.0790 30 -95.6463 31 -96.6102 32 -96.2368 33 -78.5847 34 -77.7121 35 -76.6326 36 -77.0627 37 -76.9122 38 -76.3670 39 -76.3322 40 -76.8503 41 -78.8896 42 -78.6702 43 -77.8233 44 -78.6157 45 -76.9999 46 -77.1114 47 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2.1273 0.00000 292 2.2970 0.00000 293 2.3619 0.00000 294 2.4368 0.00000 295 2.5319 0.00000 296 2.6302 0.00000 297 2.7497 0.00000 298 2.7807 0.00000 299 2.8574 0.00000 300 2.8943 0.00000 301 3.0232 0.00000 302 3.0755 0.00000 303 3.1138 0.00000 304 3.1970 0.00000 305 3.2424 0.00000 306 3.2844 0.00000 307 3.3373 0.00000 308 3.4540 0.00000 309 3.5175 0.00000 310 3.5544 0.00000 311 3.5751 0.00000 312 3.6561 0.00000 313 3.6721 0.00000 314 3.7352 0.00000 315 3.7538 0.00000 316 3.7945 0.00000 317 3.8324 0.00000 318 3.8585 0.00000 319 3.9090 0.00000 320 3.9496 0.00000 321 3.9658 0.00000 322 4.0512 0.00000 323 4.0946 0.00000 324 4.1076 0.00000 325 4.1583 0.00000 326 4.2228 0.00000 327 4.2439 0.00000 328 4.2714 0.00000 329 4.3412 0.00000 330 4.3624 0.00000 331 4.3723 0.00000 332 4.4153 0.00000 333 4.4257 0.00000 334 4.4386 0.00000 335 4.4562 0.00000 336 4.4829 0.00000 337 4.4933 0.00000 338 4.5098 0.00000 339 4.5143 0.00000 340 4.5445 0.00000 341 4.5709 0.00000 342 4.6036 0.00000 343 4.6238 0.00000 344 4.6491 0.00000 345 4.6521 0.00000 346 4.7015 0.00000 347 4.7265 0.00000 348 4.7543 0.00000 349 4.7737 0.00000 350 4.7965 0.00000 351 4.8363 0.00000 352 4.8804 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7966 2.00000 2 -31.5068 2.00000 3 -30.9075 2.00000 4 -30.8226 2.00000 5 -30.5434 2.00000 6 -30.4954 2.00000 7 -30.4855 2.00000 8 -30.1038 2.00000 9 -27.3340 2.00000 10 -27.2430 2.00000 11 -27.0967 2.00000 12 -27.0069 2.00000 13 -25.7218 2.00000 14 -25.5948 2.00000 15 -25.2523 2.00000 16 -25.1482 2.00000 17 -25.0286 2.00000 18 -24.7509 2.00000 19 -24.3905 2.00000 20 -23.8272 2.00000 21 -23.5403 2.00000 22 -23.4015 2.00000 23 -23.3009 2.00000 24 -23.2751 2.00000 25 -23.1644 2.00000 26 -23.1576 2.00000 27 -23.1295 2.00000 28 -23.0965 2.00000 29 -23.0086 2.00000 30 -22.9825 2.00000 31 -22.9547 2.00000 32 -22.9247 2.00000 33 -22.9118 2.00000 34 -22.8656 2.00000 35 -22.8206 2.00000 36 -22.7674 2.00000 37 -22.7059 2.00000 38 -22.6746 2.00000 39 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2.88659 1.60432 0.556264 0.092651 -0.057814 6.10436 13.13183 1.60227 0.697623 0.418159 0.148812 9.40692 5.37893 3.37222 0.068374 -0.056754 -0.314345 9.53563 10.64295 3.37522 0.030473 0.228387 -0.075679 4.60936 2.73472 3.43137 -0.622216 0.077367 0.873634 4.48958 13.29589 3.41715 -0.089424 0.219462 1.063554 6.70122 0.04485 0.88637 0.341438 0.133961 -0.243391 6.48545 -0.05924 9.29687 -0.354208 -0.134876 0.295109 0.87956 2.75744 4.25206 0.115582 -0.175926 0.019990 0.88323 13.28919 4.24542 0.079847 0.157986 0.051060 6.45134 5.84740 0.66756 -0.265670 0.098320 0.483942 6.35828 10.07586 0.65961 -0.255074 -0.391380 -0.318760 1.51591 2.18377 0.54039 -0.478566 0.056032 -0.087965 1.56624 13.86420 0.55707 0.023039 0.506293 0.493965 7.59432 2.99475 3.91418 -0.045471 -0.142293 -0.076093 7.58150 13.04793 3.90565 -0.048127 0.306146 -0.060225 5.49979 0.00016 6.79105 0.086056 0.038171 0.076868 1.65817 8.02762 8.04645 -0.374447 -0.027640 0.253644 0.77300 8.06376 9.36726 0.073249 0.117670 -0.107502 2.20476 8.02833 1.69994 0.452104 0.040188 0.081260 2.77488 7.98741 0.20929 0.056968 -0.142627 -0.014823 6.84774 10.48209 5.00592 0.017063 0.005235 0.032574 6.85764 5.57235 5.00396 0.006471 0.044979 -0.061752 7.69530 9.96793 6.24520 0.027020 0.002086 -0.027209 7.68363 6.07913 6.26377 -0.004553 -0.011438 0.005729 2.45503 13.83746 8.41042 -0.041597 0.053896 0.318341 2.49292 2.17916 8.40914 -0.195255 -0.505308 0.454340 1.14252 14.26111 9.04176 -0.001627 -0.001869 0.299418 1.08384 1.68736 8.99220 0.418818 0.008685 0.205413 7.61227 10.26211 8.83648 -0.028248 -0.067455 0.237786 7.59003 5.80403 8.78757 0.032409 -0.241956 0.191384 6.12085 9.71727 8.92750 0.243286 0.070995 0.225539 6.15342 6.27994 8.92357 -0.180858 -0.031445 0.017606 0.90925 10.04941 5.95758 -0.006068 -0.047765 0.039383 0.91644 6.01684 5.94932 0.023717 0.252854 -0.042783 1.15352 11.25260 6.92750 -0.116476 0.027681 0.010014 1.17451 4.81521 6.90182 -0.199751 0.053891 -0.379958 2.47914 8.02819 4.01643 -0.130284 0.000313 0.029308 3.85248 8.03893 3.19630 -0.055799 0.051181 -0.103272 6.73863 0.00246 1.86377 -0.090362 0.040302 -0.085588 7.63447 -0.03793 0.62902 0.093826 -0.139883 0.072253 6.23891 -0.00318 8.33935 0.110753 -0.077027 0.239657 5.62124 0.04604 9.73177 0.038624 0.148474 0.019979 1.54027 2.45480 4.95495 -0.114479 0.042118 -0.091124 1.55274 13.60097 4.95256 -0.088577 -0.095691 -0.167724 0.71726 1.94232 3.69991 0.002462 0.069744 0.032098 0.70576 14.12296 3.71833 -0.026090 -0.079388 0.064576 5.89992 5.79656 1.52574 0.070180 0.251923 -0.482807 5.92851 10.28682 1.51135 -0.276355 0.195683 -0.056811 7.27804 6.31324 0.99157 -0.184907 -0.007871 -0.131093 7.24824 9.83383 0.96324 0.135640 0.052675 -0.121250 0.80430 2.14899 1.20374 0.078498 -0.123250 -0.091784 0.77365 13.90353 1.14672 0.274229 0.423662 -0.269318 2.27138 1.74563 0.98064 0.270779 -0.018354 -0.144251 2.33214 14.39119 1.00318 -0.373870 -0.080822 -0.304338 7.48175 2.00878 4.01994 0.007586 0.054211 -0.007472 7.48880 14.03783 4.01233 0.036739 -0.262060 -0.078746 7.15206 3.17008 3.04281 -0.201459 -0.135423 0.120858 7.17119 12.87432 3.01350 -0.077495 0.053209 -0.072992 5.89904 0.00040 5.88499 -0.013495 0.000442 -0.119899 4.52736 -0.00870 6.72231 -0.154674 -0.043892 -0.067976 ----------------------------------------------------------------------------------- total drift: 0.191058 0.109441 -0.026609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.7128510859 eV energy without entropy= -666.7128510859 energy(sigma->0) = -666.71285109 d Force = 0.3822651E-01[ 0.156E-02, 0.749E-01] d Energy = 0.3757570E-01 0.651E-03 d Force = 0.2736630E+02[ 0.274E+02, 0.273E+02] d Ewald = 0.2736617E+02 0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2628301E+00 (-0.5462053E+01) number of electron 560.0000026 magnetization augmentation part 34.7959339 magnetization free energy = -0.657240445794E+03 energy without entropy= -0.657240445794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1111284E+00 (-0.1290460E+00) number of electron 560.0000026 magnetization augmentation part 34.8309194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 0.8947 free energy = -0.657351574180E+03 energy without entropy= -0.657351574180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8847224E-02 (-0.3378550E-02) number of electron 560.0000026 magnetization augmentation part 34.8111689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 1.0489 2.0165 free energy = -0.657342726956E+03 energy without entropy= -0.657342726956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3537895E-02 (-0.2816768E-02) number of electron 560.0000026 magnetization augmentation part 34.7953739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.3104 0.9533 0.9533 free energy = -0.657339189061E+03 energy without entropy= -0.657339189061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5439026E-04 (-0.6358643E-03) number of electron 560.0000026 magnetization augmentation part 34.8006788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.5879 1.0222 1.0222 0.7942 free energy = -0.657339243452E+03 energy without entropy= -0.657339243452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2334543E-03 (-0.1778177E-03) number of electron 560.0000026 magnetization augmentation part 34.8033065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.6346 1.0431 1.0431 0.9617 0.9617 free energy = -0.657339476906E+03 energy without entropy= -0.657339476906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1791838E-03 (-0.2293062E-04) number of electron 560.0000026 magnetization augmentation part 34.8035942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.8499 1.5143 0.9616 0.9616 1.1840 0.7946 free energy = -0.657339656090E+03 energy without entropy= -0.657339656090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2972799E-03 (-0.1201635E-04) number of electron 560.0000026 magnetization augmentation part 34.8039524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.5961 1.8765 0.9490 0.9490 1.2508 1.0101 0.8823 free energy = -0.657339953370E+03 energy without entropy= -0.657339953370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1709359E-03 (-0.4267868E-05) number of electron 560.0000026 magnetization augmentation part 34.8039565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.5432 2.1936 1.2197 1.2197 0.9774 0.9774 0.8574 0.8212 free energy = -0.657340124305E+03 energy without entropy= -0.657340124305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1789427E-03 (-0.2814714E-05) number of electron 560.0000026 magnetization augmentation part 34.8039814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.4065 2.4065 1.3487 1.3487 0.9333 0.9333 0.9704 0.8037 0.8037 free energy = -0.657340303248E+03 energy without entropy= -0.657340303248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1401744E-03 (-0.2032966E-05) number of electron 560.0000026 magnetization augmentation part 34.8040328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.6314 2.6314 1.7525 0.9764 0.9764 1.2540 1.2540 0.9758 0.8491 0.6708 free energy = -0.657340443422E+03 energy without entropy= -0.657340443422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1254535E-03 (-0.2100172E-05) number of electron 560.0000026 magnetization augmentation part 34.8040484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 4.0388 2.5788 1.6169 1.6169 0.9763 0.9763 1.1260 1.1260 0.8504 0.8504 0.6057 free energy = -0.657340568876E+03 energy without entropy= -0.657340568876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5338930E-04 (-0.1129615E-05) number of electron 560.0000026 magnetization augmentation part 34.8040484 magnetization free energy = -0.657340622265E+03 energy without entropy= -0.657340622265E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1035 2 -38.7940 3 -37.8612 4 -37.8076 5 -37.8221 6 -37.4399 7 -38.1234 8 -38.2231 9 -41.9158 10 -42.0668 11 -43.7081 12 -43.7273 13 -44.9045 14 -44.9453 15 -43.9673 16 -44.0740 17 -97.1178 18 -97.2372 19 -98.5962 20 -98.5260 21 -98.8525 22 -98.7687 23 -96.6310 24 -96.8201 25 -97.6095 26 -96.6814 27 -95.6835 28 -96.0908 29 -96.1266 30 -95.6796 31 -96.6276 32 -96.2627 33 -78.5582 34 -77.6866 35 -76.6139 36 -77.1656 37 -77.0015 38 -76.4473 39 -76.4415 40 -76.8472 41 -78.8502 42 -78.6814 43 -77.9119 44 -78.6855 45 -77.0704 46 -77.2009 47 -77.8935 48 -77.8910 49 -80.5186 50 -80.1429 51 -78.1161 52 -78.3476 53 -75.4315 54 -78.2480 55 -79.8194 56 -76.8683 57 -78.2933 58 -78.5788 59 -79.0854 60 -76.1617 61 -76.7768 62 -78.6975 63 -77.9285 64 -78.0760 65 -78.7898 66 -79.0730 67 -78.8122 68 -76.0621 69 -76.4854 70 -76.8416 71 -76.2606 72 -78.3426 73 -78.2758 74 -76.3226 75 -76.4932 76 -75.9123 77 -75.6174 78 -77.9456 79 -77.6937 80 -79.1659 81 -76.4548 82 -75.8963 83 -78.9481 84 -77.8542 85 -77.6330 86 -77.1339 87 -43.3472 88 -44.3230 89 -42.4940 90 -44.2294 91 -41.2433 92 -41.6327 93 -41.6533 94 -41.8920 95 -39.4594 96 -41.2788 97 -39.2714 98 -40.9162 99 -43.1250 100 -40.9258 101 -42.9336 102 -40.9816 103 -41.9756 104 -42.1487 105 -41.5740 106 -42.1830 107 -42.5441 108 -42.4532 109 -39.8186 110 -40.2146 111 -39.2937 112 -40.0231 113 -41.0498 114 -40.6071 115 -41.2354 116 -40.9589 117 -42.0207 118 -40.3040 119 -42.4778 120 -40.6930 121 -40.2082 122 -42.4255 123 -39.6088 124 -41.4243 125 -41.1454 126 -41.0251 127 -41.1368 128 -40.6694 129 -40.7335 130 -41.0079 E-fermi : -1.9619 XC(G=0): -4.1556 alpha+bet : -3.3226 Fermi energy: -1.9619045512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8183 2.00000 2 -31.5287 2.00000 3 -30.9542 2.00000 4 -30.8514 2.00000 5 -30.5887 2.00000 6 -30.5365 2.00000 7 -30.5311 2.00000 8 -30.1688 2.00000 9 -27.3168 2.00000 10 -27.2250 2.00000 11 -27.0730 2.00000 12 -26.9645 2.00000 13 -25.7064 2.00000 14 -25.5732 2.00000 15 -25.2798 2.00000 16 -25.1569 2.00000 17 -25.0366 2.00000 18 -24.7460 2.00000 19 -24.3843 2.00000 20 -23.8023 2.00000 21 -23.5854 2.00000 22 -23.3994 2.00000 23 -23.3300 2.00000 24 -23.3074 2.00000 25 -23.1700 2.00000 26 -23.1557 2.00000 27 -23.1412 2.00000 28 -23.1006 2.00000 29 -23.0058 2.00000 30 -22.9887 2.00000 31 -22.9442 2.00000 32 -22.9203 2.00000 33 -22.9040 2.00000 34 -22.8644 2.00000 35 -22.8359 2.00000 36 -22.7440 2.00000 37 -22.7221 2.00000 38 -22.7028 2.00000 39 -22.6788 2.00000 40 -22.5479 2.00000 41 -22.4304 2.00000 42 -22.2841 2.00000 43 -22.1704 2.00000 44 -21.8401 2.00000 45 -21.6618 2.00000 46 -21.6160 2.00000 47 -21.5965 2.00000 48 -21.5322 2.00000 49 -21.4258 2.00000 50 -21.2604 2.00000 51 -21.2340 2.00000 52 -21.2176 2.00000 53 -21.1817 2.00000 54 -21.1660 2.00000 55 -21.0236 2.00000 56 -21.0029 2.00000 57 -20.8511 2.00000 58 -20.8023 2.00000 59 -20.6487 2.00000 60 -20.5884 2.00000 61 -20.3471 2.00000 62 -20.1481 2.00000 63 -17.2367 2.00000 64 -16.3181 2.00000 65 -16.2719 2.00000 66 -15.9691 2.00000 67 -15.7953 2.00000 68 -15.7379 2.00000 69 -15.3629 2.00000 70 -15.3381 2.00000 71 -15.2918 2.00000 72 -15.2664 2.00000 73 -15.2529 2.00000 74 -15.0507 2.00000 75 -15.0262 2.00000 76 -14.9779 2.00000 77 -14.5193 2.00000 78 -14.4936 2.00000 79 -14.4131 2.00000 80 -14.4099 2.00000 81 -14.3829 2.00000 82 -14.3282 2.00000 83 -14.1650 2.00000 84 -14.1025 2.00000 85 -14.0883 2.00000 86 -14.0787 2.00000 87 -14.0637 2.00000 88 -14.0299 2.00000 89 -14.0103 2.00000 90 -13.9977 2.00000 91 -13.9926 2.00000 92 -13.6879 2.00000 93 -13.6834 2.00000 94 -13.6350 2.00000 95 -13.3638 2.00000 96 -13.1639 2.00000 97 -13.1320 2.00000 98 -12.9669 2.00000 99 -12.9209 2.00000 100 -12.7350 2.00000 101 -12.1522 2.00000 102 -11.6317 2.00000 103 -11.5967 2.00000 104 -11.5685 2.00000 105 -11.4917 2.00000 106 -11.4370 2.00000 107 -11.2056 2.00000 108 -11.1774 2.00000 109 -11.0669 2.00000 110 -11.0013 2.00000 111 -10.9204 2.00000 112 -10.8873 2.00000 113 -10.8655 2.00000 114 -10.8204 2.00000 115 -10.7694 2.00000 116 -10.5616 2.00000 117 -10.5170 2.00000 118 -10.4562 2.00000 119 -10.4401 2.00000 120 -10.3880 2.00000 121 -10.2998 2.00000 122 -10.2479 2.00000 123 -10.1239 2.00000 124 -10.0292 2.00000 125 -9.9648 2.00000 126 -9.9202 2.00000 127 -9.8850 2.00000 128 -9.8641 2.00000 129 -9.6925 2.00000 130 -9.6764 2.00000 131 -9.6021 2.00000 132 -9.5611 2.00000 133 -9.4682 2.00000 134 -9.2734 2.00000 135 -9.2605 2.00000 136 -9.1732 2.00000 137 -9.0543 2.00000 138 -8.8617 2.00000 139 -8.8372 2.00000 140 -8.8267 2.00000 141 -8.7287 2.00000 142 -8.6882 2.00000 143 -8.6275 2.00000 144 -8.5488 2.00000 145 -8.4609 2.00000 146 -8.3958 2.00000 147 -8.3901 2.00000 148 -8.3637 2.00000 149 -8.2984 2.00000 150 -8.2810 2.00000 151 -8.0979 2.00000 152 -8.0487 2.00000 153 -8.0418 2.00000 154 -7.9578 2.00000 155 -7.9364 2.00000 156 -7.8925 2.00000 157 -7.8741 2.00000 158 -7.8657 2.00000 159 -7.8008 2.00000 160 -7.7291 2.00000 161 -7.6970 2.00000 162 -7.6559 2.00000 163 -7.6357 2.00000 164 -7.5779 2.00000 165 -7.5625 2.00000 166 -7.5151 2.00000 167 -7.4778 2.00000 168 -7.3331 2.00000 169 -7.3107 2.00000 170 -7.2380 2.00000 171 -7.0776 2.00000 172 -7.0507 2.00000 173 -7.0218 2.00000 174 -6.9866 2.00000 175 -6.9076 2.00000 176 -6.8688 2.00000 177 -6.8284 2.00000 178 -6.7872 2.00000 179 -6.7591 2.00000 180 -6.6789 2.00000 181 -6.6326 2.00000 182 -6.5585 2.00000 183 -6.5232 2.00000 184 -6.4600 2.00000 185 -6.3543 2.00000 186 -6.3302 2.00000 187 -6.3000 2.00000 188 -6.2446 2.00000 189 -6.1941 2.00000 190 -6.1641 2.00000 191 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----------------------------------------------------------------------------------------------- 0.117E+02 0.975E+00 -.417E+01 -.156E-12 0.571E-13 -.209E-11 -.115E+02 -.834E+00 0.407E+01 0.205E-02 -.283E-03 0.139E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.32198 8.04508 3.91161 -0.136010 0.049166 0.090889 4.73746 8.02221 6.11658 0.129637 -0.031376 -0.063373 5.61807 13.03908 6.01783 0.023054 0.169725 -0.094040 5.62323 3.03431 6.08640 0.034020 -0.141363 0.073175 0.01148 -0.01722 6.13971 0.000741 -0.045699 0.152861 3.72922 0.00537 3.75267 0.043505 0.037153 -0.140593 2.83971 4.84548 3.85502 0.032925 -0.145721 -0.043693 2.84379 11.19199 3.91815 0.074585 0.110762 0.145866 8.98175 12.12412 5.03984 0.029566 -0.151906 -0.198769 8.98338 3.93869 5.02709 0.002198 0.146893 -0.155545 2.36304 12.13305 0.49391 0.331415 0.386369 0.149863 1.28237 3.92125 9.40667 -0.331832 -0.500070 -0.120105 0.09154 8.01764 0.48014 0.036267 0.121036 0.172248 3.53747 8.03703 9.47610 -0.079507 -0.020107 -0.101651 7.05329 3.98751 0.50787 -0.305712 -0.338257 0.349788 6.10683 12.08128 9.51203 0.251059 0.398330 -0.302234 8.55614 13.30569 8.02977 -1.351990 0.145308 0.576187 8.43454 2.70352 8.04201 0.446534 1.101107 0.662705 3.66304 10.79737 8.03118 0.370601 -0.366334 -0.755512 3.74236 5.22508 8.03756 0.117438 0.432292 -0.532057 -0.01203 5.26259 1.90102 -0.918027 0.195745 0.692817 9.52748 10.83052 1.90511 -0.166645 -0.831123 0.500743 4.58939 2.75459 1.96446 1.134712 -0.099676 -0.257510 4.72434 13.34473 1.97277 -0.496443 -1.266883 -0.687296 1.50858 8.02157 5.84926 0.114499 0.013501 0.140815 7.70487 8.06953 7.13071 0.050385 0.079738 0.007428 2.77530 14.24303 6.25905 -0.015642 -0.058840 -0.109894 2.75093 1.84297 6.37125 -0.059765 0.157794 0.054722 6.94453 0.00842 4.19241 0.057927 -0.021083 0.054174 0.69881 -0.04522 2.87077 -0.036040 -0.055122 0.132338 5.63771 6.25605 3.58154 0.000567 -0.009334 -0.091382 5.60764 9.76785 3.69262 -0.065168 -0.066522 0.092737 4.46684 11.89324 8.62719 -0.142113 0.583932 0.147968 4.48893 4.13587 8.59498 -0.156921 -0.339391 -0.020587 9.21752 12.09728 8.52804 0.038118 -0.189154 -0.126023 9.22319 3.95831 8.55751 -0.087300 0.002207 -0.104550 7.06749 13.20659 8.43870 0.074100 -0.030340 -0.095866 7.07167 2.90261 8.44603 -0.420986 -0.439296 -0.135425 9.02656 14.58283 8.54105 0.689376 -0.118356 -0.167873 9.12981 1.51559 8.56130 0.148992 -0.320188 0.171525 4.32074 9.51453 8.67025 0.243046 -0.008890 0.192566 4.24274 6.55040 8.64127 0.314060 0.018167 0.043241 2.27877 10.86870 8.41336 -0.324852 -0.249012 0.077827 2.27653 5.18958 8.47859 0.176598 0.364341 -0.183784 8.45932 13.34808 6.53261 0.566738 0.122894 -0.419557 8.59176 2.71990 6.55562 -0.026207 -0.216863 -0.529562 3.93441 10.68225 6.58891 -0.084650 0.170812 0.405521 3.80306 5.39780 6.57612 0.041177 -0.201768 0.436551 1.67943 8.00219 9.05477 -0.481426 -0.045357 -0.478101 1.95731 8.06060 0.69967 0.442844 0.050522 0.119563 7.53393 10.77047 5.68449 0.003413 -0.017609 -0.084099 7.53722 5.29533 5.67946 0.023927 -0.018929 0.009916 2.04475 13.94849 9.29896 0.229047 0.100179 -0.009848 1.97069 2.13021 9.28265 -0.098899 -0.148884 -0.536798 6.81742 10.24128 9.42301 0.042461 -0.084790 -0.181378 6.89087 5.92790 9.45650 0.265163 0.276304 0.129717 0.84072 11.03163 6.01617 0.006297 0.126298 -0.005233 0.82651 5.03943 6.00324 0.057412 -0.118557 0.055903 2.86685 8.02658 3.10221 -0.059295 -0.024359 -0.110456 3.95165 3.94789 1.41146 -0.085921 0.425165 -0.035257 3.96380 12.08307 1.39564 0.285379 -0.006426 0.216317 8.74928 4.17387 1.34584 0.190285 -0.414610 -0.117839 8.75355 11.91539 1.39408 0.006263 0.604827 -0.085523 1.34351 5.19755 1.47026 0.696491 0.281106 -0.162058 1.35024 10.85379 1.39957 -0.066394 -0.357711 0.138320 8.90659 6.56097 1.32874 -0.127842 -0.020825 -0.044612 8.98933 9.49450 1.35556 -0.230060 0.071962 0.047226 4.15517 1.49136 1.38951 -0.663838 -0.146729 0.081622 4.05573 14.51362 1.36887 -0.292789 0.321822 -0.162525 6.11509 2.87102 1.61677 0.294076 0.100486 -0.000595 6.11106 13.14280 1.60548 0.543518 0.361702 0.195509 9.40167 5.38189 3.37283 0.103382 -0.137747 -0.386418 9.53818 10.64542 3.38092 0.052123 0.219953 -0.358053 4.60115 2.73945 3.44216 -0.577808 -0.024837 0.651368 4.48377 13.29706 3.42514 -0.008641 0.171170 0.691294 6.71118 0.05154 0.88023 0.232736 0.131830 -0.185012 6.47821 -0.06716 9.30694 -0.257418 -0.138155 0.270895 0.87992 2.75690 4.25136 0.107190 -0.172260 0.013208 0.88255 13.28812 4.24450 0.096646 0.169954 0.043642 6.44799 5.85035 0.66702 -0.188149 0.060431 0.458189 6.34995 10.05813 0.65517 -0.209565 -0.365626 -0.203524 1.50691 2.18022 0.53707 -0.230277 -0.016758 -0.137059 1.56272 13.87877 0.55797 0.125628 0.278090 0.402114 7.59646 2.99273 3.91334 -0.107198 -0.112957 -0.137860 7.58168 13.04887 3.90195 -0.065275 0.209552 -0.091041 5.49941 0.00077 6.78953 0.050927 0.044222 0.088376 1.64881 8.02721 8.04312 -0.432872 -0.028448 0.247973 0.76339 8.06921 9.36780 -0.041118 0.124342 -0.094581 2.21844 8.02902 1.70219 0.432887 0.046310 -0.031474 2.78216 7.98132 0.20594 0.181340 -0.156428 -0.100482 6.84702 10.48159 5.00609 0.030845 0.015850 0.036546 6.85836 5.57348 5.00261 -0.005213 0.048599 -0.073614 7.69650 9.96807 6.24402 0.026019 0.024844 -0.032820 7.68340 6.07854 6.26437 -0.006065 -0.012087 0.000911 2.45625 13.83784 8.41513 0.000610 0.053501 0.201497 2.49763 2.16371 8.40948 -0.215752 -0.508961 0.457686 1.14340 14.25845 9.05370 0.072373 -0.023281 0.283605 1.08236 1.67771 8.99503 0.415272 0.011706 0.174325 7.61670 10.26331 8.84313 0.017630 -0.088885 0.182794 7.59217 5.79541 8.79227 0.024542 -0.227350 0.182683 6.12198 9.71516 8.93111 0.228617 0.056690 0.197818 6.15144 6.27563 8.92656 -0.054787 -0.089967 0.099696 0.90886 10.05163 5.96037 -0.019504 0.012081 0.022327 0.91725 6.01845 5.94972 0.006060 0.097206 -0.048382 1.14697 11.25430 6.92777 -0.123465 0.056912 0.039358 1.17054 4.81503 6.89649 -0.132743 0.002625 -0.226453 2.47526 8.02820 4.01337 -0.097514 -0.001032 -0.032375 3.85006 8.04051 3.19173 -0.026438 0.051838 -0.091211 6.73382 0.00326 1.85881 -0.053757 0.041527 -0.150831 7.64368 -0.04361 0.62999 0.155410 -0.144974 0.080820 6.24387 -0.00471 8.34782 0.076534 -0.078374 0.231322 5.61497 0.05257 9.73622 -0.031638 0.156366 0.038478 1.53943 2.45453 4.95500 -0.107136 0.036455 -0.081871 1.55352 13.60015 4.95084 -0.098655 -0.101373 -0.173147 0.71729 1.94232 3.69891 -0.000104 0.059478 0.034012 0.70447 14.12341 3.71951 -0.027281 -0.085699 0.061218 5.89201 5.80188 1.52053 0.076826 0.264383 -0.451415 5.92134 10.29403 1.50330 -0.196972 0.143646 -0.150541 7.27795 6.31751 0.98943 -0.257136 -0.053386 -0.137856 7.24950 9.83830 0.95655 -0.006635 0.081884 -0.139425 0.80306 2.14467 1.20411 -0.012802 -0.141037 0.018675 0.76889 13.91672 1.14473 0.276913 0.446834 -0.226893 2.27579 1.74995 0.97060 0.097868 0.064421 -0.203222 2.33588 14.39907 0.99861 -0.392126 -0.058961 -0.251095 7.48074 2.00785 4.01997 0.025250 0.028840 0.005313 7.48887 14.03574 4.01040 0.037487 -0.167148 -0.068136 7.14348 3.16586 3.04388 -0.152347 -0.145060 0.183174 7.16678 12.87740 3.01008 -0.038403 0.053360 -0.031561 5.89712 0.00049 5.88293 -0.001448 0.000947 -0.120437 4.52636 -0.01025 6.71922 -0.123010 -0.045240 -0.049975 ----------------------------------------------------------------------------------- total drift: 0.137291 0.140640 -0.086351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.0768194455 eV energy without entropy= -667.0768194455 energy(sigma->0) = -667.07681945 d Force = 0.3633686E+00[ 0.306E+00, 0.421E+00] d Energy = 0.3639684E+00-0.600E-03 d Force = 0.7186010E+02[ 0.721E+02, 0.716E+02] d Ewald = 0.7186220E+02-0.210E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.363968 1 .order -0.363369 -0.421075 -0.305663 (g-gl).g = 0.214E+01 g.g = 0.215E+01 gl.gl = 0.165E+01 g(Force) = 0.215E+01 g(Stress)= 0.000E+00 ortho = 0.966E-02 gamma = 1.29679 trial = 0.19452 opt step = 0.70971 (harmonic = 0.70971) maximal distance =0.07509974 next E = -667.480986 (d E = -0.76813) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3454775E+00 (-0.3811106E+02) number of electron 560.0000010 magnetization augmentation part 34.6534937 magnetization free energy = -0.656995091402E+03 energy without entropy= -0.656995091402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8494856E+00 (-0.9929383E+00) number of electron 560.0000010 magnetization augmentation part 34.7876578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7840 0.7840 free energy = -0.657844576956E+03 energy without entropy= -0.657844576956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5929755E-01 (-0.2604808E-01) number of electron 560.0000010 magnetization augmentation part 34.7105714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 1.0610 1.8521 free energy = -0.657785279410E+03 energy without entropy= -0.657785279410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2880758E-01 (-0.2335489E-01) number of electron 560.0000010 magnetization augmentation part 34.6419008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.2781 0.9365 0.9365 free energy = -0.657756471833E+03 energy without entropy= -0.657756471833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1313820E-02 (-0.5152686E-02) number of electron 560.0000010 magnetization augmentation part 34.6578208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.6168 0.9758 0.9758 0.8302 free energy = -0.657755158012E+03 energy without entropy= -0.657755158012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7676493E-03 (-0.1456943E-02) number of electron 560.0000010 magnetization augmentation part 34.6651279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.6370 0.9978 0.9978 0.9985 0.9985 free energy = -0.657755925661E+03 energy without entropy= -0.657755925661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3749423E-03 (-0.1900736E-03) number of electron 560.0000010 magnetization augmentation part 34.6680598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.8903 0.9790 0.9790 1.2665 1.2665 0.8017 free energy = -0.657756300604E+03 energy without entropy= -0.657756300604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8394510E-03 (-0.7319594E-04) number of electron 560.0000010 magnetization augmentation part 34.6687392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.4887 1.7579 1.3396 0.9518 0.9518 0.9393 0.8874 free energy = -0.657757140055E+03 energy without entropy= -0.657757140055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4611266E-03 (-0.2933592E-04) number of electron 560.0000010 magnetization augmentation part 34.6687587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.6228 2.0289 0.9618 0.9618 1.1276 1.1276 0.9116 0.8325 free energy = -0.657757601181E+03 energy without entropy= -0.657757601181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5704500E-03 (-0.1008698E-04) number of electron 560.0000010 magnetization augmentation part 34.6689432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.4318 2.4318 0.9319 0.9319 1.4037 1.3172 1.0694 0.8133 0.9144 free energy = -0.657758171631E+03 energy without entropy= -0.657758171631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5454718E-03 (-0.1370408E-04) number of electron 560.0000010 magnetization augmentation part 34.6692506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.8283 2.8283 1.7217 0.9523 0.9523 1.2424 1.0394 1.0394 0.8476 0.8476 free energy = -0.657758717103E+03 energy without entropy= -0.657758717103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3881349E-03 (-0.8388855E-05) number of electron 560.0000010 magnetization augmentation part 34.6689497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 3.5290 2.7523 1.6626 1.6626 0.9474 0.9474 1.0598 1.0598 0.9180 0.8920 0.8402 free energy = -0.657759105238E+03 energy without entropy= -0.657759105238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1493493E-03 (-0.3969408E-05) number of electron 560.0000010 magnetization augmentation part 34.6688773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 3.8925 2.9365 1.7041 1.7041 0.9319 0.9319 0.9225 0.9225 1.1165 1.0041 0.8573 0.7667 free energy = -0.657759254587E+03 energy without entropy= -0.657759254587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6580637E-04 (-0.1083219E-05) number of electron 560.0000010 magnetization augmentation part 34.6688773 magnetization free energy = -0.657759320394E+03 energy without entropy= -0.657759320394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1611 2 -38.8507 3 -37.9594 4 -37.9027 5 -37.8995 6 -37.5801 7 -38.1749 8 -38.3356 9 -41.9202 10 -42.1605 11 -43.8895 12 -43.8973 13 -44.8643 14 -44.8967 15 -44.0285 16 -44.1454 17 -97.3009 18 -97.4322 19 -98.6843 20 -98.6135 21 -98.9422 22 -98.8712 23 -96.8732 24 -97.0744 25 -97.7170 26 -96.6858 27 -95.7613 28 -96.1611 29 -96.2253 30 -95.7395 31 -96.6644 32 -96.3277 33 -78.4888 34 -77.6201 35 -76.5633 36 -77.4311 37 -77.2221 38 -76.6402 39 -76.6989 40 -76.8283 41 -78.7329 42 -78.7019 43 -78.1325 44 -78.8661 45 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----------------------------------------------------------------------------------------------- 0.116E+02 0.201E+01 -.895E+01 -.242E-12 0.243E-12 0.725E-12 -.115E+02 -.195E+01 0.897E+01 0.187E-02 -.125E-02 0.274E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30704 8.04971 3.92242 -0.131370 0.060530 0.072800 4.75007 8.01950 6.10554 0.136457 -0.055352 -0.016321 5.62327 13.06294 6.00346 0.011392 0.136510 -0.072462 5.63073 3.01567 6.09304 -0.002029 -0.117080 0.078281 0.00586 -0.02328 6.15941 0.049634 -0.015313 0.128245 3.73889 0.00918 3.73233 -0.016813 -0.017662 -0.068003 2.84972 4.81804 3.84196 -0.008373 -0.040594 0.001363 2.85457 11.21228 3.92864 0.023114 0.050631 0.198545 8.98061 12.13294 5.04923 0.071681 -0.311930 -0.474356 8.98219 3.93443 5.02740 0.003317 0.207021 -0.273764 2.36887 12.13634 0.54842 0.137885 0.741176 0.008269 1.28135 3.91587 9.36382 -0.204830 -0.852616 -0.109398 0.12248 8.01240 0.53109 -0.115387 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-0.195496 3.84365 8.04470 3.17964 0.053488 0.053942 -0.058253 6.72109 0.00539 1.84567 0.048753 0.049654 -0.375156 7.66809 -0.05865 0.63255 0.271949 -0.160657 0.114004 6.25702 -0.00877 8.37027 -0.000954 -0.079309 0.234014 5.59836 0.06985 9.74801 -0.172293 0.181952 0.060542 1.53720 2.45381 4.95516 -0.088766 0.022160 -0.060485 1.55558 13.59797 4.94631 -0.125816 -0.113955 -0.188677 0.71738 1.94232 3.69624 -0.007325 0.032565 0.036216 0.70106 14.12462 3.72265 -0.030869 -0.099543 0.049757 5.87105 5.81599 1.50673 0.089565 0.292862 -0.376576 5.90235 10.31315 1.48198 0.040782 -0.044219 -0.497945 7.27773 6.32883 0.98375 -0.437694 -0.169146 -0.151288 7.25284 9.85013 0.93885 -0.470750 0.142563 -0.231628 0.79979 2.13323 1.20510 -0.247495 -0.187134 0.318051 0.75630 13.95163 1.13948 0.287990 0.506328 -0.118857 2.28747 1.76137 0.94404 -0.397676 0.278774 -0.356280 2.34576 14.41993 0.98651 -0.456829 -0.017350 -0.121389 7.47804 2.00539 4.02006 0.070956 -0.039234 0.036752 7.48905 14.03020 4.00529 0.036656 0.097629 -0.039050 7.12075 3.15470 3.04673 -0.014060 -0.172483 0.346896 7.15509 12.88556 3.00102 0.065993 0.058625 0.076022 5.89204 0.00072 5.87747 0.030765 0.004185 -0.124649 4.52371 -0.01435 6.71101 -0.041318 -0.046753 -0.004622 ----------------------------------------------------------------------------------- total drift: 0.075887 0.064673 0.042546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.4978177334 eV energy without entropy= -667.4978177334 energy(sigma->0) = -667.49781773 d Force = 0.4252274E+00[ 0.409E-01, 0.810E+00] d Energy = 0.4209983E+00 0.423E-02 d Force = 0.1927591E+03[ 0.194E+03, 0.191E+03] d Ewald = 0.1928052E+03-0.461E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2322480E+00 (-0.9684275E+01) number of electron 560.0000066 magnetization augmentation part 34.6618583 magnetization free energy = -0.657991502581E+03 energy without entropy= -0.657991502581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2064965E+00 (-0.2376255E+00) number of electron 560.0000066 magnetization augmentation part 34.6844501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 1.0605 free energy = -0.658197999092E+03 energy without entropy= -0.658197999092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1649618E-01 (-0.6854772E-02) number of electron 560.0000066 magnetization augmentation part 34.6630009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 1.1189 1.6342 free energy = -0.658181502910E+03 energy without entropy= -0.658181502910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5153817E-02 (-0.2731277E-02) number of electron 560.0000066 magnetization augmentation part 34.6599438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.1917 1.0292 1.0292 free energy = -0.658176349093E+03 energy without entropy= -0.658176349093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1577639E-03 (-0.5687312E-03) number of electron 560.0000066 magnetization augmentation part 34.6611230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.4391 1.1215 1.1215 0.8414 free energy = -0.658176191329E+03 energy without entropy= -0.658176191329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2489685E-03 (-0.1240784E-03) number of electron 560.0000066 magnetization augmentation part 34.6614996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.5882 1.2359 1.2359 0.9487 0.9487 free energy = -0.658176440298E+03 energy without entropy= -0.658176440298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1921536E-03 (-0.1418688E-04) number of electron 560.0000066 magnetization augmentation part 34.6617831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 2.6406 1.9323 1.1323 0.8932 1.0046 1.0046 free energy = -0.658176632452E+03 energy without entropy= -0.658176632452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2420672E-03 (-0.1430278E-04) number of electron 560.0000066 magnetization augmentation part 34.6619572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.6037 1.9458 1.2776 0.9249 0.9249 1.0073 1.0073 free energy = -0.658176874519E+03 energy without entropy= -0.658176874519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1329347E-03 (-0.3482639E-05) number of electron 560.0000066 magnetization augmentation part 34.6619368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 2.4329 2.4329 1.2490 1.2490 1.0741 1.0741 0.9212 0.9212 free energy = -0.658177007453E+03 energy without entropy= -0.658177007453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1456079E-03 (-0.2422430E-05) number of electron 560.0000066 magnetization augmentation part 34.6619727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.6925 2.6925 1.7363 1.0286 1.0286 1.2174 0.8841 0.9459 0.9459 free energy = -0.658177153061E+03 energy without entropy= -0.658177153061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1285752E-03 (-0.2186642E-05) number of electron 560.0000066 magnetization augmentation part 34.6620113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 3.1996 2.6812 1.9181 1.1162 1.1162 1.0485 1.0485 1.1435 0.8683 0.8683 free energy = -0.658177281636E+03 energy without entropy= -0.658177281636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7612076E-04 (-0.1478548E-05) number of electron 560.0000066 magnetization augmentation part 34.6620113 magnetization free energy = -0.658177357757E+03 energy without entropy= -0.658177357757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2182 2 -38.8810 3 -37.9920 4 -37.9108 5 -37.8663 6 -37.5526 7 -38.1615 8 -38.3561 9 -41.9224 10 -42.1718 11 -43.9430 12 -43.9647 13 -44.8958 14 -44.9296 15 -44.1320 16 -44.2695 17 -97.3583 18 -97.4876 19 -98.7040 20 -98.6168 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105955.69097104382.87850************ 136.73448 56.99270 589.77776 Hartree115190.07427114456.63410************ 75.29405 57.97461 453.06917 E(xc) -2503.98941 -2508.58310 -2502.50014 -0.46766 0.71317 1.59311 Local ************************215486.42443 -224.86113 -93.21955 -1027.48351 n-local -661.79615 -671.48869 -675.92410 -1.04876 -4.13746 -4.59254 augment 152.05952 167.75491 152.40729 1.16687 -1.11053 -0.32556 Kinetic 10154.01551 10386.44052 10136.22179 17.42173 -18.99795 -13.64776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.75156 -11.06297 -7.98257 -0.03420 0.06268 0.45942 ------------------------------------------------------------------------------------- Total 6.46695 3.05425 -7.23575 4.20538 -1.72232 -1.14990 in kB 2.92215 1.38009 -3.26953 1.90024 -0.77825 -0.51959 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and 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6.14768 6.25603 8.94263 0.244530 -0.173844 0.298495 0.90669 10.06237 5.97087 -0.035791 0.083206 -0.032793 0.91991 6.02113 5.95039 -0.022301 -0.119026 -0.088158 1.11974 11.26254 6.93011 -0.092640 0.127811 0.119003 1.15579 4.81263 6.87835 0.029473 -0.090229 0.065995 2.46005 8.02817 3.99909 -0.017141 -0.004098 -0.146806 3.84131 8.04731 3.17330 -0.052997 0.058492 -0.036688 6.71577 0.00698 1.83499 0.067915 0.035759 -0.288492 7.68276 -0.06761 0.63514 0.134717 -0.145155 0.164377 6.26313 -0.01163 8.38357 -0.023823 -0.077171 0.219669 5.58853 0.08011 9.75424 -0.160846 0.184399 0.043035 1.53507 2.45374 4.95450 -0.037338 -0.011274 -0.006338 1.55500 13.59557 4.94190 -0.048915 -0.064034 -0.098370 0.71733 1.94272 3.69544 -0.009150 -0.033604 0.005371 0.69909 14.12397 3.72471 -0.041277 -0.020888 0.002092 5.86239 5.82612 1.49572 -0.054364 0.310858 -0.109003 5.89401 10.32150 1.46599 0.038444 -0.057377 -0.446989 7.27229 6.33204 0.97927 -0.349579 -0.105952 -0.078474 7.24865 9.85738 0.92779 -0.448695 0.118778 -0.200532 0.79525 2.12563 1.20944 0.066367 -0.175063 0.036369 0.75395 13.97405 1.13559 0.226400 0.514960 -0.043451 2.28805 1.77009 0.92733 -0.197601 0.171597 -0.210248 2.34479 14.42942 0.97940 -0.341435 0.106661 -0.007295 7.47766 2.00377 4.02055 0.081833 -0.080861 0.051943 7.48959 14.02881 4.00244 0.041769 0.136018 -0.035071 7.11001 3.14740 3.05228 -0.050091 -0.137736 0.239628 7.15046 12.89007 2.99773 0.018797 0.048819 -0.029153 5.89005 0.00088 5.87341 0.013428 0.009420 -0.031179 4.52198 -0.01683 6.70714 -0.010661 -0.047319 0.013158 ----------------------------------------------------------------------------------- total drift: -0.025575 -0.117352 0.022110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.9064747126 eV energy without entropy= -667.9064747126 energy(sigma->0) = -667.90647471 d Force = 0.4094830E+00[ 0.259E+00, 0.560E+00] d Energy = 0.4086570E+00 0.826E-03 d Force = 0.3890850E+01[ 0.461E+01, 0.317E+01] d Ewald = 0.3892935E+01-0.208E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.408657 1 .order -0.409483 -0.560137 -0.258829 (g-gl).g = 0.204E+01 g.g = 0.214E+01 gl.gl = 0.215E+01 g(Force) = 0.214E+01 g(Stress)= 0.000E+00 ortho = 0.794E-01 gamma = 0.94807 trial = 0.25280 opt step = 0.46996 (harmonic = 0.46996) maximal distance =0.04733472 next E = -668.018470 (d E = -0.52065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1502837E-01 (-0.7142406E+01) number of electron 560.0000033 magnetization augmentation part 34.6498333 magnetization free energy = -0.658162253267E+03 energy without entropy= -0.658162253267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1520504E+00 (-0.1756250E+00) number of electron 560.0000033 magnetization augmentation part 34.6691853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 1.0759 free energy = -0.658314303694E+03 energy without entropy= -0.658314303694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1233042E-01 (-0.5042229E-02) number of electron 560.0000033 magnetization augmentation part 34.6522616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 1.0867 1.6746 free energy = -0.658301973276E+03 energy without entropy= -0.658301973276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3744145E-02 (-0.2006478E-02) number of electron 560.0000033 magnetization augmentation part 34.6490739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.1558 1.0169 1.0169 free energy = -0.658298229131E+03 energy without entropy= -0.658298229131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8486642E-04 (-0.4067836E-03) number of electron 560.0000033 magnetization augmentation part 34.6503843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.4014 1.1077 1.1077 0.8410 free energy = -0.658298144265E+03 energy without entropy= -0.658298144265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1900175E-03 (-0.9273489E-04) number of electron 560.0000033 magnetization augmentation part 34.6508843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.5673 1.2253 1.2253 0.9340 0.9340 free energy = -0.658298334282E+03 energy without entropy= -0.658298334282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1626765E-03 (-0.9542641E-05) number of electron 560.0000033 magnetization augmentation part 34.6510749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.6339 1.8896 1.1342 0.8806 0.9997 0.9997 free energy = -0.658298496959E+03 energy without entropy= -0.658298496959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2034678E-03 (-0.1296947E-04) number of electron 560.0000033 magnetization augmentation part 34.6513113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.6732 1.8914 1.1912 0.9104 0.9104 0.9683 0.9683 free energy = -0.658298700427E+03 energy without entropy= -0.658298700427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1026183E-03 (-0.2758871E-05) number of electron 560.0000033 magnetization augmentation part 34.6512481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.3601 2.3601 1.0755 1.0755 1.1518 1.1518 0.9151 0.9151 free energy = -0.658298803045E+03 energy without entropy= -0.658298803045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1134093E-03 (-0.1910752E-05) number of electron 560.0000033 magnetization augmentation part 34.6512373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 2.5792 2.5792 1.4970 1.0141 1.0141 1.3039 0.9016 0.9016 0.8600 free energy = -0.658298916454E+03 energy without entropy= -0.658298916454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1091712E-03 (-0.1487466E-05) number of electron 560.0000033 magnetization augmentation part 34.6512720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 3.1811 2.6938 1.8664 1.0589 1.0589 1.1014 1.0167 1.0167 0.8067 0.8067 free energy = -0.658299025625E+03 energy without entropy= -0.658299025625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7146833E-04 (-0.1188222E-05) number of electron 560.0000033 magnetization augmentation part 34.6512720 magnetization free energy = -0.658299097094E+03 energy without entropy= -0.658299097094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2672 2 -38.9072 3 -38.0200 4 -37.9179 5 -37.8388 6 -37.5309 7 -38.1496 8 -38.3746 9 -41.9243 10 -42.1822 11 -43.9917 12 -44.0247 13 -44.9250 14 -44.9604 15 -44.2203 16 -44.3755 17 -97.4104 18 -97.5370 19 -98.7230 20 -98.6195 21 -98.9767 22 -98.8714 23 -97.0021 24 -97.1722 25 -97.6969 26 -96.7190 27 -95.7389 28 -96.1493 29 -96.2160 30 -95.7077 31 -96.7167 32 -96.3703 33 -78.6649 34 -77.8414 35 -76.8747 36 -77.7333 37 -77.5911 38 -76.7333 39 -76.5838 40 -77.0277 41 -78.8613 42 -78.6911 43 -77.8440 44 -78.6591 45 -77.1201 46 -77.2243 47 -78.2387 48 -78.0979 49 -80.4469 50 -80.0020 51 -78.2408 52 -78.5172 53 -75.4448 54 -78.2590 55 -79.8887 56 -76.8177 57 -78.4241 58 -78.7513 59 -79.2678 60 -76.5109 61 -77.4442 62 -78.8219 63 -77.9127 64 -77.9462 65 -78.7590 66 -79.1279 67 -78.9564 68 -76.2707 69 -76.6889 70 -77.3732 71 -76.5036 72 -78.6799 73 -78.5501 74 -76.5345 75 -76.6425 76 -76.0601 77 -75.8378 78 -78.0472 79 -77.7112 80 -79.2179 81 -76.4670 82 -75.8712 83 -78.9217 84 -77.9475 85 -77.6665 86 -77.2004 87 -43.4753 88 -44.2254 89 -42.3260 90 -44.0594 91 -41.4034 92 -41.7628 93 -41.7350 94 -42.0476 95 -39.5331 96 -41.4648 97 -39.2640 98 -41.0039 99 -43.2444 100 -40.8866 101 -42.9891 102 -40.8246 103 -42.0985 104 -42.2569 105 -41.7077 106 -42.4634 107 -42.6967 108 -42.5659 109 -39.9723 110 -40.3063 111 -39.5433 112 -40.2253 113 -41.2058 114 -40.7067 115 -41.3695 116 -40.9948 117 -42.3242 118 -40.3061 119 -42.4606 120 -40.5628 121 -40.1168 122 -42.4554 123 -39.5501 124 -41.5340 125 -41.2735 126 -41.1941 127 -41.2878 128 -40.7038 129 -40.7543 130 -41.0394 E-fermi : -1.9580 XC(G=0): -4.1572 alpha+bet : -3.3226 Fermi energy: -1.9580476914 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9820 2.00000 2 -31.6429 2.00000 3 -31.1097 2.00000 4 -30.8840 2.00000 5 -30.7500 2.00000 6 -30.6431 2.00000 7 -30.5547 2.00000 8 -30.2605 2.00000 9 -27.2458 2.00000 10 -27.1920 2.00000 11 -26.9897 2.00000 12 -26.9357 2.00000 13 -25.7170 2.00000 14 -25.6314 2.00000 15 -25.3610 2.00000 16 -25.1708 2.00000 17 -25.0083 2.00000 18 -24.6166 2.00000 19 -24.4773 2.00000 20 -23.9108 2.00000 21 -23.7012 2.00000 22 -23.5170 2.00000 23 -23.4152 2.00000 24 -23.4082 2.00000 25 -23.2623 2.00000 26 -23.1784 2.00000 27 -23.1437 2.00000 28 -23.1188 2.00000 29 -23.1012 2.00000 30 -23.0665 2.00000 31 -22.9493 2.00000 32 -22.9284 2.00000 33 -22.8666 2.00000 34 -22.8629 2.00000 35 -22.8539 2.00000 36 -22.8528 2.00000 37 -22.8245 2.00000 38 -22.7638 2.00000 39 -22.6853 2.00000 40 -22.6357 2.00000 41 -22.5731 2.00000 42 -22.3700 2.00000 43 -22.2560 2.00000 44 -21.8786 2.00000 45 -21.7993 2.00000 46 -21.7479 2.00000 47 -21.6653 2.00000 48 -21.5093 2.00000 49 -21.4776 2.00000 50 -21.4667 2.00000 51 -21.4468 2.00000 52 -21.3548 2.00000 53 -21.3170 2.00000 54 -21.2435 2.00000 55 -21.1504 2.00000 56 -21.0844 2.00000 57 -21.0698 2.00000 58 -20.9502 2.00000 59 -20.7636 2.00000 60 -20.5664 2.00000 61 -20.5064 2.00000 62 -20.1612 2.00000 63 -17.3227 2.00000 64 -16.4199 2.00000 65 -16.3217 2.00000 66 -16.0948 2.00000 67 -15.8856 2.00000 68 -15.8058 2.00000 69 -15.4976 2.00000 70 -15.4531 2.00000 71 -15.4292 2.00000 72 -15.4184 2.00000 73 -15.2890 2.00000 74 -15.1609 2.00000 75 -15.1363 2.00000 76 -15.0842 2.00000 77 -14.6856 2.00000 78 -14.6461 2.00000 79 -14.5662 2.00000 80 -14.4418 2.00000 81 -14.4217 2.00000 82 -14.3737 2.00000 83 -14.3308 2.00000 84 -14.2529 2.00000 85 -14.2165 2.00000 86 -14.2105 2.00000 87 -14.1519 2.00000 88 -14.1163 2.00000 89 -14.0690 2.00000 90 -14.0457 2.00000 91 -14.0207 2.00000 92 -13.7791 2.00000 93 -13.7755 2.00000 94 -13.7325 2.00000 95 -13.4602 2.00000 96 -13.2330 2.00000 97 -13.2160 2.00000 98 -13.0731 2.00000 99 -12.9725 2.00000 100 -12.7006 2.00000 101 -12.3657 2.00000 102 -11.9646 2.00000 103 -11.8050 2.00000 104 -11.7913 2.00000 105 -11.7658 2.00000 106 -11.7572 2.00000 107 -11.4195 2.00000 108 -11.2685 2.00000 109 -11.2290 2.00000 110 -11.1464 2.00000 111 -11.0604 2.00000 112 -11.0235 2.00000 113 -10.9495 2.00000 114 -10.9408 2.00000 115 -10.8219 2.00000 116 -10.6970 2.00000 117 -10.6691 2.00000 118 -10.5602 2.00000 119 -10.4848 2.00000 120 -10.4248 2.00000 121 -10.3748 2.00000 122 -10.2659 2.00000 123 -10.2611 2.00000 124 -10.1328 2.00000 125 -10.0538 2.00000 126 -10.0065 2.00000 127 -9.9765 2.00000 128 -9.8755 2.00000 129 -9.8109 2.00000 130 -9.7940 2.00000 131 -9.6862 2.00000 132 -9.6374 2.00000 133 -9.5416 2.00000 134 -9.4050 2.00000 135 -9.3016 2.00000 136 -9.2122 2.00000 137 -9.1406 2.00000 138 -9.0182 2.00000 139 -9.0040 2.00000 140 -8.9260 2.00000 141 -8.8990 2.00000 142 -8.8301 2.00000 143 -8.7903 2.00000 144 -8.6650 2.00000 145 -8.6405 2.00000 146 -8.6168 2.00000 147 -8.5624 2.00000 148 -8.5134 2.00000 149 -8.4834 2.00000 150 -8.4571 2.00000 151 -8.3125 2.00000 152 -8.2414 2.00000 153 -8.1712 2.00000 154 -8.0922 2.00000 155 -8.0644 2.00000 156 -8.0297 2.00000 157 -7.9892 2.00000 158 -7.9116 2.00000 159 -7.8778 2.00000 160 -7.8147 2.00000 161 -7.8061 2.00000 162 -7.7352 2.00000 163 -7.7158 2.00000 164 -7.6821 2.00000 165 -7.6526 2.00000 166 -7.5694 2.00000 167 -7.5008 2.00000 168 -7.4150 2.00000 169 -7.3338 2.00000 170 -7.2612 2.00000 171 -7.1478 2.00000 172 -7.1423 2.00000 173 -7.1189 2.00000 174 -7.0813 2.00000 175 -6.9511 2.00000 176 -6.9343 2.00000 177 -6.8685 2.00000 178 -6.8529 2.00000 179 -6.8151 2.00000 180 -6.7238 2.00000 181 -6.6958 2.00000 182 -6.5953 2.00000 183 -6.5920 2.00000 184 -6.5105 2.00000 185 -6.4499 2.00000 186 -6.4229 2.00000 187 -6.3814 2.00000 188 -6.3801 2.00000 189 -6.3164 2.00000 190 -6.2837 2.00000 191 -6.1997 2.00000 192 -6.1419 2.00000 193 -6.0924 2.00000 194 -6.0068 2.00000 195 -5.8813 2.00000 196 -5.7954 2.00000 197 -5.7879 2.00000 198 -5.7616 2.00000 199 -5.7054 2.00000 200 -5.6543 2.00000 201 -5.6419 2.00000 202 -5.6152 2.00000 203 -5.5957 2.00000 204 -5.5336 2.00000 205 -5.5240 2.00000 206 -5.5077 2.00000 207 -5.5009 2.00000 208 -5.4685 2.00000 209 -5.4153 2.00000 210 -5.3833 2.00000 211 -5.3581 2.00000 212 -5.3042 2.00000 213 -5.2769 2.00000 214 -5.2454 2.00000 215 -5.2160 2.00000 216 -5.1951 2.00000 217 -5.1664 2.00000 218 -5.1112 2.00000 219 -5.0883 2.00000 220 -5.0727 2.00000 221 -5.0561 2.00000 222 -5.0408 2.00000 223 -5.0176 2.00000 224 -4.9935 2.00000 225 -4.9849 2.00000 226 -4.8738 2.00000 227 -4.8448 2.00000 228 -4.8439 2.00000 229 -4.8267 2.00000 230 -4.8160 2.00000 231 -4.7581 2.00000 232 -4.7381 2.00000 233 -4.7201 2.00000 234 -4.6858 2.00000 235 -4.6596 2.00000 236 -4.6462 2.00000 237 -4.6068 2.00000 238 -4.5420 2.00000 239 -4.5334 2.00000 240 -4.5212 2.00000 241 -4.5179 2.00000 242 -4.4910 2.00000 243 -4.4597 2.00000 244 -4.4299 2.00000 245 -4.4003 2.00000 246 -4.3608 2.00000 247 -4.2914 2.00000 248 -4.2290 2.00000 249 -4.0871 2.00000 250 -4.0741 2.00000 251 -4.0462 2.00000 252 -4.0301 2.00000 253 -3.9644 2.00000 254 -3.9210 2.00000 255 -3.8206 2.00000 256 -3.7858 2.00000 257 -3.7488 2.00000 258 -3.7229 2.00000 259 -3.6649 2.00000 260 -3.6195 2.00000 261 -3.5367 2.00000 262 -3.4941 2.00000 263 -3.4251 2.00000 264 -3.4007 2.00000 265 -3.3816 2.00000 266 -3.3701 2.00000 267 -3.3347 2.00000 268 -3.3196 2.00000 269 -3.2955 2.00000 270 -3.2833 2.00000 271 -3.1855 2.00000 272 -3.1714 2.00000 273 -3.1276 2.00000 274 -3.0798 2.00000 275 -2.9495 2.00000 276 -2.8125 2.00000 277 -2.6107 2.00000 278 -2.5427 2.00000 279 -2.5167 2.00000 280 -2.2668 2.00000 281 -0.6938 0.00000 282 -0.5731 0.00000 283 0.1187 0.00000 284 0.1983 0.00000 285 0.3311 0.00000 286 0.4092 0.00000 287 1.2361 0.00000 288 1.4979 0.00000 289 1.7717 0.00000 290 2.1088 0.00000 291 2.2788 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----------------------------------------------------------------------------------------------- 0.167E+02 0.372E+00 -.897E+01 -.512E-12 0.279E-12 -.280E-11 -.167E+02 -.328E+00 0.895E+01 0.230E-02 0.106E-02 0.259E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29113 8.05508 3.93343 -0.119947 0.048083 0.072032 4.76407 8.01591 6.09562 0.110240 -0.075028 0.004008 5.62802 13.08668 5.98939 0.011961 0.142645 -0.120524 5.63718 2.99690 6.10055 0.013653 -0.129010 0.040473 0.00212 -0.02887 6.17936 0.056480 -0.009633 0.096057 3.74687 0.01208 3.71321 -0.042995 -0.005670 -0.044545 2.85819 4.79340 3.83071 -0.078148 0.030958 0.045793 2.86443 11.23098 3.94221 -0.022686 -0.007072 0.233486 8.98126 12.13351 5.04660 0.066837 -0.237606 -0.509585 8.98124 3.93544 5.02147 -0.007821 0.089329 -0.196589 2.37704 12.15599 0.59576 -0.165549 0.532048 0.103758 1.27583 3.89189 9.32428 0.111592 -0.513167 -0.250556 0.14663 8.01162 0.57810 -0.099478 0.166757 0.154125 3.50053 8.04646 9.39106 -0.096352 -0.121899 -0.162221 7.02568 3.97664 0.57512 -0.028311 -0.082895 0.239355 6.12838 12.08829 9.45126 0.007405 0.440397 -0.365625 8.53599 13.29976 8.02544 0.793079 0.794664 -0.447845 8.43939 2.74160 8.05654 -0.203878 -0.538720 -0.558022 3.67711 10.80878 8.02484 -1.193440 -0.401854 1.098137 3.75892 5.22609 8.03019 -0.347077 0.671238 0.228176 -0.03283 5.25351 1.90914 1.227395 0.234230 -1.175262 9.51259 10.81820 1.91830 -0.050390 0.394088 -0.893527 4.60659 2.76722 1.98675 -0.371864 -1.004909 0.297507 4.71503 13.28857 1.97410 0.580716 0.684017 0.400410 1.53282 8.01993 5.87943 0.108509 0.029876 -0.009009 7.71482 8.08920 7.13810 0.063425 0.055655 -0.066452 2.77660 14.22616 6.22979 0.040071 -0.009035 -0.008209 2.73821 1.88350 6.39748 -0.022910 0.088013 -0.079453 6.96053 0.00994 4.21029 -0.003549 -0.015133 0.005454 0.68837 -0.06661 2.89400 -0.030213 0.037767 0.119241 5.64104 6.26153 3.55564 -0.006517 -0.042086 0.049936 5.59120 9.74453 3.71291 -0.071428 0.012505 0.053911 4.40500 11.96528 8.65008 -0.119559 -0.117488 -0.300048 4.45546 4.10787 8.60026 -0.192490 -0.336580 -0.139272 9.19186 12.06293 8.51759 -0.806563 0.312658 -0.195286 9.16215 4.02555 8.54124 0.164333 -0.000028 0.088134 7.05340 13.29439 8.37991 -0.228469 -0.423842 0.290173 7.04290 2.84334 8.44550 0.670761 -0.183680 -0.440810 9.11415 14.55779 8.54550 -0.277111 -1.043452 -0.532562 9.16922 1.54820 8.58266 -0.359829 0.595795 0.039656 4.37824 9.54286 8.68780 0.073484 0.161750 0.147740 4.33145 6.52919 8.66590 -0.207331 -0.083380 -0.311574 2.25616 10.79135 8.42075 1.369408 -0.069225 -0.464214 2.27311 5.26632 8.47494 0.442622 -0.081580 -0.027938 8.50112 13.34678 6.49184 0.246550 0.321588 1.096458 8.62457 2.70034 6.53266 -0.343905 0.050509 0.974750 3.95208 10.66555 6.60367 0.119024 0.442615 -0.309323 3.79995 5.38776 6.57317 0.255143 -0.079256 0.276652 1.61285 7.98828 9.02648 -0.165398 -0.038015 0.332639 2.01856 8.07917 0.69777 0.594191 0.017399 0.036820 7.54378 10.76974 5.66957 0.011899 -0.015907 -0.007543 7.54247 5.29942 5.67048 -0.085233 0.020868 -0.038616 2.08315 13.99036 9.32370 0.238678 0.052882 0.219692 1.98449 2.05968 9.27138 -0.300972 0.487953 0.321388 6.82622 10.23967 9.42577 0.116856 0.369243 0.143959 6.93163 6.00174 9.48604 0.178089 0.192195 -0.076638 0.84601 11.04812 6.00792 0.017225 -0.036200 0.039549 0.82474 5.03748 5.98242 0.018646 0.080346 -0.084618 2.85264 8.02527 3.08273 0.099225 -0.022123 0.037510 3.98917 3.98129 1.41627 0.625135 -0.054922 0.120525 4.03801 12.00744 1.41278 0.019738 -0.175557 0.106509 8.80535 4.11372 1.31646 0.039138 0.107717 0.203552 8.78416 11.95020 1.38320 0.554173 -0.246007 0.435674 1.36520 5.27195 1.45910 -1.382378 0.167548 0.656930 1.35373 10.77941 1.39517 -0.443884 -0.083334 0.276527 8.85411 6.53645 1.31950 0.003382 -0.007037 0.008479 8.90299 9.52314 1.33885 0.274288 -0.187043 0.291460 4.08103 1.51002 1.38923 0.289075 1.036661 0.737588 4.00800 14.46323 1.35827 0.135393 -0.660575 0.036564 6.14552 2.79603 1.68178 -0.266208 0.225280 0.047416 6.14491 13.20264 1.62866 -0.831781 0.076312 0.404517 9.38053 5.38868 3.36277 -0.042710 -0.346468 0.223132 9.55214 10.66157 3.38422 -0.140082 -0.069632 -0.030241 4.54814 2.75728 3.49901 -0.175227 -0.114490 -0.961634 4.46054 13.30379 3.45964 0.238667 -0.163929 -0.807341 6.76024 0.08749 0.85005 0.239295 0.109888 -0.245545 6.44096 -0.10994 9.36164 -0.069751 -0.198212 0.239819 0.88383 2.75113 4.24753 -0.025652 0.081892 -0.083276 0.88238 13.28723 4.24089 -0.032150 -0.093897 -0.088649 6.43137 5.86445 0.67246 0.101045 -0.309254 -0.316688 6.30826 9.96571 0.63869 -0.114788 -0.109171 0.104967 1.47351 2.15910 0.51460 -0.416175 0.044541 0.006086 1.55249 13.94398 0.56635 0.195320 -0.669656 -0.183859 7.60120 2.98210 3.90237 -0.084296 0.017543 -0.007320 7.58032 13.05127 3.87990 0.037361 -0.182993 0.092680 5.49619 0.00514 6.78419 -0.065269 0.052437 -0.047799 1.58930 8.02459 8.03202 -0.643457 -0.002274 -0.350997 0.70846 8.09961 9.36908 0.118112 0.109051 -0.242388 2.29457 8.03385 1.70660 0.359934 0.066045 -0.136033 2.82938 7.94657 0.18207 -0.097389 -0.134110 0.030414 6.84510 10.48019 5.00799 -0.022931 0.018420 -0.033913 6.86107 5.58039 4.99350 0.040651 0.016131 -0.013683 7.70294 9.97073 6.23706 0.032731 0.021953 -0.008397 7.68199 6.07523 6.26692 0.003183 0.004256 -0.005048 2.46466 13.84056 8.43588 -0.019810 0.083438 0.087419 2.51473 2.07577 8.42177 0.022940 -0.478695 -0.079498 1.15473 14.24338 9.11824 0.110491 -0.021491 0.117533 1.08464 1.63076 9.01111 0.330030 -0.087126 -0.003165 7.64182 10.26613 8.87694 0.123806 -0.220976 -0.005415 7.60120 5.74883 8.82100 -0.093501 -0.136645 0.248945 6.13185 9.70526 8.95175 0.100833 -0.091507 0.003031 6.14896 6.24902 8.94961 0.192465 -0.136431 0.262387 0.90572 10.06654 5.97352 -0.021998 0.001786 -0.036323 0.92036 6.01976 5.95007 -0.007859 0.030540 -0.101043 1.11125 11.26575 6.93152 -0.048004 0.117941 0.122030 1.15214 4.81099 6.87491 0.010517 -0.050740 -0.056282 2.45581 8.02813 3.99379 -0.021895 -0.006832 -0.104176 3.83931 8.04955 3.16785 -0.144310 0.059104 -0.016622 6.71119 0.00835 1.82581 0.081654 0.020657 -0.225132 7.69536 -0.07530 0.63736 0.000883 -0.128105 0.208164 6.26837 -0.01408 8.39499 -0.041795 -0.077770 0.216319 5.58008 0.08893 9.75959 -0.132362 0.178439 0.021021 1.53325 2.45369 4.95392 0.006913 -0.042941 0.041850 1.55450 13.59351 4.93811 0.018729 -0.022842 -0.018232 0.71729 1.94306 3.69475 -0.012125 -0.093440 -0.021729 0.69741 14.12341 3.72648 -0.052296 0.045188 -0.039446 5.85496 5.83482 1.48626 -0.192022 0.325592 0.130420 5.88684 10.32867 1.45225 0.047349 -0.081583 -0.437751 7.26761 6.33479 0.97541 -0.274840 -0.053519 -0.016530 7.24506 9.86360 0.91828 -0.462372 0.100912 -0.190295 0.79135 2.11910 1.21316 0.320847 -0.168196 -0.198926 0.75193 13.99331 1.13225 0.175175 0.521194 0.018397 2.28856 1.77758 0.91298 -0.029282 0.084130 -0.088487 2.34396 14.43758 0.97329 -0.241924 0.212459 0.089017 7.47733 2.00237 4.02097 0.090913 -0.117954 0.065285 7.49004 14.02762 3.99999 0.045151 0.165491 -0.031350 7.10078 3.14113 3.05705 -0.082485 -0.110883 0.152067 7.14648 12.89395 2.99491 -0.024305 0.038176 -0.120406 5.88834 0.00102 5.86992 -0.001098 0.011824 0.046744 4.52048 -0.01896 6.70381 0.015012 -0.049907 0.029040 ----------------------------------------------------------------------------------- total drift: 0.038452 0.044512 -0.000787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.0194352027 eV energy without entropy= -668.0194352027 energy(sigma->0) = -668.01943520 d Force = 0.1131107E+00[ 0.388E-02, 0.222E+00] d Energy = 0.1129605E+00 0.150E-03 d Force = 0.4476922E+01[ 0.500E+01, 0.396E+01] d Ewald = 0.4478598E+01-0.168E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2133730E+00 (-0.1131668E+02) number of electron 560.0000022 magnetization augmentation part 34.7254847 magnetization free energy = -0.658512398651E+03 energy without entropy= -0.658512398651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2330576E+00 (-0.2634515E+00) number of electron 560.0000022 magnetization augmentation part 34.7069287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 1.0608 free energy = -0.658745456220E+03 energy without entropy= -0.658745456220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1805264E-01 (-0.7990425E-02) number of electron 560.0000022 magnetization augmentation part 34.7039910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0507 1.7168 free energy = -0.658727403579E+03 energy without entropy= -0.658727403579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4492253E-02 (-0.3575288E-02) number of electron 560.0000022 magnetization augmentation part 34.7132161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.0951 0.9765 0.9765 free energy = -0.658722911326E+03 energy without entropy= -0.658722911326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5542699E-04 (-0.6281585E-03) number of electron 560.0000022 magnetization augmentation part 34.7091454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.4734 1.0645 1.0645 0.8512 free energy = -0.658722966753E+03 energy without entropy= -0.658722966753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3327534E-03 (-0.2007502E-03) number of electron 560.0000022 magnetization augmentation part 34.7071893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.6096 1.1492 1.1492 0.9292 0.9292 free energy = -0.658723299507E+03 energy without entropy= -0.658723299507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2088112E-03 (-0.2622171E-04) number of electron 560.0000022 magnetization augmentation part 34.7079710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.6949 1.5592 1.2414 0.9710 0.9710 0.8331 free energy = -0.658723508318E+03 energy without entropy= -0.658723508318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2922300E-03 (-0.1651620E-04) number of electron 560.0000022 magnetization augmentation part 34.7079088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 2.7848 1.9476 0.9959 0.9959 1.1244 1.1244 0.9322 free energy = -0.658723800548E+03 energy without entropy= -0.658723800548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2380589E-03 (-0.6366434E-05) number of electron 560.0000022 magnetization augmentation part 34.7080296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.6538 2.2376 1.2328 1.2328 0.9971 0.9971 0.8832 0.8832 free energy = -0.658724038607E+03 energy without entropy= -0.658724038607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1319110E-03 (-0.2717160E-05) number of electron 560.0000022 magnetization augmentation part 34.7080898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.7540 2.3410 1.3910 1.3910 0.9606 0.9606 0.8711 0.8711 0.8176 free energy = -0.658724170518E+03 energy without entropy= -0.658724170518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1547631E-03 (-0.2274095E-05) number of electron 560.0000022 magnetization augmentation part 34.7081109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 3.2824 2.5667 1.8041 1.0085 1.0085 1.2702 1.0460 1.0460 0.8545 0.7227 free energy = -0.658724325281E+03 energy without entropy= -0.658724325281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1130491E-03 (-0.2756172E-05) number of electron 560.0000022 magnetization augmentation part 34.7081520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 3.6650 2.6738 1.5676 1.5676 1.0033 1.0033 1.0813 1.0813 0.9208 0.9208 0.6521 free energy = -0.658724438330E+03 energy without entropy= -0.658724438330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4145982E-04 (-0.1039351E-05) number of electron 560.0000022 magnetization augmentation part 34.7081520 magnetization free energy = -0.658724479790E+03 energy without entropy= -0.658724479790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2652 2 -38.8900 3 -38.0266 4 -37.9317 5 -37.8843 6 -37.5967 7 -38.1541 8 -38.3638 9 -41.9636 10 -42.1964 11 -44.0226 12 -44.0239 13 -44.9718 14 -45.0127 15 -44.2497 16 -44.3275 17 -97.4294 18 -97.5442 19 -98.6934 20 -98.5740 21 -98.9762 22 -98.8645 23 -97.0640 24 -97.2288 25 -97.6764 26 -96.7026 27 -95.7615 28 -96.1818 29 -96.2759 30 -95.7717 31 -96.7157 32 -96.3530 33 -78.6180 34 -77.7978 35 -76.9520 36 -77.7212 37 -77.5577 38 -76.7546 39 -76.6695 40 -77.1290 41 -78.9252 42 -78.7299 43 -77.9470 44 -78.5600 45 -77.1360 46 -77.2096 47 -78.0321 48 -78.0712 49 -80.4166 50 -79.9694 51 -78.2466 52 -78.5206 53 -75.4947 54 -78.3406 55 -79.8567 56 -76.7989 57 -78.4563 58 -78.7512 59 -79.2762 60 -76.5595 61 -77.4574 62 -78.7742 63 -78.0209 64 -78.1195 65 -78.6654 66 -79.1612 67 -78.9975 68 -76.3764 69 -76.7811 70 -77.4721 71 -76.5970 72 -78.5489 73 -78.5103 74 -76.5611 75 -76.7072 76 -76.1474 77 -75.8955 78 -78.0736 79 -77.7460 80 -79.2356 81 -76.5118 82 -75.9244 83 -79.0055 84 -77.9716 85 -77.7049 86 -77.2265 87 -43.4230 88 -44.2086 89 -42.3453 90 -44.0384 91 -41.4210 92 -41.7619 93 -41.7439 94 -42.0509 95 -39.5426 96 -41.5462 97 -39.3199 98 -41.1826 99 -43.2120 100 -40.8928 101 -42.9376 102 -40.8630 103 -42.1477 104 -42.3036 105 -41.7410 106 -42.4184 107 -42.7336 108 -42.5811 109 -40.0701 110 -40.3904 111 -39.5973 112 -40.2448 113 -41.2403 114 -40.7690 115 -41.4103 116 -41.0414 117 -42.3570 118 -40.4192 119 -42.5213 120 -40.6620 121 -40.1795 122 -42.5107 123 -39.6162 124 -41.6631 125 -41.2945 126 -41.2006 127 -41.3922 128 -40.7463 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----------------------------------------------------------------------------------------------- 0.207E+02 0.928E+00 -.101E+02 0.682E-12 0.534E-12 0.239E-11 -.206E+02 -.956E+00 0.101E+02 -.402E-03 0.991E-03 0.270E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28101 8.05861 3.94027 -0.101964 0.031677 0.070182 4.77304 8.01293 6.09043 0.090371 -0.054466 0.012677 5.63070 13.10126 5.98024 0.007545 0.107308 -0.089384 5.64078 2.98514 6.10510 -0.000407 -0.106576 0.036120 0.00095 -0.03196 6.19127 0.072525 0.014120 0.072554 3.75048 0.01353 3.70247 -0.057566 -0.018130 -0.016539 2.86155 4.78082 3.82541 -0.097271 0.082293 0.091845 2.86931 11.24076 3.95272 -0.030887 -0.048391 0.249763 8.98255 12.13041 5.03792 0.032605 -0.196311 -0.422495 8.98062 3.93726 5.01552 -0.021370 0.063371 -0.172043 2.37899 12.17397 0.62225 -0.156922 0.208086 0.225419 1.27450 3.87189 9.29981 0.207030 -0.163088 -0.336610 0.15796 8.01359 0.60514 -0.005934 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-0.017218 3.83496 8.05296 3.16139 -0.102162 0.067480 0.032240 6.70713 0.01021 1.81210 0.081571 0.020171 -0.190604 7.70978 -0.08593 0.64287 0.016834 -0.124916 0.189466 6.27377 -0.01800 8.41114 -0.041849 -0.091756 0.246721 5.56854 0.10156 9.76600 -0.034304 0.153800 -0.012305 1.53127 2.45301 4.95387 0.015870 -0.049636 0.051307 1.55421 13.59082 4.93352 0.076224 0.011202 0.051724 0.71707 1.94211 3.69366 -0.012267 -0.096179 -0.018105 0.69473 14.12341 3.72795 -0.053540 0.070407 -0.054675 5.84371 5.84943 1.47730 -0.212288 0.307129 0.180229 5.87933 10.33571 1.43028 -0.087970 0.001402 -0.211318 7.25834 6.33717 0.97077 -0.145673 0.007350 0.029876 7.23434 9.87216 0.90470 -0.256164 0.043199 -0.122989 0.79148 2.10922 1.21458 0.276348 -0.163782 -0.157150 0.75213 14.02277 1.12869 0.195800 0.487658 -0.023261 2.28871 1.78734 0.89531 -0.020802 0.076187 -0.054003 2.33954 14.44994 0.96758 -0.167454 0.238032 0.096132 7.47825 1.99909 4.02238 0.107039 -0.068235 0.060263 7.49121 14.02862 3.99674 0.067968 0.022657 -0.037592 7.08904 3.13237 3.06467 -0.175874 -0.052239 -0.048568 7.14159 12.89893 2.98996 -0.015396 0.023102 -0.103477 5.88637 0.00134 5.86660 -0.021203 0.014317 0.118675 4.51899 -0.02210 6.70042 -0.002271 -0.053025 0.037415 ----------------------------------------------------------------------------------- total drift: 0.026460 -0.027617 0.000403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.4251132173 eV energy without entropy= -668.4251132173 energy(sigma->0) = -668.42511322 d Force = 0.4047793E+00[ 0.268E+00, 0.542E+00] d Energy = 0.4056780E+00-0.899E-03 d Force =-0.6433702E+02[-0.637E+02,-0.650E+02] d Ewald =-0.6434909E+02 0.121E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.405678 1 .order -0.404779 -0.541871 -0.267687 (g-gl).g = 0.179E+01 g.g = 0.181E+01 gl.gl = 0.214E+01 g(Force) = 0.181E+01 g(Stress)= 0.000E+00 ortho = 0.179E-01 gamma = 0.83817 trial = 0.29623 opt step = 0.58544 (harmonic = 0.58544) maximal distance =0.05823532 next E = -668.554886 (d E = -0.53545) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5199846E-01 (-0.1079576E+02) number of electron 560.0000006 magnetization augmentation part 34.7727338 magnetization free energy = -0.658672439874E+03 energy without entropy= -0.658672439874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2219740E+00 (-0.2512616E+00) number of electron 560.0000006 magnetization augmentation part 34.7572328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.0661 free energy = -0.658894413897E+03 energy without entropy= -0.658894413897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1764782E-01 (-0.7668006E-02) number of electron 560.0000006 magnetization augmentation part 34.7539586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 1.0352 1.7959 free energy = -0.658876766081E+03 energy without entropy= -0.658876766081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4436694E-02 (-0.3556770E-02) number of electron 560.0000006 magnetization augmentation part 34.7620988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 2.1483 0.9623 0.9623 free energy = -0.658872329388E+03 energy without entropy= -0.658872329388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5298999E-04 (-0.6278758E-03) number of electron 560.0000006 magnetization augmentation part 34.7587448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.4712 1.0456 1.0456 0.8402 free energy = -0.658872382378E+03 energy without entropy= -0.658872382378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2696923E-03 (-0.1946826E-03) number of electron 560.0000006 magnetization augmentation part 34.7566058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 2.5978 1.1310 1.1310 0.9299 0.9299 free energy = -0.658872652070E+03 energy without entropy= -0.658872652070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1941633E-03 (-0.2348478E-04) number of electron 560.0000006 magnetization augmentation part 34.7573950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 2.6612 1.5667 1.2624 0.8429 0.9652 0.9652 free energy = -0.658872846233E+03 energy without entropy= -0.658872846233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2872575E-03 (-0.1785118E-04) number of electron 560.0000006 magnetization augmentation part 34.7571362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.8096 1.8624 0.9830 0.9830 1.2650 0.9811 0.9811 free energy = -0.658873133491E+03 energy without entropy= -0.658873133491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2247325E-03 (-0.6758906E-05) number of electron 560.0000006 magnetization augmentation part 34.7573726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 2.6353 2.2677 1.2313 1.2313 0.9893 0.9893 0.8706 0.8706 free energy = -0.658873358223E+03 energy without entropy= -0.658873358223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1218556E-03 (-0.2715502E-05) number of electron 560.0000006 magnetization augmentation part 34.7574250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.5293 2.5293 1.3333 1.3333 0.9378 0.9378 0.8422 0.8424 0.8424 free energy = -0.658873480079E+03 energy without entropy= -0.658873480079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1191860E-03 (-0.1587310E-05) number of electron 560.0000006 magnetization augmentation part 34.7574354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 3.2257 2.6019 1.7017 0.9992 0.9992 1.2457 1.0837 1.0837 0.8851 0.6721 free energy = -0.658873599265E+03 energy without entropy= -0.658873599265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1355398E-03 (-0.2955373E-05) number of electron 560.0000006 magnetization augmentation part 34.7574536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 3.2399 2.8021 1.5399 1.5399 0.9980 0.9980 1.0914 1.0914 0.8790 0.8790 0.6202 free energy = -0.658873734805E+03 energy without entropy= -0.658873734805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3487161E-04 (-0.1228740E-05) number of electron 560.0000006 magnetization augmentation part 34.7574536 magnetization free energy = -0.658873769676E+03 energy without entropy= -0.658873769676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2623 2 -38.8724 3 -38.0334 4 -37.9440 5 -37.9280 6 -37.6608 7 -38.1575 8 -38.3533 9 -42.0006 10 -42.2088 11 -44.0564 12 -44.0272 13 -45.0211 14 -45.0670 15 -44.2802 16 -44.2820 17 -97.4465 18 -97.5505 19 -98.6670 20 -98.5282 21 -98.9769 22 -98.8572 23 -97.1249 24 -97.2838 25 -97.6558 26 -96.6861 27 -95.7831 28 -96.2127 29 -96.3334 30 -95.8332 31 -96.7139 32 -96.3356 33 -78.5705 34 -77.7517 35 -77.0284 36 -77.7070 37 -77.5254 38 -76.7740 39 -76.7535 40 -77.2313 41 -78.9860 42 -78.7665 43 -78.0530 44 -78.4618 45 -77.1497 46 -77.1942 47 -77.8334 48 -78.0446 49 -80.3834 50 -79.9354 51 -78.2519 52 -78.5226 53 -75.5422 54 -78.4193 55 -79.8237 56 -76.7782 57 -78.4875 58 -78.7505 59 -79.2827 60 -76.6089 61 -77.4678 62 -78.7273 63 -78.1256 64 -78.2946 65 -78.5715 66 -79.1901 67 -79.0368 68 -76.4789 69 -76.8725 70 -77.5702 71 -76.6875 72 -78.4205 73 -78.4704 74 -76.5855 75 -76.7708 76 -76.2311 77 -75.9500 78 -78.0980 79 -77.7794 80 -79.2499 81 -76.5513 82 -75.9745 83 -79.0839 84 -77.9943 85 -77.7407 86 -77.2514 87 -43.3683 88 -44.1868 89 -42.3662 90 -44.0090 91 -41.4375 92 -41.7598 93 -41.7518 94 -42.0527 95 -39.5490 96 -41.6202 97 -39.3698 98 -41.3591 99 -43.1774 100 -40.8765 101 -42.8855 102 -40.8857 103 -42.1958 104 -42.3497 105 -41.7717 106 -42.3747 107 -42.7689 108 -42.5947 109 -40.1586 110 -40.4619 111 -39.6444 112 -40.2516 113 -41.2729 114 -40.8299 115 -41.4489 116 -41.0861 117 -42.3827 118 -40.5105 119 -42.5786 120 -40.7428 121 -40.2369 122 -42.5548 123 -39.6748 124 -41.7880 125 -41.3141 126 -41.2067 127 -41.4950 128 -40.7859 129 -40.7857 130 -41.1049 E-fermi : -2.0695 XC(G=0): -4.1522 alpha+bet : -3.3226 Fermi energy: -2.0694865963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9771 2.00000 2 -31.6086 2.00000 3 -31.0897 2.00000 4 -30.8945 2.00000 5 -30.7637 2.00000 6 -30.6696 2.00000 7 -30.6444 2.00000 8 -30.3905 2.00000 9 -27.3718 2.00000 10 -27.3555 2.00000 11 -27.0282 2.00000 12 -27.0144 2.00000 13 -25.9816 2.00000 14 -25.9665 2.00000 15 -25.6483 2.00000 16 -25.4904 2.00000 17 -24.9549 2.00000 18 -24.6144 2.00000 19 -24.3860 2.00000 20 -24.0008 2.00000 21 -23.7235 2.00000 22 -23.6135 2.00000 23 -23.5067 2.00000 24 -23.3880 2.00000 25 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 106075.79089104544.85546************ 108.11289 56.44765 614.26640 Hartree115253.74492114505.67477************ 62.10486 65.57732 454.70281 E(xc) -2505.92653 -2510.47685 -2504.68765 -0.43260 0.82980 1.64797 Local ************************215663.30831 -186.06825 -93.76829 -1049.80272 n-local -664.40967 -671.01264 -682.40498 -1.11214 -5.98147 -3.89119 augment 152.50897 167.77634 154.01180 1.04813 -1.81108 -0.32537 Kinetic 10161.37089 10383.37236 10169.02899 15.91199 -25.98864 -15.41657 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69360 -10.81106 -8.06190 0.04738 -0.00493 0.45663 ------------------------------------------------------------------------------------- Total 13.33287 10.76093 1.57137 -0.38774 -4.69963 1.63796 in kB 6.02457 4.86242 0.71004 -0.17521 -2.12357 0.74013 external pressure = 3.87 kB Pullay stress = 0.00 kB VOLUME and 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2.09959 1.21597 0.240556 -0.160235 -0.120488 0.75232 14.05154 1.12521 0.234612 0.447592 -0.076068 2.28886 1.79687 0.87806 -0.031915 0.075076 -0.027848 2.33524 14.46201 0.96200 -0.097971 0.261687 0.099706 7.47914 1.99589 4.02376 0.123194 -0.019828 0.055686 7.49235 14.02960 3.99357 0.089573 -0.114097 -0.042450 7.07759 3.12383 3.07212 -0.273780 0.001830 -0.239406 7.13680 12.90379 2.98513 -0.004939 0.008074 -0.083622 5.88445 0.00166 5.86336 -0.040304 0.016370 0.189255 4.51754 -0.02518 6.69711 -0.018134 -0.056823 0.046744 ----------------------------------------------------------------------------------- total drift: -0.013350 -0.010985 -0.149530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.5547412485 eV energy without entropy= -668.5547412485 energy(sigma->0) = -668.55474125 d Force = 0.1301029E+00[-0.114E-02, 0.261E+00] d Energy = 0.1296280E+00 0.475E-03 d Force =-0.6145678E+02[-0.608E+02,-0.622E+02] d Ewald =-0.6146721E+02 0.104E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5759902E-01 (-0.1427503E+02) number of electron 559.9999959 magnetization augmentation part 34.7883427 magnetization free energy = -0.658931333820E+03 energy without entropy= -0.658931333820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3117496E+00 (-0.3527928E+00) number of electron 559.9999958 magnetization augmentation part 34.7931269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 1.1309 free energy = -0.659243083392E+03 energy without entropy= -0.659243083392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2873038E-01 (-0.1051837E-01) number of electron 559.9999958 magnetization augmentation part 34.7771065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 1.0530 1.7929 free energy = -0.659214353010E+03 energy without entropy= -0.659214353010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7167548E-02 (-0.3988700E-02) number of electron 559.9999958 magnetization augmentation part 34.7796017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.1553 1.0419 1.0419 free energy = -0.659207185463E+03 energy without entropy= -0.659207185463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6678988E-04 (-0.8091057E-03) number of electron 559.9999958 magnetization augmentation part 34.7779337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.3845 1.1302 1.1302 0.8011 free energy = -0.659207252252E+03 energy without entropy= -0.659207252252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2913981E-03 (-0.1374449E-03) number of electron 559.9999958 magnetization augmentation part 34.7770892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 2.5206 1.2192 1.2192 0.9537 0.9537 free energy = -0.659207543650E+03 energy without entropy= -0.659207543650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3835649E-03 (-0.2866283E-04) number of electron 559.9999958 magnetization augmentation part 34.7772794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 2.6182 1.9471 1.1046 0.9066 1.0010 1.0010 free energy = -0.659207927215E+03 energy without entropy= -0.659207927215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5592650E-03 (-0.2872264E-04) number of electron 559.9999958 magnetization augmentation part 34.7773077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.8109 1.9274 1.3323 0.9660 0.9521 0.9989 0.9989 free energy = -0.659208486480E+03 energy without entropy= -0.659208486480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4082758E-03 (-0.1266491E-04) number of electron 559.9999958 magnetization augmentation part 34.7770810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.7842 2.2834 1.2708 1.2708 1.0359 1.0359 0.9337 0.9337 free energy = -0.659208894756E+03 energy without entropy= -0.659208894756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3325350E-03 (-0.6493198E-05) number of electron 559.9999958 magnetization augmentation part 34.7771176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 3.3923 2.4306 1.4421 1.4421 1.0176 1.0176 0.8702 0.9752 0.9752 free energy = -0.659209227291E+03 energy without entropy= -0.659209227291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3152009E-03 (-0.5936678E-05) number of electron 559.9999958 magnetization augmentation part 34.7770874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 3.9887 2.5528 1.8088 1.3082 1.0451 1.0451 1.0222 1.0222 0.8917 0.8917 free energy = -0.659209542492E+03 energy without entropy= -0.659209542492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1482964E-03 (-0.4339520E-05) number of electron 559.9999958 magnetization augmentation part 34.7770094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 4.6222 2.5319 1.6469 1.6469 1.0238 1.0238 1.0717 1.0717 0.8877 0.8877 0.5267 free energy = -0.659209690789E+03 energy without entropy= -0.659209690789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5559605E-04 (-0.1240163E-05) number of electron 559.9999958 magnetization augmentation part 34.7770094 magnetization free energy = -0.659209746385E+03 energy without entropy= -0.659209746385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3380 2 -38.9274 3 -38.1568 4 -38.0299 5 -38.0501 6 -37.8416 7 -38.2072 8 -38.4778 9 -42.1113 10 -42.3770 11 -44.1666 12 -44.0469 13 -45.0517 14 -45.0418 15 -44.3043 16 -44.1943 17 -97.4571 18 -97.5951 19 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0.00000 326 4.1421 0.00000 327 4.1588 0.00000 328 4.2000 0.00000 329 4.2302 0.00000 330 4.2580 0.00000 331 4.2732 0.00000 332 4.3067 0.00000 333 4.3327 0.00000 334 4.3488 0.00000 335 4.3722 0.00000 336 4.3830 0.00000 337 4.4254 0.00000 338 4.4465 0.00000 339 4.4710 0.00000 340 4.4796 0.00000 341 4.5001 0.00000 342 4.5190 0.00000 343 4.5782 0.00000 344 4.6122 0.00000 345 4.6199 0.00000 346 4.6569 0.00000 347 4.7043 0.00000 348 4.7217 0.00000 349 4.7276 0.00000 350 4.7640 0.00000 351 4.7697 0.00000 352 4.7946 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0530 2.00000 2 -31.6639 2.00000 3 -31.2145 2.00000 4 -30.9454 2.00000 5 -30.8873 2.00000 6 -30.7669 2.00000 7 -30.7559 2.00000 8 -30.5714 2.00000 9 -27.4129 2.00000 10 -27.3945 2.00000 11 -27.0352 2.00000 12 -27.0063 2.00000 13 -26.0951 2.00000 14 -26.0785 2.00000 15 -25.8924 2.00000 16 -25.7388 2.00000 17 -24.8836 2.00000 18 -24.6040 2.00000 19 -24.2666 2.00000 20 -23.9477 2.00000 21 -23.8043 2.00000 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0.56627 -0.075058 -0.071367 0.073673 7.59915 2.97138 3.89761 -0.011612 -0.063318 0.286041 7.57936 13.04580 3.86654 -0.061575 0.150172 0.037483 5.49000 0.01283 6.77754 -0.040344 0.062802 -0.011737 1.49637 8.02141 8.00796 -0.424344 -0.053831 0.063492 0.66653 8.13175 9.35636 -0.111938 0.134477 0.029713 2.38071 8.04288 1.70074 0.286883 0.061414 0.027124 2.86862 7.90865 0.16000 0.155166 -0.202213 -0.150178 6.84229 10.48064 5.00745 -0.037759 0.015520 -0.032506 6.86522 5.58743 4.98429 -0.014105 0.033011 -0.040871 7.71016 9.97436 6.23149 0.028638 0.001782 0.035659 7.68103 6.07265 6.26816 -0.000540 -0.004610 -0.013824 2.47066 13.84919 8.45839 0.018679 0.076102 0.145172 2.52545 1.97337 8.43347 -0.013722 -0.238042 0.172090 1.17675 14.22923 9.17799 0.271307 -0.051427 0.137258 1.10992 1.58874 9.02456 -0.091903 -0.206006 0.061895 7.66855 10.25224 8.90339 0.013133 -0.138938 0.061170 7.60316 5.70181 8.86032 0.070557 -0.189354 0.155615 6.15166 9.69553 8.97130 0.294090 0.151070 0.178955 6.16054 6.21815 8.98639 0.107503 -0.059517 0.207191 0.90173 10.07721 5.98048 0.014353 0.013696 -0.005373 0.92198 6.02350 5.94251 0.000011 0.050433 -0.107874 1.07835 11.28308 6.93963 -0.037242 0.093058 0.111407 1.13854 4.80436 6.85408 0.033984 -0.011550 -0.052606 2.43947 8.02773 3.97205 -0.008392 -0.001234 0.052015 3.82509 8.06114 3.14959 0.131035 0.084817 0.139557 6.70020 0.01434 1.78125 0.070013 0.045222 -0.264380 7.73914 -0.10948 0.65705 0.130414 -0.138935 0.103123 6.28412 -0.02779 8.44889 -0.030682 -0.114255 0.271002 5.54655 0.12917 9.77821 0.004475 0.134256 0.015314 1.52762 2.45068 4.95477 -0.029344 -0.020058 -0.000984 1.55582 13.58608 4.92620 0.027154 -0.006312 0.031522 0.71642 1.93854 3.69120 -0.012153 -0.057599 0.006356 0.68837 14.12498 3.72981 -0.049687 0.023943 -0.047618 5.81707 5.88398 1.46266 -0.036288 0.181140 -0.099444 5.86057 10.35134 1.38484 -0.217509 0.018480 -0.145946 7.23920 6.34322 0.96258 -0.115797 -0.016476 -0.051480 7.21092 9.88955 0.87566 -0.125185 -0.034476 -0.126440 0.79573 2.08645 1.21547 -0.009639 -0.162499 0.127851 0.75642 14.09024 1.12017 0.104376 0.341073 -0.089641 2.28850 1.80848 0.85883 -0.240329 0.162101 -0.123141 2.32893 14.47947 0.95759 -0.216526 0.066669 -0.081893 7.48216 1.99208 4.02619 0.137079 -0.111503 0.075860 7.49507 14.02878 3.98942 0.102115 -0.084882 -0.027732 7.06060 3.11457 3.07625 -0.109270 -0.058285 -0.002737 7.13152 12.90920 2.97849 0.090061 0.002561 0.043986 5.88169 0.00228 5.86297 -0.003423 0.016159 0.080611 4.51566 -0.02946 6.69429 -0.011742 -0.060867 0.045932 ----------------------------------------------------------------------------------- total drift: -0.073507 0.018686 -0.081643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.8808075167 eV energy without entropy= -668.8808075167 energy(sigma->0) = -668.88080752 d Force = 0.3238052E+00[ 0.731E-01, 0.574E+00] d Energy = 0.3260663E+00-0.226E-02 d Force =-0.1223753E+02[-0.113E+02,-0.132E+02] d Ewald =-0.1223478E+02-0.276E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.326066 1 .order -0.323805 -0.574481 -0.073130 (g-gl).g = 0.166E+01 g.g = 0.168E+01 gl.gl = 0.181E+01 g(Force) = 0.168E+01 g(Stress)= 0.000E+00 ortho =-0.393E-02 gamma = 0.91529 trial = 0.34357 opt step = 0.39218 (harmonic = 0.39368) maximal distance =0.04417512 next E = -668.885988 (d E = -0.33125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1405518E-02 (-0.2861058E+00) number of electron 559.9999957 magnetization augmentation part 34.7793032 magnetization free energy = -0.659211096306E+03 energy without entropy= -0.659211096306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6022139E-02 (-0.6975423E-02) number of electron 559.9999957 magnetization augmentation part 34.7781689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 1.0780 free energy = -0.659217118446E+03 energy without entropy= -0.659217118446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5835280E-03 (-0.1970774E-03) number of electron 559.9999957 magnetization augmentation part 34.7788017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 1.0758 1.9179 free energy = -0.659216534918E+03 energy without entropy= -0.659216534918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1958808E-03 (-0.9568295E-04) number of electron 559.9999957 magnetization augmentation part 34.7793802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.3254 1.0473 1.0473 free energy = -0.659216339037E+03 energy without entropy= -0.659216339037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3470006E-05 (-0.2052810E-04) number of electron 559.9999957 magnetization augmentation part 34.7793802 magnetization free energy = -0.659216342507E+03 energy without entropy= -0.659216342507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3461 2 -38.9339 3 -38.1702 4 -38.0381 5 -38.0626 6 -37.8602 7 -38.2115 8 -38.4908 9 -42.1237 10 -42.3960 11 -44.1780 12 -44.0491 13 -45.0562 14 -45.0403 15 -44.3064 16 -44.1846 17 -97.4580 18 -97.5986 19 -98.6336 20 -98.5459 21 -99.0056 22 -98.9198 23 -97.2193 24 -97.4216 25 -97.7614 26 -96.7146 27 -95.9041 28 -96.3440 29 -96.4767 30 -95.9984 31 -96.7865 32 -96.4096 33 -78.4699 34 -77.6411 35 -76.7826 36 -77.7095 37 -77.5376 38 -76.8166 39 -76.8380 40 -77.1122 41 -78.8991 42 -78.8478 43 -77.9365 44 -78.6331 45 -77.3930 46 -77.5147 47 -78.0456 48 -77.9481 49 -80.3183 50 -79.8644 51 -78.3114 52 -78.6356 53 -75.5774 54 -78.4325 55 -79.6948 56 -76.7532 57 -78.5458 58 -78.8869 59 -79.3912 60 -76.5214 61 -77.4694 62 -78.8745 63 -77.9941 64 -78.0849 65 -78.8469 66 -79.2341 67 -79.1294 68 -76.7168 69 -77.0537 70 -77.5974 71 -76.8840 72 -78.5685 73 -78.4820 74 -76.8764 75 -77.0100 76 -76.3715 77 -76.0275 78 -78.2288 79 -77.8785 80 -79.2368 81 -76.6064 82 -76.0755 83 -79.2071 84 -78.1113 85 -77.8441 86 -77.3655 87 -43.2011 88 -44.1607 89 -42.2991 90 -44.0299 91 -41.4744 92 -41.8952 93 -41.7622 94 -42.1402 95 -39.6591 96 -41.5360 97 -39.3773 98 -41.3884 99 -43.0415 100 -40.8453 101 -42.7402 102 -40.7982 103 -42.1914 104 -42.3442 105 -41.8616 106 -42.6526 107 -42.8812 108 -42.7459 109 -40.2816 110 -40.6238 111 -39.7558 112 -40.3356 113 -41.3680 114 -40.8746 115 -41.5706 116 -41.1700 117 -42.2599 118 -40.5312 119 -42.5234 120 -40.7706 121 -40.4353 122 -42.6560 123 -39.7348 124 -41.8811 125 -41.4768 126 -41.3430 127 -41.4738 128 -40.8384 129 -40.9584 130 -41.2230 E-fermi : -2.1070 XC(G=0): -4.1607 alpha+bet : -3.3226 Fermi energy: -2.1069503825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0611 2.00000 2 -31.6704 2.00000 3 -31.2276 2.00000 4 -30.9500 2.00000 5 -30.9008 2.00000 6 -30.7794 2.00000 7 -30.7641 2.00000 8 -30.5900 2.00000 9 -27.4201 2.00000 10 -27.4010 2.00000 11 -27.0410 2.00000 12 -27.0049 2.00000 13 -26.1118 2.00000 14 -26.0971 2.00000 15 -25.9219 2.00000 16 -25.7726 2.00000 17 -24.8742 2.00000 18 -24.6029 2.00000 19 -24.2527 2.00000 20 -23.9403 2.00000 21 -23.8133 2.00000 22 -23.7424 2.00000 23 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2.00000 172 -7.1870 2.00000 173 -7.1752 2.00000 174 -7.0405 2.00000 175 -7.0133 2.00000 176 -6.9623 2.00000 177 -6.8961 2.00000 178 -6.8604 2.00000 179 -6.8533 2.00000 180 -6.7950 2.00000 181 -6.6883 2.00000 182 -6.6463 2.00000 183 -6.5898 2.00000 184 -6.5521 2.00000 185 -6.5329 2.00000 186 -6.4962 2.00000 187 -6.4703 2.00000 188 -6.4499 2.00000 189 -6.4438 2.00000 190 -6.3626 2.00000 191 -6.3116 2.00000 192 -6.2594 2.00000 193 -6.1752 2.00000 194 -6.1591 2.00000 195 -6.0847 2.00000 196 -6.0767 2.00000 197 -6.0266 2.00000 198 -5.9205 2.00000 199 -5.8727 2.00000 200 -5.8442 2.00000 201 -5.8251 2.00000 202 -5.7713 2.00000 203 -5.7208 2.00000 204 -5.7007 2.00000 205 -5.6903 2.00000 206 -5.6302 2.00000 207 -5.6012 2.00000 208 -5.5984 2.00000 209 -5.5588 2.00000 210 -5.5262 2.00000 211 -5.5178 2.00000 212 -5.4902 2.00000 213 -5.4712 2.00000 214 -5.4458 2.00000 215 -5.4032 2.00000 216 -5.3811 2.00000 217 -5.3657 2.00000 218 -5.3214 2.00000 219 -5.3015 2.00000 220 -5.2820 2.00000 221 -5.2640 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2.00000 272 -3.3299 2.00000 273 -3.3191 2.00000 274 -3.2948 2.00000 275 -3.2769 2.00000 276 -3.0594 2.00000 277 -2.9014 2.00000 278 -2.7708 2.00000 279 -2.6765 2.00000 280 -2.4027 2.00000 281 -0.4776 0.00000 282 -0.4011 0.00000 283 0.3247 0.00000 284 0.4135 0.00000 285 0.5408 0.00000 286 0.5887 0.00000 287 1.2736 0.00000 288 1.6193 0.00000 289 1.8185 0.00000 290 2.1529 0.00000 291 2.3402 0.00000 292 2.4430 0.00000 293 2.5070 0.00000 294 2.5369 0.00000 295 2.6253 0.00000 296 2.6986 0.00000 297 2.7594 0.00000 298 2.7801 0.00000 299 2.8542 0.00000 300 2.9741 0.00000 301 3.0425 0.00000 302 3.0471 0.00000 303 3.1173 0.00000 304 3.1431 0.00000 305 3.2110 0.00000 306 3.2439 0.00000 307 3.3358 0.00000 308 3.3851 0.00000 309 3.3954 0.00000 310 3.4934 0.00000 311 3.5414 0.00000 312 3.5705 0.00000 313 3.6156 0.00000 314 3.7056 0.00000 315 3.7734 0.00000 316 3.7821 0.00000 317 3.7971 0.00000 318 3.8167 0.00000 319 3.8880 0.00000 320 3.9284 0.00000 321 3.9530 0.00000 322 4.0014 0.00000 323 4.0034 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6.51988 -0.012408 0.096544 -1.339882 8.62606 2.68932 6.56634 0.031616 0.307902 -0.968950 3.96563 10.68791 6.62201 0.174543 0.156648 -0.278404 3.81705 5.37677 6.58795 0.276001 0.234265 -0.137532 1.55559 7.97430 9.01294 0.038142 -0.038113 -0.358928 2.09904 8.09644 0.70250 -0.297259 0.085478 -0.171064 7.55260 10.76930 5.65648 0.019479 0.093069 -0.031331 7.54095 5.30353 5.66226 -0.011828 -0.037132 0.044657 2.12795 14.02782 9.35857 0.040429 0.059299 0.109495 1.97911 2.03896 9.27926 0.510140 0.056255 0.043970 6.83925 10.26350 9.43428 -0.009326 0.236094 -0.115914 6.97881 6.07726 9.50680 0.119392 0.114153 0.079786 0.85236 11.06076 6.00894 -0.074680 -0.092036 -0.027909 0.82522 5.04037 5.95981 -0.005445 0.109841 -0.129543 2.84481 8.02174 3.06938 -0.031988 -0.049099 0.063222 4.06898 3.99628 1.43226 0.488021 0.098871 -0.050640 4.10137 11.94238 1.43777 -0.244079 0.238786 0.079806 8.85831 4.07900 1.30637 -0.476940 0.154477 -0.136242 8.83694 11.98357 1.39485 0.224853 -0.274364 0.073651 1.34307 5.34486 1.47745 -0.195313 0.089451 0.062475 1.33120 10.71809 1.40587 0.597241 0.382846 -0.412597 8.81913 6.51797 1.30928 0.022126 0.332524 -0.173605 8.85506 9.53260 1.34601 0.197568 -0.326106 0.090539 4.03005 1.56814 1.43137 -0.148763 -0.924337 -0.260944 3.97815 14.38277 1.34879 -0.141125 0.113241 -0.316570 6.14728 2.74991 1.73760 -0.155679 -0.139166 0.147175 6.13341 13.25760 1.67343 0.581522 -0.048976 -0.107983 9.36872 5.36537 3.34363 -0.160699 -0.236354 0.216961 9.55043 10.67231 3.36850 -0.280513 -0.237137 0.253531 4.48920 2.75773 3.49015 0.094329 -0.257541 0.643694 4.46060 13.29943 3.44130 -0.023897 -0.068126 0.598302 6.81355 0.12518 0.81057 0.067334 0.101735 -0.048465 6.40176 -0.15677 9.42300 -0.225242 -0.085998 0.111163 0.88632 2.74931 4.23849 -0.034271 -0.004597 -0.024382 0.88029 13.28211 4.23087 -0.033781 -0.069042 -0.124043 6.41984 5.85147 0.65973 -0.246182 -0.286551 -0.041758 6.26503 9.88089 0.62840 -0.217964 -0.085235 -0.174025 1.43240 2.14293 0.48975 0.220790 -0.031625 -0.289784 1.55582 13.94916 0.56611 -0.058765 -0.008480 0.105251 7.59934 2.97058 3.89825 -0.038870 -0.044037 0.254297 7.57935 13.04577 3.86609 -0.072294 0.146763 0.025780 5.48971 0.01330 6.77699 -0.045331 0.067572 0.018005 1.49092 8.02120 8.00630 -0.404101 -0.056039 0.114299 0.66449 8.13350 9.35555 -0.129802 0.139269 0.050314 2.38556 8.04344 1.70068 0.271837 0.059726 0.010031 2.87044 7.90658 0.15897 0.187405 -0.212589 -0.176494 6.84199 10.48064 5.00729 -0.028391 0.020389 -0.025121 6.86553 5.58778 4.98386 -0.025100 0.037439 -0.048360 7.71057 9.97444 6.23130 0.027972 0.011572 0.032433 7.68100 6.07253 6.26822 -0.002125 -0.005932 -0.015297 2.47082 13.84982 8.46000 0.033531 0.068317 0.118508 2.52619 1.96774 8.43376 -0.035725 -0.216589 0.222566 1.17810 14.22849 9.18111 0.287406 -0.054753 0.141362 1.11127 1.58630 9.02521 -0.113257 -0.200545 0.072350 7.66986 10.25121 8.90477 0.014554 -0.125878 0.063736 7.60332 5.69921 8.86248 0.071760 -0.186968 0.163488 6.15305 9.69515 8.97242 0.297620 0.163495 0.190163 6.16100 6.21657 8.98831 0.136969 -0.060777 0.230217 0.90157 10.07737 5.98076 0.013484 0.048931 -0.000095 0.92210 6.02434 5.94195 -0.003418 -0.000838 -0.105534 1.07660 11.28404 6.93983 -0.032044 0.098078 0.144771 1.13774 4.80415 6.85246 0.050554 -0.024332 -0.003261 2.43860 8.02772 3.97108 -0.003945 -0.000933 0.050449 3.82429 8.06183 3.14881 0.158513 0.087010 0.148397 6.69978 0.01467 1.77878 0.068748 0.049774 -0.279334 7.74130 -0.11135 0.65830 0.144780 -0.141451 0.094245 6.28484 -0.02864 8.45200 -0.029445 -0.114821 0.268660 5.54504 0.13133 9.77905 -0.004393 0.137170 0.022975 1.52738 2.45045 4.95490 -0.037226 -0.014237 -0.009859 1.55609 13.58578 4.92580 0.012329 -0.012739 0.019047 0.71636 1.93816 3.69100 -0.012297 -0.051525 0.009365 0.68784 14.12520 3.72987 -0.049126 0.015481 -0.045081 5.81486 5.88685 1.46182 -0.009448 0.164472 -0.142877 5.85895 10.35258 1.38145 -0.217711 0.007624 -0.164261 7.23778 6.34374 0.96207 -0.130074 -0.029121 -0.069203 7.20909 9.89083 0.87343 -0.133077 -0.039564 -0.133966 0.79631 2.08459 1.21540 -0.043937 -0.163350 0.164001 0.75700 14.09572 1.11946 0.089892 0.325242 -0.093660 2.28845 1.81012 0.85611 -0.271438 0.174474 -0.136141 2.32804 14.48194 0.95697 -0.232430 0.038548 -0.106782 7.48259 1.99154 4.02653 0.138795 -0.124268 0.078864 7.49546 14.02866 3.98883 0.103703 -0.079717 -0.025528 7.05820 3.11325 3.07683 -0.086056 -0.066248 0.029477 7.13078 12.90997 2.97755 0.102675 0.002391 0.061583 5.88130 0.00236 5.86292 0.002216 0.016612 0.064748 4.51539 -0.03007 6.69389 -0.010496 -0.060678 0.046132 ----------------------------------------------------------------------------------- total drift: -0.069197 -0.047122 -0.108719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.8858848024 eV energy without entropy= -668.8858848024 energy(sigma->0) = -668.88588480 d Force = 0.5174970E-02[ 0.248E-05, 0.103E-01] d Energy = 0.5077286E-02 0.977E-04 d Force =-0.1578870E+01[-0.156E+01,-0.160E+01] d Ewald =-0.1578858E+01-0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1294704E+00 (-0.6796870E+01) number of electron 559.9999966 magnetization augmentation part 34.7373693 magnetization free energy = -0.659345809419E+03 energy without entropy= -0.659345809419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1446370E+00 (-0.1644024E+00) number of electron 559.9999966 magnetization augmentation part 34.7666195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 0.9862 free energy = -0.659490446430E+03 energy without entropy= -0.659490446430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1160843E-01 (-0.4491631E-02) number of electron 559.9999966 magnetization augmentation part 34.7449609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 1.0674 1.9221 free energy = -0.659478838003E+03 energy without entropy= -0.659478838003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3459672E-02 (-0.2655701E-02) number of electron 559.9999966 magnetization augmentation part 34.7348097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 2.3167 1.0269 1.0269 free energy = -0.659475378331E+03 energy without entropy= -0.659475378331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4091150E-03 (-0.5660402E-03) number of electron 559.9999966 magnetization augmentation part 34.7384465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 2.6195 1.0852 1.0852 0.8274 free energy = -0.659475787446E+03 energy without entropy= -0.659475787446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3670075E-03 (-0.1359188E-03) number of electron 559.9999966 magnetization augmentation part 34.7396630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.6223 1.1091 1.1091 1.0310 1.0310 free energy = -0.659476154453E+03 energy without entropy= -0.659476154453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2758724E-03 (-0.2327303E-04) number of electron 559.9999966 magnetization augmentation part 34.7400937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 2.8631 1.6685 1.0071 1.0071 1.1843 0.8125 free energy = -0.659476430326E+03 energy without entropy= -0.659476430326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3731046E-03 (-0.1086077E-04) number of electron 559.9999966 magnetization augmentation part 34.7400243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.6910 1.9314 1.2319 0.9500 0.9500 0.9645 0.9645 free energy = -0.659476803430E+03 energy without entropy= -0.659476803430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1742889E-03 (-0.3963122E-05) number of electron 559.9999966 magnetization augmentation part 34.7400464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 2.7127 2.1305 1.0296 1.0296 1.1818 1.1818 0.8766 0.8766 free energy = -0.659476977719E+03 energy without entropy= -0.659476977719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2007344E-03 (-0.3060098E-05) number of electron 559.9999966 magnetization augmentation part 34.7400714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.6767 2.4856 1.4477 1.4477 0.9840 0.9840 0.9355 0.9355 0.6516 free energy = -0.659477178453E+03 energy without entropy= -0.659477178453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1897946E-03 (-0.3251251E-05) number of electron 559.9999966 magnetization augmentation part 34.7401176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.6623 2.6623 1.7795 1.0220 1.0220 1.1974 1.0544 1.0544 0.8050 0.6835 free energy = -0.659477368248E+03 energy without entropy= -0.659477368248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8295507E-04 (-0.1416809E-05) number of electron 559.9999966 magnetization augmentation part 34.7401176 magnetization free energy = -0.659477451203E+03 energy without entropy= -0.659477451203E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3735 2 -38.9562 3 -38.2176 4 -38.0590 5 -38.0634 6 -37.8880 7 -38.2765 8 -38.5533 9 -42.1099 10 -42.4239 11 -44.2187 12 -44.0579 13 -44.9975 14 -44.9443 15 -44.2954 16 -44.2394 17 -97.5058 18 -97.6694 19 -98.6615 20 -98.5996 21 -99.0502 22 -98.9807 23 -97.2731 24 -97.4995 25 -97.8013 26 -96.7380 27 -95.9495 28 -96.3944 29 -96.4804 30 -96.0525 31 -96.8333 32 -96.4507 33 -78.5599 34 -77.7739 35 -76.9013 36 -77.8010 37 -77.6815 38 -76.8536 39 -76.7404 40 -77.1622 41 -78.8243 42 -78.7819 43 -77.9009 44 -78.7293 45 -77.3435 46 -77.5624 47 -78.1596 48 -77.9600 49 -80.2826 50 -79.8259 51 -78.3259 52 -78.6723 53 -75.6080 54 -78.4410 55 -79.6951 56 -76.7576 57 -78.5733 58 -78.9530 59 -79.4645 60 -76.7173 61 -77.5733 62 -78.9135 63 -78.1116 64 -78.1348 65 -78.9701 66 -79.2160 67 -79.0859 68 -76.6496 69 -77.1394 70 -77.6139 71 -76.9298 72 -78.6505 73 -78.4980 74 -76.9407 75 -77.0535 76 -76.4066 77 -76.0935 78 -78.2569 79 -77.8909 80 -79.2384 81 -76.6432 82 -76.1119 83 -79.2570 84 -78.1118 85 -77.8552 86 -77.3968 87 -43.1807 88 -44.0820 89 -42.2282 90 -43.9486 91 -41.4732 92 -41.9355 93 -41.7404 94 -42.1759 95 -39.7343 96 -41.5608 97 -39.4124 98 -41.3182 99 -43.0471 100 -40.8248 101 -42.7573 102 -40.7641 103 -42.2105 104 -42.3584 105 -41.8849 106 -42.7748 107 -42.9530 108 -42.7987 109 -40.3357 110 -40.6394 111 -39.8581 112 -40.4269 113 -41.3796 114 -40.8397 115 -41.5934 116 -41.1713 117 -42.2430 118 -40.5306 119 -42.4506 120 -40.7512 121 -40.4082 122 -42.7212 123 -39.7967 124 -41.9375 125 -41.4928 126 -41.4094 127 -41.3784 128 -40.8372 129 -41.0163 130 -41.2663 E-fermi : -2.1198 XC(G=0): -4.1429 alpha+bet : -3.3226 Fermi energy: -2.1198427576 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0889 2.00000 2 -31.6930 2.00000 3 -31.2907 2.00000 4 -31.0153 2.00000 5 -30.9489 2.00000 6 -30.7861 2.00000 7 -30.7808 2.00000 8 -30.6181 2.00000 9 -27.4458 2.00000 10 -27.3994 2.00000 11 -27.0670 2.00000 12 -26.9818 2.00000 13 -26.0989 2.00000 14 -26.0238 2.00000 15 -25.9574 2.00000 16 -25.8201 2.00000 17 -24.8344 2.00000 18 -24.5693 2.00000 19 -24.2689 2.00000 20 -23.9117 2.00000 21 -23.8446 2.00000 22 -23.8114 2.00000 23 -23.6955 2.00000 24 -23.4821 2.00000 25 -23.3374 2.00000 26 -23.3137 2.00000 27 -23.2973 2.00000 28 -23.2598 2.00000 29 -23.2373 2.00000 30 -23.1512 2.00000 31 -23.1003 2.00000 32 -23.0902 2.00000 33 -23.0679 2.00000 34 -22.9594 2.00000 35 -22.9402 2.00000 36 -22.9154 2.00000 37 -22.9026 2.00000 38 -22.8765 2.00000 39 -22.7655 2.00000 40 -22.7408 2.00000 41 -22.7176 2.00000 42 -22.5633 2.00000 43 -22.4374 2.00000 44 -22.0953 2.00000 45 -22.0317 2.00000 46 -22.0032 2.00000 47 -21.9184 2.00000 48 -21.8303 2.00000 49 -21.7983 2.00000 50 -21.7851 2.00000 51 -21.7481 2.00000 52 -21.7217 2.00000 53 -21.6625 2.00000 54 -21.6336 2.00000 55 -21.5990 2.00000 56 -21.5181 2.00000 57 -21.4669 2.00000 58 -21.3748 2.00000 59 -21.1330 2.00000 60 -20.8346 2.00000 61 -20.7962 2.00000 62 -20.3439 2.00000 63 -17.4257 2.00000 64 -16.5417 2.00000 65 -16.3572 2.00000 66 -16.2011 2.00000 67 -16.1524 2.00000 68 -16.0518 2.00000 69 -15.6569 2.00000 70 -15.6292 2.00000 71 -15.5998 2.00000 72 -15.5528 2.00000 73 -15.5168 2.00000 74 -15.2174 2.00000 75 -15.1798 2.00000 76 -15.1197 2.00000 77 -14.8690 2.00000 78 -14.8357 2.00000 79 -14.7375 2.00000 80 -14.5829 2.00000 81 -14.5497 2.00000 82 -14.5286 2.00000 83 -14.5097 2.00000 84 -14.4522 2.00000 85 -14.4130 2.00000 86 -14.3472 2.00000 87 -14.3162 2.00000 88 -14.2849 2.00000 89 -14.2754 2.00000 90 -14.2619 2.00000 91 -14.2508 2.00000 92 -14.1405 2.00000 93 -14.1289 2.00000 94 -14.0900 2.00000 95 -13.4681 2.00000 96 -13.2642 2.00000 97 -13.0846 2.00000 98 -12.9060 2.00000 99 -12.7697 2.00000 100 -12.7113 2.00000 101 -12.1657 2.00000 102 -12.0327 2.00000 103 -12.0254 2.00000 104 -12.0216 2.00000 105 -11.8030 2.00000 106 -11.7846 2.00000 107 -11.5606 2.00000 108 -11.4246 2.00000 109 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6.07709 0.063210 -0.067968 0.087123 5.63846 13.14569 5.95171 0.017768 0.049844 -0.032685 5.64951 2.94848 6.11997 -0.070625 -0.025968 0.027099 0.00227 -0.03892 6.22801 0.104768 0.051084 0.061328 3.75713 0.01572 3.67308 -0.084741 -0.067692 0.060927 2.86513 4.75235 3.81575 -0.160883 0.238057 0.128375 2.88137 11.26388 3.99505 -0.048607 -0.131537 0.271461 8.98635 12.11474 4.99883 -0.014837 -0.091215 -0.185126 8.97739 3.94421 4.99230 -0.030574 0.013938 -0.083674 2.38204 12.21627 0.71392 0.081711 -0.296658 0.268095 1.28242 3.82537 9.21175 0.141239 0.253166 -0.263062 0.19730 8.02503 0.68849 0.297823 -0.045007 0.005979 3.45628 8.04262 9.28988 -0.115869 0.082028 -0.130204 7.00208 3.95996 0.66813 0.157201 -0.024427 0.125329 6.13539 12.13362 9.35616 -0.413729 -0.107097 0.002336 8.53302 13.30929 7.99638 0.723742 0.193345 0.232167 8.44054 2.75671 8.04221 -0.095822 -0.329965 0.546950 3.68741 10.79976 8.04569 -0.415141 -0.123928 0.813988 3.75869 5.24321 8.04740 0.280012 -0.047374 -0.517744 -0.04527 5.25946 1.88283 0.499377 0.209034 -0.288450 9.51266 10.81295 1.89590 -0.417629 0.161156 0.357686 4.60578 2.76538 2.02619 -0.031349 -0.253723 -0.462822 4.72201 13.26618 1.99290 0.081683 -0.200438 -0.152388 1.56841 8.02264 5.90752 0.053509 0.031880 -0.104707 7.73285 8.11454 7.13635 0.090910 0.043665 -0.104841 2.78164 14.21141 6.20122 0.018783 0.063539 0.014388 2.72213 1.93049 6.41257 -0.061102 -0.005844 -0.092278 6.97475 0.00782 4.22641 -0.043852 -0.053179 -0.048844 0.67548 -0.08222 2.92817 -0.002164 0.060129 -0.002187 5.64267 6.26075 3.53668 -0.015547 -0.070617 0.046299 5.56754 9.72565 3.73757 -0.052344 0.088834 0.003869 4.33604 12.01078 8.64836 0.393138 -0.168466 0.050070 4.39133 4.06624 8.58620 -0.047563 -0.024862 0.122810 9.09050 12.04223 8.49248 -0.284406 -0.329624 0.060525 9.12004 4.07515 8.52898 0.107867 -0.208566 -0.080202 7.04791 13.34795 8.33858 -0.009203 0.215682 -0.187235 7.04715 2.77300 8.40839 -0.092102 0.245842 -0.057748 9.19649 14.49781 8.52385 -0.360374 -0.068940 0.069236 9.18588 1.61322 8.62170 -0.070728 0.067858 0.064273 4.43123 9.57267 8.72948 -0.161349 -0.034625 -0.028707 4.39268 6.52236 8.66434 -0.365886 -0.066411 -0.132068 2.28358 10.70334 8.41107 0.224688 -0.042764 -0.046443 2.29325 5.32606 8.48033 -0.336252 -0.296843 0.266830 8.56964 13.37993 6.50343 -0.057303 -0.013539 -0.647785 8.62576 2.69359 6.55942 0.056091 0.245422 -0.650260 3.97062 10.69764 6.62788 0.313341 0.105852 -0.691181 3.82795 5.37955 6.58454 0.150399 0.123530 0.246282 1.54408 7.97063 9.00526 -0.240674 -0.009190 -0.305788 2.11154 8.10136 0.69761 0.030851 0.045268 -0.089873 7.55543 10.77187 5.65314 -0.049468 -0.040910 -0.014809 7.53953 5.30384 5.66097 0.007407 -0.016482 0.046029 2.13988 14.03640 9.36735 0.129711 0.062909 0.242647 1.98695 2.03764 9.28500 0.264142 -0.212536 -0.128803 6.84227 10.27478 9.43398 0.046671 0.284650 -0.074428 6.99311 6.09571 9.51406 0.101045 0.053997 -0.079548 0.85234 11.06340 6.01047 -0.073728 -0.127923 -0.028785 0.82594 5.03999 5.95476 -0.028577 0.306540 -0.252713 2.84363 8.01983 3.06747 0.042056 -0.053333 0.035324 4.09707 4.00401 1.43314 0.139496 0.509307 -0.190245 4.10935 11.93273 1.44448 -0.214395 0.172687 0.072934 8.86095 4.07709 1.30212 -0.393859 0.211334 -0.109876 8.84890 11.99185 1.39684 0.164063 -0.171999 -0.030494 1.34171 5.36284 1.48066 -0.220531 0.006334 0.074532 1.33500 10.71400 1.40049 0.567450 0.341648 -0.341371 8.81340 6.52172 1.30265 0.057303 0.141969 -0.040482 8.84893 9.52632 1.34990 0.360551 0.126591 0.169536 4.01843 1.56542 1.43708 0.052084 -0.220598 -0.043539 3.96924 14.36649 1.33992 -0.065983 0.103593 -0.244755 6.14352 2.73802 1.75173 -0.067653 -0.046235 0.128782 6.14066 13.26819 1.68154 0.217846 -0.106881 -0.129204 9.36429 5.35449 3.34000 -0.192426 -0.161205 0.358534 9.54273 10.66973 3.37141 -0.168756 -0.143504 -0.065516 4.47901 2.75231 3.49493 0.017011 -0.091831 0.704974 4.46104 13.29632 3.44627 -0.026689 -0.056085 0.363298 6.82732 0.13551 0.79980 0.180028 0.088839 -0.123811 6.38779 -0.16845 9.43888 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8.43885 0.000736 -0.129069 0.266840 1.18898 14.22430 9.19743 0.118911 -0.014678 0.113674 1.11533 1.57200 9.02932 0.098354 0.003634 0.216161 7.67595 10.24448 8.91197 0.039177 -0.074340 0.064302 7.60522 5.68443 8.87490 0.026759 -0.141316 0.239472 6.16430 9.69627 8.98064 0.161930 0.086561 0.155523 6.16538 6.20848 9.00080 0.180472 -0.037054 0.285002 0.90106 10.07895 5.98200 0.017937 0.101398 0.028870 0.92258 6.02808 5.93765 -0.010691 -0.150412 -0.090626 1.06825 11.28996 6.94323 -0.028675 0.058838 0.110031 1.13504 4.80281 6.84517 0.083206 -0.041440 0.091595 2.43465 8.02762 3.96763 -0.011710 0.002168 0.065913 3.82345 8.06637 3.14787 0.139617 0.091899 0.174094 6.69909 0.01698 1.76301 0.012689 0.055948 -0.173961 7.75341 -0.12207 0.66545 0.094795 -0.121884 0.055771 6.28754 -0.03436 8.47044 -0.029372 -0.101121 0.122125 5.53821 0.14330 9.78319 -0.140377 0.184173 0.098878 1.52567 2.44916 4.95534 -0.080851 0.012913 -0.057550 1.55750 13.58423 4.92433 -0.110137 -0.067082 -0.088169 0.71587 1.93561 3.69029 -0.014007 -0.017040 0.027600 0.68464 14.12644 3.72937 -0.042752 -0.046361 -0.017215 5.80483 5.90245 1.45566 0.046925 0.074296 -0.259971 5.84803 10.35823 1.36352 -0.189203 -0.085662 -0.287555 7.22920 6.34559 0.95858 -0.253924 -0.152536 -0.198165 7.19865 9.89586 0.86119 -0.234713 -0.091081 -0.186288 0.79816 2.07352 1.21789 0.074566 -0.135873 -0.034721 0.76112 14.12566 1.11468 -0.060932 0.270601 -0.054925 2.28359 1.82042 0.84167 -0.061651 0.095113 -0.083342 2.32010 14.49360 0.95237 -0.228430 -0.048070 -0.192550 7.48686 1.98702 4.02940 0.141175 -0.164631 0.098535 7.49894 14.02678 3.98578 0.090771 0.102106 0.006923 7.04601 3.10629 3.07994 0.085251 -0.129730 0.288123 7.12920 12.91343 2.97441 0.101036 0.016828 0.096299 5.87960 0.00304 5.86377 0.037526 0.014801 -0.035684 4.51402 -0.03380 6.69290 -0.024974 -0.063498 0.033816 ----------------------------------------------------------------------------------- total drift: 0.044140 -0.002612 -0.084573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.1443555993 eV energy without entropy= -669.1443555993 energy(sigma->0) = -669.14435560 d Force = 0.2584886E+00[ 0.158E+00, 0.359E+00] d Energy = 0.2584708E+00 0.178E-04 d Force = 0.6375178E+02[ 0.643E+02, 0.632E+02] d Ewald = 0.6375130E+02 0.489E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.258471 1 .order -0.258489 -0.359227 -0.157750 (g-gl).g = 0.103E+01 g.g = 0.102E+01 gl.gl = 0.168E+01 g(Force) = 0.102E+01 g(Stress)= 0.000E+00 ortho = 0.510E-04 gamma = 0.61326 trial = 0.35329 opt step = 0.62991 (harmonic = 0.62991) maximal distance =0.05339622 next E = -669.206130 (d E = -0.32025) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1356887E-01 (-0.4161850E+01) number of electron 559.9999991 magnetization augmentation part 34.7033202 magnetization free energy = -0.659463799380E+03 energy without entropy= -0.659463799380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8780285E-01 (-0.1004449E+00) number of electron 559.9999991 magnetization augmentation part 34.7258758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 1.0183 free energy = -0.659551602228E+03 energy without entropy= -0.659551602228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7402999E-02 (-0.2744457E-02) number of electron 559.9999991 magnetization augmentation part 34.7097875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 1.0503 1.9008 free energy = -0.659544199229E+03 energy without entropy= -0.659544199229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2145714E-02 (-0.1512183E-02) number of electron 559.9999991 magnetization augmentation part 34.7024445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 2.2756 1.0066 1.0066 free energy = -0.659542053516E+03 energy without entropy= -0.659542053516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2074394E-03 (-0.3119523E-03) number of electron 559.9999991 magnetization augmentation part 34.7052146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.5573 1.0777 1.0777 0.8296 free energy = -0.659542260955E+03 energy without entropy= -0.659542260955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2079448E-03 (-0.7039147E-04) number of electron 559.9999991 magnetization augmentation part 34.7062101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.6202 1.1156 1.1156 1.0124 1.0124 free energy = -0.659542468900E+03 energy without entropy= -0.659542468900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1838692E-03 (-0.9716509E-05) number of electron 559.9999991 magnetization augmentation part 34.7065375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 2.8209 1.7346 1.0037 1.0037 1.1626 0.8367 free energy = -0.659542652769E+03 energy without entropy= -0.659542652769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2323789E-03 (-0.7803604E-05) number of electron 559.9999991 magnetization augmentation part 34.7066341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.7000 1.8517 1.3013 0.9537 0.9537 0.9899 0.9899 free energy = -0.659542885148E+03 energy without entropy= -0.659542885148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1163744E-03 (-0.2177674E-05) number of electron 559.9999991 magnetization augmentation part 34.7065892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 2.6347 2.1935 1.2628 1.2628 1.0338 1.0338 0.9108 0.8327 free energy = -0.659543001522E+03 energy without entropy= -0.659543001522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1364999E-03 (-0.2067975E-05) number of electron 559.9999991 magnetization augmentation part 34.7065821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 2.5186 2.5186 1.4302 1.4302 0.9980 0.9980 0.9569 0.9569 0.7761 free energy = -0.659543138022E+03 energy without entropy= -0.659543138022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9174229E-04 (-0.1322372E-05) number of electron 559.9999991 magnetization augmentation part 34.7065821 magnetization free energy = -0.659543229765E+03 energy without entropy= -0.659543229765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251099 Edisp (eV): -9.66442 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105978.22239104510.30340************ 182.06460 11.36793 551.66251 Hartree115098.31277114366.74403************ 105.60166 28.56040 426.69425 E(xc) -2505.60341 -2509.80392 -2504.18993 -0.31677 0.89924 1.61548 Local ************************215501.82882 -303.57574 -2.91980 -963.31833 n-local -663.25614 -670.41752 -680.47349 0.86845 -6.96457 -5.35064 augment 152.29214 166.14788 154.72082 1.00868 -2.29702 -0.30690 Kinetic 10163.95793 10365.14331 10177.55605 11.88379 -32.15119 -13.31040 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.59081 -10.55972 -8.10988 0.24272 -0.11471 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0.68213 14.12742 3.72899 -0.036842 -0.095124 0.003922 5.79697 5.91467 1.45084 0.099572 -0.001506 -0.360784 5.83949 10.36265 1.34948 -0.162525 -0.175496 -0.395753 7.22249 6.34704 0.95585 -0.342225 -0.251380 -0.297298 7.19048 9.89979 0.85161 -0.327045 -0.139822 -0.230946 0.79961 2.06486 1.21983 0.166962 -0.112923 -0.194912 0.76434 14.14911 1.11094 -0.156859 0.222519 -0.039594 2.27979 1.82848 0.83037 0.100373 0.036899 -0.043124 2.31388 14.50274 0.94876 -0.225204 -0.122152 -0.261284 7.49020 1.98348 4.03165 0.143587 -0.194209 0.112604 7.50167 14.02531 3.98339 0.082706 0.248516 0.032642 7.03648 3.10083 3.08237 0.212156 -0.176988 0.472939 7.12796 12.91613 2.97195 0.099492 0.027643 0.121715 5.87827 0.00356 5.86445 0.066861 0.012660 -0.115283 4.51295 -0.03672 6.69212 -0.033881 -0.065372 0.024853 ----------------------------------------------------------------------------------- total drift: 0.047374 0.052623 -0.066834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.2076499280 eV energy without entropy= -669.2076499280 energy(sigma->0) = -669.20764993 d Force = 0.6369730E-01[ 0.388E-02, 0.124E+00] d Energy = 0.6329433E-01 0.403E-03 d Force = 0.5062646E+02[ 0.509E+02, 0.503E+02] d Ewald = 0.5062646E+02 0.217E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1257368E+00 (-0.5168542E+01) number of electron 560.0000029 magnetization augmentation part 34.6828669 magnetization free energy = -0.659668874813E+03 energy without entropy= -0.659668874813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1078249E+00 (-0.1243282E+00) number of electron 560.0000029 magnetization augmentation part 34.7091215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 1.0322 free energy = -0.659776699702E+03 energy without entropy= -0.659776699702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1023867E-01 (-0.3656681E-02) number of electron 560.0000029 magnetization augmentation part 34.6887166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 1.0519 1.9027 free energy = -0.659766461030E+03 energy without entropy= -0.659766461030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2865010E-02 (-0.2107988E-02) number of electron 560.0000029 magnetization augmentation part 34.6817396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 2.3198 0.9932 0.9932 free energy = -0.659763596021E+03 energy without entropy= -0.659763596021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2076873E-03 (-0.4292712E-03) number of electron 560.0000029 magnetization augmentation part 34.6850143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.5149 1.0743 1.0743 0.8707 free energy = -0.659763803708E+03 energy without entropy= -0.659763803708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2221088E-03 (-0.1180804E-03) number of electron 560.0000029 magnetization augmentation part 34.6860415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.5939 1.1876 1.1876 0.9597 0.9597 free energy = -0.659764025817E+03 energy without entropy= -0.659764025817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1872816E-03 (-0.1664390E-04) number of electron 560.0000029 magnetization augmentation part 34.6864727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 2.8736 1.7859 1.1518 0.8676 0.9790 0.9790 free energy = -0.659764213099E+03 energy without entropy= -0.659764213099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2456934E-03 (-0.9294259E-05) number of electron 560.0000029 magnetization augmentation part 34.6864062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 2.7197 1.9375 1.1800 1.0041 1.0041 0.9819 0.9819 free energy = -0.659764458792E+03 energy without entropy= -0.659764458792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1129841E-03 (-0.2317885E-05) number of electron 560.0000029 magnetization augmentation part 34.6864415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.6296 2.2805 1.2536 1.2536 1.0157 1.0157 0.8711 0.8711 free energy = -0.659764571776E+03 energy without entropy= -0.659764571776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1209678E-03 (-0.2045482E-05) number of electron 560.0000029 magnetization augmentation part 34.6864447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 2.6853 2.4750 1.4811 1.4811 0.9910 0.9910 0.9551 0.9551 0.7130 free energy = -0.659764692744E+03 energy without entropy= -0.659764692744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1107880E-03 (-0.1639890E-05) number of electron 560.0000029 magnetization augmentation part 34.6864963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 3.0374 2.3389 2.0963 1.0335 1.0335 1.1698 1.1698 1.0363 0.8111 0.7463 free energy = -0.659764803532E+03 energy without entropy= -0.659764803532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6486117E-04 (-0.1130709E-05) number of electron 560.0000029 magnetization augmentation part 34.6864963 magnetization free energy = -0.659764868393E+03 energy without entropy= -0.659764868393E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3988 2 -38.9742 3 -38.2270 4 -38.0674 5 -38.0926 6 -37.9281 7 -38.3390 8 -38.6007 9 -42.1073 10 -42.4095 11 -44.1975 12 -44.0366 13 -44.9497 14 -44.8805 15 -44.2690 16 -44.2411 17 -97.5836 18 -97.7694 19 -98.7203 20 -98.6728 21 -99.1144 22 -99.0559 23 -97.3594 24 -97.5947 25 -97.8370 26 -96.7583 27 -96.0080 28 -96.4420 29 -96.4955 30 -96.1272 31 -96.8594 32 -96.4775 33 -78.6749 34 -77.8817 35 -77.0331 36 -77.8914 37 -77.7083 38 -76.9680 39 -76.8485 40 -77.3052 41 -78.8081 42 -78.7405 43 -78.0376 44 -78.7788 45 -77.2787 46 -77.5333 47 -78.1113 48 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3.82354 8.07467 3.14863 0.088031 0.098784 0.209662 6.69762 0.02135 1.73686 -0.058737 0.076831 -0.098375 7.77296 -0.14017 0.67711 0.062264 -0.094431 -0.013380 6.29155 -0.04447 8.49983 -0.015788 -0.108518 0.009228 5.52479 0.16477 9.79145 -0.126849 0.177579 0.129540 1.52165 2.44750 4.95493 -0.094552 0.027611 -0.077014 1.55743 13.58054 4.92007 -0.194519 -0.094825 -0.161431 0.71494 1.93168 3.68963 -0.016679 0.010555 0.040981 0.67914 14.12733 3.72863 -0.030299 -0.078773 -0.007226 5.79006 5.92717 1.44176 -0.000715 -0.055412 -0.254561 5.82886 10.36517 1.33054 -0.221547 -0.127773 -0.301145 7.21168 6.34564 0.94965 -0.275304 -0.216340 -0.298220 7.17835 9.90222 0.83915 -0.251698 -0.156823 -0.212555 0.80301 2.05468 1.21959 0.092916 -0.104887 -0.163529 0.76585 14.17570 1.10666 -0.186175 0.161055 -0.051995 2.27704 1.83717 0.81828 0.054207 0.047671 -0.089989 2.30493 14.51070 0.94207 -0.079785 -0.070989 -0.236479 7.49527 1.97763 4.03525 0.143170 -0.076700 0.098079 7.50542 14.02665 3.98131 0.086326 0.184077 0.034677 7.02913 3.09320 3.09028 0.145814 -0.156412 0.388953 7.12783 12.91923 2.97083 0.066037 0.013429 0.065187 5.87767 0.00425 5.86381 0.031245 0.013733 -0.028511 4.51147 -0.04047 6.69161 -0.061573 -0.065876 0.020867 ----------------------------------------------------------------------------------- total drift: 0.033052 -0.070572 -0.090338 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.4267355880 eV energy without entropy= -669.4267355880 energy(sigma->0) = -669.42673559 d Force = 0.2190842E+00[ 0.135E+00, 0.303E+00] d Energy = 0.2190857E+00-0.143E-05 d Force = 0.4824113E+02[ 0.486E+02, 0.479E+02] d Ewald = 0.4824156E+02-0.426E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.219086 1 .order -0.219084 -0.302895 -0.135274 (g-gl).g = 0.121E+01 g.g = 0.126E+01 gl.gl = 0.102E+01 g(Force) = 0.126E+01 g(Stress)= 0.000E+00 ortho = 0.140E-01 gamma = 1.19326 trial = 0.23767 opt step = 0.42947 (harmonic = 0.42947) maximal distance =0.04805122 next E = -669.481319 (d E = -0.27367) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4266391E-02 (-0.3363515E+01) number of electron 560.0000032 magnetization augmentation part 34.6648660 magnetization free energy = -0.659760537141E+03 energy without entropy= -0.659760537141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6971176E-01 (-0.8068633E-01) number of electron 560.0000033 magnetization augmentation part 34.6850149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 1.0327 free energy = -0.659830248897E+03 energy without entropy= -0.659830248897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6649801E-02 (-0.2320141E-02) number of electron 560.0000033 magnetization augmentation part 34.6697792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 1.0500 1.9043 free energy = -0.659823599096E+03 energy without entropy= -0.659823599096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1940173E-02 (-0.1334392E-02) number of electron 560.0000033 magnetization augmentation part 34.6639422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.3112 0.9789 0.9789 free energy = -0.659821658923E+03 energy without entropy= -0.659821658923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1278620E-03 (-0.2690080E-03) number of electron 560.0000033 magnetization augmentation part 34.6665278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5137 1.0683 1.0683 0.8679 free energy = -0.659821786785E+03 energy without entropy= -0.659821786785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1482956E-03 (-0.7447484E-04) number of electron 560.0000033 magnetization augmentation part 34.6674179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.5908 1.1737 1.1737 0.9509 0.9509 free energy = -0.659821935081E+03 energy without entropy= -0.659821935081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1304417E-03 (-0.9419853E-05) number of electron 560.0000033 magnetization augmentation part 34.6677094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.8544 1.7725 1.1481 0.8691 0.9798 0.9798 free energy = -0.659822065523E+03 energy without entropy= -0.659822065523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1759858E-03 (-0.7152061E-05) number of electron 560.0000033 magnetization augmentation part 34.6678188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.7498 1.8742 1.1425 1.0731 0.9873 0.9828 0.9828 free energy = -0.659822241509E+03 energy without entropy= -0.659822241509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8365837E-04 (-0.1632866E-05) number of electron 560.0000033 magnetization augmentation part 34.6678188 magnetization free energy = -0.659822325167E+03 energy without entropy= -0.659822325167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4007 2 -38.9733 3 -38.2049 4 -38.0604 5 -38.1142 6 -37.9427 7 -38.3469 8 -38.5989 9 -42.1129 10 -42.3803 11 -44.1543 12 -44.0111 13 -44.9463 14 -44.8865 15 -44.2534 16 -44.2059 17 -97.6127 18 -97.8032 19 -98.7484 20 -98.6960 21 -99.1371 22 -99.0769 23 -97.3927 24 -97.6220 25 -97.8390 26 -96.7578 27 -96.0246 28 -96.4471 29 -96.5046 30 -96.1521 31 -96.8497 32 -96.4722 33 -78.7099 34 -77.8834 35 -77.0580 36 -77.9040 37 -77.6377 38 -77.0346 39 -76.9896 40 -77.3859 41 -78.8390 42 -78.7450 43 -78.1676 44 -78.7570 45 -77.2570 46 -77.4792 47 -78.0005 48 -78.1813 49 -80.2691 50 -79.7666 51 -78.3281 52 -78.6732 53 -75.7887 54 -78.5000 55 -79.6790 56 -76.8013 57 -78.6494 58 -79.0275 59 -79.5416 60 -76.8767 61 -77.7304 62 -78.9458 63 -78.2889 64 -78.4023 65 -78.9579 66 -79.1989 67 -79.0726 68 -76.8574 69 -77.2107 70 -77.6464 71 -77.0658 72 -78.6408 73 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206 -5.7240 2.00000 207 -5.6952 2.00000 208 -5.6727 2.00000 209 -5.6366 2.00000 210 -5.6116 2.00000 211 -5.6046 2.00000 212 -5.5844 2.00000 213 -5.5564 2.00000 214 -5.5197 2.00000 215 -5.4964 2.00000 216 -5.4814 2.00000 217 -5.4530 2.00000 218 -5.4278 2.00000 219 -5.4216 2.00000 220 -5.3876 2.00000 221 -5.3696 2.00000 222 -5.3360 2.00000 223 -5.3148 2.00000 224 -5.2678 2.00000 225 -5.2408 2.00000 226 -5.2262 2.00000 227 -5.1883 2.00000 228 -5.1641 2.00000 229 -5.1300 2.00000 230 -5.0519 2.00000 231 -5.0065 2.00000 232 -4.9559 2.00000 233 -4.9466 2.00000 234 -4.9194 2.00000 235 -4.8889 2.00000 236 -4.8315 2.00000 237 -4.7925 2.00000 238 -4.7749 2.00000 239 -4.7585 2.00000 240 -4.6586 2.00000 241 -4.6539 2.00000 242 -4.6351 2.00000 243 -4.6229 2.00000 244 -4.5983 2.00000 245 -4.5664 2.00000 246 -4.5452 2.00000 247 -4.4007 2.00000 248 -4.3852 2.00000 249 -4.3485 2.00000 250 -4.3359 2.00000 251 -4.2867 2.00000 252 -4.2681 2.00000 253 -4.2454 2.00000 254 -4.1762 2.00000 255 -4.1080 2.00000 256 -4.0948 2.00000 257 -4.0773 2.00000 258 -3.9359 2.00000 259 -3.9135 2.00000 260 -3.8899 2.00000 261 -3.8846 2.00000 262 -3.8661 2.00000 263 -3.7805 2.00000 264 -3.7626 2.00000 265 -3.7425 2.00000 266 -3.6773 2.00000 267 -3.6513 2.00000 268 -3.6277 2.00000 269 -3.6003 2.00000 270 -3.5796 2.00000 271 -3.5177 2.00000 272 -3.4929 2.00000 273 -3.4177 2.00000 274 -3.4016 2.00000 275 -3.3654 2.00000 276 -3.2742 2.00000 277 -3.0279 2.00000 278 -2.9413 2.00000 279 -2.8713 2.00000 280 -2.6138 2.00000 281 -0.2991 0.00000 282 -0.2024 0.00000 283 0.5017 0.00000 284 0.5499 0.00000 285 0.7475 0.00000 286 0.7996 0.00000 287 1.2655 0.00000 288 1.6567 0.00000 289 1.8082 0.00000 290 2.0946 0.00000 291 2.3417 0.00000 292 2.4724 0.00000 293 2.5170 0.00000 294 2.5412 0.00000 295 2.6238 0.00000 296 2.6471 0.00000 297 2.7692 0.00000 298 2.7877 0.00000 299 2.8823 0.00000 300 2.9345 0.00000 301 3.0156 0.00000 302 3.0381 0.00000 303 3.0770 0.00000 304 3.1453 0.00000 305 3.2184 0.00000 306 3.2269 0.00000 307 3.3230 0.00000 308 3.3644 0.00000 309 3.3771 0.00000 310 3.4261 0.00000 311 3.4563 0.00000 312 3.5310 0.00000 313 3.5980 0.00000 314 3.6558 0.00000 315 3.7002 0.00000 316 3.7248 0.00000 317 3.7497 0.00000 318 3.7812 0.00000 319 3.8112 0.00000 320 3.8338 0.00000 321 3.8595 0.00000 322 3.8795 0.00000 323 3.9499 0.00000 324 3.9812 0.00000 325 4.0225 0.00000 326 4.0275 0.00000 327 4.0573 0.00000 328 4.1022 0.00000 329 4.1605 0.00000 330 4.1702 0.00000 331 4.2011 0.00000 332 4.2187 0.00000 333 4.2482 0.00000 334 4.2709 0.00000 335 4.2806 0.00000 336 4.2875 0.00000 337 4.3348 0.00000 338 4.3522 0.00000 339 4.3589 0.00000 340 4.3850 0.00000 341 4.4388 0.00000 342 4.4785 0.00000 343 4.4805 0.00000 344 4.5473 0.00000 345 4.5539 0.00000 346 4.5948 0.00000 347 4.6192 0.00000 348 4.6244 0.00000 349 4.6712 0.00000 350 4.6802 0.00000 351 4.7012 0.00000 352 4.7279 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1169 2.00000 2 -31.7111 2.00000 3 -31.3379 2.00000 4 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7.02681 6.13645 9.52571 0.111209 -0.074585 -0.121661 0.85084 11.06602 6.01325 -0.054985 0.110411 0.170113 0.82639 5.04844 5.93633 0.085146 -0.029663 0.093777 2.84313 8.01441 3.06353 0.184158 -0.065434 0.079845 4.15730 4.03953 1.42882 -0.082706 -0.095462 0.023923 4.12315 11.91345 1.46096 0.041644 0.028751 0.079212 8.86026 4.07824 1.29102 0.045816 0.452017 -0.043342 8.87802 12.00870 1.39921 -0.058675 -0.013776 -0.077551 1.33332 5.40225 1.48967 0.540722 -0.073622 -0.205002 1.35474 10.71152 1.38247 -0.352121 0.151974 0.267270 8.80201 6.53000 1.28907 0.227722 -0.119628 0.169241 8.84548 9.52225 1.36325 0.466115 0.543228 0.169784 3.99685 1.56590 1.45152 -0.019909 0.080249 -0.238179 3.94921 14.33206 1.31621 0.315998 -0.179163 0.094736 6.13481 2.71213 1.78563 0.045851 -0.094399 -0.011142 6.15569 13.28897 1.69677 -0.262521 -0.208183 -0.210685 9.34987 5.32808 3.34143 -0.046684 0.053095 -0.277719 9.52392 10.66244 3.37146 0.043710 -0.009431 0.002870 4.45574 2.74103 3.52061 -0.052783 0.078337 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0.108055 1.51949 2.44697 4.95433 -0.078070 0.020865 -0.062581 1.55648 13.57853 4.91756 -0.188326 -0.085637 -0.155921 0.71449 1.93012 3.68955 -0.017558 0.009501 0.039900 0.67673 14.12726 3.72835 -0.024199 -0.067794 -0.016181 5.78448 5.93726 1.43443 -0.078649 -0.097951 -0.173313 5.82029 10.36721 1.31527 -0.265555 -0.096325 -0.237163 7.20296 6.34451 0.94464 -0.218451 -0.189089 -0.299491 7.16856 9.90419 0.82908 -0.201965 -0.172720 -0.202518 0.80576 2.04646 1.21940 0.041074 -0.100000 -0.144972 0.76706 14.19716 1.10320 -0.194279 0.103552 -0.071917 2.27482 1.84418 0.80852 0.012313 0.056029 -0.130213 2.29770 14.51713 0.93667 0.043927 -0.027693 -0.217060 7.49937 1.97290 4.03815 0.142343 0.016988 0.085859 7.50844 14.02773 3.97963 0.088743 0.129877 0.036094 7.02320 3.08705 3.09667 0.091704 -0.141749 0.321057 7.12773 12.92172 2.96992 0.039092 0.001157 0.017888 5.87719 0.00480 5.86330 0.003666 0.013595 0.040235 4.51027 -0.04350 6.69119 -0.081704 -0.067973 0.017698 ----------------------------------------------------------------------------------- total drift: -0.075117 0.011681 -0.070406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.4818599681 eV energy without entropy= -669.4818599681 energy(sigma->0) = -669.48185997 d Force = 0.5610369E-01[ 0.304E-02, 0.109E+00] d Energy = 0.5512438E-01 0.979E-03 d Force = 0.3948290E+02[ 0.397E+02, 0.392E+02] d Ewald = 0.3948330E+02-0.402E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9971282E-01 (-0.2940927E+01) number of electron 560.0000017 magnetization augmentation part 34.6967807 magnetization free energy = -0.659921954333E+03 energy without entropy= -0.659921954333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6128469E-01 (-0.7165415E-01) number of electron 560.0000017 magnetization augmentation part 34.6992021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 1.1366 free energy = -0.659983239027E+03 energy without entropy= -0.659983239027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6074822E-02 (-0.2162721E-02) number of electron 560.0000017 magnetization augmentation part 34.6933742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 1.0473 1.8238 free energy = -0.659977164205E+03 energy without entropy= -0.659977164205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1207902E-02 (-0.9111360E-03) number of electron 560.0000017 magnetization augmentation part 34.6946226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.1827 1.0191 1.0191 free energy = -0.659975956303E+03 energy without entropy= -0.659975956303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1013717E-03 (-0.1760186E-03) number of electron 560.0000017 magnetization augmentation part 34.6940983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.4081 1.0982 1.0982 0.8398 free energy = -0.659976057675E+03 energy without entropy= -0.659976057675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1312425E-03 (-0.2767693E-04) number of electron 560.0000017 magnetization augmentation part 34.6936496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.5064 1.3178 1.1865 0.9761 0.9761 free energy = -0.659976188917E+03 energy without entropy= -0.659976188917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1447331E-03 (-0.4936651E-05) number of electron 560.0000017 magnetization augmentation part 34.6937386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 2.7069 1.9739 1.1282 0.9231 0.9974 0.9974 free energy = -0.659976333650E+03 energy without entropy= -0.659976333650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1457887E-03 (-0.4943036E-05) number of electron 560.0000017 magnetization augmentation part 34.6937891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.7010 1.9197 1.0044 1.0044 1.2880 1.0579 0.8734 free energy = -0.659976479439E+03 energy without entropy= -0.659976479439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7683042E-04 (-0.1354010E-05) number of electron 560.0000017 magnetization augmentation part 34.6937891 magnetization free energy = -0.659976556270E+03 energy without entropy= -0.659976556270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4331 2 -39.0085 3 -38.2271 4 -38.0717 5 -38.1552 6 -37.9812 7 -38.3514 8 -38.6360 9 -42.1686 10 -42.4318 11 -44.1247 12 -43.9908 13 -45.0184 14 -44.9535 15 -44.2786 16 -44.1388 17 -97.6014 18 -97.7986 19 -98.7609 20 -98.6993 21 -99.1598 22 -99.0866 23 -97.4218 24 -97.6413 25 -97.8579 26 -96.7732 27 -96.0466 28 -96.4618 29 -96.5485 30 -96.1845 31 -96.8538 32 -96.4915 33 -78.6690 34 -77.8778 35 -77.0232 36 -77.8569 37 -77.5136 38 -77.0434 39 -77.0195 40 -77.3711 41 -78.9063 42 -78.8307 43 -78.0707 44 -78.7251 45 -77.3528 46 -77.5282 47 -78.1128 48 -78.1584 49 -80.2661 50 -79.7999 51 -78.3655 52 -78.6924 53 -75.8071 54 -78.5417 55 -79.6753 56 -76.8358 57 -78.6748 58 -79.0578 59 -79.5255 60 -76.8408 61 -77.7037 62 -79.0003 63 -78.2253 64 -78.3144 65 -78.9431 66 -79.2462 67 -79.1633 68 -76.9058 69 -77.2189 70 -77.6754 71 -77.1079 72 -78.7030 73 -78.7012 74 -76.9608 75 -77.1429 76 -76.5399 77 -76.2309 78 -78.2993 79 -77.9966 80 -79.3022 81 -76.8036 82 -76.2534 83 -79.2812 84 -78.1401 85 -77.9225 86 -77.4394 87 -43.2728 88 -44.1122 89 -42.1938 90 -43.9183 91 -41.5501 92 -41.9333 93 -41.7809 94 -42.2261 95 -39.8631 96 -41.7848 97 -39.6265 98 -41.5006 99 -43.0357 100 -40.8925 101 -42.8130 102 -40.8842 103 -42.3448 104 -42.5426 105 -41.9908 106 -42.8411 107 -42.9953 108 -42.8217 109 -40.4627 110 -40.7620 111 -39.9852 112 -40.4849 113 -41.4456 114 -40.9807 115 -41.6694 116 -41.2863 117 -42.4049 118 -40.7234 119 -42.5969 120 -40.9403 121 -40.5436 122 -42.7515 123 -39.9435 124 -42.1653 125 -41.4790 126 -41.4444 127 -41.5048 128 -40.9509 129 -41.0194 130 -41.3255 E-fermi : -2.3373 XC(G=0): -4.1539 alpha+bet : -3.3226 Fermi energy: -2.3372773050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1494 2.00000 2 -31.7464 2.00000 3 -31.3749 2.00000 4 -31.0904 2.00000 5 -30.9610 2.00000 6 -30.8736 2.00000 7 -30.8017 2.00000 8 -30.7119 2.00000 9 -27.4931 2.00000 10 -27.4369 2.00000 11 -27.0884 2.00000 12 -27.0170 2.00000 13 -26.1174 2.00000 14 -26.0016 2.00000 15 -25.9199 2.00000 16 -25.7987 2.00000 17 -24.8891 2.00000 18 -24.5654 2.00000 19 -24.2810 2.00000 20 -24.0354 2.00000 21 -23.9201 2.00000 22 -23.8598 2.00000 23 -23.7967 2.00000 24 -23.5558 2.00000 25 -23.4332 2.00000 26 -23.4137 2.00000 27 -23.3537 2.00000 28 -23.3315 2.00000 29 -23.2760 2.00000 30 -23.2505 2.00000 31 -23.1764 2.00000 32 -23.1584 2.00000 33 -23.1519 2.00000 34 -23.0202 2.00000 35 -22.9793 2.00000 36 -22.9708 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0.447E+00 -.120E-03 0.229E-03 -.120E-02 ----------------------------------------------------------------------------------------------- 0.249E+02 0.309E+01 -.750E+01 -.469E-12 -.516E-12 -.240E-11 -.250E+02 -.307E+01 0.756E+01 0.514E-02 -.117E-01 -.125E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22211 8.08003 3.97958 -0.053945 0.007316 -0.016785 4.82667 7.99047 6.07516 0.055610 -0.024512 0.097384 5.64557 13.17863 5.93022 0.064148 0.006795 0.006465 5.64967 2.92176 6.13157 -0.080454 0.008252 -0.040458 0.01257 -0.03881 6.25677 0.105235 0.093551 -0.007681 3.75404 0.01084 3.65871 -0.085689 -0.105019 0.083837 2.85421 4.75344 3.82057 -0.130318 0.247803 0.118673 2.88537 11.26755 4.04654 -0.026166 -0.139004 0.235409 8.98754 12.09665 4.95681 -0.019435 0.009699 0.026972 8.97254 3.95044 4.96928 -0.037233 -0.000598 -0.017000 2.38824 12.22297 0.79653 0.023350 0.132572 -0.000765 1.30141 3.81276 9.13046 0.040342 -0.168722 -0.028409 0.24645 8.03154 0.74502 0.235136 -0.059460 -0.070852 3.42411 8.04325 9.22659 -0.302799 0.072763 -0.066543 7.00558 3.95166 0.72608 -0.167658 -0.136069 0.083357 6.10475 12.15163 9.30667 0.349064 0.245300 -0.005369 8.55820 13.31251 7.97832 -0.552246 -0.522135 -0.236769 8.43497 2.75283 8.04551 0.085394 0.088437 -0.342873 3.69512 10.79106 8.06265 0.022645 -0.068931 -0.296580 3.76070 5.23925 8.04015 -0.057531 -0.054214 0.283220 -0.05113 5.27116 1.87275 0.088420 0.200819 0.088723 9.51507 10.81618 1.90096 0.192950 0.155457 -0.270479 4.59667 2.76316 2.03619 0.103231 0.452522 0.229872 4.72926 13.24770 1.99741 -0.062159 0.156480 0.073094 1.59158 8.02759 5.91179 0.043750 0.042277 -0.192295 7.75016 8.13118 7.12631 0.101774 0.038850 -0.067902 2.78587 14.21032 6.18977 -0.018839 0.072161 0.065047 2.70887 1.95330 6.41138 -0.085189 -0.012848 -0.055406 6.97779 0.00158 4.22992 -0.050598 -0.074159 -0.042508 0.66869 -0.08407 2.94510 -0.006830 0.071601 -0.064596 5.64192 6.25399 3.53277 -0.007031 -0.039758 0.076144 5.55125 9.72433 3.74967 -0.051235 0.081015 -0.035289 4.33279 12.01485 8.65516 -0.150309 -0.236502 0.036350 4.35737 4.04235 8.58781 0.026875 0.217387 0.001938 9.01897 11.99804 8.48733 0.115751 0.383333 -0.291046 9.11025 4.07753 8.51929 0.013882 -0.187824 -0.036032 7.05609 13.38960 8.30366 0.163354 0.101461 -0.196732 7.03385 2.75871 8.38881 0.032969 0.173385 0.031932 9.22072 14.48596 8.52906 0.000399 -0.099325 0.086004 9.19513 1.63766 8.65584 -0.243742 -0.075025 -0.222836 4.44246 9.57831 8.75644 -0.132050 -0.011044 -0.162994 4.39235 6.52342 8.65292 -0.291903 -0.266022 -0.065126 2.29280 10.65352 8.41216 0.087976 0.109379 0.003344 2.28359 5.32797 8.50371 0.366447 0.020202 -0.355745 8.60165 13.39678 6.46296 0.123534 -0.123639 0.354518 8.62713 2.71053 6.53769 0.012694 -0.094656 0.468013 3.99600 10.72657 6.62485 0.077235 -0.082563 0.336973 3.85927 5.38832 6.58907 -0.075999 -0.023756 -0.103840 1.49452 7.96095 8.97541 -0.096268 -0.065716 -0.052885 2.15941 8.11465 0.68401 0.168538 0.042699 0.084298 7.55933 10.77364 5.64345 -0.010247 0.053225 -0.029935 7.53544 5.30474 5.65866 -0.034980 -0.008626 -0.024055 2.18012 14.06180 9.40285 0.054771 -0.025521 -0.097308 2.00762 2.01490 9.29269 -0.031879 -0.262865 0.112877 6.85463 10.31754 9.43129 0.015992 0.049339 -0.041675 7.03699 6.14563 9.52640 0.095718 0.000651 0.048917 0.84954 11.06770 6.01613 -0.082457 0.074474 -0.006451 0.82748 5.05142 5.93198 0.036913 -0.113340 0.001124 2.84574 8.01202 3.06364 0.135680 -0.056556 0.125125 4.17098 4.04966 1.42719 -0.018083 -0.492452 0.213835 4.12662 11.90930 1.46636 0.118828 0.022454 0.129378 8.85981 4.08528 1.28743 -0.040730 0.278576 -0.088142 8.88489 12.01252 1.39849 0.014025 -0.295351 0.040514 1.33768 5.41107 1.48945 -0.153906 -0.124606 0.008338 1.35654 10.71382 1.38068 -0.395541 0.027676 0.354852 8.80238 6.53047 1.28808 0.136783 0.014248 0.171937 8.85221 9.52982 1.36950 0.310904 0.122820 -0.025731 3.99175 1.56798 1.45220 -0.030411 0.098644 -0.221433 3.94837 14.32128 1.31099 0.323798 -0.086092 0.131675 6.13319 2.70446 1.79431 0.086841 -0.147824 -0.009580 6.15581 13.29103 1.69740 -0.129435 -0.192339 -0.191825 9.34501 5.32187 3.33938 -0.097552 0.104056 -0.136759 9.51956 10.66027 3.37064 0.103742 -0.010321 0.171454 4.44912 2.73936 3.52522 -0.037474 0.089242 -0.308539 4.46141 13.28664 3.46081 0.024964 0.053811 -0.202473 6.87796 0.16654 0.76341 0.208674 0.033704 -0.000333 6.34579 -0.20863 9.49226 -0.254433 -0.034256 0.089939 0.88573 2.74557 4.22766 -0.048452 0.017417 -0.042749 0.88207 13.27454 4.20867 0.101113 -0.057055 -0.125641 6.39094 5.81921 0.64872 -0.000881 0.048720 -0.068380 6.21036 9.81055 0.60557 -0.071200 -0.004517 -0.127736 1.39526 2.13107 0.44987 0.057433 -0.023332 -0.049125 1.54834 13.95239 0.57697 -0.263175 0.132953 0.040359 7.58510 2.95589 3.91596 0.001300 -0.167344 0.238396 7.57389 13.04710 3.85840 0.059384 0.089306 0.110138 5.47968 0.02870 6.77735 0.010621 0.089252 0.016111 1.36428 8.01103 7.98674 -0.155884 -0.071815 -0.208338 0.62814 8.17546 9.34826 -0.130725 0.142293 0.231383 2.48264 8.06058 1.68685 -0.109669 0.083522 -0.301033 2.90619 7.85228 0.12907 -0.023583 -0.179092 -0.137463 6.83821 10.48488 5.00601 -0.021062 0.020677 0.012727 6.86806 5.59712 4.97274 -0.005923 0.007610 0.017367 7.71927 9.98331 6.22726 0.007169 0.049064 0.011801 7.67988 6.06946 6.26716 -0.000109 0.005500 0.001597 2.48224 13.86613 8.49222 0.138291 0.073286 0.148683 2.54007 1.85684 8.46323 0.242432 -0.012519 0.030349 1.22055 14.21335 9.24797 0.108245 0.030674 0.175749 1.13930 1.54045 9.05562 0.145348 0.084276 0.319697 7.69590 10.22579 8.93466 0.110540 0.127865 0.040031 7.61028 5.63958 8.92275 0.129151 -0.172501 0.175246 6.19781 9.70066 9.00944 0.042513 0.050802 0.166368 6.18587 6.18591 9.04910 0.023516 0.030093 0.190939 0.90094 10.08667 5.98798 0.047519 -0.032389 0.091486 0.92360 6.03193 5.92243 0.021564 0.154652 -0.058661 1.04279 11.30664 6.95263 -0.064672 -0.032153 -0.022869 1.13012 4.79869 6.82632 -0.016541 0.090942 -0.184797 2.42341 8.02769 3.96055 0.056619 0.015323 -0.012647 3.82545 8.08314 3.15381 0.074818 0.103100 0.229066 6.69518 0.02640 1.71466 -0.075580 0.104355 -0.161315 7.78903 -0.15597 0.68565 0.161469 -0.117608 -0.065103 6.29431 -0.05463 8.52252 0.001814 -0.160592 0.142061 5.51228 0.18472 9.80046 0.014520 0.108083 0.101567 1.51657 2.44680 4.95298 -0.025769 -0.001910 -0.011363 1.55315 13.57566 4.91331 -0.078195 -0.020175 -0.053899 0.71387 1.92889 3.69002 -0.024239 -0.045407 0.000389 0.67432 14.12630 3.72789 -0.017177 -0.012354 -0.046958 5.77860 5.94470 1.42577 -0.194247 -0.097378 -0.017034 5.80932 10.36769 1.29887 -0.322560 0.008412 -0.102633 7.19249 6.34102 0.93631 0.010933 0.005233 -0.196252 7.15740 9.90359 0.81767 -0.031601 -0.134655 -0.140348 0.80868 2.03802 1.21730 -0.082716 -0.112076 -0.009289 0.76553 14.21713 1.09924 -0.257031 0.087820 -0.026911 2.27307 1.85099 0.79834 -0.035150 0.074882 -0.160830 2.29203 14.52233 0.92911 0.138118 0.049789 -0.170862 7.50481 1.96904 4.04181 0.122324 0.021770 0.068252 7.51224 14.03040 3.97866 0.094220 -0.017617 0.020191 7.01929 3.07983 3.10648 -0.098889 -0.099958 0.050839 7.12816 12.92390 2.96938 0.027181 -0.017241 -0.030448 5.87682 0.00546 5.86340 -0.032734 0.014822 0.132365 4.50814 -0.04702 6.69107 -0.025973 -0.065590 0.028033 ----------------------------------------------------------------------------------- total drift: -0.087261 0.014986 -0.072633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.6334760308 eV energy without entropy= -669.6334760308 energy(sigma->0) = -669.63347603 d Force = 0.1514043E+00[ 0.952E-01, 0.208E+00] d Energy = 0.1516161E+00-0.212E-03 d Force =-0.1534163E+02[-0.152E+02,-0.154E+02] d Ewald =-0.1534203E+02 0.396E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.151616 1 .order -0.151404 -0.207609 -0.095200 (g-gl).g = 0.757E+00 g.g = 0.743E+00 gl.gl = 0.126E+01 g(Force) = 0.743E+00 g(Stress)= 0.000E+00 ortho = 0.158E-01 gamma = 0.60192 trial = 0.27603 opt step = 0.50980 (harmonic = 0.50980) maximal distance =0.03687951 next E = -669.673577 (d E = -0.19172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3700878E-02 (-0.2109797E+01) number of electron 560.0000018 magnetization augmentation part 34.7170466 magnetization free energy = -0.659980180317E+03 energy without entropy= -0.659980180317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4366522E-01 (-0.5137407E-01) number of electron 560.0000018 magnetization augmentation part 34.7188347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 1.1308 free energy = -0.660023845542E+03 energy without entropy= -0.660023845542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4399223E-02 (-0.1538233E-02) number of electron 560.0000018 magnetization augmentation part 34.7143460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0439 1.8408 free energy = -0.660019446319E+03 energy without entropy= -0.660019446319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9141419E-03 (-0.6764050E-03) number of electron 560.0000018 magnetization augmentation part 34.7152695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 2.1903 1.0093 1.0093 free energy = -0.660018532177E+03 energy without entropy= -0.660018532177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7270114E-04 (-0.1283227E-03) number of electron 560.0000018 magnetization augmentation part 34.7148408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.4224 1.0925 1.0925 0.8437 free energy = -0.660018604878E+03 energy without entropy= -0.660018604878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1076512E-03 (-0.2234214E-04) number of electron 560.0000018 magnetization augmentation part 34.7144426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.5185 1.2300 1.2300 0.9771 0.9771 free energy = -0.660018712530E+03 energy without entropy= -0.660018712530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1163428E-03 (-0.3616565E-05) number of electron 560.0000018 magnetization augmentation part 34.7145078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 2.7186 1.9459 1.1264 0.9181 0.9987 0.9987 free energy = -0.660018828872E+03 energy without entropy= -0.660018828872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1250246E-03 (-0.3853905E-05) number of electron 560.0000018 magnetization augmentation part 34.7145410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.7060 1.9306 0.9946 0.9946 1.2184 1.0432 0.8773 free energy = -0.660018953897E+03 energy without entropy= -0.660018953897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6296663E-04 (-0.1060555E-05) number of electron 560.0000018 magnetization augmentation part 34.7145410 magnetization free energy = -0.660019016864E+03 energy without entropy= -0.660019016864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4620 2 -39.0395 3 -38.2465 4 -38.0823 5 -38.1903 6 -38.0149 7 -38.3558 8 -38.6686 9 -42.2164 10 -42.4766 11 -44.1005 12 -43.9730 13 -45.0812 14 -45.0105 15 -44.3012 16 -44.0806 17 -97.5913 18 -97.7945 19 -98.7720 20 -98.7021 21 -99.1809 22 -99.0961 23 -97.4471 24 -97.6586 25 -97.8743 26 -96.7872 27 -96.0657 28 -96.4749 29 -96.5869 30 -96.2125 31 -96.8583 32 -96.5092 33 -78.6333 34 -77.8729 35 -76.9911 36 -77.8164 37 -77.4086 38 -77.0508 39 -77.0435 40 -77.3586 41 -78.9633 42 -78.9049 43 -77.9901 44 -78.6978 45 -77.4346 46 -77.5701 47 -78.2087 48 -78.1389 49 -80.2629 50 -79.8287 51 -78.3982 52 -78.7097 53 -75.8200 54 -78.5752 55 -79.6707 56 -76.8653 57 -78.6965 58 -79.0840 59 -79.5126 60 -76.8114 61 -77.6819 62 -79.0477 63 -78.1721 64 -78.2428 65 -78.9316 66 -79.2880 67 -79.2429 68 -76.9472 69 -77.2261 70 -77.7017 71 -77.1446 72 -78.7571 73 -78.7314 74 -77.0009 75 -77.1962 76 -76.5719 77 -76.2321 78 -78.3267 79 -78.0444 80 -79.3468 81 -76.8503 82 -76.2720 83 -79.2774 84 -78.1915 85 -77.9571 86 -77.4500 87 -43.2902 88 -44.1463 89 -42.2511 90 -43.9753 91 -41.6082 92 -41.9468 93 -41.8323 94 -42.2478 95 -39.8482 96 -41.8345 97 -39.6412 98 -41.6384 99 -43.0238 100 -40.9367 101 -42.8281 102 -40.9513 103 -42.3603 104 -42.5882 105 -42.0301 106 -42.8789 107 -42.9818 108 -42.8203 109 -40.4834 110 -40.8060 111 -39.9609 112 -40.4656 113 -41.4868 114 -41.0751 115 -41.7115 116 -41.3409 117 -42.4871 118 -40.7954 119 -42.7314 120 -41.0356 121 -40.5984 122 -42.7586 123 -39.9509 124 -42.2180 125 -41.5235 126 -41.4438 127 -41.6401 128 -40.9929 129 -41.0163 130 -41.3241 E-fermi : -2.3507 XC(G=0): -4.1586 alpha+bet : -3.3226 Fermi energy: -2.3507113433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1785 2.00000 2 -31.7776 2.00000 3 -31.4075 2.00000 4 -31.0945 2.00000 5 -30.9808 2.00000 6 -30.9088 2.00000 7 -30.8126 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-11.94401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56014 -10.39663 -8.10797 0.39738 -0.24347 0.38668 ------------------------------------------------------------------------------------- Total 13.37074 2.50091 4.87061 0.65241 0.37694 1.47575 in kB 6.04168 1.13005 2.20083 0.29480 0.17032 0.66683 external pressure = 3.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.21707 8.08191 3.98230 -0.046493 0.004457 -0.019489 4.83149 7.98820 6.07602 0.055882 -0.040176 0.085845 5.64740 13.18439 5.92640 0.067396 0.005375 0.019315 5.64899 2.91711 6.13316 -0.091600 0.023027 -0.038605 0.01543 -0.03801 6.26174 0.112865 0.101246 -0.006102 3.75264 0.00893 3.65712 -0.092095 -0.108001 0.082834 2.85078 4.75632 3.82291 -0.118305 0.248539 0.101397 2.88566 11.26663 4.05817 -0.016184 -0.139487 0.218480 8.98730 12.09355 4.94935 -0.000312 0.013184 0.055332 8.97134 3.95160 4.96479 -0.042038 -0.012087 0.008319 2.38990 12.22372 0.81128 0.001801 0.246819 -0.047612 1.30542 3.81030 9.11573 0.008175 -0.248121 -0.006626 0.25784 8.03208 0.75376 0.225450 -0.068325 -0.058824 3.41598 8.04450 9.21516 -0.331066 0.056090 -0.080292 7.00565 3.94889 0.73709 -0.246139 -0.136930 0.056753 6.10058 12.15563 9.29848 0.498595 0.339949 -0.012278 8.56518 13.31362 7.96817 -1.020162 -0.837773 0.240061 8.43292 2.75047 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13.39847 8.29626 0.240863 0.039381 -0.253508 7.03364 2.75853 8.38553 -0.083517 0.155660 0.034525 9.22146 14.47945 8.52994 0.200243 0.061414 0.127365 9.19412 1.64236 8.65977 -0.251359 -0.146091 -0.269444 4.44164 9.58119 8.75928 -0.013950 -0.171292 -0.168604 4.38717 6.51688 8.64800 -0.135387 0.072522 0.138723 2.29022 10.64583 8.41407 0.605989 0.144997 -0.192294 2.28445 5.32739 8.50534 0.397099 0.078525 -0.396558 8.60730 13.39842 6.46248 0.200715 -0.128120 0.021210 8.62748 2.71342 6.53949 0.034066 -0.145361 0.271303 4.00090 10.73177 6.62943 0.173681 -0.161843 -0.058047 3.86426 5.38996 6.58984 -0.103557 -0.059071 -0.091620 1.48239 7.95945 8.96916 0.083431 -0.133169 -0.038507 2.17140 8.11661 0.68247 -0.011034 0.107304 0.064098 7.55918 10.77285 5.64161 0.039552 0.186876 -0.042340 7.53435 5.30498 5.65824 -0.029610 -0.023181 -0.035814 2.18791 14.06627 9.41026 0.053710 -0.025914 -0.201188 2.00869 2.00568 9.29293 0.220974 -0.037175 0.239182 6.85734 10.32670 9.43048 0.016493 -0.031974 -0.058529 7.04562 6.15341 9.52698 0.082001 0.070352 0.166200 0.84843 11.06913 6.01856 -0.114867 0.036754 -0.154054 0.82841 5.05395 5.92830 -0.011644 -0.190616 -0.061957 2.84796 8.01000 3.06374 0.088140 -0.050906 0.161116 4.18257 4.05824 1.42582 0.037456 -0.828561 0.393178 4.12956 11.90579 1.47093 0.166127 0.021945 0.161329 8.85942 4.09124 1.28439 -0.112166 0.151431 -0.143977 8.89070 12.01576 1.39788 0.084798 -0.518483 0.138871 1.34138 5.41854 1.48927 -0.679747 -0.163184 0.173115 1.35806 10.71577 1.37917 -0.437084 -0.075969 0.439565 8.80268 6.53087 1.28724 0.059766 0.135159 0.171023 8.85791 9.53622 1.37479 0.160936 -0.287136 -0.216579 3.98744 1.56974 1.45278 -0.025966 0.097673 -0.207240 3.94765 14.31215 1.30656 0.332333 -0.043351 0.161058 6.13182 2.69796 1.80167 0.123552 -0.186909 -0.027357 6.15592 13.29277 1.69793 -0.013809 -0.184853 -0.177573 9.34089 5.31660 3.33765 -0.140361 0.146432 -0.018796 9.51586 10.65844 3.36994 0.139220 -0.019782 0.309905 4.44351 2.73794 3.52912 -0.040943 0.087902 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----------------------------------------------------------------------------------- total drift: -0.063618 -0.009266 -0.081473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.6735622578 eV energy without entropy= -669.6735622578 energy(sigma->0) = -669.67356226 d Force = 0.3988429E-01[-0.858E-03, 0.806E-01] d Energy = 0.4008623E-01-0.202E-03 d Force =-0.1283669E+02[-0.128E+02,-0.129E+02] d Ewald =-0.1283686E+02 0.169E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1022621E+00 (-0.3153605E+01) number of electron 560.0000025 magnetization augmentation part 34.7529803 magnetization free energy = -0.660121216008E+03 energy without entropy= -0.660121216008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6443513E-01 (-0.7498165E-01) number of electron 560.0000024 magnetization augmentation part 34.7424912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 1.0840 free energy = -0.660185651137E+03 energy without entropy= -0.660185651137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5457101E-02 (-0.2179508E-02) number of electron 560.0000024 magnetization augmentation part 34.7443879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 1.0318 1.9699 free energy = -0.660180194036E+03 energy without entropy= -0.660180194036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8746385E-03 (-0.1172165E-02) number of electron 560.0000024 magnetization augmentation part 34.7494298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.2195 0.9919 0.9919 free energy = -0.660179319398E+03 energy without entropy= -0.660179319398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2322120E-04 (-0.2138570E-03) number of electron 560.0000024 magnetization augmentation part 34.7468294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 2.4777 1.0988 1.0988 0.8232 free energy = -0.660179342619E+03 energy without entropy= -0.660179342619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1378725E-03 (-0.5263998E-04) number of electron 560.0000024 magnetization augmentation part 34.7456985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.5552 1.1159 1.1159 0.9543 0.9543 free energy = -0.660179480491E+03 energy without entropy= -0.660179480491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8613395E-04 (-0.5145926E-05) number of electron 560.0000024 magnetization augmentation part 34.7456985 magnetization free energy = -0.660179566625E+03 energy without entropy= -0.660179566625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4572 2 -39.0428 3 -38.2633 4 -38.0735 5 -38.1860 6 -38.0279 7 -38.3840 8 -38.6820 9 -42.2173 10 -42.4998 11 -44.1297 12 -43.9884 13 -45.1078 14 -45.0239 15 -44.2845 16 -44.1002 17 -97.5734 18 -97.7686 19 -98.7667 20 -98.6815 21 -99.1902 22 -99.0897 23 -97.4579 24 -97.6701 25 -97.8905 26 -96.7952 27 -96.0691 28 -96.4884 29 -96.5836 30 -96.2328 31 -96.8600 32 -96.5103 33 -78.6044 34 -77.8745 35 -77.0456 36 -77.7993 37 -77.4558 38 -76.9952 39 -76.8893 40 -77.3128 41 -78.9546 42 -78.9132 43 -78.0168 44 -78.7077 45 -77.4556 46 -77.6161 47 -78.2169 48 -78.0630 49 -80.2675 50 -79.9041 51 -78.4062 52 -78.7141 53 -75.8173 54 -78.6091 55 -79.6891 56 -76.8800 57 -78.7156 58 -79.1062 59 -79.4863 60 -76.8969 61 -77.6744 62 -78.9985 63 -78.2265 64 -78.3205 65 -78.9813 66 -79.2958 67 -79.2196 68 -76.8660 69 -77.2770 70 -77.7144 71 -77.1431 72 -78.7624 73 -78.6521 74 -77.0438 75 -77.2264 76 -76.5875 77 -76.2503 78 -78.3331 79 -78.0699 80 -79.3649 81 -76.8734 82 -76.2750 83 -79.2938 84 -78.2046 85 -77.9695 86 -77.4535 87 -43.2814 88 -44.1072 89 -42.3774 90 -44.0136 91 -41.6290 92 -41.9534 93 -41.8364 94 -42.2502 95 -39.8807 96 -41.8563 97 -39.6312 98 -41.7530 99 -43.0355 100 -40.9210 101 -42.8708 102 -40.9762 103 -42.3641 104 -42.5691 105 -42.0533 106 -42.9444 107 -42.9807 108 -42.8032 109 -40.5203 110 -40.8028 111 -39.9892 112 -40.4941 113 -41.4914 114 -41.1260 115 -41.7153 116 -41.3639 117 -42.5012 118 -40.7863 119 -42.7853 120 -41.0574 121 -40.5676 122 -42.7744 123 -39.9722 124 -42.2449 125 -41.5722 126 -41.4663 127 -41.6233 128 -40.9808 129 -41.0368 130 -41.3161 E-fermi : -2.3396 XC(G=0): -4.1480 alpha+bet : -3.3226 Fermi energy: -2.3395784357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.7893 2.00000 53 -21.7780 2.00000 54 -21.6527 2.00000 55 -21.6379 2.00000 56 -21.6256 2.00000 57 -21.5980 2.00000 58 -21.5636 2.00000 59 -21.3263 2.00000 60 -20.9910 2.00000 61 -20.9555 2.00000 62 -20.5450 2.00000 63 -17.5204 2.00000 64 -16.5837 2.00000 65 -16.4331 2.00000 66 -16.2766 2.00000 67 -16.2546 2.00000 68 -16.1466 2.00000 69 -15.8307 2.00000 70 -15.7581 2.00000 71 -15.6786 2.00000 72 -15.6368 2.00000 73 -15.5959 2.00000 74 -15.3127 2.00000 75 -15.2589 2.00000 76 -15.2022 2.00000 77 -15.0003 2.00000 78 -14.9679 2.00000 79 -14.8630 2.00000 80 -14.6836 2.00000 81 -14.6548 2.00000 82 -14.6173 2.00000 83 -14.5839 2.00000 84 -14.5022 2.00000 85 -14.4744 2.00000 86 -14.4214 2.00000 87 -14.3987 2.00000 88 -14.3782 2.00000 89 -14.3697 2.00000 90 -14.3154 2.00000 91 -14.2968 2.00000 92 -14.2744 2.00000 93 -14.2660 2.00000 94 -14.2292 2.00000 95 -13.5629 2.00000 96 -13.3545 2.00000 97 -13.1458 2.00000 98 -12.9609 2.00000 99 -12.8739 2.00000 100 -12.7189 2.00000 101 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2.9331 0.00000 301 2.9926 0.00000 302 3.0640 0.00000 303 3.1124 0.00000 304 3.1540 0.00000 305 3.2395 0.00000 306 3.2548 0.00000 307 3.3330 0.00000 308 3.3808 0.00000 309 3.3943 0.00000 310 3.4392 0.00000 311 3.4835 0.00000 312 3.5390 0.00000 313 3.6178 0.00000 314 3.6664 0.00000 315 3.7248 0.00000 316 3.7398 0.00000 317 3.7727 0.00000 318 3.7973 0.00000 319 3.8118 0.00000 320 3.8414 0.00000 321 3.8628 0.00000 322 3.8825 0.00000 323 3.9323 0.00000 324 3.9799 0.00000 325 4.0328 0.00000 326 4.0673 0.00000 327 4.0841 0.00000 328 4.1251 0.00000 329 4.1602 0.00000 330 4.1923 0.00000 331 4.1957 0.00000 332 4.2321 0.00000 333 4.2528 0.00000 334 4.2725 0.00000 335 4.2832 0.00000 336 4.2917 0.00000 337 4.3185 0.00000 338 4.3442 0.00000 339 4.3679 0.00000 340 4.3995 0.00000 341 4.4284 0.00000 342 4.4749 0.00000 343 4.4926 0.00000 344 4.5374 0.00000 345 4.5434 0.00000 346 4.5800 0.00000 347 4.6280 0.00000 348 4.6576 0.00000 349 4.6687 0.00000 350 4.6780 0.00000 351 4.6926 0.00000 352 4.7289 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1740 2.00000 2 -31.7810 2.00000 3 -31.4209 2.00000 4 -31.1220 2.00000 5 -30.9979 2.00000 6 -30.9044 2.00000 7 -30.8044 2.00000 8 -30.7583 2.00000 9 -27.5609 2.00000 10 -27.5401 2.00000 11 -27.1495 2.00000 12 -27.1181 2.00000 13 -26.1815 2.00000 14 -26.0997 2.00000 15 -25.9799 2.00000 16 -25.8309 2.00000 17 -24.8881 2.00000 18 -24.6581 2.00000 19 -24.2994 2.00000 20 -24.1413 2.00000 21 -23.9451 2.00000 22 -23.8828 2.00000 23 -23.8540 2.00000 24 -23.5734 2.00000 25 -23.5373 2.00000 26 -23.4493 2.00000 27 -23.4317 2.00000 28 -23.3733 2.00000 29 -23.3345 2.00000 30 -23.3106 2.00000 31 -23.2280 2.00000 32 -23.2025 2.00000 33 -23.1647 2.00000 34 -23.1110 2.00000 35 -23.0543 2.00000 36 -23.0318 2.00000 37 -23.0092 2.00000 38 -22.9479 2.00000 39 -22.9010 2.00000 40 -22.8387 2.00000 41 -22.8008 2.00000 42 -22.7346 2.00000 43 -22.6242 2.00000 44 -22.1220 2.00000 45 -22.0779 2.00000 46 -22.0270 2.00000 47 -22.0023 2.00000 48 -21.9476 2.00000 49 -21.9017 2.00000 50 -21.9007 2.00000 51 -21.8597 2.00000 52 -21.7892 2.00000 53 -21.7763 2.00000 54 -21.6528 2.00000 55 -21.6397 2.00000 56 -21.6266 2.00000 57 -21.5979 2.00000 58 -21.5636 2.00000 59 -21.3263 2.00000 60 -20.9910 2.00000 61 -20.9555 2.00000 62 -20.5451 2.00000 63 -17.5217 2.00000 64 -16.5842 2.00000 65 -16.4265 2.00000 66 -16.2766 2.00000 67 -16.2574 2.00000 68 -16.1493 2.00000 69 -15.8222 2.00000 70 -15.7567 2.00000 71 -15.6784 2.00000 72 -15.6371 2.00000 73 -15.5981 2.00000 74 -15.3146 2.00000 75 -15.2605 2.00000 76 -15.2027 2.00000 77 -15.0003 2.00000 78 -14.9680 2.00000 79 -14.8628 2.00000 80 -14.6844 2.00000 81 -14.6553 2.00000 82 -14.6171 2.00000 83 -14.5841 2.00000 84 -14.5023 2.00000 85 -14.4775 2.00000 86 -14.4220 2.00000 87 -14.3967 2.00000 88 -14.3815 2.00000 89 -14.3694 2.00000 90 -14.3151 2.00000 91 -14.2971 2.00000 92 -14.2742 2.00000 93 -14.2659 2.00000 94 -14.2307 2.00000 95 -13.5614 2.00000 96 -13.3527 2.00000 97 -13.1441 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146 -8.9454 2.00000 147 -8.8936 2.00000 148 -8.8534 2.00000 149 -8.8014 2.00000 150 -8.7273 2.00000 151 -8.6669 2.00000 152 -8.6321 2.00000 153 -8.6181 2.00000 154 -8.4815 2.00000 155 -8.3573 2.00000 156 -8.3172 2.00000 157 -8.3138 2.00000 158 -8.2233 2.00000 159 -8.1291 2.00000 160 -8.0946 2.00000 161 -8.0343 2.00000 162 -8.0126 2.00000 163 -7.9704 2.00000 164 -7.9488 2.00000 165 -7.9195 2.00000 166 -7.7342 2.00000 167 -7.7260 2.00000 168 -7.6809 2.00000 169 -7.5315 2.00000 170 -7.3731 2.00000 171 -7.3636 2.00000 172 -7.3399 2.00000 173 -7.2109 2.00000 174 -7.1450 2.00000 175 -7.0914 2.00000 176 -7.0606 2.00000 177 -7.0272 2.00000 178 -7.0127 2.00000 179 -6.9846 2.00000 180 -6.9528 2.00000 181 -6.8033 2.00000 182 -6.7681 2.00000 183 -6.7309 2.00000 184 -6.6965 2.00000 185 -6.6780 2.00000 186 -6.6412 2.00000 187 -6.6004 2.00000 188 -6.5822 2.00000 189 -6.5386 2.00000 190 -6.5000 2.00000 191 -6.4646 2.00000 192 -6.3122 2.00000 193 -6.2908 2.00000 194 -6.2700 2.00000 195 -6.2285 2.00000 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246 -4.5429 2.00000 247 -4.4563 2.00000 248 -4.4390 2.00000 249 -4.4134 2.00000 250 -4.3852 2.00000 251 -4.3351 2.00000 252 -4.3265 2.00000 253 -4.3040 2.00000 254 -4.2282 2.00000 255 -4.1557 2.00000 256 -4.1337 2.00000 257 -4.1037 2.00000 258 -3.9821 2.00000 259 -3.9502 2.00000 260 -3.9197 2.00000 261 -3.9061 2.00000 262 -3.8708 2.00000 263 -3.8481 2.00000 264 -3.8204 2.00000 265 -3.8052 2.00000 266 -3.7355 2.00000 267 -3.6770 2.00000 268 -3.6553 2.00000 269 -3.6317 2.00000 270 -3.6053 2.00000 271 -3.5918 2.00000 272 -3.5150 2.00000 273 -3.5020 2.00000 274 -3.4675 2.00000 275 -3.4364 2.00000 276 -3.3232 2.00000 277 -3.1171 2.00000 278 -2.9910 2.00000 279 -2.8962 2.00000 280 -2.6340 2.00000 281 -0.1861 0.00000 282 -0.1411 0.00000 283 0.5361 0.00000 284 0.6278 0.00000 285 0.8549 0.00000 286 0.9413 0.00000 287 1.2933 0.00000 288 1.5047 0.00000 289 1.7129 0.00000 290 2.0985 0.00000 291 2.2790 0.00000 292 2.4246 0.00000 293 2.5292 0.00000 294 2.5946 0.00000 295 2.6441 0.00000 296 2.6871 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-0.12465 Kinetic 10174.79762 10350.29764 10193.71590 9.98361 -31.76810 -9.97790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55035 -10.39025 -8.12144 0.41363 -0.26400 0.36184 ------------------------------------------------------------------------------------- Total 15.78632 4.07757 6.85781 -0.04568 -0.46759 1.69534 in kB 7.13318 1.84249 3.09876 -0.02064 -0.21128 0.76606 external pressure = 4.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion 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(eV/Angst) ----------------------------------------------------------------------------------- 8.21067 8.08412 3.98517 -0.033315 0.019529 -0.036337 4.83778 7.98505 6.07814 0.055105 -0.045949 0.080360 5.65039 13.19110 5.92226 0.054626 0.007018 0.013835 5.64700 2.91206 6.13448 -0.101466 0.032348 -0.030718 0.02021 -0.03575 6.26739 0.108832 0.081269 0.014055 3.74983 0.00530 3.65637 -0.085758 -0.086958 0.067508 2.84527 4.76291 3.82693 -0.103430 0.242992 0.106844 2.88577 11.26375 4.07443 -0.011068 -0.126760 0.193689 8.98702 12.09015 4.94148 0.015792 0.015605 0.064035 8.96939 3.95277 4.95973 -0.037839 -0.025190 0.036296 2.39184 12.22783 0.82765 0.005127 0.294537 -0.050019 1.31015 3.80420 9.09867 0.004395 -0.290888 -0.005261 0.27391 8.03180 0.76304 0.092758 -0.033201 -0.027632 3.40227 8.04668 9.20096 -0.279070 0.020344 -0.101720 7.00249 3.94391 0.75052 -0.218834 -0.093096 0.022194 6.10232 12.16469 9.28889 0.459168 0.346549 -0.027437 8.55982 13.30389 7.95964 -0.519413 0.135703 0.549455 8.43320 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----------------------------------------------------------------------------------- total drift: -0.025033 -0.006843 -0.082059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.8269424165 eV energy without entropy= -669.8269424165 energy(sigma->0) = -669.82694242 d Force = 0.1536226E+00[ 0.110E+00, 0.197E+00] d Energy = 0.1533802E+00 0.242E-03 d Force =-0.3327650E+02[-0.331E+02,-0.334E+02] d Ewald =-0.3327694E+02 0.444E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.153380 1 .order -0.153623 -0.197410 -0.109835 (g-gl).g = 0.735E+00 g.g = 0.729E+00 gl.gl = 0.743E+00 g(Force) = 0.729E+00 g(Stress)= 0.000E+00 ortho =-0.367E-02 gamma = 0.98955 trial = 0.27207 opt step = 0.61329 (harmonic = 0.61329) maximal distance =0.04607139 next E = -669.896062 (d E = -0.22250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1553151E-01 (-0.4965516E+01) number of electron 560.0000028 magnetization augmentation part 34.7925366 magnetization free energy = -0.660163948977E+03 energy without entropy= -0.660163948977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1021683E+00 (-0.1189018E+00) number of electron 560.0000028 magnetization augmentation part 34.7805477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 1.0852 free energy = -0.660266117272E+03 energy without entropy= -0.660266117272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8609741E-02 (-0.3497065E-02) number of electron 560.0000028 magnetization augmentation part 34.7816536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 1.0367 1.9637 free energy = -0.660257507531E+03 energy without entropy= -0.660257507531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1321842E-02 (-0.1862347E-02) number of electron 560.0000028 magnetization augmentation part 34.7872638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.2302 1.0169 1.0169 free energy = -0.660256185689E+03 energy without entropy= -0.660256185689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6046731E-04 (-0.3553431E-03) number of electron 560.0000028 magnetization augmentation part 34.7840907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.4987 1.1217 1.1217 0.8201 free energy = -0.660256246156E+03 energy without entropy= -0.660256246156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2318923E-03 (-0.8334928E-04) number of electron 560.0000028 magnetization augmentation part 34.7827409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.5596 1.1212 1.1212 0.9581 0.9581 free energy = -0.660256478049E+03 energy without entropy= -0.660256478049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1282270E-03 (-0.8582449E-05) number of electron 560.0000028 magnetization augmentation part 34.7830245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 2.6963 1.7290 1.1801 0.8700 1.0254 1.0254 free energy = -0.660256606276E+03 energy without entropy= -0.660256606276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2135195E-03 (-0.1124105E-04) number of electron 560.0000028 magnetization augmentation part 34.7831249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.5896 1.8829 1.3675 1.0008 1.0008 0.9277 0.9277 free energy = -0.660256819795E+03 energy without entropy= -0.660256819795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8869646E-04 (-0.2307625E-05) number of electron 560.0000028 magnetization augmentation part 34.7831249 magnetization free energy = -0.660256908492E+03 energy without entropy= -0.660256908492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4509 2 -39.0469 3 -38.2868 4 -38.0613 5 -38.1801 6 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pair interactions contributing to vdW energy: 1251151 Edisp (eV): -9.63796 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105944.94854104612.10506************ 257.59836 -51.13800 483.24294 Hartree115040.95637114330.47075************ 153.17571 -4.62155 379.55626 E(xc) -2507.43520 -2510.68787 -2505.74131 -0.41199 0.90442 1.40760 Local ************************215485.91666 -427.33029 96.36653 -849.39776 n-local -666.46055 -672.77003 -685.12188 2.92376 -9.19360 -5.59396 augment 153.11092 165.41188 156.10786 1.06769 -2.46591 -0.03478 Kinetic 10179.17822 10350.43854 10201.32007 11.66581 -31.12600 -7.52148 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53671 -10.38246 -8.13977 0.43139 -0.28963 0.33106 ------------------------------------------------------------------------------------- Total 18.98074 6.30741 9.58102 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5.76494 10.37206 1.24908 -0.211423 -0.015213 -0.120681 7.16725 6.33579 0.90779 0.392871 0.325470 -0.001620 7.12675 9.89879 0.78020 0.116961 -0.065212 -0.019010 0.81212 2.00863 1.21405 -0.036832 -0.086572 -0.125389 0.75191 14.28012 1.08737 -0.289641 0.060961 0.061494 2.26541 1.87446 0.76181 0.216396 0.004597 -0.072354 2.28135 14.54166 0.90215 0.073918 0.066506 -0.150024 7.52449 1.95816 4.05452 0.068229 -0.240374 0.085976 7.52669 14.03441 3.97592 0.073667 -0.022488 0.024851 6.99925 3.05597 3.13058 -0.155514 -0.111448 -0.054858 7.12998 12.92957 2.96560 0.063806 -0.002976 0.067845 5.87381 0.00796 5.86988 -0.021603 0.012685 0.108012 4.50233 -0.05960 6.69181 0.132222 -0.055079 0.045798 ----------------------------------------------------------------------------------- total drift: 0.010773 -0.025636 -0.108746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.8948670619 eV energy without entropy= -669.8948670619 energy(sigma->0) = -669.89486706 d Force = 0.6754936E-01[-0.266E-02, 0.138E+00] d Energy = 0.6792465E-01-0.375E-03 d Force =-0.4133780E+02[-0.411E+02,-0.416E+02] d Ewald =-0.4133838E+02 0.578E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1026216E+00 (-0.2126510E+01) number of electron 560.0000032 magnetization augmentation part 34.7873415 magnetization free energy = -0.660359441353E+03 energy without entropy= -0.660359441353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4149016E-01 (-0.4737650E-01) number of electron 560.0000032 magnetization augmentation part 34.7854127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 1.0051 free energy = -0.660400931517E+03 energy without entropy= -0.660400931517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3143622E-02 (-0.1217807E-02) number of electron 560.0000032 magnetization augmentation part 34.7845110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 1.0322 1.8823 free energy = -0.660397787894E+03 energy without entropy= -0.660397787894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8346289E-03 (-0.8477768E-03) number of electron 560.0000032 magnetization augmentation part 34.7856210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.1069 0.9381 0.9381 free energy = -0.660396953266E+03 energy without entropy= -0.660396953266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4648191E-04 (-0.1532223E-03) number of electron 560.0000032 magnetization augmentation part 34.7851659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 2.3272 0.8659 0.9997 0.9997 free energy = -0.660396999747E+03 energy without entropy= -0.660396999747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9000512E-04 (-0.4899200E-04) number of electron 560.0000032 magnetization augmentation part 34.7851659 magnetization free energy = -0.660397089753E+03 energy without entropy= -0.660397089753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4431 2 -39.0418 3 -38.2934 4 -38.0600 5 -38.1905 6 -38.0649 7 -38.4315 8 -38.7033 9 -42.2078 10 -42.5159 11 -44.1913 12 -44.0276 13 -45.1245 14 -45.0111 15 -44.2487 16 -44.1666 17 -97.5738 18 -97.7483 19 -98.7573 20 -98.6516 21 -99.2005 22 -99.0794 23 -97.4808 24 -97.6977 25 -97.9213 26 -96.8030 27 -96.0941 28 -96.5240 29 -96.5760 30 -96.2778 31 -96.8576 32 -96.5102 33 -78.5996 34 -77.8656 35 -77.1163 36 -77.8044 37 -77.5961 38 -76.9618 39 -76.7547 40 -77.2784 41 -78.9115 42 -78.8678 43 -78.0982 44 -78.7358 45 -77.4424 46 -77.6426 47 -78.1774 48 -78.0081 49 -80.2736 50 -80.0246 51 -78.4069 52 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0.00000 294 2.5281 0.00000 295 2.6007 0.00000 296 2.6180 0.00000 297 2.7614 0.00000 298 2.7842 0.00000 299 2.8968 0.00000 300 2.9425 0.00000 301 2.9850 0.00000 302 3.0794 0.00000 303 3.1322 0.00000 304 3.1967 0.00000 305 3.2608 0.00000 306 3.2841 0.00000 307 3.3475 0.00000 308 3.3890 0.00000 309 3.4069 0.00000 310 3.4652 0.00000 311 3.5016 0.00000 312 3.5412 0.00000 313 3.6194 0.00000 314 3.6727 0.00000 315 3.7277 0.00000 316 3.7653 0.00000 317 3.7804 0.00000 318 3.8009 0.00000 319 3.8202 0.00000 320 3.8554 0.00000 321 3.8837 0.00000 322 3.9155 0.00000 323 3.9337 0.00000 324 3.9813 0.00000 325 4.0431 0.00000 326 4.0744 0.00000 327 4.1180 0.00000 328 4.1488 0.00000 329 4.1698 0.00000 330 4.1848 0.00000 331 4.2143 0.00000 332 4.2427 0.00000 333 4.2648 0.00000 334 4.2858 0.00000 335 4.2977 0.00000 336 4.3054 0.00000 337 4.3282 0.00000 338 4.3540 0.00000 339 4.3772 0.00000 340 4.4078 0.00000 341 4.4320 0.00000 342 4.4994 0.00000 343 4.5130 0.00000 344 4.5481 0.00000 345 4.5548 0.00000 346 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5.30612 3.33111 0.041895 0.309865 0.036442 9.50993 10.65262 3.37823 0.207575 0.191265 -0.120199 4.42204 2.73812 3.53049 -0.031048 0.210789 0.091381 4.46323 13.28460 3.45859 0.003511 0.190461 0.208513 6.93716 0.19368 0.73288 0.284092 0.016473 -0.127684 6.29154 -0.24421 9.54291 -0.172160 -0.112951 0.074446 0.88137 2.74309 4.21853 -0.095776 0.052481 -0.020814 0.89466 13.26818 4.18468 -0.106782 -0.186296 -0.229594 6.37202 5.80741 0.64277 -0.209228 -0.156227 -0.213257 6.17247 9.77456 0.58543 -0.145452 0.041055 -0.101462 1.37220 2.12318 0.42523 -0.177532 -0.010298 0.061564 1.52334 13.97008 0.58958 -0.000039 0.039475 0.015635 7.57093 2.93689 3.94124 0.022280 0.121507 0.157437 7.57479 13.05083 3.86086 -0.008770 0.035263 -0.124270 5.47261 0.04605 6.78272 -0.136610 0.066103 0.068109 1.27624 7.99788 7.95999 -0.129830 -0.069641 -0.035789 0.60238 8.21203 9.36376 0.125756 0.060851 0.030565 2.52864 8.07864 1.65093 0.202739 0.021708 0.258133 2.92021 7.80429 0.10127 0.001666 -0.169347 -0.029774 6.83518 10.49012 5.00727 -0.107562 -0.018802 -0.054927 6.86814 5.60350 4.96743 -0.055487 0.007849 -0.002070 7.72475 9.99542 6.22469 0.002781 0.017768 0.024277 7.67900 6.06762 6.26614 -0.003080 -0.034131 -0.009912 2.50376 13.88169 8.51976 0.176640 0.026774 -0.073553 2.56875 1.79265 8.48790 0.086039 -0.014044 0.082279 1.25279 14.20785 9.30190 -0.017521 0.034205 0.076675 1.16740 1.52185 9.10466 -0.428489 -0.389054 0.063460 7.72028 10.22277 8.95632 0.031511 0.230648 0.037540 7.62365 5.59076 8.97872 0.012480 -0.075598 0.227148 6.22663 9.70823 9.04647 -0.105472 -0.029424 0.075539 6.20560 6.17103 9.10548 0.000359 0.012915 0.107844 0.90498 10.09167 6.00073 0.018286 0.070716 0.060911 0.92592 6.04390 5.90511 -0.004739 -0.104020 -0.048385 1.01737 11.31693 6.95807 -0.066590 0.001915 -0.000042 1.12653 4.80243 6.79921 0.079137 0.026835 0.077560 2.41956 8.02923 3.95548 0.071190 0.037207 0.082094 3.83444 8.10580 3.17994 0.072275 0.121379 0.227437 6.68532 0.04311 1.66373 -0.070573 0.100303 -0.066467 7.82853 -0.19221 0.69591 0.029200 -0.060192 -0.041173 6.29919 -0.08468 8.57432 -0.024049 -0.146799 0.127543 5.49177 0.22744 9.82364 -0.056655 0.134023 0.107257 1.50644 2.44529 4.94934 -0.004166 0.021904 -0.006255 1.54224 13.56695 4.89973 0.093068 0.077833 0.085975 0.71006 1.92009 3.69014 -0.034624 -0.032551 -0.030970 0.66482 14.12424 3.72276 0.026215 0.002162 -0.066811 5.74338 5.96842 1.39798 -0.088434 -0.140189 0.000550 5.75151 10.37330 1.23600 -0.141553 -0.070269 -0.175022 7.16440 6.33728 0.90046 0.237696 0.218931 -0.042544 7.12033 9.89687 0.77059 -0.003017 -0.065311 -0.020110 0.81219 2.00044 1.21267 -0.016530 -0.083073 -0.150089 0.74570 14.29625 1.08488 -0.191833 0.019047 0.025638 2.26481 1.88053 0.75179 0.177160 0.012730 -0.078014 2.27986 14.54721 0.89410 0.010125 0.036191 -0.154426 7.53010 1.95390 4.05839 0.067482 -0.242058 0.095396 7.53103 14.03485 3.97544 0.064665 0.045751 0.032186 6.99247 3.04914 3.13559 -0.054569 -0.137251 0.082211 7.13091 12.93086 2.96494 0.077907 0.005935 0.095387 5.87275 0.00871 5.87282 -0.004687 0.010446 0.064635 4.50189 -0.06325 6.69242 0.087590 -0.059192 0.038913 ----------------------------------------------------------------------------------- total drift: -0.021441 -0.041257 -0.076383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.0307734806 eV energy without entropy= -670.0307734806 energy(sigma->0) = -670.03077348 d Force = 0.1354962E+00[ 0.118E+00, 0.153E+00] d Energy = 0.1359064E+00-0.410E-03 d Force = 0.4053356E+01[ 0.424E+01, 0.387E+01] d Ewald = 0.4053451E+01-0.950E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.135906 1 .order -0.135496 -0.153450 -0.117542 (g-gl).g = 0.106E+01 g.g = 0.108E+01 gl.gl = 0.729E+00 g(Force) = 0.108E+01 g(Stress)= 0.000E+00 ortho =-0.778E-02 gamma = 1.45195 trial = 0.14400 opt step = 0.52162 (harmonic = 0.61539) maximal distance =0.05842954 next E = -670.192288 (d E = -0.29742) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7472380E-01 (-0.1461402E+02) number of electron 560.0000027 magnetization augmentation part 34.7922274 magnetization free energy = -0.660322275952E+03 energy without entropy= -0.660322275952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2975685E+00 (-0.3374542E+00) number of electron 560.0000027 magnetization augmentation part 34.8023117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 1.0065 free energy = -0.660619844480E+03 energy without entropy= -0.660619844480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2128318E-01 (-0.9051758E-02) number of electron 560.0000027 magnetization augmentation part 34.7863869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.0281 1.8302 free energy = -0.660598561300E+03 energy without entropy= -0.660598561300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5643514E-02 (-0.5527020E-02) number of electron 560.0000027 magnetization augmentation part 34.7837909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.0935 0.9495 0.9495 free energy = -0.660592917786E+03 energy without entropy= -0.660592917786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2412425E-03 (-0.9931080E-03) number of electron 560.0000027 magnetization augmentation part 34.7839771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.3151 1.0128 1.0128 0.8629 free energy = -0.660593159029E+03 energy without entropy= -0.660593159029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3576548E-03 (-0.2883740E-03) number of electron 560.0000027 magnetization augmentation part 34.7830128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.4230 1.0822 1.0822 0.9615 0.9615 free energy = -0.660593516684E+03 energy without entropy= -0.660593516684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2996267E-03 (-0.3192660E-04) number of electron 560.0000027 magnetization augmentation part 34.7840159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.5811 1.4676 1.2475 0.9650 0.9650 0.8230 free energy = -0.660593816310E+03 energy without entropy= -0.660593816310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3963191E-03 (-0.2162928E-04) number of electron 560.0000027 magnetization augmentation part 34.7838583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.7020 1.8122 1.3160 0.9680 0.9680 0.9529 0.9529 free energy = -0.660594212629E+03 energy without entropy= -0.660594212629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3153308E-03 (-0.9559371E-05) number of electron 560.0000027 magnetization augmentation part 34.7839220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.6554 2.1379 0.9806 0.9806 1.2155 1.2155 0.8897 0.8897 free energy = -0.660594527960E+03 energy without entropy= -0.660594527960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2304904E-03 (-0.5589771E-05) number of electron 560.0000027 magnetization augmentation part 34.7838932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.5851 2.5851 1.6028 0.9598 0.9598 1.2741 0.8937 0.9599 0.9599 free energy = -0.660594758451E+03 energy without entropy= -0.660594758451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2245344E-03 (-0.3914843E-05) number of electron 560.0000027 magnetization augmentation part 34.7839278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 3.8804 2.6414 1.8309 0.9828 0.9828 1.2296 1.0110 1.0110 0.8603 0.8603 free energy = -0.660594982985E+03 energy without entropy= -0.660594982985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1320200E-03 (-0.4016328E-05) number of electron 560.0000027 magnetization augmentation part 34.7839745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 4.3769 2.5998 1.7038 1.4516 0.9698 0.9698 1.1188 1.1188 0.8880 0.8880 0.6483 free energy = -0.660595115005E+03 energy without entropy= -0.660595115005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.4329645E-04 (-0.1379102E-05) number of electron 560.0000027 magnetization augmentation part 34.7839745 magnetization free energy = -0.660595158301E+03 energy without entropy= -0.660595158301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4110 2 -39.0192 3 -38.3211 4 -38.0647 5 -38.2381 6 -38.1215 7 -38.4512 8 -38.7060 9 -42.1800 10 -42.4774 11 -44.2382 12 -44.1022 13 -45.0455 14 -44.9187 15 -44.2033 16 -44.2890 17 -97.6532 18 -97.8028 19 -98.7497 20 -98.6434 21 -99.1784 22 -99.0500 23 -97.5026 24 -97.7247 25 -97.9397 26 -96.7883 27 -96.1590 28 -96.5852 29 -96.5707 30 -96.3298 31 -96.8330 32 -96.4943 33 -78.6914 34 -77.8342 35 -77.1330 36 -77.8958 37 -77.8263 38 -77.0744 39 -76.9469 40 -77.3703 41 -78.8161 42 -78.7233 43 -78.2210 44 -78.7843 45 -77.3459 46 -77.5720 47 -78.0412 48 -78.1094 49 -80.2605 50 -80.0575 51 -78.3733 52 -78.6855 53 -75.9920 54 -78.7535 55 -79.7160 56 -76.8955 57 -78.7690 58 -79.1841 59 -79.3859 60 -77.0521 61 -77.7497 62 -78.9188 63 -78.2044 64 -78.4721 65 -79.0811 66 -79.2261 67 -79.0047 68 -76.9245 69 -77.3938 70 -77.7326 71 -77.1905 72 -78.7273 73 -78.6652 74 -77.0927 75 -77.2599 76 -76.6556 77 -76.4829 78 -78.3123 79 -78.1413 80 -79.3115 81 -76.8769 82 -76.3295 83 -79.3040 84 -78.1659 85 -77.9956 86 -77.5329 87 -43.1959 88 -43.9750 89 -42.6610 90 -44.0506 91 -41.5780 92 -41.9098 93 -41.7416 94 -42.2361 95 -40.1218 96 -41.9907 97 -39.7977 98 -41.8410 99 -43.0578 100 -40.7840 101 -42.9233 102 -40.8777 103 -42.4201 104 -42.5720 105 -42.0803 106 -43.0203 107 -42.9556 108 -42.6912 109 -40.5806 110 -40.8067 111 -40.2827 112 -40.6894 113 -41.4439 114 -41.1655 115 -41.6645 116 -41.4021 117 -42.3826 118 -40.6515 119 -42.6016 120 -40.9272 121 -40.5290 122 -42.6787 123 -40.0402 124 -42.2710 125 -41.6058 126 -41.5649 127 -41.3594 128 -40.9521 129 -41.1701 130 -41.4221 E-fermi : -2.5669 XC(G=0): -4.1537 alpha+bet : -3.3226 Fermi energy: -2.5668719885 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1289 2.00000 2 -31.7574 2.00000 3 -31.4456 2.00000 4 -31.1871 2.00000 5 -31.0581 2.00000 6 -30.9560 2.00000 7 -30.8501 2.00000 8 -30.7971 2.00000 9 -27.6733 2.00000 10 -27.6130 2.00000 11 -27.3070 2.00000 12 -27.2287 2.00000 13 -26.3407 2.00000 14 -26.2586 2.00000 15 -26.2243 2.00000 16 -26.0296 2.00000 17 -24.7907 2.00000 18 -24.7720 2.00000 19 -24.3207 2.00000 20 -23.9757 2.00000 21 -23.8985 2.00000 22 -23.8747 2.00000 23 -23.8571 2.00000 24 -23.6431 2.00000 25 -23.5632 2.00000 26 -23.4951 2.00000 27 -23.4319 2.00000 28 -23.4285 2.00000 29 -23.4064 2.00000 30 -23.3661 2.00000 31 -23.2914 2.00000 32 -23.2829 2.00000 33 -23.2052 2.00000 34 -23.1748 2.00000 35 -23.0140 2.00000 36 -22.9856 2.00000 37 -22.9507 2.00000 38 -22.9458 2.00000 39 -22.8437 2.00000 40 -22.8394 2.00000 41 -22.8177 2.00000 42 -22.7723 2.00000 43 -22.6664 2.00000 44 -22.2374 2.00000 45 -22.2096 2.00000 46 -22.1810 2.00000 47 -22.0982 2.00000 48 -22.0704 2.00000 49 -22.0459 2.00000 50 -21.9837 2.00000 51 -21.9657 2.00000 52 -21.9327 2.00000 53 -21.9208 2.00000 54 -21.7990 2.00000 55 -21.7651 2.00000 56 -21.7195 2.00000 57 -21.5454 2.00000 58 -21.5283 2.00000 59 -21.3559 2.00000 60 -21.1965 2.00000 61 -21.0194 2.00000 62 -20.7358 2.00000 63 -17.5714 2.00000 64 -16.5600 2.00000 65 -16.4335 2.00000 66 -16.2625 2.00000 67 -16.2582 2.00000 68 -16.2232 2.00000 69 -15.9273 2.00000 70 -15.8386 2.00000 71 -15.6300 2.00000 72 -15.5943 2.00000 73 -15.5506 2.00000 74 -15.2934 2.00000 75 -15.2324 2.00000 76 -15.1815 2.00000 77 -15.0232 2.00000 78 -14.9961 2.00000 79 -14.8836 2.00000 80 -14.7451 2.00000 81 -14.7175 2.00000 82 -14.6833 2.00000 83 -14.6434 2.00000 84 -14.5710 2.00000 85 -14.5331 2.00000 86 -14.4663 2.00000 87 -14.4531 2.00000 88 -14.4332 2.00000 89 -14.3836 2.00000 90 -14.3560 2.00000 91 -14.3528 2.00000 92 -14.3228 2.00000 93 -14.3027 2.00000 94 -14.2852 2.00000 95 -13.4806 2.00000 96 -13.2769 2.00000 97 -13.0420 2.00000 98 -13.0052 2.00000 99 -12.8673 2.00000 100 -12.6793 2.00000 101 -12.2004 2.00000 102 -12.1107 2.00000 103 -12.0924 2.00000 104 -11.9805 2.00000 105 -11.8950 2.00000 106 -11.8203 2.00000 107 -11.6756 2.00000 108 -11.5969 2.00000 109 -11.3926 2.00000 110 -11.2909 2.00000 111 -11.2314 2.00000 112 -11.2071 2.00000 113 -11.0803 2.00000 114 -11.0628 2.00000 115 -11.0156 2.00000 116 -10.8519 2.00000 117 -10.8210 2.00000 118 -10.8069 2.00000 119 -10.7091 2.00000 120 -10.6459 2.00000 121 -10.5067 2.00000 122 -10.4602 2.00000 123 -10.3556 2.00000 124 -10.2895 2.00000 125 -10.2267 2.00000 126 -10.2170 2.00000 127 -10.1322 2.00000 128 -10.0823 2.00000 129 -10.0598 2.00000 130 -10.0553 2.00000 131 -9.9136 2.00000 132 -9.7720 2.00000 133 -9.6613 2.00000 134 -9.6519 2.00000 135 -9.5608 2.00000 136 -9.4010 2.00000 137 -9.3910 2.00000 138 -9.3861 2.00000 139 -9.3357 2.00000 140 -9.2910 2.00000 141 -9.2013 2.00000 142 -9.1638 2.00000 143 -9.1136 2.00000 144 -9.0875 2.00000 145 -9.0553 2.00000 146 -9.0096 2.00000 147 -8.9881 2.00000 148 -8.9608 2.00000 149 -8.9066 2.00000 150 -8.8777 2.00000 151 -8.7532 2.00000 152 -8.7120 2.00000 153 -8.6748 2.00000 154 -8.5034 2.00000 155 -8.3646 2.00000 156 -8.3517 2.00000 157 -8.3281 2.00000 158 -8.2987 2.00000 159 -8.2072 2.00000 160 -8.1368 2.00000 161 -8.1229 2.00000 162 -8.0440 2.00000 163 -8.0072 2.00000 164 -7.9776 2.00000 165 -7.9617 2.00000 166 -7.7700 2.00000 167 -7.7430 2.00000 168 -7.6904 2.00000 169 -7.5399 2.00000 170 -7.4218 2.00000 171 -7.3442 2.00000 172 -7.3196 2.00000 173 -7.3072 2.00000 174 -7.2275 2.00000 175 -7.1176 2.00000 176 -7.1050 2.00000 177 -7.0748 2.00000 178 -7.0524 2.00000 179 -6.9894 2.00000 180 -6.9347 2.00000 181 -6.8786 2.00000 182 -6.8385 2.00000 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-.889E+02 -.809E+01 0.648E+02 0.809E+01 0.106E+01 0.485E+00 -.851E-05 -.421E-04 0.568E-04 ----------------------------------------------------------------------------------------------- 0.259E+02 0.996E+01 -.188E+02 -.111E-11 -.355E-14 -.399E-11 -.260E+02 -.994E+01 0.188E+02 0.398E-02 -.409E-02 0.322E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18431 8.09368 3.99515 -0.013061 0.022213 -0.118415 4.86445 7.97115 6.08860 0.057084 -0.007444 0.102409 5.66354 13.21825 5.90571 0.034404 -0.043218 -0.051608 5.63620 2.89286 6.13917 -0.096513 0.083896 -0.061276 0.04197 -0.02519 6.29130 0.060409 0.044222 0.002817 3.73633 -0.01089 3.65459 -0.063231 -0.035470 0.032418 2.82097 4.79548 3.84599 -0.007994 0.179955 0.041231 2.88624 11.24924 4.14440 0.052999 -0.077145 0.121547 8.98686 12.07704 4.91155 0.026087 0.089457 0.197546 8.96060 3.95655 4.94116 -0.024902 -0.040368 0.147578 2.39953 12.25332 0.89238 -0.072716 0.398349 -0.047338 1.32924 3.77099 9.02967 0.121948 -0.338435 -0.002508 0.33759 8.03055 0.80068 -0.202555 0.008852 -0.005862 3.34175 8.05459 9.14035 -0.080637 -0.101847 -0.134184 6.98524 3.92307 0.80442 -0.141958 0.140437 -0.104726 6.11944 12.21049 9.24912 0.088976 0.052800 0.035393 8.54045 13.29821 7.94815 0.767988 0.025087 -0.644704 8.42655 2.75595 8.03460 0.054943 0.119995 -0.145139 3.69935 10.77653 8.07361 1.139466 -0.342237 -0.889546 3.75538 5.22964 8.03365 0.532900 -0.004967 0.278082 -0.05798 5.30485 1.86754 -0.808713 -0.174054 0.150979 9.53852 10.82517 1.90888 -0.756474 -0.357152 0.104884 4.59624 2.77179 2.06105 0.289074 -0.505147 0.133364 4.74129 13.23289 2.00642 0.187961 -0.312165 0.118170 1.62495 8.04004 5.88641 -0.002365 0.026382 -0.099002 7.78692 8.15682 7.10392 0.122621 0.035355 -0.000167 2.78814 14.22065 6.18650 -0.044195 0.049379 0.062221 2.67939 1.97793 6.40172 -0.099108 0.015038 0.074246 6.97284 -0.01816 4.22732 -0.070611 -0.091366 0.007111 0.65932 -0.07466 2.95431 -0.034793 0.053642 -0.074552 5.63999 6.23943 3.54000 0.008040 -0.021252 0.047119 5.52392 9.73578 3.75826 -0.025062 0.023235 -0.034843 4.31233 11.98437 8.67184 0.348090 0.657898 0.569966 4.33150 4.03272 8.59867 0.233939 -0.007667 -0.052388 8.95865 11.97896 8.44335 0.129986 -0.275481 0.061933 9.10659 4.05981 8.50302 0.283623 0.433805 0.228031 7.06683 13.44789 8.23381 -0.939900 0.003285 0.006976 7.02791 2.77215 8.36751 -0.363071 0.174227 0.157960 9.23464 14.42782 8.53639 0.220347 0.244557 0.216739 9.17019 1.65184 8.65866 0.203470 -0.535705 0.039905 4.43835 9.57436 8.76192 0.038370 -0.407984 -0.063070 4.35395 6.50359 8.64382 0.230885 0.504404 0.394537 2.31568 10.61330 8.40813 -1.169842 0.071923 0.080663 2.30864 5.32932 8.48302 -1.027509 -0.183544 -0.187295 8.65721 13.39209 6.44432 -0.028473 -0.137721 0.045057 8.63596 2.71740 6.54812 0.059865 -0.136845 -0.330072 4.04361 10.74441 6.64075 -0.206244 -0.238786 0.312028 3.88301 5.39022 6.59257 -0.085490 -0.278555 -0.583071 1.41002 7.94155 8.93100 -0.580130 0.068296 -0.016440 2.23995 8.13794 0.66429 0.058147 0.098908 -0.714797 7.56233 10.78572 5.62925 -0.075138 -0.020061 0.036007 7.52697 5.30482 5.65443 0.018644 0.020402 0.042088 2.23918 14.09037 9.44397 -0.096859 0.068146 0.305718 2.04915 1.96023 9.31841 -0.020457 0.059954 0.116772 6.87751 10.37817 9.42223 0.055769 0.033334 0.066806 7.10670 6.20280 9.54343 0.066615 -0.337260 -0.266884 0.83308 11.07686 6.02092 0.037550 -0.062139 0.212352 0.83039 5.06138 5.89326 0.030423 0.226132 0.031427 2.86858 7.99373 3.07517 0.151819 -0.060644 -0.140305 4.24638 4.05377 1.44627 -0.358505 0.448209 -0.132792 4.15866 11.88494 1.51092 -0.164085 -0.325564 -0.054274 8.85220 4.14174 1.25502 -0.005213 -0.139565 -0.229204 8.91844 12.01295 1.39685 -0.278054 0.134115 0.034531 1.32317 5.44942 1.49958 0.667695 -0.032293 -0.073971 1.34753 10.72189 1.40321 1.056193 0.087942 0.095673 8.81010 6.55366 1.29628 -0.011730 0.533471 0.060114 8.89960 9.53859 1.37765 -0.082479 -0.289003 -0.320961 3.96764 1.60602 1.44601 -0.100881 -0.071817 -0.198493 3.96381 14.26729 1.28939 -0.266209 0.416925 -0.135506 6.13654 2.64456 1.84512 0.058250 -0.157688 0.166354 6.15762 13.28689 1.68732 0.299733 -0.141844 -0.031026 9.30825 5.30311 3.32724 0.095796 0.322652 0.040883 9.50872 10.65138 3.38068 0.210265 0.192574 0.202159 4.40708 2.74143 3.53249 -0.026467 0.147404 0.151833 4.46413 13.28680 3.46105 0.057013 0.200325 0.068605 6.97271 0.20820 0.71576 0.329578 -0.024324 -0.030221 6.25883 -0.26360 9.56917 -0.201447 -0.119774 0.243954 0.87665 2.74381 4.21308 -0.019666 -0.095022 0.019191 0.89859 13.26014 4.16703 0.042123 -0.005493 -0.080816 6.35681 5.79635 0.63298 0.050275 0.172095 0.082427 6.14842 9.75484 0.57098 0.025779 0.200818 0.082906 1.35848 2.11906 0.41192 -0.111591 -0.036162 0.175564 1.50869 13.97927 0.59549 -0.004685 0.225082 0.167873 7.56718 2.92753 3.96243 -0.278259 0.146571 -0.288445 7.57568 13.05570 3.86212 -0.034678 -0.172279 -0.277184 5.46650 0.05661 6.78536 -0.055022 0.073275 0.210338 1.22776 7.98966 7.94291 -0.120260 -0.064820 0.186861 0.58855 8.23326 9.37479 0.289502 -0.020812 -0.147903 2.55455 8.08881 1.63434 0.293043 -0.000150 0.341914 2.92824 7.77547 0.08472 -0.056301 -0.124003 0.080826 6.83113 10.49226 5.00651 -0.028145 0.022574 0.016282 6.86722 5.60705 4.96466 -0.045765 -0.006106 0.010471 7.72783 10.00120 6.22453 -0.013816 0.117261 -0.049073 7.67849 6.06625 6.26553 0.000626 -0.035706 -0.007687 2.51823 13.89075 8.53501 0.173011 0.006695 -0.191458 2.58674 1.75896 8.50165 0.016469 0.009804 0.114461 1.26928 14.20587 9.33222 0.102939 0.003754 0.045800 1.17205 1.50447 9.13194 0.085488 -0.142898 0.123336 7.73391 10.22540 8.96863 0.028239 0.263958 -0.001801 7.63265 5.56217 9.01107 -0.150500 0.148367 0.367325 6.24066 9.71221 9.06805 -0.150649 -0.030640 0.047170 6.21445 6.16367 9.13659 0.227516 0.033368 0.204410 0.90768 10.09558 6.00902 0.007415 0.010017 0.027512 0.92736 6.05019 5.89525 -0.026617 -0.153830 -0.068547 1.00337 11.32216 6.96242 -0.125536 0.001539 -0.163449 1.12628 4.80497 6.78676 0.004485 0.083390 -0.141667 2.41925 8.03060 3.95348 0.049305 0.048009 0.131574 3.84087 8.11989 3.19837 0.019326 0.123595 0.189633 6.67848 0.05393 1.63531 -0.001093 0.106181 -0.149601 7.85109 -0.21283 0.69996 -0.084359 -0.009881 -0.012295 6.30161 -0.10380 8.60554 -0.051747 -0.097887 -0.034552 5.48080 0.25196 9.83786 0.004803 0.087698 0.063509 1.50165 2.44437 4.94805 -0.078835 0.083121 -0.095679 1.53874 13.56422 4.89503 -0.026969 0.000832 -0.067755 0.70739 1.91394 3.68934 -0.031536 0.072586 0.007379 0.66008 14.12387 3.71862 0.050240 -0.088695 -0.053356 5.72091 5.97848 1.38528 0.130784 -0.213680 -0.183257 5.71628 10.37657 1.20170 0.051647 -0.239748 -0.323616 7.15692 6.34119 0.88124 -0.148735 -0.054637 -0.138746 7.10352 9.89185 0.74539 -0.318338 -0.077087 -0.024926 0.81239 1.97899 1.20907 0.045952 -0.068566 -0.231500 0.72941 14.33854 1.07838 0.086220 -0.116639 -0.078172 2.26323 1.89643 0.72553 0.052291 0.035450 -0.097513 2.27595 14.56177 0.87299 -0.173523 -0.057327 -0.169922 7.54481 1.94273 4.06855 0.065357 -0.227226 0.113835 7.54241 14.03600 3.97418 0.043782 0.221714 0.049454 6.97470 3.03124 3.14872 0.192236 -0.197402 0.411002 7.13337 12.93423 2.96321 0.115904 0.027112 0.167096 5.86995 0.01067 5.88051 0.045275 0.002710 -0.052688 4.50071 -0.07282 6.69400 -0.017305 -0.071530 0.021911 ----------------------------------------------------------------------------------- total drift: -0.105674 0.017342 0.011072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.2167941954 eV energy without entropy= -670.2167941954 energy(sigma->0) = -670.21679420 d Force = 0.1835153E+00[ 0.588E-01, 0.308E+00] d Energy = 0.1860207E+00-0.251E-02 d Force = 0.1240113E+02[ 0.137E+02, 0.111E+02] d Ewald = 0.1240489E+02-0.376E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1254176E+00 (-0.3471065E+01) number of electron 560.0000031 magnetization augmentation part 34.7489750 magnetization free energy = -0.660720532624E+03 energy without entropy= -0.660720532624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7199803E-01 (-0.8412261E-01) number of electron 560.0000031 magnetization augmentation part 34.7717945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 1.0614 free energy = -0.660792530655E+03 energy without entropy= -0.660792530655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7320219E-02 (-0.2294907E-02) number of electron 560.0000031 magnetization augmentation part 34.7562688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 1.0513 1.9956 free energy = -0.660785210436E+03 energy without entropy= -0.660785210436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1682482E-02 (-0.1373827E-02) number of electron 560.0000031 magnetization augmentation part 34.7489870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.3502 1.0249 1.0249 free energy = -0.660783527954E+03 energy without entropy= -0.660783527954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6130432E-04 (-0.2698933E-03) number of electron 560.0000031 magnetization augmentation part 34.7521897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.4876 1.1149 1.1149 0.8409 free energy = -0.660783589259E+03 energy without entropy= -0.660783589259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8384226E-04 (-0.4721942E-04) number of electron 560.0000031 magnetization augmentation part 34.7521897 magnetization free energy = -0.660783673101E+03 energy without entropy= -0.660783673101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4198 2 -39.0413 3 -38.3442 4 -38.0801 5 -38.2736 6 -38.1508 7 -38.4432 8 -38.7263 9 -42.2096 10 -42.4917 11 -44.2130 12 -44.0936 13 -45.0108 14 -44.9002 15 -44.2252 16 -44.2489 17 -97.6999 18 -97.8480 19 -98.7665 20 -98.6810 21 -99.1840 22 -99.0657 23 -97.5155 24 -97.7462 25 -97.9484 26 -96.7879 27 -96.1982 28 -96.6126 29 -96.6022 30 -96.3518 31 -96.8280 32 -96.5147 33 -78.6885 34 -77.9110 35 -77.1373 36 -77.9346 37 -77.8035 38 -77.1330 39 -77.0439 40 -77.3975 41 -78.8340 42 -78.7270 43 -78.1062 44 -78.7601 45 -77.4269 46 -77.5843 47 -78.1643 48 -78.1559 49 -80.2403 50 -80.0071 51 -78.3897 52 -78.6884 53 -76.0223 54 -78.7853 55 -79.7009 56 -76.9119 57 -78.7820 58 -79.2012 59 -79.3781 60 -76.9840 61 -77.7796 62 -78.9879 63 -78.2068 64 -78.3733 65 -78.9885 66 -79.2192 67 -79.0301 68 -76.9928 69 -77.3637 70 -77.7682 71 -77.2247 72 -78.7664 73 -78.7451 74 -77.1068 75 -77.2850 76 -76.6807 77 -76.5160 78 -78.3206 79 -78.1747 80 -79.3169 81 -76.8954 82 -76.3393 83 -79.2960 84 -78.1871 85 -78.0247 86 -77.5535 87 -43.1931 88 -44.0242 89 -42.5490 90 -44.0412 91 -41.5873 92 -41.8983 93 -41.7509 94 -42.2523 95 -40.0891 96 -42.0212 97 -39.8542 98 -41.8231 99 -43.0479 100 -40.8431 101 -42.8988 102 -40.9032 103 -42.4471 104 -42.6263 105 -42.1056 106 -43.0226 107 -42.9217 108 -42.6781 109 -40.5968 110 -40.8571 111 -40.2976 112 -40.7109 113 -41.4609 114 -41.1811 115 -41.6756 116 -41.4297 117 -42.3919 118 -40.6980 119 -42.5900 120 -40.9610 121 -40.5777 122 -42.6771 123 -40.0410 124 -42.2969 125 -41.5807 126 -41.5614 127 -41.4141 128 -41.0224 129 -41.1749 130 -41.4539 E-fermi : -2.5806 XC(G=0): -4.1594 alpha+bet : -3.3226 Fermi energy: -2.5806081201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1379 2.00000 2 -31.7794 2.00000 3 -31.4659 2.00000 4 -31.1790 2.00000 5 -31.0820 2.00000 6 -30.9915 2.00000 7 -30.8789 2.00000 8 -30.8130 2.00000 9 -27.6426 2.00000 10 -27.5500 2.00000 11 -27.2437 2.00000 12 -27.1790 2.00000 13 -26.3164 2.00000 14 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0.885E+02 -.340E+02 0.177E+00 -.765E+01 -.918E+00 -.338E-03 0.140E-02 0.996E-03 0.191E+02 -.828E+01 0.102E+03 -.232E+02 0.877E+01 -.107E+03 0.414E+01 -.677E+00 0.551E+01 0.181E-03 -.261E-02 0.242E-02 0.114E+02 0.839E+01 0.123E+03 -.145E+02 -.932E+01 -.129E+03 0.312E+01 0.955E+00 0.645E+01 -.674E-04 0.214E-02 0.276E-02 -.228E+02 0.157E+01 0.221E+02 0.261E+02 -.189E+01 -.287E+02 -.328E+01 0.327E+00 0.665E+01 0.168E-03 0.167E-03 0.679E-04 0.807E+02 0.759E+01 -.650E+02 -.889E+02 -.882E+01 0.645E+02 0.810E+01 0.114E+01 0.508E+00 -.167E-03 0.586E-03 -.386E-04 ----------------------------------------------------------------------------------------------- 0.276E+02 0.881E+01 -.208E+02 0.469E-12 -.162E-12 0.340E-11 -.277E+02 -.887E+01 0.204E+02 0.128E-01 0.219E-01 0.352E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17858 8.09598 3.99585 -0.006884 0.015044 -0.127848 4.87079 7.96803 6.09207 0.060157 -0.016093 0.100852 5.66677 13.22351 5.90170 0.031339 -0.044581 -0.058717 5.63264 2.88982 6.13945 -0.089498 0.091357 -0.076109 0.04743 -0.02236 6.29646 0.052772 0.053754 -0.007989 3.73262 -0.01482 3.65468 -0.062991 -0.037470 0.026784 2.81557 4.80481 3.85071 0.015572 0.159981 -0.002181 2.88690 11.24510 4.16083 0.053531 -0.059342 0.072700 8.98719 12.07529 4.90752 0.030719 0.087702 0.201437 8.95840 3.95682 4.93899 -0.019308 -0.026137 0.154691 2.40037 12.26375 0.90538 -0.085090 0.386026 -0.037963 1.33454 3.75960 9.01511 0.137699 -0.328874 0.000863 0.34873 8.03037 0.80856 -0.093130 -0.015418 -0.052214 3.32767 8.05509 9.12586 -0.169613 -0.052402 -0.122028 6.97967 3.92010 0.81462 -0.189691 0.162191 -0.119363 6.12494 12.22157 9.24103 0.028231 -0.051154 0.123630 8.54471 13.30047 7.94108 0.298724 -0.431838 -0.489922 8.42500 2.75872 8.03492 0.124527 -0.004374 -0.241377 3.71023 10.77302 8.06868 0.036168 -0.291320 -0.048923 3.75871 5.22695 8.03185 0.253231 0.244868 0.321916 -0.06756 5.30692 1.86798 0.104396 0.168380 -0.085427 9.53483 10.82257 1.91474 -0.306333 -0.136220 -0.402469 4.59840 2.76484 2.06431 0.212294 0.238938 0.127410 4.74559 13.22543 2.00764 0.001878 -0.008449 -0.000362 1.62986 8.04236 5.88072 0.005250 0.030752 -0.096740 7.79409 8.16108 7.10047 0.120167 0.035219 0.002320 2.78791 14.22303 6.18708 -0.054579 0.037828 0.056847 2.67357 1.98161 6.40103 -0.097609 0.021096 0.099851 6.97108 -0.02250 4.22686 -0.067968 -0.084558 0.018792 0.65747 -0.07234 2.95443 -0.040905 0.049103 -0.063745 5.63982 6.23694 3.54196 0.019891 -0.015783 0.051997 5.51944 9.73802 3.75893 -0.015063 0.014982 -0.026048 4.31213 11.98562 8.68050 0.310943 0.426456 0.417940 4.33197 4.03026 8.60071 0.226620 0.053072 -0.077832 8.95326 11.97209 8.43668 0.033740 -0.003722 -0.011366 9.10997 4.06239 8.50312 0.195795 0.317912 0.202150 7.05665 13.45562 8.22297 -0.379000 0.059847 -0.154497 7.02324 2.77689 8.36597 -0.184940 0.169909 0.139029 9.23861 14.41925 8.53880 0.287450 0.413918 0.249426 9.16811 1.64666 8.65806 0.115333 -0.338265 -0.018638 4.43853 9.56721 8.76133 0.095002 -0.321975 -0.121864 4.35157 6.50941 8.64937 0.153705 0.190755 0.221212 2.30764 10.60891 8.40739 -0.181348 0.130916 -0.180404 2.30088 5.32771 8.47650 -0.679510 -0.195659 -0.268432 8.66586 13.38856 6.43944 -0.028755 -0.033839 0.043383 8.63860 2.71618 6.54339 0.009935 -0.127292 -0.069541 4.04903 10.74308 6.64440 -0.062408 -0.218567 -0.051850 3.88481 5.38658 6.58744 -0.042639 -0.260395 -0.363623 1.39065 7.93920 8.92447 -0.255577 -0.039752 -0.104532 2.25209 8.14298 0.65181 0.025524 0.162295 -0.308136 7.56226 10.78838 5.62770 -0.117687 -0.033473 0.010514 7.52604 5.30500 5.65437 0.005520 0.000959 0.007268 2.24714 14.09515 9.45345 0.012818 0.032833 0.100777 2.05845 1.95463 9.32508 -0.216671 -0.079477 0.058970 6.88196 10.38726 9.42160 -0.039181 -0.019245 0.066340 7.11848 6.20751 9.54366 -0.030869 -0.231034 -0.133896 0.83070 11.07710 6.02335 0.004307 -0.032812 0.093497 0.83070 5.06576 5.88637 0.011319 0.085094 0.063406 2.87393 7.99018 3.07565 0.127763 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-0.022930 -0.081064 0.025746 0.90070 13.25670 4.15872 0.089275 0.045475 -0.003317 6.35093 5.79350 0.62972 0.156375 0.205494 0.070607 6.13855 9.74864 0.56575 0.049388 0.106467 -0.020923 1.35151 2.11694 0.40816 0.052167 -0.027724 0.061517 1.50246 13.98554 0.59976 -0.033130 0.169364 0.108312 7.56265 2.92513 3.96831 -0.213253 -0.048512 -0.185634 7.57568 13.05593 3.85971 0.051135 -0.053843 -0.105266 5.46334 0.06184 6.78870 0.024902 0.058387 0.119239 1.20603 7.98551 7.93768 -0.156725 -0.045898 0.208351 0.58578 8.24200 9.37788 0.035494 0.065255 -0.063299 2.56859 8.09310 1.63095 0.206319 0.011464 0.088556 2.93103 7.76200 0.07859 0.062180 -0.193589 -0.019258 6.82912 10.49341 5.00636 -0.001626 0.034622 0.037095 6.86635 5.60848 4.96361 -0.032714 -0.014902 0.027454 7.72898 10.00488 6.22395 -0.010698 0.110104 -0.040866 7.67829 6.06530 6.26519 0.009047 -0.009548 0.015932 2.52616 13.89465 8.53942 0.092056 0.050542 0.028842 2.59450 1.74485 8.50866 -0.019893 0.018328 0.146363 1.27733 14.20508 9.34549 0.080152 0.001376 0.033660 1.17492 1.49562 9.14476 0.283896 -0.041991 0.144227 7.73995 10.22930 8.97380 0.029592 0.268284 -0.022557 7.63485 5.55168 9.02862 -0.056720 0.037686 0.247601 6.24498 9.71357 9.07765 -0.087319 0.031721 0.068241 6.22059 6.16092 9.15187 0.215879 0.031879 0.179867 0.90890 10.09733 6.01280 0.007326 -0.041509 0.031135 0.92768 6.05121 5.89037 -0.020098 -0.025340 -0.069113 0.99614 11.32438 6.96252 -0.092223 0.018636 -0.038583 1.12622 4.80693 6.78000 0.004827 0.100506 -0.156295 2.41964 8.03169 3.95403 0.067210 0.044964 0.043696 3.84379 8.12715 3.20816 0.023078 0.125319 0.153587 6.67558 0.05962 1.62173 0.042035 0.105797 -0.205540 7.85971 -0.22163 0.70154 0.014577 -0.059390 0.001668 6.30209 -0.11290 8.61834 -0.069118 -0.110749 0.056749 5.47623 0.26323 9.84454 0.014689 0.073875 0.054493 1.49880 2.44486 4.94649 -0.072628 0.086032 -0.091422 1.53698 13.56307 4.89232 -0.064187 -0.026845 -0.126771 0.70593 1.91211 3.68908 -0.034013 0.068501 -0.003820 0.65862 14.12278 3.71631 0.053822 -0.096769 -0.066508 5.71282 5.98047 1.37798 0.137078 -0.216444 -0.171155 5.70197 10.37541 1.18380 0.026163 -0.155525 -0.230015 7.15219 6.34226 0.87166 -0.215124 -0.077831 -0.136895 7.09305 9.88891 0.73450 -0.292018 -0.052373 0.000655 0.81295 1.96921 1.20510 -0.024848 -0.095663 -0.098293 0.72345 14.35516 1.07481 0.106033 -0.116752 -0.058563 2.26312 1.90352 0.71341 -0.049122 0.056315 -0.104934 2.27247 14.56730 0.86229 -0.145004 0.000275 -0.124770 7.55171 1.93561 4.07404 0.056826 -0.052507 0.094724 7.54768 14.03884 3.97417 0.033442 0.119698 0.024516 6.96923 3.02160 3.15861 0.129673 -0.173842 0.317152 7.13563 12.93594 2.96425 0.062576 0.012781 0.042153 5.86925 0.01153 5.88320 0.020136 0.006284 0.013913 4.50003 -0.07762 6.69491 -0.060394 -0.076260 0.024095 ----------------------------------------------------------------------------------- total drift: -0.088149 -0.031113 -0.004986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.4078487000 eV energy without entropy= -670.4078487000 energy(sigma->0) = -670.40784870 d Force = 0.1921042E+00[ 0.138E+00, 0.247E+00] d Energy = 0.1910545E+00 0.105E-02 d Force = 0.5827496E+02[ 0.584E+02, 0.582E+02] d Ewald = 0.5827391E+02 0.106E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.191055 1 .order -0.192104 -0.246606 -0.137602 (g-gl).g = 0.782E+00 g.g = 0.101E+01 gl.gl = 0.108E+01 g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho = 0.156E+00 gamma = 0.72573 trial = 0.21953 opt step = 0.54284 (harmonic = 0.49665) maximal distance =0.04571475 next E = -670.505824 (d E = -0.28903) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5543067E-01 (-0.7522177E+01) number of electron 560.0000017 magnetization augmentation part 34.7002177 magnetization free energy = -0.660728158593E+03 energy without entropy= -0.660728158593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1589689E+00 (-0.1854222E+00) number of electron 560.0000017 magnetization augmentation part 34.7370778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0349 1.0349 free energy = -0.660887127521E+03 energy without entropy= -0.660887127521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1519282E-01 (-0.4977746E-02) number of electron 560.0000018 magnetization augmentation part 34.7109174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 1.0442 1.9648 free energy = -0.660871934705E+03 energy without entropy= -0.660871934705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3570952E-02 (-0.2995414E-02) number of electron 560.0000017 magnetization augmentation part 34.6980609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 2.3255 1.0068 1.0068 free energy = -0.660868363753E+03 energy without entropy= -0.660868363753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2448162E-03 (-0.5898980E-03) number of electron 560.0000017 magnetization augmentation part 34.7030139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.4755 1.0980 1.0980 0.8505 free energy = -0.660868608569E+03 energy without entropy= -0.660868608569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2449725E-03 (-0.1129731E-03) number of electron 560.0000018 magnetization augmentation part 34.7041892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.5929 1.1157 1.1157 1.0407 1.0407 free energy = -0.660868853541E+03 energy without entropy= -0.660868853541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2504578E-03 (-0.1839495E-04) number of electron 560.0000017 magnetization augmentation part 34.7048723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.7010 1.7747 1.1364 0.8905 1.0033 1.0033 free energy = -0.660869103999E+03 energy without entropy= -0.660869103999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2982518E-03 (-0.1047101E-04) number of electron 560.0000017 magnetization augmentation part 34.7049003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.6435 1.7546 1.4475 0.9588 0.9588 1.0257 1.0257 free energy = -0.660869402251E+03 energy without entropy= -0.660869402251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1970983E-03 (-0.5373850E-05) number of electron 560.0000017 magnetization augmentation part 34.7047544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.4259 2.1558 1.2846 1.2846 1.0333 1.0333 0.9104 0.8655 free energy = -0.660869599349E+03 energy without entropy= -0.660869599349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1762377E-03 (-0.2241333E-05) number of electron 560.0000017 magnetization augmentation part 34.7047574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.7363 2.7363 1.5232 1.5232 1.0168 1.0168 0.9408 0.9408 0.7996 free energy = -0.660869775587E+03 energy without entropy= -0.660869775587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2152268E-03 (-0.4072718E-05) number of electron 560.0000017 magnetization augmentation part 34.7048023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 3.3402 2.5689 1.7251 1.0431 1.0431 1.3083 1.0674 1.0674 0.7919 0.7919 free energy = -0.660869990814E+03 energy without entropy= -0.660869990814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6510937E-04 (-0.2405027E-05) number of electron 560.0000017 magnetization augmentation part 34.7048023 magnetization free energy = -0.660870055923E+03 energy without entropy= -0.660870055923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4380 2 -39.0823 3 -38.3987 4 -38.1245 5 -38.3545 6 -38.2160 7 -38.4334 8 -38.7697 9 -42.2691 10 -42.5262 11 -44.1768 12 -44.1013 13 -44.9407 14 -44.8693 15 -44.2641 16 -44.1955 17 -97.7868 18 -97.9351 19 -98.7925 20 -98.7415 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105792.71575104590.27425************ 247.00196 37.18912 430.77328 Hartree114895.55233114199.64436************ 138.32343 31.86961 348.71094 E(xc) -2506.11845 -2508.87537 -2504.46515 -0.48885 1.13850 1.32485 Local ************************215371.87168 -402.55935 -18.57935 -771.18020 n-local -665.11130 -670.43055 -682.53030 5.22792 -7.45446 -4.67457 augment 152.78790 163.55741 156.72078 1.41293 -2.81890 0.31441 Kinetic 10175.31466 10322.89311 10209.37344 13.12847 -40.89515 -3.77356 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.43887 -10.31425 -8.15393 0.47078 -0.37463 0.25308 ------------------------------------------------------------------------------------- Total 8.98924 2.57740 6.02062 2.51729 0.07474 1.74823 in kB 4.06186 1.16462 2.72047 1.13746 0.03377 0.78995 external pressure = 2.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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1.95481 1.19925 -0.123654 -0.137650 0.096596 0.71467 14.37962 1.06955 0.147161 -0.125316 -0.040097 2.26296 1.91395 0.69557 -0.212781 0.087046 -0.118463 2.26734 14.57545 0.84652 -0.112509 0.076814 -0.068328 7.56187 1.92512 4.08213 0.036555 0.202551 0.067390 7.55544 14.04302 3.97416 0.015906 -0.030458 -0.013804 6.96118 3.00739 3.17317 0.035467 -0.141413 0.177093 7.13897 12.93845 2.96579 -0.020337 -0.010729 -0.153481 5.86822 0.01279 5.88715 -0.016350 0.011874 0.110078 4.49903 -0.08469 6.69624 -0.114109 -0.084142 0.028533 ----------------------------------------------------------------------------------- total drift: -0.058992 -0.014298 -0.025861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.4979893357 eV energy without entropy= -670.4979893357 energy(sigma->0) = -670.49798934 d Force = 0.9164569E-01[-0.194E-01, 0.203E+00] d Energy = 0.9014064E-01 0.151E-02 d Force = 0.8612411E+02[ 0.863E+02, 0.859E+02] d Ewald = 0.8612140E+02 0.271E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7447013E-01 (-0.2568754E+01) number of electron 560.0000020 magnetization augmentation part 34.6754001 magnetization free energy = -0.660944460944E+03 energy without entropy= -0.660944460944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5100034E-01 (-0.5816572E-01) number of electron 560.0000020 magnetization augmentation part 34.6948874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.660995461286E+03 energy without entropy= -0.660995461286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3931608E-02 (-0.1393370E-02) number of electron 560.0000020 magnetization augmentation part 34.6835966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 1.0458 2.0277 free energy = -0.660991529678E+03 energy without entropy= -0.660991529678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1001902E-02 (-0.1048272E-02) number of electron 560.0000020 magnetization augmentation part 34.6753735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 2.2289 1.0206 1.0206 free energy = -0.660990527776E+03 energy without entropy= -0.660990527776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4936525E-04 (-0.2169442E-03) number of electron 560.0000020 magnetization augmentation part 34.6785053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.5171 0.8259 1.1009 1.1009 free energy = -0.660990577141E+03 energy without entropy= -0.660990577141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9123688E-04 (-0.4110882E-04) number of electron 560.0000020 magnetization augmentation part 34.6785053 magnetization free energy = -0.660990668378E+03 energy without entropy= -0.660990668378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251273 Edisp (eV): -9.62714 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105767.03888104574.00693************ 228.38266 48.33202 429.39410 Hartree114867.17986114169.73413************ 130.92009 41.31996 347.93792 E(xc) -2505.66272 -2508.35415 -2504.03581 -0.50606 1.17110 1.31981 Local ************************215363.49708 -377.70365 -38.71620 -769.12233 n-local -664.94445 -670.15876 -682.58803 4.85749 -7.61048 -4.72533 augment 152.59257 163.10817 156.71638 1.43786 -2.91320 0.30966 Kinetic 10172.81058 10316.78042 10210.25937 14.06518 -42.11478 -3.68891 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.42049 -10.28598 -8.15017 0.45861 -0.37127 0.24362 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0.062099 -0.105749 -0.095986 5.69497 5.98366 1.36002 0.140151 -0.196269 -0.121389 5.66867 10.37248 1.14158 -0.027474 0.016449 -0.051231 7.13922 6.34401 0.84855 -0.238438 -0.043886 -0.090172 7.06715 9.88199 0.70942 -0.152738 0.011855 0.061243 0.81348 1.94563 1.19649 -0.102531 -0.138341 0.090657 0.71055 14.39293 1.06626 0.107008 -0.091475 0.007613 2.26151 1.92052 0.68453 -0.158731 0.067329 -0.075218 2.26366 14.58064 0.83700 -0.095889 0.132696 -0.040360 7.56796 1.92036 4.08722 0.020810 0.233226 0.059180 7.56001 14.04523 3.97407 0.004641 -0.075153 -0.029364 6.95677 2.99831 3.18270 -0.036241 -0.121967 0.059542 7.14076 12.93984 2.96569 -0.043027 -0.012963 -0.197896 5.86752 0.01360 5.89014 -0.021002 0.013092 0.130570 4.49773 -0.08930 6.69718 -0.069883 -0.077867 0.037119 ----------------------------------------------------------------------------------- total drift: -0.095547 -0.017993 0.071699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.6178128814 eV energy without entropy= -670.6178128814 energy(sigma->0) = -670.61781288 d Force = 0.1195537E+00[ 0.958E-01, 0.143E+00] d Energy = 0.1198235E+00-0.270E-03 d Force = 0.4607655E+02[ 0.462E+02, 0.459E+02] d Ewald = 0.4607690E+02-0.353E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.119824 1 .order -0.119554 -0.143313 -0.095795 (g-gl).g = 0.143E+01 g.g = 0.117E+01 gl.gl = 0.101E+01 g(Force) = 0.117E+01 g(Stress)= 0.000E+00 ortho =-0.599E-01 gamma = 1.41344 trial = 0.13189 opt step = 0.39777 (harmonic = 0.39777) maximal distance =0.04698630 next E = -670.714103 (d E = -0.21611) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9132310E-01 (-0.1043287E+02) number of electron 560.0000040 magnetization augmentation part 34.6188566 magnetization free energy = -0.660899254042E+03 energy without entropy= -0.660899254042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2147545E+00 (-0.2445575E+00) number of electron 560.0000041 magnetization augmentation part 34.6656855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.661114008516E+03 energy without entropy= -0.661114008516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1555404E-01 (-0.5851105E-02) number of electron 560.0000041 magnetization augmentation part 34.6365073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 1.0435 1.9796 free energy = -0.661098454479E+03 energy without entropy= -0.661098454479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4014184E-02 (-0.4384623E-02) number of electron 560.0000041 magnetization augmentation part 34.6157784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 2.2195 1.0039 1.0039 free energy = -0.661094440295E+03 energy without entropy= -0.661094440295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2462306E-03 (-0.8982582E-03) number of electron 560.0000041 magnetization augmentation part 34.6227085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.5298 1.0762 1.0762 0.8354 free energy = -0.661094686525E+03 energy without entropy= -0.661094686525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3650676E-03 (-0.1632388E-03) number of electron 560.0000041 magnetization augmentation part 34.6247631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.5576 1.0379 1.0379 1.0688 1.0688 free energy = -0.661095051593E+03 energy without entropy= -0.661095051593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2184116E-03 (-0.1849977E-04) number of electron 560.0000041 magnetization augmentation part 34.6255040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 2.8133 1.7597 1.1074 0.8677 1.0300 1.0300 free energy = -0.661095270005E+03 energy without entropy= -0.661095270005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3402460E-03 (-0.1659455E-04) number of electron 560.0000041 magnetization augmentation part 34.6257260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.6382 1.6059 1.6059 1.0577 1.0577 0.9234 0.9234 free energy = -0.661095610251E+03 energy without entropy= -0.661095610251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1285618E-03 (-0.4334660E-05) number of electron 560.0000041 magnetization augmentation part 34.6256382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.5688 2.0383 1.0693 1.0693 1.2262 1.2262 0.8935 0.8935 free energy = -0.661095738812E+03 energy without entropy= -0.661095738812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1325906E-03 (-0.2112738E-05) number of electron 560.0000041 magnetization augmentation part 34.6256854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 2.5156 2.2593 1.3485 1.3485 1.0116 1.0116 0.9798 0.8867 0.8867 free energy = -0.661095871403E+03 energy without entropy= -0.661095871403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1129504E-03 (-0.1280987E-05) number of electron 560.0000041 magnetization augmentation part 34.6257389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.6491 2.6491 1.0754 1.0754 1.5547 1.4540 1.0895 1.0895 0.8436 0.7805 free energy = -0.661095984353E+03 energy without entropy= -0.661095984353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1165581E-03 (-0.1645545E-05) number of electron 560.0000041 magnetization augmentation part 34.6257267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 3.8430 2.6069 1.6202 1.6202 1.0669 1.0669 1.1417 1.1417 0.8844 0.8844 0.6978 free energy = -0.661096100912E+03 energy without entropy= -0.661096100912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.4379499E-04 (-0.7350821E-06) number of electron 560.0000041 magnetization augmentation part 34.6257267 magnetization free energy = -0.661096144707E+03 energy without entropy= -0.661096144707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4118 2 -39.1012 3 -38.3958 4 -38.1194 5 -38.3749 6 -38.2307 7 -38.4735 8 -38.7493 9 -42.2831 10 -42.5535 11 -44.1604 12 -44.0601 13 -44.9148 14 -44.9160 15 -44.2874 16 -44.1441 17 -97.8922 18 -97.9790 19 -98.8559 20 -98.7997 21 -99.2263 22 -99.0945 23 -97.5950 24 -97.8318 25 -97.9866 26 -96.8010 27 -96.3048 28 -96.7127 29 -96.6793 30 -96.4274 31 -96.8179 32 -96.5550 33 -78.6261 34 -78.1071 35 -77.3975 36 -78.0095 37 -77.7802 38 -77.2638 39 -77.1417 40 -77.4661 41 -78.9327 42 -78.8551 43 -78.1282 44 -78.6914 45 -77.7701 46 -77.7083 47 -78.3137 48 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-0.076783 2.62686 8.11091 1.61227 -0.034904 0.073035 -0.581602 2.94616 7.70205 0.05117 -0.051289 -0.117385 0.073584 6.82171 10.49899 5.00703 -0.005494 0.032389 0.032081 6.86250 5.61374 4.96028 -0.004649 -0.040139 0.058786 7.73352 10.02160 6.22105 -0.009600 0.033030 0.002537 7.67787 6.06201 6.26478 0.029092 0.018644 0.050618 2.55780 13.91246 8.56376 -0.071404 0.127636 0.411110 2.62438 1.68856 8.54075 -0.169963 0.033503 0.274395 1.31076 14.20176 9.39940 0.002605 -0.010146 -0.043725 1.19734 1.46186 9.19971 0.486947 -0.003333 0.105444 7.76488 10.25027 8.99376 -0.141389 0.262138 -0.027878 7.64488 5.50732 9.10142 0.146195 -0.239232 -0.013230 6.26261 9.72154 9.11836 0.063134 0.162210 0.066854 6.24947 6.15047 9.21655 -0.023001 -0.002581 0.031750 0.91398 10.10211 6.02881 0.000629 -0.157799 0.012421 0.92880 6.05861 5.86935 -0.016808 0.265637 -0.072809 0.96612 11.33417 6.96577 -0.023204 0.057345 0.186802 1.12612 4.81723 6.74938 0.097493 0.077207 0.056625 2.42306 8.03679 3.95459 0.116062 0.031234 -0.255883 3.85575 8.15877 3.24949 -0.008560 0.122921 -0.008906 6.66623 0.08471 1.56074 0.151051 0.084897 -0.272667 7.89692 -0.25957 0.70839 0.031657 -0.081821 0.056269 6.30211 -0.15220 8.67396 -0.133161 -0.151789 0.349517 5.45910 0.30908 9.87204 0.175163 -0.105641 -0.012173 1.48601 2.44861 4.93847 0.003113 0.060563 -0.022611 1.52759 13.55708 4.87727 -0.049050 -0.050977 -0.192140 0.69932 1.90597 3.68766 -0.049139 -0.002557 -0.079169 0.65386 14.11620 3.70535 0.064394 -0.091302 -0.116388 5.68301 5.98422 1.34548 0.124280 -0.143993 -0.047215 5.64403 10.37003 1.10961 -0.058667 0.112642 0.041895 7.12713 6.34438 0.83041 -0.087099 0.100420 -0.003111 7.04599 9.87676 0.69120 0.057229 0.071990 0.112568 0.81287 1.92713 1.19093 -0.053027 -0.137894 0.068646 0.70223 14.41975 1.05963 0.035186 -0.025828 0.093984 2.25859 1.93376 0.66227 -0.067029 0.032432 0.006712 2.25625 14.59110 0.81780 -0.075503 0.234551 0.005876 7.58024 1.91077 4.09749 -0.014968 0.309904 0.041422 7.56923 14.04969 3.97388 -0.020854 -0.165724 -0.060981 6.94787 2.97998 3.20190 -0.188982 -0.086858 -0.183368 7.14438 12.94262 2.96551 -0.090807 -0.017338 -0.288418 5.86611 0.01522 5.89615 -0.031205 0.016852 0.175104 4.49511 -0.09859 6.69909 0.029015 -0.059945 0.056935 ----------------------------------------------------------------------------------- total drift: -0.045889 -0.018900 0.198935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.7216763016 eV energy without entropy= -670.7216763016 energy(sigma->0) = -670.72167630 d Force = 0.1038151E+00[ 0.145E-01, 0.193E+00] d Energy = 0.1038634E+00-0.483E-04 d Force = 0.9389017E+02[ 0.946E+02, 0.932E+02] d Ewald = 0.9389416E+02-0.399E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1234215E+00 (-0.1473422E+01) number of electron 560.0000051 magnetization augmentation part 34.6445429 magnetization free energy = -0.661219522422E+03 energy without entropy= -0.661219522422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3013991E-01 (-0.3622081E-01) number of electron 560.0000051 magnetization augmentation part 34.6384995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 1.1065 free energy = -0.661249662328E+03 energy without entropy= -0.661249662328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3497214E-02 (-0.1087752E-02) number of electron 560.0000051 magnetization augmentation part 34.6417296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 1.0408 1.8183 free energy = -0.661246165114E+03 energy without entropy= -0.661246165114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9692287E-03 (-0.4964766E-03) number of electron 560.0000051 magnetization augmentation part 34.6441874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.2130 0.9807 0.9807 free energy = -0.661245195885E+03 energy without entropy= -0.661245195885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6082828E-04 (-0.9291624E-04) number of electron 560.0000051 magnetization augmentation part 34.6441874 magnetization free energy = -0.661245135057E+03 energy without entropy= -0.661245135057E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3896 2 -39.0844 3 -38.3832 4 -38.1037 5 -38.3648 6 -38.2324 7 -38.4765 8 -38.7324 9 -42.2501 10 -42.5395 11 -44.1836 12 -44.0635 13 -44.9279 14 -44.9138 15 -44.2785 16 -44.2073 17 -97.8864 18 -97.9497 19 -98.8459 20 -98.7695 21 -99.2134 22 -99.0611 23 -97.6038 24 -97.8308 25 -97.9813 26 -96.7918 27 -96.2916 28 -96.7121 29 -96.6427 30 -96.4310 31 -96.8049 32 -96.5347 33 -78.6683 34 -78.0358 35 -77.3970 36 -77.9629 37 -77.8392 38 -77.2473 39 -77.1590 40 -77.4595 41 -78.8847 42 -78.8493 43 -78.2266 44 -78.7057 45 -77.6935 46 -77.6930 47 -78.2096 48 -78.2034 49 -80.2920 50 -79.9302 51 -78.4215 52 -78.6794 53 -76.1416 54 -79.0003 55 -79.7099 56 -76.9763 57 -78.8654 58 -79.2410 59 -79.3027 60 -77.1114 61 -77.8016 62 -78.9693 63 -78.2628 64 -78.4760 65 -78.8228 66 -79.1820 67 -79.1017 68 -76.9876 69 -77.4568 70 -77.8916 71 -77.3142 72 -78.7520 73 -78.6656 74 -77.1876 75 -77.3539 76 -76.7689 77 -76.6656 78 -78.3477 79 -78.3028 80 -79.4109 81 -76.9441 82 -76.3432 83 -79.3750 84 -78.2528 85 -78.0573 86 -77.5968 87 -43.3489 88 -44.0742 89 -42.3265 90 -43.8626 91 -41.6481 92 -41.8477 93 -41.7904 94 -42.2681 95 -40.1626 96 -42.2333 97 -40.0000 98 -42.1135 99 -43.0442 100 -40.9364 101 -42.9206 102 -41.0653 103 -42.5304 104 -42.7256 105 -42.2439 106 -43.0644 107 -42.7779 108 -42.5638 109 -40.6977 110 -40.9448 111 -40.3979 112 -40.8041 113 -41.5510 114 -41.3651 115 -41.7200 116 -41.5589 117 -42.5481 118 -40.7816 119 -42.7701 120 -41.1140 121 -40.5805 122 -42.7916 123 -40.0759 124 -42.5074 125 -41.6222 126 -41.5440 127 -41.6020 128 -41.1137 129 -41.1994 130 -41.4718 E-fermi : -2.6497 XC(G=0): -4.1586 alpha+bet : -3.3226 Fermi energy: -2.6497346305 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1092 2.00000 2 -31.8224 2.00000 3 -31.4733 2.00000 4 -31.2114 2.00000 5 -31.1252 2.00000 6 -31.0836 2.00000 7 -30.9591 2.00000 8 -30.8384 2.00000 9 -27.5357 2.00000 10 -27.3371 2.00000 11 -27.0998 2.00000 12 -26.9929 2.00000 13 -26.2258 2.00000 14 -26.2080 2.00000 15 -26.1800 2.00000 16 -26.0275 2.00000 17 -24.8669 2.00000 18 -24.5179 2.00000 19 -24.2744 2.00000 20 -24.0708 2.00000 21 -24.0018 2.00000 22 -23.9805 2.00000 23 -23.7452 2.00000 24 -23.6327 2.00000 25 -23.6063 2.00000 26 -23.5607 2.00000 27 -23.4141 2.00000 28 -23.3945 2.00000 29 -23.2725 2.00000 30 -23.2424 2.00000 31 -23.2125 2.00000 32 -23.1629 2.00000 33 -23.0733 2.00000 34 -23.0566 2.00000 35 -23.0485 2.00000 36 -23.0408 2.00000 37 -22.9480 2.00000 38 -22.9418 2.00000 39 -22.9369 2.00000 40 -22.9149 2.00000 41 -22.8586 2.00000 42 -22.7862 2.00000 43 -22.7533 2.00000 44 -22.2767 2.00000 45 -22.1896 2.00000 46 -22.1853 2.00000 47 -22.1115 2.00000 48 -22.0843 2.00000 49 -22.0490 2.00000 50 -22.0233 2.00000 51 -21.9990 2.00000 52 -21.9788 2.00000 53 -21.9742 2.00000 54 -21.8926 2.00000 55 -21.8128 2.00000 56 -21.7740 2.00000 57 -21.6918 2.00000 58 -21.6454 2.00000 59 -21.4610 2.00000 60 -21.3201 2.00000 61 -21.0434 2.00000 62 -20.8448 2.00000 63 -17.6138 2.00000 64 -16.5485 2.00000 65 -16.4470 2.00000 66 -16.3708 2.00000 67 -16.3047 2.00000 68 -16.2992 2.00000 69 -16.0317 2.00000 70 -15.9558 2.00000 71 -15.6101 2.00000 72 -15.5779 2.00000 73 -15.5320 2.00000 74 -15.3627 2.00000 75 -15.2828 2.00000 76 -15.2497 2.00000 77 -15.0479 2.00000 78 -15.0318 2.00000 79 -14.9134 2.00000 80 -14.7699 2.00000 81 -14.7445 2.00000 82 -14.7113 2.00000 83 -14.7091 2.00000 84 -14.6429 2.00000 85 -14.6220 2.00000 86 -14.5942 2.00000 87 -14.5756 2.00000 88 -14.5548 2.00000 89 -14.4853 2.00000 90 -14.4556 2.00000 91 -14.4268 2.00000 92 -14.4022 2.00000 93 -14.3536 2.00000 94 -14.3323 2.00000 95 -13.5260 2.00000 96 -13.3058 2.00000 97 -13.1574 2.00000 98 -12.9817 2.00000 99 -12.8816 2.00000 100 -12.6801 2.00000 101 -12.3250 2.00000 102 -12.2488 2.00000 103 -12.2364 2.00000 104 -12.0086 2.00000 105 -11.9931 2.00000 106 -11.7815 2.00000 107 -11.7554 2.00000 108 -11.7008 2.00000 109 -11.5576 2.00000 110 -11.3528 2.00000 111 -11.2782 2.00000 112 -11.2678 2.00000 113 -11.2168 2.00000 114 -11.0183 2.00000 115 -10.9788 2.00000 116 -10.8729 2.00000 117 -10.8455 2.00000 118 -10.7793 2.00000 119 -10.7503 2.00000 120 -10.6536 2.00000 121 -10.6167 2.00000 122 -10.5685 2.00000 123 -10.4471 2.00000 124 -10.2378 2.00000 125 -10.1913 2.00000 126 -10.1764 2.00000 127 -10.1545 2.00000 128 -10.0680 2.00000 129 -10.0303 2.00000 130 -9.9672 2.00000 131 -9.9399 2.00000 132 -9.8418 2.00000 133 -9.7931 2.00000 134 -9.7022 2.00000 135 -9.6666 2.00000 136 -9.5383 2.00000 137 -9.4725 2.00000 138 -9.4508 2.00000 139 -9.4210 2.00000 140 -9.3691 2.00000 141 -9.2917 2.00000 142 -9.2564 2.00000 143 -9.2071 2.00000 144 -9.1784 2.00000 145 -9.1392 2.00000 146 -9.0930 2.00000 147 -9.0539 2.00000 148 -9.0230 2.00000 149 -8.9813 2.00000 150 -8.9464 2.00000 151 -8.8614 2.00000 152 -8.7815 2.00000 153 -8.7581 2.00000 154 -8.5660 2.00000 155 -8.4540 2.00000 156 -8.4386 2.00000 157 -8.3717 2.00000 158 -8.3472 2.00000 159 -8.3198 2.00000 160 -8.2375 2.00000 161 -8.1685 2.00000 162 -8.0539 2.00000 163 -8.0259 2.00000 164 -7.9389 2.00000 165 -7.8397 2.00000 166 -7.7972 2.00000 167 -7.7032 2.00000 168 -7.6725 2.00000 169 -7.4491 2.00000 170 -7.4071 2.00000 171 -7.3654 2.00000 172 -7.3193 2.00000 173 -7.2746 2.00000 174 -7.1477 2.00000 175 -7.1276 2.00000 176 -7.0886 2.00000 177 -7.0785 2.00000 178 -7.0374 2.00000 179 -6.9788 2.00000 180 -6.9408 2.00000 181 -6.8760 2.00000 182 -6.8151 2.00000 183 -6.7956 2.00000 184 -6.7462 2.00000 185 -6.7121 2.00000 186 -6.6919 2.00000 187 -6.6389 2.00000 188 -6.6304 2.00000 189 -6.6257 2.00000 190 -6.5666 2.00000 191 -6.5302 2.00000 192 -6.4713 2.00000 193 -6.4416 2.00000 194 -6.4044 2.00000 195 -6.3972 2.00000 196 -6.3675 2.00000 197 -6.2339 2.00000 198 -6.1794 2.00000 199 -6.1349 2.00000 200 -6.1255 2.00000 201 -6.0742 2.00000 202 -6.0300 2.00000 203 -6.0087 2.00000 204 -5.9500 2.00000 205 -5.8938 2.00000 206 -5.8706 2.00000 207 -5.8576 2.00000 208 -5.8282 2.00000 209 -5.8124 2.00000 210 -5.7974 2.00000 211 -5.7176 2.00000 212 -5.7093 2.00000 213 -5.6861 2.00000 214 -5.6602 2.00000 215 -5.6510 2.00000 216 -5.6363 2.00000 217 -5.5974 2.00000 218 -5.5794 2.00000 219 -5.5653 2.00000 220 -5.5294 2.00000 221 -5.5163 2.00000 222 -5.4978 2.00000 223 -5.4580 2.00000 224 -5.4416 2.00000 225 -5.3683 2.00000 226 -5.3507 2.00000 227 -5.2931 2.00000 228 -5.2751 2.00000 229 -5.2162 2.00000 230 -5.2035 2.00000 231 -5.1456 2.00000 232 -5.0904 2.00000 233 -5.0622 2.00000 234 -5.0267 2.00000 235 -4.9780 2.00000 236 -4.9423 2.00000 237 -4.8917 2.00000 238 -4.8679 2.00000 239 -4.8277 2.00000 240 -4.8092 2.00000 241 -4.7650 2.00000 242 -4.7110 2.00000 243 -4.6743 2.00000 244 -4.6548 2.00000 245 -4.6301 2.00000 246 -4.6074 2.00000 247 -4.5791 2.00000 248 -4.5476 2.00000 249 -4.5179 2.00000 250 -4.4651 2.00000 251 -4.4256 2.00000 252 -4.4018 2.00000 253 -4.3662 2.00000 254 -4.3380 2.00000 255 -4.3321 2.00000 256 -4.3055 2.00000 257 -4.2541 2.00000 258 -4.2224 2.00000 259 -4.1645 2.00000 260 -4.1116 2.00000 261 -4.1067 2.00000 262 -4.0269 2.00000 263 -4.0102 2.00000 264 -3.9663 2.00000 265 -3.9603 2.00000 266 -3.9336 2.00000 267 -3.9240 2.00000 268 -3.8950 2.00000 269 -3.7949 2.00000 270 -3.7639 2.00000 271 -3.7474 2.00000 272 -3.7220 2.00000 273 -3.6850 2.00000 274 -3.5575 2.00000 275 -3.5288 2.00000 276 -3.4477 2.00000 277 -3.3243 2.00000 278 -3.3109 2.00000 279 -3.0866 2.00000 280 -2.9386 2.00000 281 -0.1252 0.00000 282 0.0160 0.00000 283 0.7254 0.00000 284 0.8003 0.00000 285 0.9852 0.00000 286 1.0753 0.00000 287 1.3056 0.00000 288 1.7102 0.00000 289 1.8214 0.00000 290 2.0335 0.00000 291 2.2106 0.00000 292 2.4391 0.00000 293 2.4736 0.00000 294 2.5317 0.00000 295 2.6136 0.00000 296 2.6530 0.00000 297 2.6729 0.00000 298 2.7536 0.00000 299 2.8790 0.00000 300 2.9242 0.00000 301 2.9570 0.00000 302 3.0644 0.00000 303 3.1076 0.00000 304 3.1576 0.00000 305 3.2129 0.00000 306 3.2360 0.00000 307 3.3202 0.00000 308 3.3289 0.00000 309 3.3502 0.00000 310 3.3957 0.00000 311 3.4419 0.00000 312 3.5307 0.00000 313 3.5788 0.00000 314 3.6103 0.00000 315 3.6503 0.00000 316 3.6784 0.00000 317 3.6995 0.00000 318 3.7226 0.00000 319 3.7438 0.00000 320 3.7663 0.00000 321 3.8139 0.00000 322 3.8289 0.00000 323 3.8764 0.00000 324 3.8927 0.00000 325 3.9348 0.00000 326 3.9879 0.00000 327 4.0089 0.00000 328 4.0330 0.00000 329 4.0568 0.00000 330 4.0799 0.00000 331 4.1232 0.00000 332 4.1501 0.00000 333 4.1633 0.00000 334 4.1750 0.00000 335 4.2018 0.00000 336 4.2474 0.00000 337 4.2631 0.00000 338 4.2674 0.00000 339 4.2953 0.00000 340 4.3398 0.00000 341 4.3547 0.00000 342 4.4146 0.00000 343 4.4296 0.00000 344 4.4624 0.00000 345 4.5073 0.00000 346 4.5269 0.00000 347 4.5341 0.00000 348 4.5641 0.00000 349 4.5807 0.00000 350 4.6065 0.00000 351 4.6254 0.00000 352 4.6538 0.00000 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7.16899 6.22851 9.54710 0.083521 -0.015264 0.133496 0.81899 11.07847 6.03140 0.025127 -0.024806 -0.010124 0.83076 5.08083 5.85639 -0.096595 -0.025151 -0.059878 2.90092 7.97258 3.07906 0.085786 -0.056714 0.066226 4.28252 4.06629 1.46353 0.122299 0.031031 -0.026992 4.17262 11.84022 1.54570 -0.133210 0.181659 -0.043613 8.83921 4.17692 1.20529 0.078004 0.318081 0.117868 8.91537 12.01219 1.40254 -0.104925 -0.394113 0.112728 1.32447 5.47099 1.51334 -0.024358 -0.011972 -0.009193 1.39962 10.73571 1.45045 -0.361057 0.137069 0.331419 8.81166 6.61801 1.31622 -0.044643 -0.158727 0.143994 8.92825 9.51865 1.35316 -0.000322 0.337038 0.092830 3.94206 1.63206 1.42188 0.167953 0.080995 0.155123 3.96545 14.24559 1.27119 -0.000036 -0.405204 0.100913 6.14688 2.57668 1.90051 -0.179128 0.064494 -0.043490 6.18087 13.26417 1.67541 -0.190375 -0.157219 0.073768 9.28138 5.32056 3.32462 0.035676 0.099238 -0.241267 9.51720 10.65943 3.40275 -0.093843 -0.107865 -0.536476 4.37162 2.75509 3.54838 0.034212 -0.069123 -0.067368 4.47418 13.30682 3.46603 0.162051 0.048247 -0.270957 7.07564 0.24357 0.67569 0.137410 0.058937 -0.101951 6.16315 -0.31709 9.64466 -0.172812 -0.030510 0.013543 0.86224 2.73917 4.20174 -0.112154 0.072331 -0.014244 0.91502 13.24487 4.12559 0.040723 0.081590 0.102302 6.33224 5.78654 0.61508 0.018187 -0.049594 -0.170023 6.09339 9.71659 0.53498 -0.154384 -0.159942 -0.250668 1.32754 2.10740 0.38638 -0.046007 0.027183 -0.106012 1.47228 14.01522 0.61796 0.054323 -0.041941 -0.208508 7.54305 2.90265 3.99837 0.183177 -0.186231 0.256626 7.58248 13.06202 3.85474 0.193282 0.103488 0.090363 5.45131 0.08739 6.80290 -0.077128 0.014080 -0.026293 1.09844 7.96626 7.91919 -0.331108 0.004361 0.006401 0.56349 8.28800 9.39277 -0.101993 0.061301 -0.184287 2.63455 8.11401 1.60416 0.024335 0.063650 -0.454374 2.94804 7.69247 0.04792 -0.130809 -0.041391 0.163107 6.82071 10.50011 5.00751 -0.040881 0.015528 0.005872 6.86192 5.61405 4.96043 -0.015854 -0.035606 0.046226 7.73404 10.02430 6.22064 -0.016897 0.032224 -0.002695 7.67811 6.06177 6.26526 0.023058 -0.010988 0.028667 2.56140 13.91617 8.57122 -0.001233 0.073429 0.151650 2.62678 1.68131 8.54782 -0.142891 0.005896 0.224750 1.31537 14.20122 9.40632 0.073980 -0.018385 -0.047824 1.20556 1.45742 9.20832 0.261130 -0.153290 0.063587 7.76702 10.25584 8.99613 -0.151904 0.254715 -0.037193 7.64763 5.49904 9.11129 0.065678 -0.115774 0.057591 6.26557 9.72427 9.12461 -0.011663 0.071199 0.018000 6.25348 6.14909 9.22579 -0.041043 -0.008145 0.023182 0.91468 10.10117 6.03113 -0.008596 -0.098355 0.000766 0.92879 6.06223 5.86576 -0.036764 0.118500 -0.081414 0.96179 11.33606 6.96809 -0.057017 0.036739 0.057880 1.12699 4.81950 6.74550 0.094540 0.069472 0.058711 2.42470 8.03781 3.95226 0.082615 0.034023 -0.195878 3.85730 8.16431 3.25514 -0.004708 0.123998 -0.021273 6.66649 0.08903 1.54959 0.106188 0.069150 -0.160172 7.90242 -0.26561 0.70985 -0.033894 -0.042743 0.055584 6.30077 -0.15906 8.68490 -0.119274 -0.121587 0.213238 5.45846 0.31435 9.87569 0.096655 -0.046733 0.009984 1.48422 2.44979 4.93705 -0.001021 0.062241 -0.026044 1.52571 13.55571 4.87320 0.027433 -0.006647 -0.098186 0.69793 1.90522 3.68673 -0.050415 0.014153 -0.070145 0.65388 14.11433 3.70271 0.062133 -0.080897 -0.112640 5.68032 5.98311 1.34044 0.120515 -0.124539 -0.030890 5.63567 10.37025 1.09981 -0.003338 0.015286 -0.038851 7.12251 6.34540 0.82461 -0.008432 0.156593 0.026439 7.03978 9.87574 0.68641 0.010792 0.057641 0.100514 0.81220 1.92001 1.18977 0.032987 -0.108005 -0.061578 0.69990 14.42806 1.05836 0.047898 -0.040309 0.092055 2.25707 1.93827 0.65525 -0.007735 0.012960 0.032404 2.25322 14.59652 0.81174 -0.125490 0.214645 -0.007779 7.58401 1.91049 4.10112 -0.005295 0.085088 0.070877 7.57197 14.04963 3.97327 -0.021065 -0.042575 -0.036646 6.94335 2.97338 3.20637 -0.096341 -0.106391 -0.071051 7.14472 12.94336 2.96287 0.002077 0.007558 -0.093906 5.86538 0.01588 5.89963 -0.002466 0.009076 0.105216 4.49453 -0.10208 6.70021 0.043168 -0.058037 0.054425 ----------------------------------------------------------------------------------- total drift: 0.048891 0.075300 0.185207 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.8623113333 eV energy without entropy= -670.8623113333 energy(sigma->0) = -670.86231133 d Force = 0.1410993E+00[ 0.108E+00, 0.174E+00] d Energy = 0.1406350E+00 0.464E-03 d Force =-0.1057476E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1057463E+02-0.136E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.140635 1 .order -0.141099 -0.174070 -0.108128 (g-gl).g = 0.535E+00 g.g = 0.916E+00 gl.gl = 0.117E+01 g(Force) = 0.916E+00 g(Stress)= 0.000E+00 ortho = 0.546E-01 gamma = 0.45701 trial = 0.18506 opt step = 0.53030 (harmonic = 0.48852) maximal distance =0.03133821 next E = -670.960156 (d E = -0.23848) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5012068E-02 (-0.5132151E+01) number of electron 560.0000060 magnetization augmentation part 34.6780989 magnetization free energy = -0.661250207954E+03 energy without entropy= -0.661250207954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1063812E+00 (-0.1274372E+00) number of electron 560.0000060 magnetization augmentation part 34.6702021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 1.1284 free energy = -0.661356589125E+03 energy without entropy= -0.661356589125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1270002E-01 (-0.3911486E-02) number of electron 560.0000060 magnetization augmentation part 34.6718078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 1.0460 1.8310 free energy = -0.661343889102E+03 energy without entropy= -0.661343889102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3356218E-02 (-0.1710068E-02) number of electron 560.0000060 magnetization augmentation part 34.6756649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.2334 0.9986 0.9986 free energy = -0.661340532884E+03 energy without entropy= -0.661340532884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2083984E-03 (-0.3328538E-03) number of electron 560.0000060 magnetization augmentation part 34.6732357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.3878 1.0784 1.0784 0.8583 free energy = -0.661340324486E+03 energy without entropy= -0.661340324486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3929222E-04 (-0.6472910E-04) number of electron 560.0000060 magnetization augmentation part 34.6732357 magnetization free energy = -0.661340285193E+03 energy without entropy= -0.661340285193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3361 2 -39.0429 3 -38.3543 4 -38.0652 5 -38.3414 6 -38.2370 7 -38.4806 8 -38.6924 9 -42.1777 10 -42.5051 11 -44.2308 12 -44.0638 13 -44.9514 14 -44.9067 15 -44.2619 16 -44.3383 17 -97.8859 18 -97.8948 19 -98.8362 20 -98.7087 21 -99.1893 22 -98.9979 23 -97.6226 24 -97.8316 25 -97.9652 26 -96.7666 27 -96.2675 28 -96.7075 29 -96.5722 30 -96.4356 31 -96.7745 32 -96.4882 33 -78.7505 34 -77.8980 35 -77.4044 36 -77.8755 37 -77.9465 38 -77.2098 39 -77.1934 40 -77.4426 41 -78.8028 42 -78.8323 43 -78.4059 44 -78.7242 45 -77.5650 46 -77.6613 47 -78.0183 48 -78.1419 49 -80.3286 50 -80.0175 51 -78.3780 52 -78.6426 53 -76.2011 54 -79.0853 55 -79.7343 56 -76.9486 57 -78.8450 58 -79.2133 59 -79.2415 60 -77.2226 61 -77.7427 62 -78.8883 63 -78.1504 64 -78.5772 65 -78.9576 66 -79.1600 67 -79.0271 68 -77.0141 69 -77.5566 70 -77.8419 71 -77.3219 72 -78.6699 73 -78.5204 74 -77.1834 75 -77.3304 76 -76.7747 77 -76.7289 78 -78.3231 79 -78.3072 80 -79.4423 81 -76.9182 82 -76.3556 83 -79.4290 84 -78.2095 85 -77.9888 86 -77.5767 87 -43.3490 88 -44.0001 89 -42.4890 90 -43.8573 91 -41.6353 92 -41.8179 93 -41.7512 94 -42.2196 95 -40.3514 96 -42.3373 97 -40.0301 98 -42.3687 99 -43.0569 100 -40.8108 101 -42.9844 102 -41.0424 103 -42.4787 104 -42.6279 105 -42.1950 106 -43.0300 107 -42.7679 108 -42.5006 109 -40.7505 110 -40.9127 111 -40.5194 112 -40.9027 113 -41.5340 114 -41.4559 115 -41.6898 116 -41.5716 117 -42.5914 118 -40.6749 119 -42.8471 120 -41.0481 121 -40.5072 122 -42.8149 123 -40.1272 124 -42.5712 125 -41.7161 126 -41.5445 127 -41.4560 128 -40.9468 129 -41.2105 130 -41.4440 E-fermi : -2.7436 XC(G=0): -4.1606 alpha+bet : -3.3226 Fermi energy: -2.7436155411 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0559 2.00000 2 -31.7806 2.00000 3 -31.4337 2.00000 4 -31.2151 2.00000 5 -31.0969 2.00000 6 -31.0605 2.00000 7 -30.9633 2.00000 8 -30.7997 2.00000 9 -27.5598 2.00000 10 -27.3682 2.00000 11 -27.1958 2.00000 12 -27.0191 2.00000 13 -26.2880 2.00000 14 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-8.0536 2.00000 163 -8.0213 2.00000 164 -7.9886 2.00000 165 -7.8479 2.00000 166 -7.7672 2.00000 167 -7.6916 2.00000 168 -7.6567 2.00000 169 -7.4520 2.00000 170 -7.3699 2.00000 171 -7.3498 2.00000 172 -7.3241 2.00000 173 -7.2495 2.00000 174 -7.1384 2.00000 175 -7.1270 2.00000 176 -7.0794 2.00000 177 -7.0645 2.00000 178 -7.0331 2.00000 179 -6.9409 2.00000 180 -6.9339 2.00000 181 -6.8626 2.00000 182 -6.8329 2.00000 183 -6.8029 2.00000 184 -6.7397 2.00000 185 -6.7250 2.00000 186 -6.7062 2.00000 187 -6.6931 2.00000 188 -6.6419 2.00000 189 -6.6265 2.00000 190 -6.5588 2.00000 191 -6.5024 2.00000 192 -6.4864 2.00000 193 -6.4739 2.00000 194 -6.4164 2.00000 195 -6.3947 2.00000 196 -6.3821 2.00000 197 -6.2036 2.00000 198 -6.1603 2.00000 199 -6.1251 2.00000 200 -6.1030 2.00000 201 -6.0624 2.00000 202 -6.0492 2.00000 203 -6.0212 2.00000 204 -5.9431 2.00000 205 -5.8955 2.00000 206 -5.8640 2.00000 207 -5.8621 2.00000 208 -5.8318 2.00000 209 -5.8115 2.00000 210 -5.8065 2.00000 211 -5.7300 2.00000 212 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0.065188 5.68487 13.25026 5.87495 -0.049521 -0.078246 -0.119851 5.60773 2.87842 6.13562 -0.075063 0.122163 -0.053806 0.07973 -0.00359 6.32369 -0.010154 0.004466 -0.050290 3.70907 -0.03721 3.65488 -0.014217 0.043592 0.004076 2.78927 4.86323 3.87258 0.109884 0.061577 -0.069682 2.89367 11.22041 4.25127 0.075489 0.019448 -0.078135 8.99095 12.06783 4.89273 0.016230 -0.007336 0.030827 8.94583 3.95946 4.93491 -0.022725 0.025467 0.080249 2.40068 12.34028 0.97827 0.026332 0.080070 0.118409 1.37192 3.68020 8.93332 0.029832 -0.047898 -0.137628 0.41901 8.02753 0.84426 0.002518 0.071047 -0.114873 3.23098 8.05829 9.03940 0.005147 -0.051634 -0.126703 6.93578 3.91297 0.86514 -0.079194 0.038699 0.014232 6.14943 12.26869 9.21330 -0.043198 -0.064603 0.092917 8.54979 13.29169 7.90990 0.281663 0.103887 -0.566905 8.42350 2.76193 8.02597 0.204553 0.236307 0.058007 3.71593 10.75939 8.09339 1.823101 -0.170722 -1.334804 3.75884 5.23896 8.03155 0.093492 -0.467985 0.088419 -0.07631 5.34272 1.85495 -1.389624 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0.069773 0.047247 -0.012955 4.44585 9.52100 8.74677 -0.224162 0.075826 -0.000983 4.33842 6.52095 8.67469 -0.229181 -0.094269 -0.085991 2.31854 10.59392 8.37993 -1.040785 -0.006552 0.312432 2.26515 5.30884 8.41764 0.087466 -0.060689 -0.178832 8.71271 13.37629 6.41129 -0.013010 0.184635 0.331041 8.64895 2.70485 6.53563 -0.048809 -0.017968 0.045745 4.08373 10.72837 6.64875 -0.286197 0.073790 1.015288 3.89699 5.35610 6.57448 0.066146 0.122098 0.187109 1.29538 7.91424 8.88505 -0.371249 0.132864 0.365828 2.32690 8.17894 0.60358 0.385690 -0.218149 -0.153981 7.55276 10.80271 5.61820 -0.029337 0.094504 0.087583 7.51945 5.30444 5.65197 0.035317 0.035407 0.102464 2.30132 14.12093 9.49430 -0.248113 0.156530 0.532035 2.08692 1.90896 9.36009 0.331674 0.137631 0.215147 6.89817 10.43112 9.42141 0.087676 0.138261 0.203942 7.17982 6.23471 9.55108 0.246824 -0.249495 0.001854 0.81602 11.07905 6.03081 0.088514 -0.108212 0.249668 0.82902 5.08099 5.84877 -0.052566 0.268698 -0.026586 2.90796 7.96789 3.08164 0.135030 -0.059307 -0.038307 4.29173 4.06498 1.46809 0.023574 0.362185 -0.220940 4.17274 11.83297 1.55120 -0.161226 0.329686 -0.045418 8.83633 4.18537 1.19671 0.133287 0.426863 0.162914 8.91160 12.00402 1.40717 0.064475 -0.338177 0.006702 1.31534 5.47340 1.51875 0.756736 0.095164 -0.260659 1.39824 10.74017 1.46818 0.360663 0.169504 -0.024882 8.80988 6.62740 1.32359 0.043713 -0.111279 0.042438 8.93153 9.52203 1.35108 0.162566 0.145308 -0.026019 3.93919 1.63476 1.41827 0.107903 0.110984 0.155304 3.96823 14.23184 1.27241 -0.262776 -0.029105 -0.206541 6.14710 2.56321 1.91106 -0.315907 0.191896 -0.088421 6.18222 13.25666 1.67482 -0.122295 -0.090813 0.025119 9.27629 5.32629 3.32170 0.084057 0.071047 -0.296252 9.51676 10.65959 3.39993 -0.013677 -0.144558 -0.517443 4.36643 2.75600 3.55152 -0.030101 -0.047614 -0.209822 4.47894 13.31136 3.46197 0.135259 0.058370 -0.188088 7.09472 0.25130 0.66880 0.340646 -0.003716 -0.300149 6.14122 -0.32620 9.65682 -0.055482 -0.193684 0.186962 0.85753 2.73944 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-0.051546 0.65392 14.11084 3.69777 0.058925 -0.063043 -0.102795 5.67529 5.98104 1.33103 0.116355 -0.084787 0.000533 5.62007 10.37067 1.08153 0.100692 -0.167144 -0.182505 7.11388 6.34729 0.81380 0.140523 0.266768 0.081203 7.02818 9.87383 0.67748 -0.081705 0.029232 0.076528 0.81095 1.90673 1.18762 0.192255 -0.045569 -0.301769 0.69555 14.44355 1.05599 0.073370 -0.066098 0.089472 2.25422 1.94667 0.64216 0.101799 -0.018704 0.080227 2.24757 14.60663 0.80045 -0.215379 0.178641 -0.030318 7.59105 1.90996 4.10791 0.020775 -0.361579 0.127438 7.57710 14.04952 3.97214 -0.019605 0.195685 0.009954 6.93492 2.96106 3.21471 0.070139 -0.140634 0.126766 7.14535 12.94472 2.95796 0.167262 0.053455 0.247817 5.86402 0.01713 5.90611 0.055632 -0.003628 -0.025744 4.49345 -0.10859 6.70229 0.075201 -0.049837 0.052198 ----------------------------------------------------------------------------------- total drift: 0.028422 -0.043460 -0.002043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.9418012421 eV energy without entropy= -670.9418012421 energy(sigma->0) = -670.94180124 d Force = 0.8060011E-01[-0.405E-01, 0.202E+00] d Energy = 0.7948991E-01 0.111E-02 d Force =-0.1963310E+02[-0.196E+02,-0.197E+02] d Ewald =-0.1963216E+02-0.932E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7276802E-01 (-0.1610776E+01) number of electron 560.0000052 magnetization augmentation part 34.6999270 magnetization free energy = -0.661413092501E+03 energy without entropy= -0.661413092501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3292988E-01 (-0.3907833E-01) number of electron 560.0000052 magnetization augmentation part 34.6903314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 1.0649 free energy = -0.661446022382E+03 energy without entropy= -0.661446022382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3183000E-02 (-0.1124877E-02) number of electron 560.0000052 magnetization augmentation part 34.6944527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 1.0434 1.8093 free energy = -0.661442839382E+03 energy without entropy= -0.661442839382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5550054E-03 (-0.6055915E-03) number of electron 560.0000052 magnetization augmentation part 34.6985919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 2.2413 0.9750 0.9750 free energy = -0.661442284377E+03 energy without entropy= -0.661442284377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3917189E-04 (-0.1050853E-03) number of electron 560.0000052 magnetization augmentation part 34.6963671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.5376 1.0652 1.0652 0.8191 free energy = -0.661442323548E+03 energy without entropy= -0.661442323548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6630339E-04 (-0.2424285E-04) number of electron 560.0000052 magnetization augmentation part 34.6963671 magnetization free energy = -0.661442389852E+03 energy without entropy= -0.661442389852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3208 2 -39.0381 3 -38.3709 4 -38.0580 5 -38.3436 6 -38.2614 7 -38.4747 8 -38.7034 9 -42.1782 10 -42.5028 11 -44.2356 12 -44.0679 13 -44.9627 14 -44.8935 15 -44.2707 16 -44.4061 17 -97.8860 18 -97.8700 19 -98.8296 20 -98.6741 21 -99.1703 22 -98.9668 23 -97.6385 24 -97.8360 25 -97.9552 26 -96.7583 27 -96.2834 28 -96.7192 29 -96.5701 30 -96.4522 31 -96.7630 32 -96.4875 33 -78.8009 34 -77.8692 35 -77.3866 36 -77.8511 37 -77.9865 38 -77.1863 39 -77.2076 40 -77.4347 41 -78.7776 42 -78.8012 43 -78.3212 44 -78.7270 45 -77.5529 46 -77.6468 47 -78.0750 48 -78.1008 49 -80.3232 50 -80.0473 51 -78.3771 52 -78.6315 53 -76.2328 54 -79.1270 55 -79.7493 56 -76.9338 57 -78.8371 58 -79.2080 59 -79.2052 60 -77.2176 61 -77.7282 62 -78.9122 63 -78.1068 64 -78.4933 65 -78.9723 66 -79.1514 67 -78.9820 68 -77.0742 69 -77.5658 70 -77.8279 71 -77.3395 72 -78.6763 73 -78.5090 74 -77.2119 75 -77.3487 76 -76.7891 77 -76.7692 78 -78.3251 79 -78.3301 80 -79.4546 81 -76.9103 82 -76.3710 83 -79.4537 84 -78.2057 85 -77.9838 86 -77.5811 87 -43.3143 88 -44.0112 89 -42.5739 90 -43.9076 91 -41.6369 92 -41.8028 93 -41.7456 94 -42.2117 95 -40.3724 96 -42.4031 97 -40.0789 98 -42.4452 99 -43.0738 100 -40.7868 101 -42.9947 102 -41.0053 103 -42.4631 104 -42.6158 105 -42.1826 106 -43.0047 107 -42.7587 108 -42.4734 109 -40.7533 110 -40.9393 111 -40.5700 112 -40.9491 113 -41.5359 114 -41.5001 115 -41.6881 116 -41.6037 117 -42.6076 118 -40.6538 119 -42.8465 120 -41.0106 121 -40.5260 122 -42.8226 123 -40.1369 124 -42.6088 125 -41.7325 126 -41.5408 127 -41.4159 128 -40.9291 129 -41.2164 130 -41.4600 E-fermi : -2.7476 XC(G=0): -4.1644 alpha+bet : -3.3226 Fermi energy: -2.7475941798 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0406 2.00000 2 -31.7754 2.00000 3 -31.4443 2.00000 4 -31.2090 2.00000 5 -31.1135 2.00000 6 -31.0629 2.00000 7 -30.9875 2.00000 8 -30.7922 2.00000 9 -27.5554 2.00000 10 -27.4032 2.00000 11 -27.2218 2.00000 12 -27.0612 2.00000 13 -26.3395 2.00000 14 -26.2720 2.00000 15 -26.2661 2.00000 16 -26.0716 2.00000 17 -24.8549 2.00000 18 -24.6452 2.00000 19 -24.3278 2.00000 20 -24.1288 2.00000 21 -24.0489 2.00000 22 -23.9375 2.00000 23 -23.8524 2.00000 24 -23.7099 2.00000 25 -23.5667 2.00000 26 -23.5497 2.00000 27 -23.3796 2.00000 28 -23.3563 2.00000 29 -23.3400 2.00000 30 -23.2860 2.00000 31 -23.2343 2.00000 32 -23.2175 2.00000 33 -23.1074 2.00000 34 -23.0263 2.00000 35 -23.0123 2.00000 36 -23.0044 2.00000 37 -22.9801 2.00000 38 -22.9700 2.00000 39 -22.9612 2.00000 40 -22.9053 2.00000 41 -22.8004 2.00000 42 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----------------------------------------------------------------------------------------------- 0.272E+02 0.988E+01 -.302E+02 -.171E-12 0.361E-12 0.713E-11 -.271E+02 -.993E+01 0.303E+02 0.125E-01 0.144E-01 0.404E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14423 8.11017 3.98812 0.025995 0.018603 -0.193495 4.91492 7.94754 6.11911 0.077618 0.003035 0.067100 5.68608 13.25186 5.87099 -0.045693 -0.077288 -0.128572 5.60421 2.87892 6.13420 -0.067275 0.124330 -0.037405 0.08286 -0.00149 6.32571 -0.017782 0.001775 -0.051545 3.70646 -0.03894 3.65480 -0.010291 0.039538 0.004012 2.78818 4.86982 3.87351 0.113064 0.064783 -0.079081 2.89523 11.21813 4.25885 0.072688 0.025316 -0.096149 8.99166 12.06717 4.89215 0.017297 -0.013171 0.024302 8.94446 3.96011 4.93593 -0.027599 0.020932 0.083629 2.40049 12.35006 0.98616 0.044398 0.037583 0.131836 1.37653 3.67056 8.92451 -0.001071 0.010570 -0.170210 0.42709 8.02765 0.84555 -0.015576 0.064791 -0.082266 3.21955 8.05829 9.02973 0.074664 -0.040551 -0.146872 6.92961 3.91368 0.86928 -0.078901 -0.005520 0.045878 6.15025 12.27046 9.21392 0.024152 0.033515 0.014411 8.54987 13.29357 7.90705 0.444495 -0.116974 -0.654514 8.42505 2.76188 8.02537 0.199999 0.327796 0.052079 3.72430 10.75976 8.09155 1.133972 -0.481291 -0.942018 3.75590 5.23953 8.03204 0.194631 -0.372609 0.022986 -0.08443 5.34521 1.85530 -0.755208 -0.177656 0.247273 9.55730 10.81040 1.90974 -0.706619 0.081356 0.525171 4.59431 2.76266 2.08353 0.155615 -0.407666 0.220642 4.76336 13.20333 2.00589 0.136428 -0.607438 0.168326 1.66179 8.05947 5.84093 0.012695 0.019280 0.049816 7.84708 8.18948 7.08077 0.138854 0.021332 0.051486 2.78134 14.23884 6.19420 -0.023142 0.012149 0.066279 2.63101 2.00714 6.41045 -0.097592 0.074605 0.240920 6.95566 -0.05410 4.22798 -0.081204 -0.053436 0.071572 0.64166 -0.05619 2.95231 -0.057507 -0.006704 -0.055605 5.64204 6.22082 3.55776 0.047797 -0.025797 -0.002944 5.49299 9.75021 3.76223 0.022063 -0.073268 -0.018283 4.31425 11.97181 8.73390 0.166318 0.013169 0.211646 4.34257 4.04052 8.60278 -0.079572 0.289007 0.046761 8.91469 11.94646 8.39122 -0.107488 0.059994 0.148216 9.12963 4.06931 8.50808 0.094745 -0.309981 -0.017822 7.05014 13.50853 8.12535 -0.195601 -0.210565 0.260876 7.02078 2.81763 8.35845 -0.043026 0.094699 0.083638 9.26728 14.37802 8.55173 0.086960 0.183613 0.069310 9.14845 1.62870 8.64145 0.174191 -0.097333 0.071145 4.44536 9.51680 8.74404 -0.176845 0.063830 0.013810 4.33518 6.51778 8.67512 -0.262033 0.053126 -0.038286 2.31941 10.59344 8.37705 -0.718262 0.015955 0.259717 2.26556 5.30567 8.40787 -0.096836 -0.074193 -0.076622 8.71683 13.37752 6.41023 0.024507 0.188769 0.253291 8.64891 2.70325 6.53796 -0.014955 0.006891 -0.100539 4.08507 10.72682 6.65645 -0.128156 0.116437 0.594239 3.89901 5.35323 6.57877 0.079175 0.166038 -0.023661 1.28582 7.91134 8.88473 -0.402100 0.118851 0.201010 2.33843 8.18118 0.60153 0.221205 -0.155304 -0.256000 7.55057 10.80491 5.61782 -0.010547 0.109214 0.090445 7.51887 5.30444 5.65223 0.039644 0.028113 0.099019 2.30612 14.12430 9.50005 -0.179692 0.147487 0.497157 2.08931 1.90369 9.36453 0.361922 0.195393 0.307145 6.89941 10.43516 9.42324 0.028089 0.155727 0.237518 7.18712 6.23623 9.55317 0.179022 -0.270713 -0.028987 0.81508 11.07862 6.03219 0.082766 -0.126427 0.218479 0.82776 5.08290 5.84462 -0.025651 0.270185 0.050541 2.91253 7.96505 3.08273 0.144019 -0.062702 -0.080813 4.29667 4.06675 1.46896 0.019919 0.223199 -0.173957 4.17171 11.83144 1.55375 -0.154183 0.302478 -0.034706 8.83573 4.19266 1.19336 -0.022354 0.262497 0.090845 8.91008 11.99748 1.40961 0.064364 -0.183040 -0.053667 1.31573 5.47529 1.51978 0.387858 0.085238 -0.204854 1.39997 10.74364 1.47724 0.583225 0.190498 -0.116856 8.80925 6.63153 1.32770 -0.017929 -0.035614 -0.018198 8.93434 9.52477 1.34982 0.230795 0.027732 -0.067107 3.93843 1.63691 1.41745 -0.011983 -0.041555 0.080204 3.96788 14.22449 1.27164 -0.295347 0.057754 -0.261357 6.14507 2.55751 1.91594 -0.298291 0.205791 -0.094607 6.18209 13.25214 1.67468 -0.012289 -0.068766 -0.006477 9.27421 5.32975 3.31817 0.004364 0.019481 -0.095591 9.51644 10.65870 3.39494 -0.010245 -0.162158 -0.215851 4.36353 2.75615 3.55173 -0.084162 -0.079898 -0.144361 4.48233 13.31412 3.45858 0.105956 0.055506 -0.027505 7.10696 0.25530 0.66318 0.267994 -0.001176 -0.252395 6.12944 -0.33226 9.66441 -0.033382 -0.227287 0.219524 0.85451 2.73990 4.19820 -0.060493 0.032322 -0.036888 0.92219 13.24429 4.11902 -0.138086 -0.061974 -0.162473 6.32866 5.78425 0.60550 -0.088338 -0.101567 -0.206146 6.07405 9.69965 0.51578 -0.079860 0.123590 -0.011558 1.32076 2.10504 0.37468 -0.238092 -0.025520 0.069016 1.46296 14.02345 0.61804 0.044381 0.146092 -0.166393 7.54274 2.88604 4.01769 -0.093718 0.388694 -0.156040 7.59204 13.06902 3.85868 -0.034543 -0.205667 -0.403153 5.44599 0.09658 6.80603 -0.102803 0.011934 0.146841 1.05149 7.95996 7.91376 -0.235508 -0.028686 0.188638 0.55015 8.30690 9.39370 0.146351 -0.096608 -0.327407 2.65735 8.12311 1.57994 0.222658 0.027599 -0.020765 2.95147 7.66616 0.04103 -0.189102 0.067711 0.284253 6.81717 10.50319 5.00857 -0.111764 -0.019114 -0.051179 6.86003 5.61476 4.96102 -0.034580 -0.023465 0.025259 7.73531 10.03217 6.21940 -0.030202 0.026441 -0.010454 7.67887 6.06067 6.26652 0.013491 -0.060836 -0.006478 2.57256 13.92647 8.58992 0.127002 -0.024036 -0.326861 2.63299 1.66044 8.56880 -0.030974 -0.074489 0.063935 1.32989 14.19947 9.42555 0.147335 -0.024592 -0.058322 1.22742 1.44171 9.23264 -0.307540 -0.512913 -0.023193 7.77192 10.27330 9.00251 -0.136119 0.230314 -0.078975 7.65486 5.47649 9.14056 -0.087612 0.153945 0.187162 6.27294 9.73129 9.14184 -0.148126 -0.110659 -0.075621 6.26444 6.14508 9.25211 0.013422 -0.008556 0.036184 0.91651 10.09860 6.03759 -0.027576 0.036743 -0.014217 0.92826 6.07154 5.85493 -0.077885 -0.168076 -0.100369 0.94873 11.34144 6.97348 -0.105888 -0.008817 -0.157231 1.13005 4.82631 6.73490 0.072864 0.073672 0.011457 2.42948 8.04100 3.94508 -0.009949 0.042315 -0.031609 3.86170 8.18091 3.27083 0.013321 0.127143 -0.056402 6.66741 0.10154 1.51823 0.039297 0.055466 0.003359 7.91684 -0.28242 0.71435 -0.121008 0.021153 0.045790 6.29641 -0.17896 8.71565 -0.071179 -0.053162 -0.095933 5.45646 0.32968 9.88636 -0.050937 0.074624 0.057940 1.47907 2.45361 4.93283 -0.019382 0.073104 -0.041770 1.52158 13.55239 4.86226 0.213472 0.107052 0.134542 0.69364 1.90341 3.68375 -0.053928 0.067126 -0.042706 0.65434 14.10860 3.69450 0.048750 -0.031749 -0.110668 5.67347 5.97939 1.32614 0.097523 -0.075731 0.010899 5.61265 10.36975 1.07079 0.100058 -0.198098 -0.202471 7.11035 6.35008 0.80872 0.109731 0.238737 0.066885 7.02159 9.87304 0.67336 -0.153013 0.003125 0.052132 0.81161 1.89952 1.18445 0.171838 -0.049402 -0.275602 0.69379 14.45115 1.05536 0.103182 -0.095921 0.067907 2.25343 1.95091 0.63589 0.031635 -0.008195 0.060580 2.24317 14.61310 0.79437 -0.213123 0.173426 -0.038796 7.59485 1.90723 4.11230 0.028715 -0.416476 0.139514 7.57963 14.05079 3.97162 -0.019705 0.211019 0.014818 6.93102 2.95370 3.21991 0.120709 -0.142101 0.181863 7.14682 12.94579 2.95708 0.196763 0.054040 0.293004 5.86370 0.01775 5.90931 0.059255 -0.006140 -0.039177 4.49341 -0.11232 6.70373 0.032205 -0.056713 0.043807 ----------------------------------------------------------------------------------- total drift: 0.063222 -0.043919 0.107937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.0375373215 eV energy without entropy= -671.0375373215 energy(sigma->0) = -671.03753732 d Force = 0.9511469E-01[ 0.722E-01, 0.118E+00] d Energy = 0.9573608E-01-0.621E-03 d Force =-0.4592516E+01[-0.457E+01,-0.462E+01] d Ewald =-0.4592678E+01 0.162E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.095736 1 .order -0.095115 -0.118035 -0.072195 (g-gl).g = 0.117E+01 g.g = 0.988E+00 gl.gl = 0.916E+00 g(Force) = 0.988E+00 g(Stress)= 0.000E+00 ortho =-0.117E+00 gamma = 1.27482 trial = 0.14081 opt step = 0.32732 (harmonic = 0.36258) maximal distance =0.02844118 next E = -671.086793 (d E = -0.14499) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1190953E-01 (-0.2826963E+01) number of electron 560.0000027 magnetization augmentation part 34.7314090 magnetization free energy = -0.661454233077E+03 energy without entropy= -0.661454233077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5808349E-01 (-0.6897743E-01) number of electron 560.0000027 magnetization augmentation part 34.7194608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.661512316567E+03 energy without entropy= -0.661512316567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5780647E-02 (-0.1998371E-02) number of electron 560.0000027 magnetization augmentation part 34.7236577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0366 1.8424 free energy = -0.661506535920E+03 energy without entropy= -0.661506535920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1050832E-02 (-0.1103212E-02) number of electron 560.0000027 magnetization augmentation part 34.7288151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.2433 0.9768 0.9768 free energy = -0.661505485088E+03 energy without entropy= -0.661505485088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1651235E-04 (-0.1900027E-03) number of electron 560.0000027 magnetization augmentation part 34.7258302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 2.5346 1.0697 1.0697 0.8094 free energy = -0.661505468575E+03 energy without entropy= -0.661505468575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5805910E-04 (-0.4114678E-04) number of electron 560.0000027 magnetization augmentation part 34.7258302 magnetization free energy = -0.661505526635E+03 energy without entropy= -0.661505526635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3118 2 -39.0412 3 -38.4009 4 -38.0584 5 -38.3525 6 -38.2961 7 -38.4661 8 -38.7267 9 -42.1885 10 -42.5077 11 -44.2389 12 -44.0788 13 -44.9755 14 -44.8761 15 -44.2838 16 -44.4854 17 -97.8818 18 -97.8424 19 -98.8182 20 -98.6341 21 -99.1456 22 -98.9296 23 -97.6589 24 -97.8447 25 -97.9457 26 -96.7552 27 -96.3069 28 -96.7404 29 -96.5739 30 -96.4777 31 -96.7537 32 -96.4957 33 -78.8638 34 -77.8376 35 -77.3582 36 -77.8260 37 -78.0348 38 -77.1597 39 -77.2191 40 -77.4273 41 -78.7436 42 -78.7661 43 -78.2012 44 -78.7370 45 -77.5379 46 -77.6348 47 -78.1524 48 -78.0517 49 -80.3131 50 -80.0797 51 -78.3860 52 -78.6251 53 -76.2643 54 -79.1825 55 -79.7655 56 -76.9231 57 -78.8294 58 -79.2070 59 -79.1578 60 -77.2055 61 -77.7126 62 -78.9443 63 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Kinetic 10176.74376 10304.31406 10235.72237 14.46779 -51.39096 -5.79811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.32231 -10.12994 -8.22401 0.39212 -0.36822 0.18451 ------------------------------------------------------------------------------------- Total 11.92116 1.65551 8.26938 0.78516 -3.66202 0.14862 in kB 5.38667 0.74806 3.73659 0.35478 -1.65471 0.06716 external pressure = 3.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- total drift: -0.017548 -0.067972 0.107178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.0922261856 eV energy without entropy= -671.0922261856 energy(sigma->0) = -671.09222619 d Force = 0.5414439E-01[ 0.127E-01, 0.956E-01] d Energy = 0.5468886E-01-0.544E-03 d Force =-0.5999544E+01[-0.595E+01,-0.605E+01] d Ewald =-0.5999878E+01 0.334E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8736648E-01 (-0.6517133E+00) number of electron 560.0000016 magnetization augmentation part 34.7187977 magnetization free energy = -0.661592835056E+03 energy without entropy= -0.661592835056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1606369E-01 (-0.2003392E-01) number of electron 560.0000016 magnetization augmentation part 34.7225773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 1.1770 free energy = -0.661608898742E+03 energy without entropy= -0.661608898742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2103390E-02 (-0.6148631E-03) number of electron 560.0000016 magnetization augmentation part 34.7183487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.1034 1.8761 free energy = -0.661606795352E+03 energy without entropy= -0.661606795352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5669705E-03 (-0.2247741E-03) number of electron 560.0000016 magnetization augmentation part 34.7177729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 2.4279 1.0658 1.0658 free energy = -0.661606228381E+03 energy without entropy= -0.661606228381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2673573E-04 (-0.5341478E-04) number of electron 560.0000016 magnetization augmentation part 34.7177729 magnetization free energy = -0.661606255117E+03 energy without entropy= -0.661606255117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251372 Edisp (eV): -9.58822 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105677.72460104489.28691************ 165.19870 135.87482 446.29807 Hartree114757.92223114034.45118************ 97.50833 94.62251 359.32608 E(xc) -2506.49903 -2508.77892 -2505.05989 -0.45084 1.34765 1.28111 Local ************************215130.46143 -281.15953 -173.48529 -796.60558 n-local -664.85366 -672.52641 -684.88031 3.15070 -6.89028 -4.30359 augment 153.10689 162.02659 158.12359 1.36994 -3.40856 0.12893 Kinetic 10178.10063 10302.45923 10234.25919 13.98564 -51.46125 -6.28004 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.32360 -10.13151 -8.22787 0.38550 -0.37078 0.17800 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.1944721973 eV energy without entropy= -671.1944721973 energy(sigma->0) = -671.19447220 d Force = 0.1022415E+00[ 0.703E-01, 0.134E+00] d Energy = 0.1022460E+00-0.452E-05 d Force = 0.4152621E+02[ 0.414E+02, 0.416E+02] d Ewald = 0.4152595E+02 0.259E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.102246 1 .order -0.102241 -0.134147 -0.070336 (g-gl).g = 0.335E+00 g.g = 0.730E+00 gl.gl = 0.988E+00 g(Force) = 0.730E+00 g(Stress)= 0.000E+00 ortho = 0.679E-01 gamma = 0.33865 trial = 0.17811 opt step = 0.37444 (harmonic = 0.37444) maximal distance =0.01748153 next E = -671.233233 (d E = -0.14101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2180118E-01 (-0.7907616E+00) number of electron 560.0000001 magnetization augmentation part 34.7111073 magnetization free energy = -0.661628029559E+03 energy without entropy= -0.661628029559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1945542E-01 (-0.2451405E-01) number of electron 560.0000001 magnetization augmentation part 34.7158704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.1906 free energy = -0.661647484983E+03 energy without entropy= -0.661647484983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2789968E-02 (-0.7409715E-03) number of electron 560.0000001 magnetization augmentation part 34.7109870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 1.0889 1.8545 free energy = -0.661644695015E+03 energy without entropy= -0.661644695015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8190072E-03 (-0.2692303E-03) number of electron 560.0000001 magnetization augmentation part 34.7101261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 2.3988 1.0559 1.0559 free energy = -0.661643876008E+03 energy without entropy= -0.661643876008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6633716E-05 (-0.6951039E-04) number of electron 560.0000001 magnetization augmentation part 34.7101261 magnetization free energy = -0.661643869374E+03 energy without entropy= -0.661643869374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3581 2 -39.1020 3 -38.4369 4 -38.0938 5 -38.3797 6 -38.3213 7 -38.4915 8 -38.7838 9 -42.2995 10 -42.5401 11 -44.1608 12 -44.0682 13 -44.9991 14 -44.9169 15 -44.3031 16 -44.3539 17 -97.9086 18 -97.8754 19 -98.8395 20 -98.6713 21 -99.1606 22 -98.9660 23 -97.6772 24 -97.8606 25 -97.9628 26 -96.7921 27 -96.3660 28 -96.7766 29 -96.6582 30 -96.5041 31 -96.7838 32 -96.5687 33 -78.7050 34 -77.9393 35 -77.4316 36 -77.9344 37 -77.8853 38 -77.1553 39 -77.1614 40 -77.3956 41 -78.8743 42 -78.7929 43 -78.1053 44 -78.7145 45 -77.7611 46 -77.6578 47 -78.3352 48 -78.0874 49 -80.3269 50 -80.0577 51 -78.4512 52 -78.6569 53 -76.2407 54 -79.1405 55 -79.7557 56 -76.9679 57 -78.8967 58 -79.2459 59 -79.1735 60 -77.1704 61 -77.8087 62 -78.9666 63 -78.1612 64 -78.3582 65 -78.7849 66 -79.1570 67 -79.0050 68 -77.1132 69 -77.4601 70 -77.8863 71 -77.3799 72 -78.7219 73 -78.6431 74 -77.3089 75 -77.4110 76 -76.8373 77 -76.7941 78 -78.3665 79 -78.4104 80 -79.4693 81 -76.9711 82 -76.3888 83 -79.4601 84 -78.2568 85 -78.0694 86 -77.6066 87 -43.3287 88 -44.1566 89 -42.6190 90 -44.0516 91 -41.6750 92 -41.8005 93 -41.8012 94 -42.2728 95 -40.2001 96 -42.4532 97 -40.1530 98 -42.3033 99 -43.0821 100 -40.9202 101 -42.9571 102 -41.0131 103 -42.5366 104 -42.7367 105 -42.2747 106 -43.0106 107 -42.7278 108 -42.4733 109 -40.7383 110 -41.0454 111 -40.5303 112 -40.9222 113 -41.5885 114 -41.5089 115 -41.7282 116 -41.6973 117 -42.6250 118 -40.7926 119 -42.7853 120 -41.0763 121 -40.6407 122 -42.8496 123 -40.1192 124 -42.6626 125 -41.6235 126 -41.5200 127 -41.5293 128 -41.1356 129 -41.2100 130 -41.5157 E-fermi : -2.7629 XC(G=0): -4.1913 alpha+bet : -3.3226 Fermi energy: -2.7628543988 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0780 2.00000 2 -31.8386 2.00000 3 -31.5241 2.00000 4 -31.2251 2.00000 5 -31.1800 2.00000 6 -31.0996 2.00000 7 -31.0471 2.00000 8 -30.8273 2.00000 9 -27.5608 2.00000 10 -27.4484 2.00000 11 -27.2536 2.00000 12 -27.1481 2.00000 13 -26.3954 2.00000 14 -26.3110 2.00000 15 -26.3055 2.00000 16 -26.1185 2.00000 17 -24.9215 2.00000 18 -24.7099 2.00000 19 -24.3130 2.00000 20 -24.1155 2.00000 21 -24.0836 2.00000 22 -23.9983 2.00000 23 -23.8157 2.00000 24 -23.7009 2.00000 25 -23.6296 2.00000 26 -23.5717 2.00000 27 -23.4049 2.00000 28 -23.3634 2.00000 29 -23.3158 2.00000 30 -23.2556 2.00000 31 -23.2043 2.00000 32 -23.1794 2.00000 33 -23.1737 2.00000 34 -23.1171 2.00000 35 -23.0695 2.00000 36 -23.0650 2.00000 37 -23.0504 2.00000 38 -23.0315 2.00000 39 -22.9786 2.00000 40 -22.9369 2.00000 41 -22.8946 2.00000 42 -22.8347 2.00000 43 -22.7819 2.00000 44 -22.3147 2.00000 45 -22.2954 2.00000 46 -22.2178 2.00000 47 -22.1969 2.00000 48 -22.1375 2.00000 49 -22.1341 2.00000 50 -22.1075 2.00000 51 -22.0980 2.00000 52 -22.0339 2.00000 53 -22.0162 2.00000 54 -21.9567 2.00000 55 -21.9024 2.00000 56 -21.8159 2.00000 57 -21.6689 2.00000 58 -21.6597 2.00000 59 -21.5356 2.00000 60 -21.4530 2.00000 61 -21.0962 2.00000 62 -20.9446 2.00000 63 -17.5907 2.00000 64 -16.5393 2.00000 65 -16.4409 2.00000 66 -16.4261 2.00000 67 -16.3228 2.00000 68 -16.3215 2.00000 69 -16.1035 2.00000 70 -16.0212 2.00000 71 -15.5822 2.00000 72 -15.5496 2.00000 73 -15.5050 2.00000 74 -15.3836 2.00000 75 -15.2917 2.00000 76 -15.2697 2.00000 77 -15.0964 2.00000 78 -15.0846 2.00000 79 -14.9582 2.00000 80 -14.7845 2.00000 81 -14.7644 2.00000 82 -14.7523 2.00000 83 -14.7218 2.00000 84 -14.7011 2.00000 85 -14.6720 2.00000 86 -14.6112 2.00000 87 -14.5964 2.00000 88 -14.5828 2.00000 89 -14.5694 2.00000 90 -14.5367 2.00000 91 -14.5128 2.00000 92 -14.3892 2.00000 93 -14.3443 2.00000 94 -14.3219 2.00000 95 -13.4304 2.00000 96 -13.1729 2.00000 97 -13.0808 2.00000 98 -12.8871 2.00000 99 -12.8385 2.00000 100 -12.7943 2.00000 101 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2.00000 250 -4.4728 2.00000 251 -4.4641 2.00000 252 -4.4028 2.00000 253 -4.3902 2.00000 254 -4.3853 2.00000 255 -4.3768 2.00000 256 -4.3292 2.00000 257 -4.3075 2.00000 258 -4.2153 2.00000 259 -4.1774 2.00000 260 -4.1326 2.00000 261 -4.1173 2.00000 262 -4.0722 2.00000 263 -4.0351 2.00000 264 -4.0201 2.00000 265 -3.9878 2.00000 266 -3.9780 2.00000 267 -3.9697 2.00000 268 -3.9425 2.00000 269 -3.8420 2.00000 270 -3.7901 2.00000 271 -3.7704 2.00000 272 -3.7373 2.00000 273 -3.7184 2.00000 274 -3.5832 2.00000 275 -3.5461 2.00000 276 -3.5336 2.00000 277 -3.4521 2.00000 278 -3.3870 2.00000 279 -3.1365 2.00000 280 -3.0313 2.00000 281 -0.0833 0.00000 282 0.0569 0.00000 283 0.7081 0.00000 284 0.8477 0.00000 285 1.0356 0.00000 286 1.1564 0.00000 287 1.3369 0.00000 288 1.7631 0.00000 289 1.8886 0.00000 290 2.0799 0.00000 291 2.2038 0.00000 292 2.4285 0.00000 293 2.4935 0.00000 294 2.5114 0.00000 295 2.5877 0.00000 296 2.6304 0.00000 297 2.6845 0.00000 298 2.7762 0.00000 299 2.9228 0.00000 300 2.9466 0.00000 301 2.9704 0.00000 302 3.0527 0.00000 303 3.1616 0.00000 304 3.2008 0.00000 305 3.2334 0.00000 306 3.2778 0.00000 307 3.2839 0.00000 308 3.3203 0.00000 309 3.3961 0.00000 310 3.4607 0.00000 311 3.5373 0.00000 312 3.5647 0.00000 313 3.5804 0.00000 314 3.6203 0.00000 315 3.6587 0.00000 316 3.6744 0.00000 317 3.7349 0.00000 318 3.7797 0.00000 319 3.7960 0.00000 320 3.8252 0.00000 321 3.8273 0.00000 322 3.8661 0.00000 323 3.8871 0.00000 324 3.9440 0.00000 325 3.9787 0.00000 326 4.0181 0.00000 327 4.0469 0.00000 328 4.0808 0.00000 329 4.0895 0.00000 330 4.1381 0.00000 331 4.1404 0.00000 332 4.1711 0.00000 333 4.1839 0.00000 334 4.2125 0.00000 335 4.2470 0.00000 336 4.2845 0.00000 337 4.3128 0.00000 338 4.3205 0.00000 339 4.3581 0.00000 340 4.3768 0.00000 341 4.3894 0.00000 342 4.4274 0.00000 343 4.4726 0.00000 344 4.4969 0.00000 345 4.5136 0.00000 346 4.5435 0.00000 347 4.5603 0.00000 348 4.5791 0.00000 349 4.6072 0.00000 350 4.6235 0.00000 351 4.6518 0.00000 352 4.6758 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0780 2.00000 2 -31.8386 2.00000 3 -31.5241 2.00000 4 -31.2251 2.00000 5 -31.1800 2.00000 6 -31.0996 2.00000 7 -31.0471 2.00000 8 -30.8273 2.00000 9 -27.5608 2.00000 10 -27.4483 2.00000 11 -27.2536 2.00000 12 -27.1481 2.00000 13 -26.3955 2.00000 14 -26.3110 2.00000 15 -26.3056 2.00000 16 -26.1185 2.00000 17 -24.9215 2.00000 18 -24.7099 2.00000 19 -24.3131 2.00000 20 -24.1155 2.00000 21 -24.0837 2.00000 22 -23.9983 2.00000 23 -23.8158 2.00000 24 -23.7008 2.00000 25 -23.6293 2.00000 26 -23.5717 2.00000 27 -23.4049 2.00000 28 -23.3633 2.00000 29 -23.3156 2.00000 30 -23.2555 2.00000 31 -23.2049 2.00000 32 -23.1786 2.00000 33 -23.1734 2.00000 34 -23.1150 2.00000 35 -23.0692 2.00000 36 -23.0665 2.00000 37 -23.0528 2.00000 38 -23.0319 2.00000 39 -22.9784 2.00000 40 -22.9346 2.00000 41 -22.8943 2.00000 42 -22.8347 2.00000 43 -22.7831 2.00000 44 -22.3149 2.00000 45 -22.2954 2.00000 46 -22.2174 2.00000 47 -22.1973 2.00000 48 -22.1371 2.00000 49 -22.1339 2.00000 50 -22.1075 2.00000 51 -22.0977 2.00000 52 -22.0344 2.00000 53 -22.0159 2.00000 54 -21.9566 2.00000 55 -21.9020 2.00000 56 -21.8159 2.00000 57 -21.6694 2.00000 58 -21.6604 2.00000 59 -21.5355 2.00000 60 -21.4530 2.00000 61 -21.0963 2.00000 62 -20.9447 2.00000 63 -17.5921 2.00000 64 -16.5400 2.00000 65 -16.4339 2.00000 66 -16.4234 2.00000 67 -16.3369 2.00000 68 -16.3225 2.00000 69 -16.0874 2.00000 70 -16.0205 2.00000 71 -15.5822 2.00000 72 -15.5500 2.00000 73 -15.5087 2.00000 74 -15.3860 2.00000 75 -15.2922 2.00000 76 -15.2698 2.00000 77 -15.0964 2.00000 78 -15.0846 2.00000 79 -14.9576 2.00000 80 -14.7849 2.00000 81 -14.7651 2.00000 82 -14.7525 2.00000 83 -14.7216 2.00000 84 -14.7004 2.00000 85 -14.6744 2.00000 86 -14.6122 2.00000 87 -14.6009 2.00000 88 -14.5821 2.00000 89 -14.5658 2.00000 90 -14.5372 2.00000 91 -14.5140 2.00000 92 -14.3893 2.00000 93 -14.3449 2.00000 94 -14.3213 2.00000 95 -13.4294 2.00000 96 -13.1701 2.00000 97 -13.0791 2.00000 98 -12.8877 2.00000 99 -12.8362 2.00000 100 -12.7930 2.00000 101 -12.3731 2.00000 102 -12.2626 2.00000 103 -12.1464 2.00000 104 -12.0248 2.00000 105 -11.9986 2.00000 106 -11.7814 2.00000 107 -11.6946 2.00000 108 -11.6280 2.00000 109 -11.5686 2.00000 110 -11.3894 2.00000 111 -11.3701 2.00000 112 -11.2492 2.00000 113 -11.2068 2.00000 114 -10.9986 2.00000 115 -10.9885 2.00000 116 -10.8944 2.00000 117 -10.8508 2.00000 118 -10.7678 2.00000 119 -10.7517 2.00000 120 -10.6626 2.00000 121 -10.6277 2.00000 122 -10.5587 2.00000 123 -10.4711 2.00000 124 -10.2534 2.00000 125 -10.1795 2.00000 126 -10.1725 2.00000 127 -10.1511 2.00000 128 -10.0382 2.00000 129 -10.0301 2.00000 130 -9.9121 2.00000 131 -9.8658 2.00000 132 -9.8530 2.00000 133 -9.8271 2.00000 134 -9.6794 2.00000 135 -9.6053 2.00000 136 -9.5426 2.00000 137 -9.5317 2.00000 138 -9.5248 2.00000 139 -9.5063 2.00000 140 -9.3781 2.00000 141 -9.3509 2.00000 142 -9.2836 2.00000 143 -9.2659 2.00000 144 -9.2412 2.00000 145 -9.1658 2.00000 146 -9.1242 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----------------------------------------------------------------------------------- total drift: -0.053550 -0.018740 0.136702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.2337097108 eV energy without entropy= -671.2337097108 energy(sigma->0) = -671.23370971 d Force = 0.3952503E-01[ 0.152E-02, 0.775E-01] d Energy = 0.3923751E-01 0.288E-03 d Force = 0.4552672E+02[ 0.454E+02, 0.457E+02] d Ewald = 0.4552638E+02 0.338E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5724490E-01 (-0.6565315E+00) number of electron 559.9999987 magnetization augmentation part 34.6909024 magnetization free energy = -0.661701120913E+03 energy without entropy= -0.661701120913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1515298E-01 (-0.1821388E-01) number of electron 559.9999987 magnetization augmentation part 34.7015704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 1.1448 free energy = -0.661716273897E+03 energy without entropy= -0.661716273897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1747030E-02 (-0.5907797E-03) number of electron 559.9999987 magnetization augmentation part 34.6944471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 1.0536 1.8976 free energy = -0.661714526867E+03 energy without entropy= -0.661714526867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2405549E-03 (-0.2396912E-03) number of electron 559.9999987 magnetization augmentation part 34.6917203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 2.2791 1.0183 1.0183 free energy = -0.661714286312E+03 energy without entropy= -0.661714286312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7919582E-04 (-0.4402662E-04) number of electron 559.9999987 magnetization augmentation part 34.6917203 magnetization free energy = -0.661714365508E+03 energy without entropy= -0.661714365508E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 315 3.6611 0.00000 316 3.6757 0.00000 317 3.7320 0.00000 318 3.7689 0.00000 319 3.7821 0.00000 320 3.8127 0.00000 321 3.8252 0.00000 322 3.8538 0.00000 323 3.8825 0.00000 324 3.9337 0.00000 325 3.9664 0.00000 326 4.0165 0.00000 327 4.0336 0.00000 328 4.0662 0.00000 329 4.0826 0.00000 330 4.1336 0.00000 331 4.1457 0.00000 332 4.1672 0.00000 333 4.1786 0.00000 334 4.2091 0.00000 335 4.2417 0.00000 336 4.2904 0.00000 337 4.3002 0.00000 338 4.3030 0.00000 339 4.3518 0.00000 340 4.3635 0.00000 341 4.3890 0.00000 342 4.4325 0.00000 343 4.4606 0.00000 344 4.4931 0.00000 345 4.5176 0.00000 346 4.5325 0.00000 347 4.5520 0.00000 348 4.5666 0.00000 349 4.6090 0.00000 350 4.6215 0.00000 351 4.6461 0.00000 352 4.6693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0848 2.00000 2 -31.8461 2.00000 3 -31.5180 2.00000 4 -31.2379 2.00000 5 -31.1694 2.00000 6 -31.1035 2.00000 7 -31.0461 2.00000 8 -30.8367 2.00000 9 -27.5547 2.00000 10 -27.4123 2.00000 11 -27.2265 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3.08150 0.033980 -0.037663 -0.028941 4.31016 4.07074 1.46832 0.036385 -0.108142 -0.027210 4.16529 11.83305 1.55967 -0.057358 -0.188132 -0.012497 8.82512 4.21142 1.18465 -0.173260 0.068446 0.061186 8.90570 11.98470 1.41017 -0.080601 0.088111 -0.069149 1.31160 5.48273 1.51886 -0.076144 0.069219 -0.090772 1.42446 10.75935 1.49482 -0.318415 0.119807 0.125355 8.80453 6.64462 1.33455 -0.034030 0.080606 -0.070602 8.95112 9.52738 1.34268 0.151497 -0.126489 -0.070655 3.93210 1.63581 1.41614 0.009942 0.015691 0.127067 3.95816 14.20709 1.26141 -0.014599 -0.279927 0.016612 6.13224 2.55025 1.92511 0.034713 0.072320 -0.071794 6.18596 13.23810 1.67293 -0.069903 -0.117633 -0.037845 9.26530 5.33659 3.31648 -0.050433 -0.041590 0.060514 9.51419 10.65010 3.39290 -0.109787 -0.171926 0.277950 4.35091 2.75224 3.55234 -0.106690 -0.101700 0.016132 4.49355 13.32165 3.45741 0.076098 -0.076428 0.031059 7.14190 0.26639 0.64453 0.025966 0.053323 -0.040717 6.09763 -0.35555 9.68946 -0.137755 -0.040833 -0.061255 0.84627 2.74195 4.19390 -0.022797 0.063324 -0.025153 0.92349 13.23940 4.10752 0.104537 0.021946 0.101858 6.32460 5.78124 0.58866 0.081450 0.136336 -0.032787 6.05634 9.69012 0.49840 -0.028507 -0.116467 -0.175438 1.30999 2.10225 0.36491 0.069793 0.028180 -0.159392 1.45456 14.03871 0.61076 -0.021073 0.090421 -0.220901 7.53770 2.88403 4.02711 0.102915 -0.350830 0.112372 7.60051 13.06910 3.84751 0.231268 0.189524 0.176485 5.43851 0.10538 6.81434 0.024619 0.013210 -0.007111 1.00115 7.95277 7.92026 -0.235426 -0.044513 0.017614 0.53937 8.32218 9.38440 -0.256146 0.129242 0.021889 2.68932 8.13183 1.56233 0.151079 0.046291 -0.038875 2.95150 7.64180 0.04339 0.100182 -0.175121 -0.016159 6.80972 10.50527 5.00760 0.000506 0.035804 0.031767 6.85712 5.61428 4.96302 0.002397 -0.028714 0.056125 7.73513 10.03999 6.21806 -0.027794 0.040229 -0.012862 7.68037 6.05782 6.26811 0.029441 0.016219 0.053307 2.58619 13.93585 8.59909 -0.005458 0.090831 0.282342 2.63900 1.63818 8.58858 -0.012231 -0.028699 0.162884 1.34491 14.19713 9.43968 -0.022143 -0.003660 -0.025743 1.23529 1.40685 9.25394 0.282829 -0.054060 0.133371 7.77085 10.29875 9.00390 -0.168308 0.209233 -0.053401 7.65867 5.46138 9.17293 0.084158 -0.164522 -0.003255 6.27470 9.73433 9.15417 0.058928 0.106094 0.012849 6.27737 6.14128 9.27741 0.019917 -0.030259 0.026867 0.91702 10.09736 6.04322 -0.005236 -0.090338 0.027698 0.92439 6.07443 5.84097 -0.044652 0.165178 -0.073776 0.93355 11.34553 6.97405 -0.031457 -0.012524 0.075099 1.13588 4.83643 6.72479 0.104942 0.109423 0.034634 2.43275 8.04562 3.93801 0.026146 0.026930 -0.109304 3.86697 8.20121 3.28143 0.076186 0.126045 -0.073690 6.67149 0.11593 1.48774 0.079717 0.103111 -0.149368 7.92693 -0.29789 0.72010 0.058105 -0.071399 0.011801 6.28946 -0.19925 8.73952 -0.093770 -0.129078 0.170846 5.45345 0.34495 9.89841 0.078030 -0.096092 0.052735 1.47334 2.46042 4.92692 -0.024315 0.062390 -0.040263 1.52732 13.55436 4.85828 0.017504 0.008172 -0.108359 0.68742 1.90534 3.67937 -0.051011 0.065385 -0.042469 0.65658 14.10341 3.68182 0.036375 -0.027037 -0.102725 5.67142 5.97276 1.31398 0.090432 -0.079782 -0.055633 5.59541 10.36152 1.03757 -0.110774 0.039172 0.006635 7.10211 6.36252 0.79681 -0.069134 0.032526 -0.024418 6.99791 9.87010 0.66366 0.019366 0.007247 0.038328 0.81646 1.87848 1.17090 -0.038406 -0.117212 0.007458 0.69328 14.46626 1.05554 -0.034392 -0.052632 0.107475 2.24855 1.96205 0.62091 -0.055614 0.010992 0.014318 2.22587 14.63592 0.77727 -0.079587 0.216734 -0.047055 7.60542 1.89003 4.12827 -0.020337 0.220093 0.085603 7.58533 14.05863 3.97045 -0.025450 -0.115484 -0.040823 6.92579 2.93069 3.23942 -0.035785 -0.054686 -0.054804 7.15651 12.94972 2.96234 -0.020002 -0.028257 -0.183086 5.86430 0.01916 5.91731 -0.020174 0.005190 0.125244 4.49216 -0.12417 6.70863 -0.016868 -0.061246 0.042559 ----------------------------------------------------------------------------------- total drift: 0.042382 -0.091149 0.136458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.3036516143 eV energy without entropy= -671.3036516143 energy(sigma->0) = -671.30365161 d Force = 0.6997064E-01[ 0.507E-01, 0.892E-01] d Energy = 0.6994190E-01 0.287E-04 d Force = 0.6115512E+02[ 0.611E+02, 0.612E+02] d Ewald = 0.6115512E+02-0.454E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.069942 1 .order -0.069971 -0.089220 -0.050722 (g-gl).g = 0.449E+00 g.g = 0.406E+00 gl.gl = 0.730E+00 g(Force) = 0.406E+00 g(Stress)= 0.000E+00 ortho = 0.774E-02 gamma = 0.61493 trial = 0.21738 opt step = 0.50378 (harmonic = 0.50378) maximal distance =0.01674770 next E = -671.337094 (d E = -0.10338) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1117168E-01 (-0.1138128E+01) number of electron 559.9999976 magnetization augmentation part 34.6681906 magnetization free energy = -0.661725457990E+03 energy without entropy= -0.661725457990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2642266E-01 (-0.3177840E-01) number of electron 559.9999976 magnetization augmentation part 34.6825047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 free energy = -0.661751880646E+03 energy without entropy= -0.661751880646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3070565E-02 (-0.1005332E-02) number of electron 559.9999976 magnetization augmentation part 34.6728108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 1.0388 1.9326 free energy = -0.661748810081E+03 energy without entropy= -0.661748810081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5547373E-03 (-0.4332531E-03) number of electron 559.9999976 magnetization augmentation part 34.6688125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 2.2846 0.9932 0.9932 free energy = -0.661748255344E+03 energy without entropy= -0.661748255344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5818817E-04 (-0.8017181E-04) number of electron 559.9999976 magnetization augmentation part 34.6688125 magnetization free energy = -0.661748313532E+03 energy without entropy= -0.661748313532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3662 2 -39.1115 3 -38.4043 4 -38.1109 5 -38.3843 6 -38.3145 7 -38.5203 8 -38.7602 9 -42.2867 10 -42.5343 11 -44.1341 12 -44.0182 13 -45.0055 14 -44.9397 15 -44.2963 16 -44.2673 17 -97.9642 18 -97.9081 19 -98.8556 20 -98.7246 21 -99.1865 22 -99.0075 23 -97.6911 24 -97.8716 25 -97.9546 26 -96.8086 27 -96.3731 28 -96.7935 29 -96.6611 30 -96.5147 31 -96.7995 32 -96.5841 33 -78.6690 34 -77.9454 35 -77.4902 36 -77.9804 37 -77.8412 38 -77.2040 39 -77.2939 40 -77.3931 41 -78.9632 42 -78.8406 43 -78.2932 44 -78.7120 45 -77.7791 46 -77.6420 47 -78.1123 48 -78.1778 49 -80.3647 50 -80.0578 51 -78.4378 52 -78.6698 53 -76.2668 54 -79.0880 55 -79.7394 56 -77.0090 57 -78.9073 58 -79.2501 59 -79.1923 60 -77.2232 61 -77.8767 62 -78.9215 63 -78.1564 64 -78.5115 65 -78.7787 66 -79.1435 67 -79.1039 68 -77.0901 69 -77.4746 70 -77.9557 71 -77.3558 72 -78.6997 73 -78.6431 74 -77.2549 75 -77.3656 76 -76.8554 77 -76.7987 78 -78.3814 79 -78.3846 80 -79.4682 81 -77.0196 82 -76.3975 83 -79.4485 84 -78.2850 85 -78.0589 86 -77.5955 87 -43.4779 88 -44.1253 89 -42.5459 90 -43.9576 91 -41.6459 92 -41.8101 93 -41.7807 94 -42.2897 95 -40.2674 96 -42.3451 97 -40.1154 98 -42.1801 99 -43.0403 100 -40.9724 101 -42.9638 102 -41.1184 103 -42.5497 104 -42.7729 105 -42.3029 106 -43.0421 107 -42.7054 108 -42.4740 109 -40.8000 110 -41.0176 111 -40.5080 112 -40.9074 113 -41.6221 114 -41.4126 115 -41.7466 116 -41.6445 117 -42.6188 118 -40.8748 119 -42.7869 120 -41.1903 121 -40.6160 122 -42.8831 123 -40.1637 124 -42.6670 125 -41.6067 126 -41.5063 127 -41.6445 128 -41.1870 129 -41.1921 130 -41.4821 E-fermi : -2.7771 XC(G=0): -4.1645 alpha+bet : -3.3226 Fermi energy: -2.7770633332 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0864 2.00000 2 -31.8484 2.00000 3 -31.5013 2.00000 4 -31.2533 2.00000 5 -31.1478 2.00000 6 -31.1047 2.00000 7 -31.0403 2.00000 8 -30.8438 2.00000 9 -27.5494 2.00000 10 -27.3627 2.00000 11 -27.2069 2.00000 12 -27.0863 2.00000 13 -26.3586 2.00000 14 -26.2876 2.00000 15 -26.2663 2.00000 16 -26.1446 2.00000 17 -24.9851 2.00000 18 -24.6594 2.00000 19 -24.2914 2.00000 20 -24.1146 2.00000 21 -24.0948 2.00000 22 -24.0240 2.00000 23 -23.7063 2.00000 24 -23.6983 2.00000 25 -23.6418 2.00000 26 -23.5471 2.00000 27 -23.3953 2.00000 28 -23.3741 2.00000 29 -23.2655 2.00000 30 -23.2548 2.00000 31 -23.2300 2.00000 32 -23.2250 2.00000 33 -23.0812 2.00000 34 -23.0777 2.00000 35 -23.0624 2.00000 36 -23.0321 2.00000 37 -23.0188 2.00000 38 -22.9901 2.00000 39 -22.9675 2.00000 40 -22.9624 2.00000 41 -22.8604 2.00000 42 -22.8508 2.00000 43 -22.7816 2.00000 44 -22.2973 2.00000 45 -22.2720 2.00000 46 -22.2370 2.00000 47 -22.2341 2.00000 48 -22.2164 2.00000 49 -22.1151 2.00000 50 -22.0787 2.00000 51 -22.0492 2.00000 52 -22.0389 2.00000 53 -21.9656 2.00000 54 -21.9105 2.00000 55 -21.8939 2.00000 56 -21.8711 2.00000 57 -21.7482 2.00000 58 -21.7358 2.00000 59 -21.5607 2.00000 60 -21.4426 2.00000 61 -21.1127 2.00000 62 -20.9648 2.00000 63 -17.5814 2.00000 64 -16.5552 2.00000 65 -16.4523 2.00000 66 -16.4385 2.00000 67 -16.3388 2.00000 68 -16.3271 2.00000 69 -16.1120 2.00000 70 -16.0260 2.00000 71 -15.5932 2.00000 72 -15.5568 2.00000 73 -15.5148 2.00000 74 -15.3943 2.00000 75 -15.3025 2.00000 76 -15.2788 2.00000 77 -15.0708 2.00000 78 -15.0628 2.00000 79 -14.9410 2.00000 80 -14.8089 2.00000 81 -14.7827 2.00000 82 -14.7486 2.00000 83 -14.7298 2.00000 84 -14.6707 2.00000 85 -14.6495 2.00000 86 -14.6166 2.00000 87 -14.6011 2.00000 88 -14.5829 2.00000 89 -14.5638 2.00000 90 -14.5294 2.00000 91 -14.5058 2.00000 92 -14.4062 2.00000 93 -14.3599 2.00000 94 -14.3374 2.00000 95 -13.4613 2.00000 96 -13.2310 2.00000 97 -13.1252 2.00000 98 -12.9322 2.00000 99 -12.8459 2.00000 100 -12.7043 2.00000 101 -12.3895 2.00000 102 -12.2615 2.00000 103 -12.1688 2.00000 104 -12.0404 2.00000 105 -12.0152 2.00000 106 -11.7840 2.00000 107 -11.7240 2.00000 108 -11.6269 2.00000 109 -11.5849 2.00000 110 -11.4065 2.00000 111 -11.2557 2.00000 112 -11.2470 2.00000 113 -11.2133 2.00000 114 -10.9979 2.00000 115 -10.9914 2.00000 116 -10.8685 2.00000 117 -10.8562 2.00000 118 -10.7813 2.00000 119 -10.7525 2.00000 120 -10.6533 2.00000 121 -10.6369 2.00000 122 -10.5805 2.00000 123 -10.4808 2.00000 124 -10.2343 2.00000 125 -10.2172 2.00000 126 -10.1929 2.00000 127 -10.1819 2.00000 128 -10.0684 2.00000 129 -10.0439 2.00000 130 -9.9492 2.00000 131 -9.9193 2.00000 132 -9.8889 2.00000 133 -9.8453 2.00000 134 -9.7031 2.00000 135 -9.6801 2.00000 136 -9.5658 2.00000 137 -9.5204 2.00000 138 -9.5169 2.00000 139 -9.4847 2.00000 140 -9.3670 2.00000 141 -9.3339 2.00000 142 -9.2745 2.00000 143 -9.2485 2.00000 144 -9.2277 2.00000 145 -9.1585 2.00000 146 -9.1293 2.00000 147 -9.1125 2.00000 148 -9.0795 2.00000 149 -9.0391 2.00000 150 -8.9972 2.00000 151 -8.8732 2.00000 152 -8.8613 2.00000 153 -8.8055 2.00000 154 -8.6029 2.00000 155 -8.5284 2.00000 156 -8.4927 2.00000 157 -8.4329 2.00000 158 -8.4010 2.00000 159 -8.3772 2.00000 160 -8.2828 2.00000 161 -8.1988 2.00000 162 -8.0702 2.00000 163 -8.0472 2.00000 164 -8.0082 2.00000 165 -7.8464 2.00000 166 -7.7627 2.00000 167 -7.7023 2.00000 168 -7.6724 2.00000 169 -7.4709 2.00000 170 -7.4190 2.00000 171 -7.3863 2.00000 172 -7.3557 2.00000 173 -7.2925 2.00000 174 -7.1729 2.00000 175 -7.1349 2.00000 176 -7.1026 2.00000 177 -7.0724 2.00000 178 -7.0551 2.00000 179 -6.9904 2.00000 180 -6.9693 2.00000 181 -6.8850 2.00000 182 -6.8779 2.00000 183 -6.8239 2.00000 184 -6.7789 2.00000 185 -6.7680 2.00000 186 -6.7487 2.00000 187 -6.6880 2.00000 188 -6.6835 2.00000 189 -6.6789 2.00000 190 -6.6054 2.00000 191 -6.5389 2.00000 192 -6.5293 2.00000 193 -6.4939 2.00000 194 -6.4719 2.00000 195 -6.4555 2.00000 196 -6.4156 2.00000 197 -6.2422 2.00000 198 -6.2146 2.00000 199 -6.1795 2.00000 200 -6.1540 2.00000 201 -6.1209 2.00000 202 -6.0915 2.00000 203 -6.0524 2.00000 204 -5.9900 2.00000 205 -5.9547 2.00000 206 -5.9046 2.00000 207 -5.8999 2.00000 208 -5.8920 2.00000 209 -5.8569 2.00000 210 -5.8223 2.00000 211 -5.7792 2.00000 212 -5.7281 2.00000 213 -5.7160 2.00000 214 -5.6915 2.00000 215 -5.6819 2.00000 216 -5.6574 2.00000 217 -5.6468 2.00000 218 -5.6130 2.00000 219 -5.5996 2.00000 220 -5.5674 2.00000 221 -5.5372 2.00000 222 -5.5274 2.00000 223 -5.5196 2.00000 224 -5.5039 2.00000 225 -5.4367 2.00000 226 -5.3645 2.00000 227 -5.3141 2.00000 228 -5.2849 2.00000 229 -5.2189 2.00000 230 -5.2099 2.00000 231 -5.1265 2.00000 232 -5.1203 2.00000 233 -5.0901 2.00000 234 -5.0351 2.00000 235 -5.0190 2.00000 236 -4.9537 2.00000 237 -4.8664 2.00000 238 -4.8529 2.00000 239 -4.8358 2.00000 240 -4.8266 2.00000 241 -4.7658 2.00000 242 -4.7120 2.00000 243 -4.6746 2.00000 244 -4.6521 2.00000 245 -4.6355 2.00000 246 -4.6203 2.00000 247 -4.6059 2.00000 248 -4.5885 2.00000 249 -4.5494 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----------------------------------------------------------------------------------- 8.13826 8.11499 3.96866 0.031782 -0.007406 -0.155648 4.93334 7.94145 6.13162 0.079716 0.015999 0.027474 5.68686 13.25276 5.85262 -0.046005 -0.076193 -0.061391 5.59068 2.88789 6.12948 -0.033322 0.102182 0.006722 0.09044 0.00501 6.32888 -0.030962 0.032810 -0.055960 3.69816 -0.04243 3.65432 -0.005808 0.013450 -0.023230 2.79164 4.89278 3.87047 0.109186 0.036606 -0.108866 2.90373 11.21328 4.27482 0.048410 0.042522 -0.109254 8.99523 12.06395 4.89086 0.017554 -0.020089 -0.037861 8.93883 3.96351 4.94358 -0.014858 0.032511 0.025492 2.40205 12.38011 1.01650 -0.083927 0.199717 0.027945 1.38992 3.64434 8.88751 0.114987 -0.166390 -0.116320 0.44940 8.03033 0.84715 0.042671 -0.050122 -0.065424 3.19058 8.05743 8.99189 -0.120144 -0.021608 -0.113719 6.90766 3.91330 0.88525 0.002150 0.071215 -0.012024 6.15800 12.28527 9.21266 -0.027811 0.022817 0.101271 8.57183 13.29319 7.88578 -0.600857 0.088994 0.171900 8.43411 2.77250 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13.50385 8.11326 0.503155 -0.069145 -0.051006 7.02604 2.83708 8.36257 0.172475 0.050019 0.032138 9.27791 14.37529 8.55141 0.076849 0.063531 -0.087194 9.15566 1.62182 8.63975 -0.037670 0.192945 -0.104166 4.44264 9.50299 8.73880 0.014207 -0.267142 0.131698 4.30963 6.52188 8.67831 -0.204256 0.028820 -0.070621 2.32220 10.59278 8.37465 -0.264338 -0.133054 0.185520 2.25133 5.29020 8.37934 0.171164 -0.070116 -0.148512 8.73625 13.39072 6.39914 0.105598 0.110410 0.043362 8.65020 2.70146 6.53107 -0.048216 0.060639 0.207434 4.10020 10.73067 6.66002 -0.080720 0.000155 0.654657 3.91101 5.35631 6.57505 0.122434 0.105275 -0.043186 1.24513 7.90253 8.87813 0.011117 -0.033343 0.344907 2.36507 8.19038 0.58267 0.150435 -0.072288 0.109148 7.54171 10.81770 5.62008 -0.147462 -0.002150 0.003138 7.51814 5.30412 5.65613 -0.031158 -0.020633 0.022766 2.32287 14.13836 9.52568 -0.105996 0.041448 -0.098267 2.10593 1.89233 9.39665 -0.301087 -0.433437 -0.108099 6.89813 10.44949 9.44085 -0.033381 -0.112075 0.090334 7.20823 6.23144 9.55948 0.088000 0.111998 0.189501 0.81382 11.07310 6.03907 -0.023399 0.074869 -0.054312 0.82297 5.09692 5.83851 -0.098764 -0.142974 -0.070645 2.93255 7.95363 3.07999 0.005507 -0.023919 0.014054 4.31325 4.06947 1.46780 0.008788 -0.014027 -0.077040 4.16288 11.83342 1.56046 -0.050166 -0.322076 -0.021478 8.81886 4.21436 1.18313 -0.023039 0.200776 0.152334 8.90282 11.98657 1.40724 0.068042 -0.220816 0.079629 1.30684 5.48511 1.51762 0.228783 0.078904 -0.135633 1.43067 10.76498 1.49748 -0.511498 0.058898 0.203170 8.80218 6.64834 1.33407 0.049895 0.045045 -0.030479 8.95751 9.52552 1.33986 0.111565 -0.102072 -0.045266 3.93000 1.63401 1.41736 0.049129 0.084299 0.121991 3.95458 14.20183 1.25822 0.020637 -0.305783 0.055856 6.12797 2.55177 1.92523 0.157565 -0.009520 -0.063463 6.18782 13.23418 1.67195 -0.225761 -0.132336 -0.050989 9.26207 5.33676 3.31986 0.030098 -0.015324 -0.150706 9.51227 10.64564 3.40001 -0.094640 -0.162649 -0.071672 4.34643 2.74960 3.55384 -0.054682 -0.050502 -0.139308 4.49665 13.32246 3.46058 0.076425 -0.110280 -0.186596 7.14773 0.26922 0.64074 0.156664 0.018880 -0.105843 6.09070 -0.36150 9.69449 -0.141921 0.003561 -0.138741 0.84461 2.74295 4.19286 -0.029712 0.074543 -0.028961 0.92345 13.23717 4.10539 0.186717 0.147613 0.153515 6.32542 5.78239 0.58401 0.022408 0.125942 0.022108 6.05400 9.68873 0.49419 -0.128754 -0.183352 -0.227910 1.30950 2.10197 0.36120 -0.030696 0.027137 -0.111158 1.45197 14.04388 0.60668 0.053083 0.018264 -0.251589 7.53648 2.88243 4.02773 0.190343 -0.439144 0.218805 7.60397 13.07014 3.84474 0.272684 0.222559 0.289552 5.43754 0.10718 6.81656 -0.025492 -0.000226 -0.022689 0.98961 7.95087 7.92521 -0.285594 -0.049319 -0.229165 0.53393 8.32652 9.38237 -0.157192 0.068766 -0.020415 2.69884 8.13356 1.56079 0.051460 0.074285 -0.133043 2.95370 7.63449 0.04375 -0.040732 -0.050716 0.068318 6.80766 10.50573 5.00727 0.035942 0.057211 0.062755 6.85647 5.61373 4.96415 0.008074 -0.026723 0.055722 7.73471 10.04154 6.21785 -0.034928 0.072962 -0.034449 7.68106 6.05731 6.26907 0.029373 0.013531 0.047735 2.58844 13.93866 8.60380 0.044341 0.065742 0.171744 2.64070 1.63312 8.59248 -0.076708 0.023916 0.291944 1.34585 14.19664 9.44117 0.146932 -0.007859 0.004237 1.23683 1.39664 9.25853 0.417569 0.071298 0.179319 7.76881 10.30645 9.00267 -0.228124 0.208945 -0.017333 7.65986 5.45786 9.17923 0.087657 -0.180770 -0.014885 6.27502 9.73549 9.15597 0.066155 0.114674 0.017131 6.28142 6.14047 9.28259 -0.105638 -0.050719 -0.012088 0.91688 10.09650 6.04449 -0.001031 -0.105304 0.025084 0.92278 6.07552 5.83719 -0.036958 0.220080 -0.063580 0.93032 11.34602 6.97478 -0.038028 -0.020866 0.040092 1.13810 4.83993 6.72260 0.134346 0.100161 0.108128 2.43315 8.04693 3.93614 0.054654 0.022343 -0.160016 3.86892 8.20669 3.28198 0.072323 0.122285 -0.073181 6.67405 0.11998 1.47978 0.014233 0.092015 -0.057436 7.92961 -0.30186 0.72156 -0.006763 -0.014390 -0.009524 6.28700 -0.20421 8.74444 -0.099670 -0.147468 0.214649 5.45350 0.34692 9.90131 0.092925 -0.124880 0.057514 1.47188 2.46276 4.92511 -0.014832 0.050716 -0.028890 1.53043 13.55584 4.85809 -0.064761 -0.038966 -0.203860 0.68550 1.90691 3.67800 -0.047697 0.057576 -0.043044 0.65742 14.10290 3.67757 0.050461 -0.096794 -0.062969 5.67234 5.97039 1.31174 0.108164 -0.078415 -0.091600 5.59205 10.35910 1.03072 -0.153579 0.087673 0.049635 7.09995 6.36593 0.79481 -0.040714 0.024324 -0.030492 6.99188 9.86935 0.66250 0.158343 0.029588 0.052122 0.81736 1.87318 1.16815 -0.026409 -0.102533 -0.045154 0.69432 14.46711 1.05666 -0.131100 -0.009027 0.150106 2.24591 1.96417 0.61868 0.043677 -0.001999 0.023007 2.22103 14.64310 0.77375 -0.070964 0.210622 -0.059573 7.60723 1.88702 4.13274 -0.032404 0.287966 0.075054 7.58588 14.05969 3.96988 -0.022130 -0.130952 -0.043410 6.92594 2.92536 3.24393 -0.105199 -0.034236 -0.146826 7.15939 12.95042 2.96347 -0.069411 -0.046166 -0.283010 5.86453 0.01942 5.91977 -0.027545 0.004337 0.139813 4.49115 -0.12730 6.71005 0.038621 -0.048769 0.049113 ----------------------------------------------------------------------------------- total drift: -0.008083 -0.018135 0.159700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.3368274500 eV energy without entropy= -671.3368274500 energy(sigma->0) = -671.33682745 d Force = 0.3358981E-01[ 0.353E-03, 0.668E-01] d Energy = 0.3317584E-01 0.414E-03 d Force = 0.8037264E+02[ 0.803E+02, 0.805E+02] d Ewald = 0.8037265E+02-0.545E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5549975E-01 (-0.5779198E+00) number of electron 559.9999972 magnetization augmentation part 34.6653304 magnetization free energy = -0.661803755091E+03 energy without entropy= -0.661803755091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1227207E-01 (-0.1403442E-01) number of electron 559.9999972 magnetization augmentation part 34.6707425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.661816027156E+03 energy without entropy= -0.661816027156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1041822E-02 (-0.3401490E-03) number of electron 559.9999972 magnetization augmentation part 34.6677816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 1.0715 1.8071 free energy = -0.661814985334E+03 energy without entropy= -0.661814985334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2839722E-03 (-0.1963156E-03) number of electron 559.9999972 magnetization augmentation part 34.6659594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 2.2015 1.0023 1.0023 free energy = -0.661814701362E+03 energy without entropy= -0.661814701362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3861134E-04 (-0.3987049E-04) number of electron 559.9999972 magnetization augmentation part 34.6659594 magnetization free energy = -0.661814739973E+03 energy without entropy= -0.661814739973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3623 2 -39.1091 3 -38.4142 4 -38.1221 5 -38.3879 6 -38.3292 7 -38.5272 8 -38.7641 9 -42.2775 10 -42.5365 11 -44.1369 12 -43.9959 13 -44.9907 14 -44.9046 15 -44.2963 16 -44.2846 17 -97.9801 18 -97.9083 19 -98.8523 20 -98.7308 21 -99.1912 22 -99.0144 23 -97.7061 24 -97.8851 25 -97.9495 26 -96.8073 27 -96.3790 28 -96.8051 29 -96.6562 30 -96.5297 31 -96.8016 32 -96.5901 33 -78.7108 34 -77.9668 35 -77.4899 36 -77.9488 37 -77.8979 38 -77.2150 39 -77.3136 40 -77.4086 41 -78.9216 42 -78.8270 43 -78.2645 44 -78.7133 45 -77.7579 46 -77.6447 47 -78.1303 48 -78.1784 49 -80.3487 50 -80.0589 51 -78.4396 52 -78.6732 53 -76.2834 54 -79.0932 55 -79.7351 56 -77.0069 57 -78.8974 58 -79.2417 59 -79.1921 60 -77.2370 61 -77.8545 62 -78.9384 63 -78.1679 64 -78.4949 65 -78.8245 66 -79.1353 67 -79.0848 68 -77.1226 69 -77.5164 70 -77.9607 71 -77.3791 72 -78.7176 73 -78.6259 74 -77.2645 75 -77.3834 76 -76.8695 77 -76.8207 78 -78.3938 79 -78.3920 80 -79.4734 81 -77.0218 82 -76.4108 83 -79.4609 84 -78.2967 85 -78.0609 86 -77.6008 87 -43.4590 88 -44.0940 89 -42.5379 90 -43.9349 91 -41.6547 92 -41.8161 93 -41.7785 94 -42.2875 95 -40.3223 96 -42.3495 97 -40.1296 98 -42.2242 99 -43.0358 100 -40.9446 101 -42.9724 102 -41.1178 103 -42.5266 104 -42.7452 105 -42.2857 106 -43.0267 107 -42.7078 108 -42.4621 109 -40.8207 110 -41.0247 111 -40.5505 112 -40.9376 113 -41.6390 114 -41.4247 115 -41.7587 116 -41.6449 117 -42.6331 118 -40.8573 119 -42.8010 120 -41.1811 121 -40.6084 122 -42.8807 123 -40.1843 124 -42.6838 125 -41.6620 126 -41.5348 127 -41.6408 128 -41.1577 129 -41.2032 130 -41.4823 E-fermi : -2.7828 XC(G=0): -4.1636 alpha+bet : -3.3226 Fermi energy: -2.7827941295 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0826 2.00000 2 -31.8460 2.00000 3 -31.5050 2.00000 4 -31.2600 2.00000 5 -31.1574 2.00000 6 -31.1086 2.00000 7 -31.0548 2.00000 8 -30.8547 2.00000 9 -27.5429 2.00000 10 -27.3484 2.00000 11 -27.1979 2.00000 12 -27.0676 2.00000 13 -26.3557 2.00000 14 -26.3017 2.00000 15 -26.2579 2.00000 16 -26.1659 2.00000 17 -24.9646 2.00000 18 -24.6507 2.00000 19 -24.2946 2.00000 20 -24.1269 2.00000 21 -24.1047 2.00000 22 -24.0073 2.00000 23 -23.7247 2.00000 24 -23.6948 2.00000 25 -23.6251 2.00000 26 -23.5493 2.00000 27 -23.3877 2.00000 28 -23.3663 2.00000 29 -23.2678 2.00000 30 -23.2563 2.00000 31 -23.2224 2.00000 32 -23.2053 2.00000 33 -23.1035 2.00000 34 -23.0980 2.00000 35 -23.0482 2.00000 36 -23.0399 2.00000 37 -22.9886 2.00000 38 -22.9790 2.00000 39 -22.9727 2.00000 40 -22.9711 2.00000 41 -22.8757 2.00000 42 -22.8491 2.00000 43 -22.7847 2.00000 44 -22.2838 2.00000 45 -22.2753 2.00000 46 -22.2449 2.00000 47 -22.2230 2.00000 48 -22.2105 2.00000 49 -22.1184 2.00000 50 -22.0925 2.00000 51 -22.0832 2.00000 52 -22.0479 2.00000 53 -21.9766 2.00000 54 -21.9426 2.00000 55 -21.9060 2.00000 56 -21.8921 2.00000 57 -21.7410 2.00000 58 -21.7241 2.00000 59 -21.5765 2.00000 60 -21.4775 2.00000 61 -21.1231 2.00000 62 -20.9962 2.00000 63 -17.5747 2.00000 64 -16.5579 2.00000 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8.63957 -0.067277 0.150379 -0.109165 4.44276 9.49881 8.73981 0.005551 -0.172861 0.063056 4.30338 6.52440 8.67830 -0.163306 -0.077953 -0.102566 2.32242 10.59165 8.37624 -0.110914 -0.102145 0.131696 2.24964 5.28729 8.37560 0.214632 -0.085886 -0.183304 8.74018 13.39403 6.39557 0.034333 0.091948 0.246495 8.65013 2.70234 6.53023 -0.059732 0.025741 0.245308 4.10324 10.73207 6.66040 -0.082567 0.004846 0.630354 3.91402 5.35905 6.57211 0.118515 0.059233 0.089078 1.24109 7.90073 8.87889 -0.082678 0.012382 0.324301 2.36671 8.19169 0.58120 0.249255 -0.147227 0.088921 7.53917 10.81965 5.62059 -0.129153 -0.012180 0.036482 7.51783 5.30375 5.65688 -0.026382 -0.012103 0.049632 2.32495 14.14018 9.52671 -0.165259 0.069236 0.034805 2.10489 1.88746 9.40103 -0.188024 -0.371789 -0.093937 6.89668 10.44965 9.44466 0.005124 -0.031527 0.109399 7.21021 6.23143 9.56198 0.119160 0.030990 0.140037 0.81350 11.07296 6.03893 -0.012881 0.027261 -0.017879 0.82144 5.09739 5.83826 -0.080625 -0.057067 -0.067998 2.93507 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-0.036831 0.65834 14.10184 3.67443 0.055869 -0.120094 -0.038261 5.67375 5.96831 1.30963 0.083067 -0.061981 -0.075143 5.58878 10.35826 1.02683 -0.134106 0.037117 0.009758 7.09829 6.36824 0.79332 0.001384 0.047517 -0.024869 6.98933 9.86911 0.66217 0.123998 0.012143 0.037875 0.81773 1.86909 1.16609 -0.007501 -0.086313 -0.102571 0.69397 14.46758 1.05851 -0.109816 -0.026071 0.128148 2.24459 1.96548 0.61746 0.064237 -0.002092 0.013486 2.21746 14.64921 0.77110 -0.083294 0.193803 -0.075827 7.60811 1.88735 4.13612 -0.020604 0.131222 0.089665 7.58605 14.05935 3.96919 -0.015499 -0.029076 -0.021161 6.92522 2.92177 3.24562 -0.077219 -0.042145 -0.113795 7.16065 12.95051 2.96200 -0.012453 -0.032343 -0.166409 5.86446 0.01961 5.92238 -0.016010 -0.000291 0.108903 4.49082 -0.12962 6.71131 0.054571 -0.045345 0.050021 ----------------------------------------------------------------------------------- total drift: 0.051688 0.053470 0.048712 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.4017961957 eV energy without entropy= -671.4017961957 energy(sigma->0) = -671.40179620 d Force = 0.6495637E-01[ 0.562E-01, 0.737E-01] d Energy = 0.6496875E-01-0.124E-04 d Force = 0.4708970E+02[ 0.471E+02, 0.471E+02] d Ewald = 0.4708976E+02-0.543E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064969 1 .order -0.064956 -0.073717 -0.056196 (g-gl).g = 0.457E+00 g.g = 0.462E+00 gl.gl = 0.406E+00 g(Force) = 0.462E+00 g(Stress)= 0.000E+00 ortho = 0.123E-02 gamma = 1.12542 trial = 0.15900 opt step = 0.63600 (harmonic = 0.66896) maximal distance =0.02564626 next E = -671.491902 (d E = -0.15507) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3748583E-02 (-0.5199551E+01) number of electron 559.9999978 magnetization augmentation part 34.6491385 magnetization free energy = -0.661810952779E+03 energy without entropy= -0.661810952779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1109864E+00 (-0.1278106E+00) number of electron 559.9999978 magnetization augmentation part 34.6682279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.661921939156E+03 energy without entropy= -0.661921939156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9934659E-02 (-0.3179866E-02) number of electron 559.9999978 magnetization augmentation part 34.6544767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 1.0882 1.7398 free energy = -0.661912004497E+03 energy without entropy= -0.661912004497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3489779E-02 (-0.1754932E-02) number of electron 559.9999978 magnetization augmentation part 34.6474864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.2046 1.0031 1.0031 free energy = -0.661908514718E+03 energy without entropy= -0.661908514718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4657656E-04 (-0.3723601E-03) number of electron 559.9999978 magnetization augmentation part 34.6498878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.4126 1.0541 1.0541 0.8372 free energy = -0.661908468141E+03 energy without entropy= -0.661908468141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3869452E-04 (-0.8121001E-04) number of electron 559.9999978 magnetization augmentation part 34.6498878 magnetization free energy = -0.661908506836E+03 energy without entropy= -0.661908506836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3431 2 -39.0940 3 -38.4574 4 -38.1533 5 -38.3977 6 -38.3824 7 -38.5377 8 -38.7826 9 -42.2498 10 -42.5392 11 -44.1538 12 -43.9270 13 -44.9335 14 -44.7790 15 -44.2930 16 -44.3476 17 -98.0298 18 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105332.49678104169.96775************ 228.41344 108.02054 451.18080 Hartree114398.12127113671.57500************ 129.56151 80.31957 358.23581 E(xc) -2505.43530 -2507.53405 -2503.91430 -0.37432 1.34714 1.35045 Local ************************214509.63560 -371.00807 -132.25648 -797.81537 n-local -662.53151 -670.81078 -684.87250 4.02753 -7.30301 -4.49871 augment 152.89977 161.28388 157.41358 1.07698 -3.21022 0.09432 Kinetic 10175.22761 10291.37471 10227.42774 8.44883 -48.94079 -8.18502 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.29132 -10.02063 -8.20066 0.35784 -0.40066 0.13450 ------------------------------------------------------------------------------------- Total 8.02527 -0.36175 -0.62997 0.50374 -2.42389 0.49678 in kB 3.62628 -0.16346 -0.28466 0.22762 -1.09526 0.22448 external pressure = 1.06 kB Pullay stress = 0.00 kB VOLUME and 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-0.011413 0.81882 1.85680 1.15989 0.050355 -0.032983 -0.278061 0.69290 14.46897 1.06407 -0.038729 -0.077346 0.051585 2.24063 1.96941 0.61381 0.126847 0.001300 -0.017463 2.20674 14.66752 0.76314 -0.114918 0.145201 -0.126311 7.61075 1.88834 4.14623 0.020264 -0.370007 0.137526 7.58656 14.05832 3.96713 0.002472 0.288313 0.043504 6.92308 2.91100 3.25070 0.008056 -0.064964 -0.019637 7.16444 12.95077 2.95761 0.156660 0.009544 0.161550 5.86425 0.02018 5.93021 0.023238 -0.012914 0.011271 4.48982 -0.13660 6.71510 0.105226 -0.031449 0.049730 ----------------------------------------------------------------------------------- total drift: -0.076950 0.141399 0.108893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.4907883905 eV energy without entropy= -671.4907883905 energy(sigma->0) = -671.49078839 d Force = 0.8938070E-01[ 0.102E-01, 0.169E+00] d Energy = 0.8899219E-01 0.389E-03 d Force = 0.1413462E+03[ 0.141E+03, 0.141E+03] d Ewald = 0.1413476E+03-0.146E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6565380E-01 (-0.9512621E+00) number of electron 559.9999974 magnetization augmentation part 34.6651238 magnetization free energy = -0.661974121946E+03 energy without entropy= -0.661974121946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2025833E-01 (-0.2335364E-01) number of electron 559.9999974 magnetization augmentation part 34.6621415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 0.9865 free energy = -0.661994380277E+03 energy without entropy= -0.661994380277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1631614E-02 (-0.5308190E-03) number of electron 559.9999974 magnetization augmentation part 34.6629232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 1.0759 1.8025 free energy = -0.661992748663E+03 energy without entropy= -0.661992748663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4952036E-03 (-0.3633311E-03) number of electron 559.9999974 magnetization augmentation part 34.6647273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 2.1124 0.9785 0.9785 free energy = -0.661992253460E+03 energy without entropy= -0.661992253460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6136549E-04 (-0.7573729E-04) number of electron 559.9999974 magnetization augmentation part 34.6647273 magnetization free energy = -0.661992314825E+03 energy without entropy= -0.661992314825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3529 2 -39.1041 3 -38.4941 4 -38.1745 5 -38.4078 6 -38.4168 7 -38.5579 8 -38.8169 9 -42.2935 10 -42.5507 11 -44.1555 12 -43.9130 13 -44.9359 14 -44.7501 15 -44.2915 16 -44.3515 17 -98.0265 18 -97.8986 19 -98.8442 20 -98.7328 21 -99.2040 22 -99.0392 23 -97.7763 24 -97.9583 25 -97.9261 26 -96.7981 27 -96.4257 28 -96.8603 29 -96.6783 30 -96.6025 31 -96.8134 32 -96.6294 33 -78.7968 34 -78.0176 35 -77.4935 36 -77.8325 37 -78.0852 38 -77.2246 39 -77.3229 40 -77.4470 41 -78.7659 42 -78.7588 43 -78.1766 44 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----------------------------------------------------------------------------------------------- 0.304E+02 0.126E+02 -.280E+02 0.156E-12 -.101E-11 0.276E-11 -.305E+02 -.125E+02 0.287E+02 0.268E-01 -.106E-01 -.594E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13867 8.11723 3.94422 0.031807 -0.014788 -0.118797 4.94916 7.93858 6.14091 0.088215 0.014209 0.040250 5.68297 13.24672 5.83682 -0.006880 -0.060502 -0.023053 5.58069 2.90257 6.12752 -0.014463 0.084068 0.036989 0.09104 0.00992 6.32556 -0.032975 0.015320 -0.060763 3.69364 -0.04238 3.65268 -0.005374 -0.003079 0.005916 2.80348 4.90759 3.85913 0.061119 0.050148 -0.087794 2.91253 11.21454 4.27166 0.025768 0.015188 -0.075611 8.99904 12.06041 4.88873 0.028815 -0.018706 0.024298 8.93451 3.96783 4.95157 -0.016651 0.008898 0.012625 2.39994 12.40585 1.03599 0.001571 0.234740 -0.038125 1.40242 3.62388 8.85742 0.159571 -0.331671 -0.045903 0.46191 8.02925 0.84298 0.097872 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3.87762 8.22973 3.28022 -0.033138 0.078195 -0.067119 6.68225 0.13749 1.45230 -0.029647 0.126489 -0.032431 7.93753 -0.31482 0.72542 0.024633 -0.003277 -0.054053 6.27498 -0.22661 8.76756 -0.023682 -0.082719 -0.126969 5.45700 0.34833 9.91377 -0.039738 -0.001935 0.113967 1.46653 2.47257 4.91805 -0.010478 0.036316 -0.012419 1.53761 13.55896 4.84843 0.010824 0.024278 -0.061493 0.67717 1.91482 3.67173 -0.037022 0.075275 -0.018481 0.66274 14.09591 3.66171 0.057695 -0.126351 0.019201 5.67967 5.95958 1.30066 -0.030675 0.011398 0.000573 5.57462 10.35388 1.00978 -0.079347 -0.115027 -0.116989 7.09248 6.37881 0.78710 0.107670 0.093329 -0.020389 6.97887 9.86775 0.66073 -0.040794 -0.059756 -0.029253 0.81964 1.85185 1.15529 -0.017094 -0.057934 -0.188385 0.69219 14.46888 1.06661 -0.016641 -0.087735 0.022040 2.24014 1.97092 0.61228 0.066737 0.012547 -0.043712 2.20173 14.67567 0.75909 -0.110834 0.138391 -0.139182 7.61192 1.88574 4.15119 0.017488 -0.336404 0.130279 7.58677 14.06025 3.96670 0.008351 0.223445 0.038176 6.92233 2.90636 3.25248 0.032334 -0.065863 -0.007312 7.16715 12.95094 2.95723 0.154309 0.002470 0.142725 5.86436 0.02030 5.93329 0.014516 -0.011812 0.025182 4.49029 -0.13952 6.71695 0.047859 -0.044479 0.043979 ----------------------------------------------------------------------------------- total drift: -0.047470 0.097823 0.069986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.5715708418 eV energy without entropy= -671.5715708418 energy(sigma->0) = -671.57157084 d Force = 0.8098462E-01[ 0.687E-01, 0.933E-01] d Energy = 0.8078245E-01 0.202E-03 d Force = 0.3772502E+02[ 0.377E+02, 0.377E+02] d Ewald = 0.3772497E+02 0.427E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.080782 1 .order -0.080985 -0.093267 -0.068702 (g-gl).g = 0.505E+00 g.g = 0.536E+00 gl.gl = 0.462E+00 g(Force) = 0.536E+00 g(Stress)= 0.000E+00 ortho = 0.213E-01 gamma = 1.09152 trial = 0.16674 opt step = 0.63309 (harmonic = 0.63309) maximal distance =0.03301708 next E = -671.667847 (d E = -0.17706) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4091838E-01 (-0.7434994E+01) number of electron 559.9999988 magnetization augmentation part 34.7056589 magnetization free energy = -0.661951335075E+03 energy without entropy= -0.661951335075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1602499E+00 (-0.1838707E+00) number of electron 559.9999988 magnetization augmentation part 34.7023318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 1.0145 free energy = -0.662111584934E+03 energy without entropy= -0.662111584934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1400835E-01 (-0.4321042E-02) number of electron 559.9999988 magnetization augmentation part 34.6975265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0710 1.7936 free energy = -0.662097576588E+03 energy without entropy= -0.662097576588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4407144E-02 (-0.2824124E-02) number of electron 559.9999988 magnetization augmentation part 34.7002224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.1483 0.9870 0.9870 free energy = -0.662093169445E+03 energy without entropy= -0.662093169445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1190547E-03 (-0.5409670E-03) number of electron 559.9999988 magnetization augmentation part 34.6977130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.4285 1.0742 1.0742 0.8221 free energy = -0.662093050390E+03 energy without entropy= -0.662093050390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1006284E-03 (-0.1301593E-03) number of electron 559.9999988 magnetization augmentation part 34.6965270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.4818 1.0931 1.0931 0.9850 0.9850 free energy = -0.662093151018E+03 energy without entropy= -0.662093151018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1337739E-03 (-0.1366275E-04) number of electron 559.9999988 magnetization augmentation part 34.6966093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 2.6087 1.7839 1.0173 1.0173 1.0956 0.8170 free energy = -0.662093284792E+03 energy without entropy= -0.662093284792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2559606E-03 (-0.1713105E-04) number of electron 559.9999988 magnetization augmentation part 34.6966453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.5399 1.9163 0.9622 0.9622 1.1533 0.9631 0.9143 free energy = -0.662093540753E+03 energy without entropy= -0.662093540753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1622581E-03 (-0.5768926E-05) number of electron 559.9999988 magnetization augmentation part 34.6963541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.5527 2.1620 1.0065 1.0065 1.0842 1.0842 0.8593 0.8593 free energy = -0.662093703011E+03 energy without entropy= -0.662093703011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1584861E-03 (-0.2473146E-05) number of electron 559.9999988 magnetization augmentation part 34.6963612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.6165 2.6165 1.3590 1.3590 0.9724 0.9724 0.8636 0.9663 0.9663 free energy = -0.662093861497E+03 energy without entropy= -0.662093861497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2240019E-03 (-0.3169722E-05) number of electron 559.9999988 magnetization augmentation part 34.6963137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 3.5339 2.4737 1.7980 0.9992 0.9992 1.2481 0.9873 0.9873 0.8153 0.8153 free energy = -0.662094085499E+03 energy without entropy= -0.662094085499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1140820E-03 (-0.2495846E-05) number of electron 559.9999988 magnetization augmentation part 34.6961962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 4.1486 2.5491 1.8246 1.0421 1.0421 1.1702 1.0335 1.0335 0.8378 0.7405 0.7405 free energy = -0.662094199581E+03 energy without entropy= -0.662094199581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5601376E-04 (-0.7617302E-06) number of electron 559.9999988 magnetization augmentation part 34.6961962 magnetization free energy = -0.662094255595E+03 energy without entropy= -0.662094255595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4054 2 -39.1546 3 -38.6111 4 -38.2404 5 -38.4370 6 -38.5215 7 -38.6317 8 -38.9389 9 -42.4440 10 -42.5922 11 -44.1510 12 -43.8727 13 -44.9553 14 -44.6830 15 -44.2943 16 -44.3426 17 -98.0217 18 -97.8638 19 -98.8596 20 -98.7121 21 -99.2340 22 -99.0574 23 -97.8548 24 -98.0235 25 -97.9577 26 -96.8287 27 -96.4959 28 -96.9211 29 -96.7678 30 -96.6737 31 -96.8626 32 -96.7188 33 -78.7036 34 -78.0180 35 -77.5035 36 -77.7614 37 -78.1394 38 -77.1644 39 -77.1770 40 -77.4267 41 -78.6993 42 -78.7098 43 -78.1709 44 -78.7032 45 -77.8366 46 -77.7024 47 -78.4892 48 -78.1624 49 -80.2200 50 -80.1008 51 -78.5790 52 -78.7220 53 -76.3222 54 -79.1403 55 -79.6859 56 -76.9589 57 -78.9704 58 -79.2140 59 -79.2119 60 -77.3696 61 -77.7761 62 -79.0054 63 -78.2526 64 -78.4548 65 -78.9521 66 -79.1668 67 -78.9454 68 -77.2699 69 -77.6962 70 -77.9816 71 -77.5498 72 -78.8135 73 -78.7583 74 -77.5488 75 -77.6733 76 -76.9795 77 -76.9442 78 -78.5282 79 -78.5969 80 -79.5241 81 -77.0551 82 -76.5019 83 -79.5568 84 -78.3831 85 -78.2113 86 -77.6859 87 -43.1953 88 -44.0339 89 -42.6294 90 -44.0969 91 -41.8431 92 -41.8645 93 -41.9183 94 -42.3347 95 -40.2867 96 -42.5785 97 -40.3058 98 -42.5288 99 -43.0439 100 -40.8500 101 -42.8759 102 -40.9631 103 -42.5383 104 -42.6731 105 -42.3188 106 -42.8630 107 -42.7598 108 -42.4616 109 -40.8664 110 -41.1871 111 -40.7264 112 -41.0768 113 -41.8028 114 -41.7299 115 -41.9005 116 -41.8891 117 -42.7833 118 -40.8131 119 -42.8431 120 -41.1008 121 -40.7395 122 -42.8816 123 -40.2367 124 -42.8220 125 -41.8895 126 -41.6762 127 -41.6233 128 -41.2394 129 -41.3035 130 -41.6132 E-fermi : -2.7956 XC(G=0): -4.1885 alpha+bet : -3.3226 Fermi energy: -2.7956437690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1262 2.00000 2 -31.8909 2.00000 3 -31.6784 2.00000 4 -31.3628 2.00000 5 -31.3528 2.00000 6 -31.2468 2.00000 7 -31.1590 2.00000 8 -30.9704 2.00000 9 -27.5966 2.00000 10 -27.4805 2.00000 11 -27.2793 2.00000 12 -27.0928 2.00000 13 -26.4829 2.00000 14 -26.4613 2.00000 15 -26.3261 2.00000 16 -26.2676 2.00000 17 -24.8246 2.00000 18 -24.7593 2.00000 19 -24.2724 2.00000 20 -24.2129 2.00000 21 -24.1898 2.00000 22 -23.9254 2.00000 23 -23.9242 2.00000 24 -23.7269 2.00000 25 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1.14243 -0.203220 -0.135444 0.060202 0.69018 14.46863 1.07370 0.059908 -0.122826 -0.079048 2.23878 1.97514 0.60799 -0.100710 0.039893 -0.118748 2.18772 14.69848 0.74775 -0.100914 0.116392 -0.178679 7.61520 1.87847 4.16508 0.011203 -0.246733 0.110284 7.58737 14.06564 3.96548 0.028065 0.048160 0.022225 6.92022 2.89340 3.25746 0.097620 -0.070031 0.021193 7.17472 12.95143 2.95617 0.144528 -0.017648 0.081329 5.86466 0.02062 5.94190 -0.013720 -0.010753 0.067285 4.49159 -0.14767 6.72211 -0.109291 -0.084133 0.028513 ----------------------------------------------------------------------------------- total drift: 0.027977 0.180466 0.105605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.6640014962 eV energy without entropy= -671.6640014962 energy(sigma->0) = -671.66400150 d Force = 0.9204166E-01[-0.806E-02, 0.192E+00] d Energy = 0.9243065E-01-0.389E-03 d Force = 0.1056272E+03[ 0.106E+03, 0.106E+03] d Ewald = 0.1056263E+03 0.875E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5493226E-01 (-0.7145239E+00) number of electron 559.9999997 magnetization augmentation part 34.7070575 magnetization free energy = -0.662149131845E+03 energy without entropy= -0.662149131845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1558439E-01 (-0.1762575E-01) number of electron 559.9999997 magnetization augmentation part 34.7035816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 0.9542 free energy = -0.662164716235E+03 energy without entropy= -0.662164716235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9629439E-03 (-0.3933415E-03) number of electron 559.9999997 magnetization augmentation part 34.7046751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0685 1.7585 free energy = -0.662163753291E+03 energy without entropy= -0.662163753291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2444827E-03 (-0.2657193E-03) number of electron 559.9999997 magnetization augmentation part 34.7063071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.0913 0.9657 0.9657 free energy = -0.662163508809E+03 energy without entropy= -0.662163508809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6695009E-05 (-0.4818580E-04) number of electron 559.9999997 magnetization augmentation part 34.7063071 magnetization free energy = -0.662163502114E+03 energy without entropy= -0.662163502114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4107 2 -39.1564 3 -38.6055 4 -38.2420 5 -38.4360 6 -38.5238 7 -38.6382 8 -38.9388 9 -42.4599 10 -42.5911 11 -44.1491 12 -43.8654 13 -44.9750 14 -44.6960 15 -44.2972 16 -44.3362 17 -98.0112 18 -97.8509 19 -98.8605 20 -98.6981 21 -99.2393 22 -99.0472 23 -97.8648 24 -98.0244 25 -97.9518 26 -96.8334 27 -96.4971 28 -96.9270 29 -96.7736 30 -96.6764 31 -96.8670 32 -96.7258 33 -78.6938 34 -77.9944 35 -77.5036 36 -77.7638 37 -78.1081 38 -77.1530 39 -77.1857 40 -77.4057 41 -78.7236 42 -78.7134 43 -78.2063 44 -78.6968 45 -77.8375 46 -77.6894 47 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291 2.2052 0.00000 292 2.4217 0.00000 293 2.4884 0.00000 294 2.5794 0.00000 295 2.6036 0.00000 296 2.6602 0.00000 297 2.6915 0.00000 298 2.7996 0.00000 299 2.8696 0.00000 300 2.9485 0.00000 301 2.9846 0.00000 302 3.0502 0.00000 303 3.1432 0.00000 304 3.2063 0.00000 305 3.2232 0.00000 306 3.2783 0.00000 307 3.2797 0.00000 308 3.3212 0.00000 309 3.3627 0.00000 310 3.4292 0.00000 311 3.5109 0.00000 312 3.5397 0.00000 313 3.5472 0.00000 314 3.5871 0.00000 315 3.5954 0.00000 316 3.6288 0.00000 317 3.7034 0.00000 318 3.7089 0.00000 319 3.7384 0.00000 320 3.7617 0.00000 321 3.7998 0.00000 322 3.8332 0.00000 323 3.8446 0.00000 324 3.8657 0.00000 325 3.9284 0.00000 326 3.9383 0.00000 327 3.9722 0.00000 328 3.9921 0.00000 329 4.0421 0.00000 330 4.0649 0.00000 331 4.0952 0.00000 332 4.1158 0.00000 333 4.1317 0.00000 334 4.1743 0.00000 335 4.1847 0.00000 336 4.2391 0.00000 337 4.2587 0.00000 338 4.2814 0.00000 339 4.2912 0.00000 340 4.3342 0.00000 341 4.3703 0.00000 342 4.3791 0.00000 343 4.4165 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10.83651 5.62892 0.023123 0.179433 0.020301 7.51489 5.30091 5.66780 -0.055237 -0.031016 0.041945 2.33218 14.16169 9.55133 0.514936 -0.014413 -0.319785 2.10420 1.84314 9.43664 0.210340 0.281250 0.443360 6.88923 10.45850 9.48170 -0.178345 -0.024274 0.045208 7.23366 6.22328 9.58335 -0.291610 -0.046817 -0.031530 0.81153 11.06780 6.04079 -0.012092 -0.026691 -0.011162 0.80841 5.10841 5.83522 0.131124 0.092212 0.184629 2.96272 7.93994 3.07120 0.064030 0.037088 -0.048668 4.32654 4.06178 1.45585 -0.191578 -0.060769 0.052208 4.14932 11.81055 1.56988 0.126491 0.008780 0.258459 8.77945 4.24656 1.18953 0.005304 -0.065540 0.038694 8.90006 11.96836 1.40481 -0.089022 0.202354 0.158736 1.28303 5.50430 1.50414 -0.242638 0.009391 0.066005 1.42913 10.80609 1.53186 0.314779 0.177555 0.134973 8.79315 6.67113 1.33310 -0.114246 0.115752 0.084174 9.01020 9.52019 1.32495 0.061080 0.158022 0.097897 3.91588 1.62184 1.42773 -0.032714 0.045925 -0.036396 3.93122 14.15337 1.24343 -0.009541 0.016132 0.179342 6.11927 2.55122 1.92501 -0.112468 -0.231026 0.233004 6.17991 13.20182 1.65947 0.095689 0.072889 -0.064776 9.24648 5.33730 3.32176 -0.003916 0.098342 -0.037386 9.49384 10.61090 3.40420 -0.052867 0.179965 0.199418 4.31484 2.73106 3.54520 -0.109702 0.105227 0.405205 4.52105 13.31929 3.45482 -0.078917 0.078080 0.281703 7.20266 0.28586 0.60692 -0.163573 0.086883 0.193517 6.03789 -0.40393 9.72026 -0.055055 -0.126090 0.003501 0.83250 2.75650 4.18328 0.045519 0.039345 0.016243 0.94110 13.24099 4.10142 -0.055591 -0.273602 -0.204631 6.32865 5.79714 0.55646 0.078228 0.048946 -0.069153 6.03011 9.67190 0.45469 0.177402 0.141890 0.126650 1.29859 2.10023 0.33793 0.283836 0.026118 -0.060639 1.43767 14.08175 0.56207 -0.198472 0.196497 0.111810 7.54243 2.85471 4.04500 -0.091522 0.103567 -0.098929 7.64202 13.08189 3.83586 -0.061873 0.086065 -0.158812 5.42518 0.11749 6.83226 0.077903 0.064288 0.076347 0.89637 7.93173 7.93583 0.038895 -0.168708 0.350343 0.49307 8.35515 9.36794 -0.269885 0.180342 0.299350 2.75304 8.15312 1.53459 -0.044998 0.058252 0.052681 2.95380 7.59386 0.05749 0.259470 -0.328255 -0.264470 6.79776 10.51382 5.01054 -0.063268 0.001448 -0.034794 6.85269 5.60878 4.97587 0.012283 0.013760 0.046176 7.72831 10.05887 6.21273 -0.002570 -0.053034 0.071782 7.68793 6.05374 6.27817 0.024930 0.007030 0.040399 2.61304 13.95789 8.62982 -0.000896 0.107780 0.387571 2.64319 1.60435 8.64830 0.282729 -0.230933 -0.102697 1.36726 14.19300 9.45102 -0.450157 0.024062 -0.014594 1.27356 1.33426 9.30425 -0.339465 -0.345424 0.121225 7.73512 10.37303 8.99350 0.122419 0.092843 -0.077079 7.67074 5.42885 9.21991 0.036904 -0.055364 0.038429 6.27559 9.74685 9.16604 -0.005576 0.142203 0.086323 6.29564 6.13070 9.31264 0.302388 -0.005877 0.123857 0.91530 10.08754 6.05430 -0.008156 0.014335 0.011188 0.90809 6.09358 5.80867 -0.062771 -0.083319 -0.032049 0.90691 11.34525 6.97943 -0.041061 -0.033077 0.006525 1.16470 4.87282 6.71958 0.005396 0.201199 -0.164396 2.44144 8.05710 3.90859 0.066622 0.021661 -0.075269 3.88357 8.25058 3.27682 0.024277 0.077714 -0.030542 6.68774 0.15493 1.42988 0.079699 0.178416 -0.240194 7.94370 -0.32484 0.72709 0.202085 -0.128059 -0.054822 6.26455 -0.24709 8.78278 -0.029250 -0.099453 -0.042709 5.45886 0.34934 9.92693 -0.015035 -0.058109 0.117880 1.46192 2.48154 4.91195 -0.016363 0.026409 -0.007460 1.54329 13.56183 4.83826 0.151957 0.131243 0.134897 0.66936 1.92328 3.66610 -0.030931 0.073729 -0.014781 0.66882 14.08610 3.64947 -0.002737 0.086461 -0.042929 5.68527 5.95079 1.29130 -0.142782 0.085969 0.070204 5.55835 10.34649 0.98957 -0.101408 -0.098489 -0.114583 7.08958 6.39213 0.78040 0.018520 -0.006936 -0.066702 6.96775 9.86499 0.65865 -0.176583 -0.096628 -0.083508 0.82178 1.83314 1.13872 -0.213914 -0.140031 0.071783 0.68982 14.46803 1.07556 0.027036 -0.100070 -0.069999 2.23793 1.97662 0.60616 -0.086141 0.037665 -0.117736 2.18296 14.70600 0.74349 -0.100115 0.115153 -0.185812 7.61626 1.87518 4.16983 -0.000859 -0.138256 0.092067 7.58767 14.06751 3.96519 0.031664 -0.020288 0.009653 6.91999 2.88911 3.25909 0.099525 -0.065325 0.015784 7.17767 12.95151 2.95619 0.116836 -0.027267 0.018503 5.86470 0.02067 5.94484 -0.018451 -0.010493 0.074908 4.49153 -0.15055 6.72382 -0.114746 -0.085623 0.027536 ----------------------------------------------------------------------------------- total drift: -0.003500 0.114871 0.237878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.7283206959 eV energy without entropy= -671.7283206959 energy(sigma->0) = -671.72832070 d Force = 0.6442745E-01[ 0.592E-01, 0.697E-01] d Energy = 0.6431920E-01 0.108E-03 d Force = 0.3220194E+02[ 0.322E+02, 0.322E+02] d Ewald = 0.3220194E+02-0.315E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064319 1 .order -0.064427 -0.069679 -0.059176 (g-gl).g = 0.875E+00 g.g = 0.819E+00 gl.gl = 0.536E+00 g(Force) = 0.819E+00 g(Stress)= 0.000E+00 ortho =-0.173E-01 gamma = 1.63259 trial = 0.08807 opt step = 0.35229 (harmonic = 0.58428) maximal distance =0.03167844 next E = -671.895130 (d E = -0.23113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1318485E-01 (-0.6428890E+01) number of electron 560.0000009 magnetization augmentation part 34.7404152 magnetization free energy = -0.662176693660E+03 energy without entropy= -0.662176693660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1423751E+00 (-0.1603240E+00) number of electron 560.0000009 magnetization augmentation part 34.7340270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.662319068768E+03 energy without entropy= -0.662319068768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9031498E-02 (-0.3618451E-02) number of electron 560.0000009 magnetization augmentation part 34.7312969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 1.0605 1.7773 free energy = -0.662310037270E+03 energy without entropy= -0.662310037270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2248210E-02 (-0.2389007E-02) number of electron 560.0000009 magnetization augmentation part 34.7344256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.0863 0.9769 0.9769 free energy = -0.662307789060E+03 energy without entropy= -0.662307789060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1180494E-03 (-0.4381985E-03) number of electron 560.0000009 magnetization augmentation part 34.7321575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 2.4719 1.0682 1.0682 0.8143 free energy = -0.662307671010E+03 energy without entropy= -0.662307671010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1113450E-03 (-0.1042098E-03) number of electron 560.0000009 magnetization augmentation part 34.7313096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.5022 0.9843 0.9843 1.0570 1.0570 free energy = -0.662307782355E+03 energy without entropy= -0.662307782355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3553641E-04 (-0.9083458E-05) number of electron 560.0000009 magnetization augmentation part 34.7313096 magnetization free energy = -0.662307817892E+03 energy without entropy= -0.662307817892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4289 2 -39.1617 3 -38.5856 4 -38.2444 5 -38.4288 6 -38.5337 7 -38.6624 8 -38.9376 9 -42.5118 10 -42.5858 11 -44.1369 12 -43.8310 13 -45.0394 14 -44.7343 15 -44.3111 16 -44.3132 17 -97.9845 18 -97.8065 19 -98.8644 20 -98.6565 21 -99.2609 22 -99.0224 23 -97.8985 24 -98.0266 25 -97.9353 26 -96.8478 27 -96.4993 28 -96.9421 29 -96.7898 30 -96.6857 31 -96.8825 32 -96.7491 33 -78.6617 34 -77.9204 35 -77.5036 36 -77.7645 37 -78.0113 38 -77.1097 39 -77.2129 40 -77.3387 41 -78.7977 42 -78.7160 43 -78.3075 44 -78.6717 45 -77.8444 46 -77.6435 47 -78.3206 48 -78.1269 49 -80.2411 50 -80.1724 51 -78.6011 52 -78.7333 53 -76.3436 54 -79.1160 55 -79.6954 56 -76.9780 57 -79.0015 58 -79.1935 59 -79.1984 60 -77.4625 61 -77.8412 62 -78.9947 63 -78.1848 64 -78.5460 65 -78.8470 66 -79.2394 67 -78.9998 68 -77.3011 69 -77.6941 70 -78.0062 71 -77.5313 72 -78.7930 73 -78.8006 74 -77.5556 75 -77.6452 76 -76.9942 77 -76.9469 78 -78.5568 79 -78.6355 80 -79.5620 81 -77.1091 82 -76.5212 83 -79.5561 84 -78.3610 85 -78.2271 86 -77.6607 87 -43.2535 88 -44.0107 89 -42.7987 90 -44.1626 91 -41.8598 92 -41.8723 93 -41.9386 94 -42.3596 95 -40.2812 96 -42.6359 97 -40.2644 98 -42.4409 99 -43.0264 100 -40.8873 101 -42.8636 102 -41.0182 103 -42.5757 104 -42.7085 105 -42.3610 106 -42.8149 107 -42.7702 108 -42.4627 109 -40.9047 110 -41.1635 111 -40.6758 112 -41.0321 113 -41.8550 114 -41.7678 115 -41.9324 116 -41.9662 117 -42.8243 118 -40.8974 119 -42.8586 120 -41.1899 121 -40.7615 122 -42.9052 123 -40.2759 124 -42.8471 125 -41.7632 126 -41.5982 127 -41.6108 128 -41.3460 129 -41.2749 130 -41.5950 E-fermi : -2.7890 XC(G=0): -4.1788 alpha+bet : -3.3226 Fermi energy: -2.7890378928 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1500 2.00000 2 -31.8975 2.00000 3 -31.6770 2.00000 4 -31.3924 2.00000 5 -31.3273 2.00000 6 -31.2587 2.00000 7 -31.1512 2.00000 8 -30.9729 2.00000 9 -27.6845 2.00000 10 -27.5765 2.00000 11 -27.3028 2.00000 12 -27.1841 2.00000 13 -26.5293 2.00000 14 -26.4999 2.00000 15 -26.3347 2.00000 16 -26.2829 2.00000 17 -24.8689 2.00000 18 -24.8557 2.00000 19 -24.2696 2.00000 20 -24.2446 2.00000 21 -24.2086 2.00000 22 -23.9213 2.00000 23 -23.9010 2.00000 24 -23.7349 2.00000 25 -23.7160 2.00000 26 -23.6615 2.00000 27 -23.4987 2.00000 28 -23.4951 2.00000 29 -23.3768 2.00000 30 -23.3355 2.00000 31 -23.3071 2.00000 32 -23.2983 2.00000 33 -23.2628 2.00000 34 -23.2290 2.00000 35 -23.2184 2.00000 36 -23.2019 2.00000 37 -23.1194 2.00000 38 -23.0736 2.00000 39 -23.0625 2.00000 40 -22.9893 2.00000 41 -22.9248 2.00000 42 -22.9046 2.00000 43 -22.8736 2.00000 44 -22.4864 2.00000 45 -22.4180 2.00000 46 -22.3552 2.00000 47 -22.3323 2.00000 48 -22.3234 2.00000 49 -22.2282 2.00000 50 -22.1642 2.00000 51 -22.1557 2.00000 52 -22.1243 2.00000 53 -22.1077 2.00000 54 -22.0049 2.00000 55 -21.9830 2.00000 56 -21.9517 2.00000 57 -21.7873 2.00000 58 -21.6993 2.00000 59 -21.6565 2.00000 60 -21.5994 2.00000 61 -21.2586 2.00000 62 -21.0518 2.00000 63 -17.5440 2.00000 64 -16.6591 2.00000 65 -16.5724 2.00000 66 -16.4810 2.00000 67 -16.4664 2.00000 68 -16.4616 2.00000 69 -16.2744 2.00000 70 -16.1487 2.00000 71 -15.6647 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2.00000 121 -10.7167 2.00000 122 -10.6764 2.00000 123 -10.6307 2.00000 124 -10.3242 2.00000 125 -10.2767 2.00000 126 -10.2460 2.00000 127 -10.1664 2.00000 128 -10.1066 2.00000 129 -10.0670 2.00000 130 -10.0051 2.00000 131 -9.9564 2.00000 132 -9.9018 2.00000 133 -9.8606 2.00000 134 -9.7371 2.00000 135 -9.6903 2.00000 136 -9.6616 2.00000 137 -9.5866 2.00000 138 -9.5323 2.00000 139 -9.5118 2.00000 140 -9.4204 2.00000 141 -9.3856 2.00000 142 -9.3525 2.00000 143 -9.2945 2.00000 144 -9.2399 2.00000 145 -9.2243 2.00000 146 -9.2004 2.00000 147 -9.1572 2.00000 148 -9.1392 2.00000 149 -9.1354 2.00000 150 -9.0678 2.00000 151 -9.0269 2.00000 152 -8.9237 2.00000 153 -8.8557 2.00000 154 -8.6836 2.00000 155 -8.6390 2.00000 156 -8.5911 2.00000 157 -8.4944 2.00000 158 -8.4790 2.00000 159 -8.4527 2.00000 160 -8.3579 2.00000 161 -8.2992 2.00000 162 -8.1535 2.00000 163 -8.1195 2.00000 164 -7.9998 2.00000 165 -7.9850 2.00000 166 -7.8297 2.00000 167 -7.7938 2.00000 168 -7.6584 2.00000 169 -7.5763 2.00000 170 -7.4904 2.00000 171 -7.4350 2.00000 172 -7.3997 2.00000 173 -7.3407 2.00000 174 -7.2565 2.00000 175 -7.1860 2.00000 176 -7.1682 2.00000 177 -7.1472 2.00000 178 -7.1329 2.00000 179 -7.0978 2.00000 180 -7.0103 2.00000 181 -6.9833 2.00000 182 -6.9119 2.00000 183 -6.8806 2.00000 184 -6.8738 2.00000 185 -6.8487 2.00000 186 -6.8161 2.00000 187 -6.7832 2.00000 188 -6.7459 2.00000 189 -6.7146 2.00000 190 -6.6721 2.00000 191 -6.6101 2.00000 192 -6.5724 2.00000 193 -6.5484 2.00000 194 -6.4985 2.00000 195 -6.4876 2.00000 196 -6.4202 2.00000 197 -6.3533 2.00000 198 -6.2917 2.00000 199 -6.2502 2.00000 200 -6.2256 2.00000 201 -6.2032 2.00000 202 -6.1722 2.00000 203 -6.1099 2.00000 204 -6.1001 2.00000 205 -6.0832 2.00000 206 -6.0540 2.00000 207 -6.0328 2.00000 208 -5.9681 2.00000 209 -5.9590 2.00000 210 -5.9027 2.00000 211 -5.8849 2.00000 212 -5.8642 2.00000 213 -5.8217 2.00000 214 -5.8168 2.00000 215 -5.7998 2.00000 216 -5.7448 2.00000 217 -5.7175 2.00000 218 -5.7000 2.00000 219 -5.6732 2.00000 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0.124E+03 -.184E+02 -.741E+01 -.131E+03 0.345E+01 0.108E+01 0.657E+01 0.176E-03 -.188E-03 0.556E-03 -.255E+02 0.369E+01 0.174E+02 0.290E+02 -.435E+01 -.237E+02 -.353E+01 0.649E+00 0.644E+01 -.312E-03 -.628E-03 -.253E-02 0.774E+02 0.162E+02 -.634E+02 -.853E+02 -.186E+02 0.628E+02 0.784E+01 0.229E+01 0.643E+00 -.454E-03 -.128E-02 -.135E-02 ----------------------------------------------------------------------------------------------- 0.312E+02 0.139E+02 -.249E+02 0.298E-12 0.139E-12 0.421E-11 -.312E+02 -.138E+02 0.255E+02 0.380E-01 0.753E-02 -.504E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14103 8.11953 3.90342 0.018797 -0.035183 -0.048239 4.97610 7.93523 6.15608 0.090376 -0.006224 0.022111 5.67722 13.23499 5.81360 0.031641 -0.047747 0.093437 5.56628 2.92736 6.12691 0.025236 0.041662 0.110439 0.08994 0.01758 6.31767 -0.040089 0.030412 -0.020456 3.68703 -0.04256 3.65072 -0.011594 -0.052987 -0.000105 2.82331 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9.86199 0.65634 -0.098601 -0.063826 -0.068103 0.82131 1.81860 1.12758 -0.242614 -0.154363 0.102379 0.68873 14.46623 1.08111 -0.056491 -0.041514 -0.047404 2.23538 1.98103 0.60068 -0.045044 0.028994 -0.110891 2.16871 14.72858 0.73073 -0.100016 0.110708 -0.204172 7.61943 1.86531 4.18408 -0.037755 0.171607 0.041216 7.58858 14.07310 3.96435 0.043908 -0.222794 -0.026203 6.91928 2.87622 3.26396 0.103822 -0.052480 0.004712 7.18652 12.95174 2.95625 0.026030 -0.059377 -0.174654 5.86480 0.02084 5.95366 -0.033557 -0.011469 0.104849 4.49134 -0.15916 6.72896 -0.125181 -0.089981 0.030282 ----------------------------------------------------------------------------------- total drift: 0.012789 0.163031 0.115156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.8569161330 eV energy without entropy= -671.8569161330 energy(sigma->0) = -671.85691613 d Force = 0.1284255E+00[ 0.793E-01, 0.178E+00] d Energy = 0.1285954E+00-0.170E-03 d Force = 0.9676523E+02[ 0.969E+02, 0.966E+02] d Ewald = 0.9676536E+02-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5438025E+00 (-0.2573251E+02) number of electron 559.9999932 magnetization augmentation part 34.8069423 magnetization free energy = -0.661763979811E+03 energy without entropy= -0.661763979811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5898709E+00 (-0.6627579E+00) number of electron 559.9999932 magnetization augmentation part 34.8063230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.662353850721E+03 energy without entropy= -0.662353850721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3914719E-01 (-0.1583741E-01) number of electron 559.9999932 magnetization augmentation part 34.7820320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0431 1.7749 free energy = -0.662314703531E+03 energy without entropy= -0.662314703531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9155240E-02 (-0.9917781E-02) number of electron 559.9999932 magnetization augmentation part 34.7825958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 2.0688 0.9522 0.9522 free energy = -0.662305548291E+03 energy without entropy= -0.662305548291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5117159E-03 (-0.1716736E-02) number of electron 559.9999932 magnetization augmentation part 34.7795785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.4364 1.0515 1.0515 0.8439 free energy = -0.662305036575E+03 energy without entropy= -0.662305036575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3227778E-03 (-0.4074576E-03) number of electron 559.9999932 magnetization augmentation part 34.7775449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 2.5175 0.9722 0.9722 1.0967 1.0967 free energy = -0.662305359353E+03 energy without entropy= -0.662305359353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9085798E-04 (-0.4548988E-04) number of electron 559.9999932 magnetization augmentation part 34.7775449 magnetization free energy = -0.662305450211E+03 energy without entropy= -0.662305450211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4653 2 -39.1731 3 -38.5453 4 -38.2496 5 -38.4162 6 -38.5534 7 -38.7116 8 -38.9332 9 -42.6157 10 -42.5752 11 -44.1066 12 -43.7536 13 -45.1700 14 -44.8115 15 -44.3405 16 -44.2719 17 -97.9295 18 -97.7144 19 -98.8757 20 -98.5690 21 -99.3047 22 -98.9705 23 -97.9668 24 -98.0320 25 -97.9060 26 -96.8782 27 -96.5039 28 -96.9778 29 -96.8242 30 -96.7045 31 -96.9155 32 -96.7958 33 -78.6022 34 -77.7713 35 -77.5061 36 -77.7627 37 -77.8198 38 -77.0250 39 -77.2685 40 -77.1988 41 -78.9454 42 -78.7250 43 -78.5172 44 -78.6160 45 -77.8572 46 -77.5509 47 -78.0700 48 -78.0727 49 -80.2615 50 -80.2801 51 -78.6353 52 -78.7505 53 -76.3759 54 -79.0686 55 -79.7050 56 -77.0005 57 -79.0480 58 -79.1576 59 -79.1785 60 -77.6048 61 -77.9372 62 -78.9811 63 -78.0864 64 -78.6899 65 -78.6847 66 -79.3503 67 -79.0822 68 -77.3503 69 -77.6948 70 -78.0458 71 -77.5068 72 -78.7639 73 -78.8709 74 -77.5686 75 -77.6016 76 -77.0135 77 -76.9495 78 -78.6004 79 -78.6929 80 -79.6196 81 -77.1884 82 -76.5513 83 -79.5464 84 -78.3284 85 -78.2492 86 -77.6222 87 -43.3276 88 -43.9611 89 -43.0752 90 -44.2462 91 -41.8843 92 -41.8857 93 -41.9686 94 -42.3966 95 -40.2736 96 -42.7183 97 -40.2026 98 -42.2994 99 -42.9736 100 -40.9354 101 -42.8399 102 -41.0951 103 -42.6334 104 -42.7565 105 -42.4202 106 -42.7261 107 -42.7812 108 -42.4497 109 -40.9467 110 -41.1090 111 -40.5964 112 -40.9404 113 -41.9370 114 -41.8248 115 -41.9808 116 -42.0820 117 -42.8857 118 -41.0226 119 -42.8831 120 -41.3198 121 -40.7865 122 -42.9108 123 -40.3360 124 -42.8732 125 -41.5855 126 -41.4833 127 -41.5904 128 -41.5141 129 -41.2301 130 -41.5597 E-fermi : -2.8864 XC(G=0): -4.1801 alpha+bet : -3.3226 Fermi energy: -2.8864091826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1874 2.00000 2 -31.9081 2.00000 3 -31.6726 2.00000 4 -31.4402 2.00000 5 -31.2878 2.00000 6 -31.2772 2.00000 7 -31.1393 2.00000 8 -30.9760 2.00000 9 -27.8267 2.00000 10 -27.7326 2.00000 11 -27.4024 2.00000 12 -27.3175 2.00000 13 -26.6495 2.00000 14 -26.5318 2.00000 15 -26.3516 2.00000 16 -26.3050 2.00000 17 -25.0308 2.00000 18 -24.8874 2.00000 19 -24.2925 2.00000 20 -24.2522 2.00000 21 -24.2171 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104708.00681103645.23156************ 334.20373 82.79862 442.17859 Hartree113790.98111113076.56669************ 179.31523 70.21609 355.33852 E(xc) -2508.04370 -2509.62939 -2506.37932 -0.15109 1.34757 1.32434 Local ************************213133.37173 -515.45886 -95.95005 -784.23470 n-local -665.09100 -673.36170 -686.84581 5.32675 -8.16968 -5.03111 augment 154.59474 161.49455 158.62236 0.28615 -3.07177 -0.00585 Kinetic 10200.61901 10291.86855 10242.99131 -5.82148 -46.83244 -9.09451 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.28604 -9.76647 -8.24560 0.19561 -0.42897 0.06790 ------------------------------------------------------------------------------------- Total 17.81369 5.35462 10.55326 -2.10396 -0.09064 0.54318 in kB 8.04926 2.41953 4.76858 -0.95069 -0.04095 0.24544 external pressure = 5.08 kB 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0.049178 0.002373 -0.033252 0.82038 1.78951 1.10531 -0.280944 -0.174124 0.134762 0.68654 14.46263 1.09222 -0.150746 0.044517 -0.045726 2.23028 1.98986 0.58972 0.032737 0.013695 -0.095820 2.14021 14.77374 0.70520 -0.104994 0.104703 -0.241222 7.62578 1.84558 4.21258 -0.111021 0.746160 -0.072294 7.59041 14.08430 3.96265 0.077525 -0.607160 -0.103328 6.91788 2.85046 3.27372 0.120059 -0.025835 -0.007391 7.20421 12.95219 2.95637 -0.180168 -0.129850 -0.588156 5.86501 0.02116 5.97130 -0.065035 -0.009952 0.167774 4.49097 -0.17639 6.73924 -0.125100 -0.091279 0.036763 ----------------------------------------------------------------------------------- total drift: 0.108798 0.063123 0.024184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.8198287206 eV energy without entropy= -671.8198287206 energy(sigma->0) = -671.81982872 d Force =-0.3933134E-01[-0.237E+00, 0.159E+00] d Energy =-0.3708741E-01-0.224E-02 d Force = 0.1942373E+03[ 0.195E+03, 0.194E+03] d Ewald = 0.1942405E+03-0.318E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1394438E+00 (-0.9246001E+01) number of electron 559.9999982 magnetization augmentation part 34.7546588 magnetization free energy = -0.662165915547E+03 energy without entropy= -0.662165915547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2054979E+00 (-0.2323998E+00) number of electron 559.9999982 magnetization augmentation part 34.7760649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 0.8667 free energy = -0.662371413406E+03 energy without entropy= -0.662371413406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1179919E-01 (-0.5131913E-02) number of electron 559.9999982 magnetization augmentation part 34.7584361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 1.0827 1.8425 free energy = -0.662359614213E+03 energy without entropy= -0.662359614213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4119240E-02 (-0.4363083E-02) number of electron 559.9999982 magnetization augmentation part 34.7463449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 2.1612 0.9663 0.9663 free energy = -0.662355494973E+03 energy without entropy= -0.662355494973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4532603E-03 (-0.8850789E-03) number of electron 559.9999982 magnetization augmentation part 34.7502251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.6206 1.0236 1.0236 0.8265 free energy = -0.662355041713E+03 energy without entropy= -0.662355041713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8332982E-04 (-0.2208816E-03) number of electron 559.9999982 magnetization augmentation part 34.7509364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.6105 1.0077 1.0077 1.0557 1.0557 free energy = -0.662355125043E+03 energy without entropy= -0.662355125043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5565199E-04 (-0.2839218E-04) number of electron 559.9999982 magnetization augmentation part 34.7509364 magnetization free energy = -0.662355069391E+03 energy without entropy= -0.662355069391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4516 2 -39.1692 3 -38.5705 4 -38.2436 5 -38.4207 6 -38.5498 7 -38.6935 8 -38.9385 9 -42.5592 10 -42.5825 11 -44.1226 12 -43.7841 13 -45.1052 14 -44.7627 15 -44.3383 16 -44.2985 17 -97.9684 18 -97.7612 19 -98.8724 20 -98.6159 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104861.00309103765.01547************ 303.44487 82.42198 436.48504 Hartree113936.99927113218.81255************ 167.25256 71.01039 354.36867 E(xc) -2507.45949 -2509.19250 -2505.80405 -0.20707 1.34306 1.32202 Local ************************213457.64817 -476.35805 -97.07990 -779.16525 n-local -664.82470 -673.35997 -685.67445 4.71724 -8.30467 -5.05351 augment 154.17076 161.48460 158.36553 0.49512 -3.10985 0.02604 Kinetic 10194.80033 10293.30687 10237.95365 -1.68810 -46.85327 -8.27564 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.27788 -9.82368 -8.22617 0.23314 -0.41656 0.07063 ------------------------------------------------------------------------------------- Total 15.44024 3.63911 8.81252 -2.11029 -0.98882 -0.22199 in kB 6.97680 1.64436 3.98201 -0.95355 -0.44681 -0.10031 external pressure = 4.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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1.11866 -0.261860 -0.163842 0.119667 0.68785 14.46479 1.08556 -0.105246 -0.002258 -0.040034 2.23334 1.98457 0.59629 -0.014412 0.022584 -0.105401 2.15729 14.74667 0.72050 -0.102601 0.107901 -0.219364 7.62197 1.85741 4.19550 -0.067211 0.408569 -0.001308 7.58931 14.07759 3.96367 0.055184 -0.378943 -0.056128 6.91872 2.86590 3.26787 0.112084 -0.040796 0.002291 7.19361 12.95192 2.95630 -0.052583 -0.085434 -0.335646 5.86489 0.02097 5.96072 -0.046325 -0.009828 0.130294 4.49119 -0.16607 6.73308 -0.128669 -0.090190 0.033143 ----------------------------------------------------------------------------------- total drift: 0.087817 0.014627 0.049228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.8906837463 eV energy without entropy= -671.8906837463 energy(sigma->0) = -671.89068375 d Force = 0.6937781E-01[-0.347E-02, 0.142E+00] d Energy = 0.7085503E-01-0.148E-02 d Force =-0.1165265E+03[-0.116E+03,-0.117E+03] d Ewald =-0.1165273E+03 0.811E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8496989E-01 (-0.2349449E+01) number of electron 559.9999942 magnetization augmentation part 34.7409715 magnetization free energy = -0.662440094937E+03 energy without entropy= -0.662440094937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5204756E-01 (-0.5837286E-01) number of electron 559.9999942 magnetization augmentation part 34.7481188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.662492142497E+03 energy without entropy= -0.662492142497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3285680E-02 (-0.1266114E-02) number of electron 559.9999942 magnetization augmentation part 34.7430592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.1073 1.6603 free energy = -0.662488856817E+03 energy without entropy= -0.662488856817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9572544E-03 (-0.7608455E-03) number of electron 559.9999942 magnetization augmentation part 34.7402860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.0296 1.0229 1.0229 free energy = -0.662487899563E+03 energy without entropy= -0.662487899563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4991145E-04 (-0.1494782E-03) number of electron 559.9999942 magnetization augmentation part 34.7410665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 2.4035 1.0834 1.0834 0.8228 free energy = -0.662487849651E+03 energy without entropy= -0.662487849651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1027905E-04 (-0.2343588E-04) number of electron 559.9999942 magnetization augmentation part 34.7410665 magnetization free energy = -0.662487859930E+03 energy without entropy= -0.662487859930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251430 Edisp (eV): -9.52696 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104771.70213103700.31583************ 315.67176 90.59901 444.27583 Hartree113855.43972113139.79655************ 171.02522 73.11041 356.29426 E(xc) -2507.26626 -2508.93063 -2505.63100 -0.17369 1.35566 1.32969 Local ************************213311.19267 -490.27085 -106.30536 -787.63455 n-local -664.72394 -672.64354 -686.31566 4.89651 -7.93171 -4.81983 augment 154.17707 161.30068 158.35694 0.39170 -3.11682 0.03125 Kinetic 10194.72518 10289.15943 10238.92249 -3.61944 -47.79200 -8.84516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.26022 -9.77999 -8.22156 0.21983 -0.41836 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0.67882 14.07263 3.62731 -0.051486 0.161635 -0.037570 5.69045 5.93875 1.27748 -0.098874 0.167039 -0.020958 5.52754 10.33131 0.95214 -0.139725 0.025527 -0.005802 7.08493 6.41410 0.76690 -0.039204 -0.095307 -0.096398 6.94390 9.85754 0.65271 0.059223 -0.002298 -0.025353 0.81877 1.79714 1.11292 -0.170566 -0.114898 -0.019060 0.68645 14.46371 1.08857 -0.156218 0.040976 -0.013414 2.23172 1.98735 0.59228 0.075739 0.010211 -0.072225 2.14810 14.76084 0.71135 -0.104907 0.118651 -0.222515 7.62337 1.85449 4.20394 -0.073459 0.363232 -0.004933 7.59025 14.07818 3.96276 0.051460 -0.276774 -0.044463 6.91911 2.85797 3.27078 0.104254 -0.043628 0.001251 7.19848 12.95144 2.95391 -0.013569 -0.065367 -0.259151 5.86462 0.02099 5.96689 -0.032763 -0.012795 0.107431 4.49016 -0.17183 6.73637 -0.044319 -0.064885 0.044343 ----------------------------------------------------------------------------------- total drift: 0.147043 0.084985 0.021269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.0148154208 eV energy without entropy= -672.0148154208 energy(sigma->0) = -672.01481542 d Force = 0.1238241E+00[ 0.102E+00, 0.146E+00] d Energy = 0.1241317E+00-0.308E-03 d Force = 0.8667709E+02[ 0.868E+02, 0.866E+02] d Ewald = 0.8667746E+02-0.367E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.124132 1 .order -0.123824 -0.145527 -0.102122 (g-gl).g = 0.860E+00 g.g = 0.963E+00 gl.gl = 0.819E+00 g(Force) = 0.963E+00 g(Stress)= 0.000E+00 ortho = 0.110E-01 gamma = 1.04983 trial = 0.14926 opt step = 0.50043 (harmonic = 0.50043) maximal distance =0.04864890 next E = -672.134641 (d E = -0.24396) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1288547E+00 (-0.1300905E+02) number of electron 559.9999952 magnetization augmentation part 34.7211678 magnetization free energy = -0.662358994933E+03 energy without entropy= -0.662358994933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2990374E+00 (-0.3364556E+00) number of electron 559.9999951 magnetization augmentation part 34.7434609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 0.9543 free energy = -0.662658032293E+03 energy without entropy= -0.662658032293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1850738E-01 (-0.7418754E-02) number of electron 559.9999951 magnetization augmentation part 34.7226474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 1.1191 1.5822 free energy = -0.662639524908E+03 energy without entropy= -0.662639524908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5727747E-02 (-0.4409910E-02) number of electron 559.9999952 magnetization augmentation part 34.7125631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.9944 1.0152 1.0152 free energy = -0.662633797162E+03 energy without entropy= -0.662633797162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2473977E-03 (-0.8496466E-03) number of electron 559.9999951 magnetization augmentation part 34.7146060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.4258 1.0712 1.0712 0.8316 free energy = -0.662633549764E+03 energy without entropy= -0.662633549764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1432238E-03 (-0.1666070E-03) number of electron 559.9999951 magnetization augmentation part 34.7149747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 2.4876 0.9856 0.9856 1.1178 1.1178 free energy = -0.662633692988E+03 energy without entropy= -0.662633692988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4414895E-04 (-0.1716908E-04) number of electron 559.9999951 magnetization augmentation part 34.7149747 magnetization free energy = -0.662633737137E+03 energy without entropy= -0.662633737137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3964 2 -39.1330 3 -38.5232 4 -38.2292 5 -38.3950 6 -38.5526 7 -38.6670 8 -38.8780 9 -42.4300 10 -42.5680 11 -44.1638 12 -43.6813 13 -45.1132 14 -44.7091 15 -44.4386 16 -44.4375 17 -98.0070 18 -97.7128 19 -98.8434 20 -98.5687 21 -99.3171 22 -98.9944 23 -97.9855 24 -98.0620 25 -97.8180 26 -96.8432 27 -96.5031 28 -97.0178 29 -96.7458 30 -96.7228 31 -96.8979 32 -96.7841 33 -78.8776 34 -77.8459 35 -77.5814 36 -77.7556 37 -77.9666 38 -77.0427 39 -77.4147 40 -77.2335 41 -78.9120 42 -78.6776 43 -78.0928 44 -78.5605 45 -77.6930 46 -77.4501 47 -78.1042 48 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0.082146 -0.014394 -0.077936 5.86398 0.02105 5.98141 0.002041 -0.017522 0.054820 4.48772 -0.18538 6.74410 0.160689 0.005383 0.071953 ----------------------------------------------------------------------------------- total drift: 0.011563 0.082000 0.013494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.1394582969 eV energy without entropy= -672.1394582969 energy(sigma->0) = -672.13945830 d Force = 0.1245974E+00[ 0.893E-02, 0.240E+00] d Energy = 0.1246429E+00-0.455E-04 d Force = 0.2046707E+03[ 0.205E+03, 0.204E+03] d Ewald = 0.2046763E+03-0.552E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7949102E-01 (-0.4038671E+01) number of electron 559.9999984 magnetization augmentation part 34.6836039 magnetization free energy = -0.662713184005E+03 energy without entropy= -0.662713184005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8803906E-01 (-0.9938603E-01) number of electron 559.9999984 magnetization augmentation part 34.7047757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 free energy = -0.662801223063E+03 energy without entropy= -0.662801223063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6123639E-02 (-0.2075420E-02) number of electron 559.9999984 magnetization augmentation part 34.6941919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 1.0293 2.0297 free energy = -0.662795099424E+03 energy without entropy= -0.662795099424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1877926E-02 (-0.2123089E-02) number of electron 559.9999984 magnetization augmentation part 34.6826216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.2135 0.9488 0.9488 free energy = -0.662793221498E+03 energy without entropy= -0.662793221498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8063075E-04 (-0.4306756E-03) number of electron 559.9999984 magnetization augmentation part 34.6857327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.5295 1.0310 1.0310 0.8308 free energy = -0.662793140867E+03 energy without entropy= -0.662793140867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8699804E-04 (-0.1276532E-03) number of electron 559.9999984 magnetization augmentation part 34.6874597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.5604 1.0360 1.0360 0.9716 0.9716 free energy = -0.662793227865E+03 energy without entropy= -0.662793227865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.6421544E-04 (-0.1111989E-04) number of electron 559.9999984 magnetization augmentation part 34.6874597 magnetization free energy = -0.662793292080E+03 energy without entropy= -0.662793292080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3895 2 -39.1346 3 -38.5582 4 -38.2486 5 -38.4094 6 -38.5901 7 -38.6897 8 -38.8977 9 -42.4455 10 -42.5829 11 -44.1562 12 -43.6307 13 -45.0828 14 -44.6614 15 -44.4661 16 -44.4712 17 -98.0548 18 -97.7062 19 -98.8456 20 -98.5712 21 -99.3377 22 -99.0135 23 -98.0158 24 -98.0860 25 -97.8194 26 -96.8461 27 -96.5356 28 -97.0624 29 -96.7539 30 -96.7492 31 -96.9085 32 -96.8102 33 -78.8530 34 -77.8472 35 -77.6225 36 -77.7082 37 -78.0456 38 -77.0292 39 -77.3910 40 -77.2414 41 -78.8551 42 -78.6459 43 -78.0979 44 -78.5459 45 -77.7409 46 -77.4546 47 -78.1783 48 -78.0290 49 -80.1482 50 -80.1916 51 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2.4917 0.00000 294 2.5824 0.00000 295 2.6175 0.00000 296 2.6515 0.00000 297 2.7537 0.00000 298 2.8133 0.00000 299 2.9168 0.00000 300 2.9891 0.00000 301 3.0309 0.00000 302 3.0699 0.00000 303 3.1614 0.00000 304 3.1895 0.00000 305 3.2435 0.00000 306 3.2778 0.00000 307 3.2813 0.00000 308 3.3027 0.00000 309 3.3453 0.00000 310 3.4471 0.00000 311 3.4648 0.00000 312 3.5207 0.00000 313 3.5526 0.00000 314 3.5752 0.00000 315 3.5913 0.00000 316 3.6565 0.00000 317 3.6975 0.00000 318 3.7145 0.00000 319 3.7543 0.00000 320 3.8022 0.00000 321 3.8215 0.00000 322 3.8269 0.00000 323 3.8809 0.00000 324 3.9044 0.00000 325 3.9164 0.00000 326 3.9253 0.00000 327 3.9693 0.00000 328 4.0125 0.00000 329 4.0220 0.00000 330 4.0603 0.00000 331 4.1074 0.00000 332 4.1207 0.00000 333 4.1230 0.00000 334 4.2031 0.00000 335 4.2176 0.00000 336 4.2485 0.00000 337 4.2878 0.00000 338 4.3018 0.00000 339 4.3172 0.00000 340 4.3651 0.00000 341 4.3814 0.00000 342 4.3878 0.00000 343 4.4237 0.00000 344 4.4624 0.00000 345 4.4735 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3.31580 -0.077509 0.167418 0.272213 9.45931 10.57871 3.41144 0.024145 0.223202 -0.400899 4.26291 2.71838 3.54629 0.171381 0.190170 -0.412146 4.54801 13.31891 3.44922 -0.085647 -0.079903 -0.343620 7.28698 0.31048 0.56585 0.205997 -0.051486 -0.080900 5.95272 -0.47716 9.76000 -0.027237 -0.073695 -0.030649 0.81961 2.78208 4.16889 0.057394 0.030620 -0.022810 0.96915 13.22586 4.07694 0.234876 0.153397 -0.049554 6.33428 5.82381 0.51216 -0.266722 -0.011897 0.122303 6.00565 9.65876 0.40535 -0.173523 -0.092390 -0.052284 1.29536 2.09758 0.30685 -0.289144 -0.093848 0.202267 1.39924 14.15650 0.50453 -0.045355 -0.099047 0.089052 7.54387 2.82233 4.06235 0.021056 -0.008188 0.048847 7.69369 13.10524 3.80857 -0.111781 -0.162926 -0.098822 5.40739 0.13779 6.86490 -0.231795 0.007488 0.063802 0.75624 7.88386 7.96775 -0.274153 -0.170626 -0.345795 0.42046 8.40488 9.36882 0.120933 -0.120935 0.043820 2.82627 8.18939 1.50872 -0.128909 -0.007863 0.147309 2.96377 7.51772 0.06550 -0.136721 0.263955 0.183275 6.77913 10.52833 5.01435 0.070164 0.094046 0.057241 6.84820 5.60356 4.99817 0.008707 0.059595 0.022803 7.71727 10.08400 6.20999 -0.020442 0.139939 -0.020302 7.70062 6.04796 6.29519 0.008299 -0.007653 0.019015 2.65872 13.99219 8.68212 0.210891 -0.061634 -0.377024 2.67217 1.53986 8.73244 -0.064233 -0.134745 0.579923 1.38042 14.18986 9.46694 0.337114 0.026985 0.042338 1.30572 1.21710 9.39006 0.215655 0.196516 0.283611 7.68853 10.48194 8.97785 -0.003841 -0.076359 0.165084 7.68728 5.38567 9.28599 -0.023065 0.034330 0.051113 6.27208 9.77479 9.18901 -0.118972 -0.040719 0.057817 6.33115 6.11278 9.36472 -0.264379 -0.094651 -0.026541 0.91234 10.07625 6.06942 0.015695 0.024845 -0.026869 0.87967 6.11375 5.76371 -0.026519 0.047744 0.005859 0.86764 11.33973 6.98475 -0.017501 -0.013497 0.016626 1.20908 4.94262 6.70688 0.132430 0.111139 0.175714 2.46161 8.07469 3.85930 0.057677 0.021809 0.019411 3.90657 8.32340 3.26499 0.019522 -0.004355 0.006372 6.70905 0.22472 1.34307 -0.054385 0.096174 0.057488 7.97384 -0.36179 0.72675 -0.075520 0.104499 -0.060155 6.22727 -0.32237 8.83379 -0.047622 -0.086572 -0.017466 5.46761 0.34012 9.97778 0.024386 -0.195250 0.097763 1.44644 2.51151 4.89300 0.020025 -0.019755 0.045519 1.57315 13.58152 4.81688 -0.139696 -0.090356 -0.161937 0.64243 1.95626 3.64746 0.015558 0.060908 0.018990 0.68625 14.06524 3.60664 0.007387 -0.134109 0.136950 5.69235 5.93270 1.26471 -0.031424 0.241902 -0.110420 5.49650 10.31855 0.91884 -0.061149 0.000132 -0.016347 7.07972 6.43092 0.75233 0.065939 -0.024146 -0.055656 6.92441 9.85088 0.64680 0.196492 0.066700 0.031040 0.81143 1.76224 1.08970 0.039110 0.001449 -0.294315 0.67952 14.46086 1.09954 -0.200596 0.141669 -0.007972 2.22830 1.99714 0.57803 0.202721 -0.011484 0.003226 2.11438 14.81259 0.67686 -0.128265 0.146349 -0.228927 7.62768 1.84619 4.23400 -0.075402 0.071299 0.009678 7.59390 14.08005 3.95941 0.021408 0.137400 0.003036 6.92122 2.82923 3.28117 0.076326 -0.056575 -0.023434 7.21652 12.94961 2.94479 0.132031 0.017854 0.004902 5.86366 0.02094 5.98936 -0.002334 -0.013053 0.064791 4.48773 -0.19235 6.74868 0.146009 0.005742 0.072967 ----------------------------------------------------------------------------------- total drift: 0.000993 0.017093 0.006576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.2924669113 eV energy without entropy= -672.2924669113 energy(sigma->0) = -672.29246691 d Force = 0.1532724E+00[ 0.125E+00, 0.182E+00] d Energy = 0.1530086E+00 0.264E-03 d Force = 0.1308379E+03[ 0.131E+03, 0.131E+03] d Ewald = 0.1308393E+03-0.141E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.153009 1 .order -0.153272 -0.182006 -0.124539 (g-gl).g = 0.106E+01 g.g = 0.107E+01 gl.gl = 0.963E+00 g(Force) = 0.107E+01 g(Stress)= 0.000E+00 ortho = 0.254E-01 gamma = 1.10030 trial = 0.16531 opt step = 0.52357 (harmonic = 0.52357) maximal distance =0.05831384 next E = -672.427679 (d E = -0.28822) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2338513E+00 (-0.1892653E+02) number of electron 560.0000036 magnetization augmentation part 34.6218393 magnetization free energy = -0.662559376571E+03 energy without entropy= -0.662559376571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4299669E+00 (-0.4870454E+00) number of electron 560.0000036 magnetization augmentation part 34.6777249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 0.8539 free energy = -0.662989343448E+03 energy without entropy= -0.662989343448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2914103E-01 (-0.1025281E-01) number of electron 560.0000036 magnetization augmentation part 34.6433827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 1.0335 1.9290 free energy = -0.662960202420E+03 energy without entropy= -0.662960202420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1009074E-01 (-0.1034577E-01) number of electron 560.0000036 magnetization augmentation part 34.6093043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.1856 0.9507 0.9507 free energy = -0.662950111679E+03 energy without entropy= -0.662950111679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5948055E-03 (-0.2057401E-02) number of electron 560.0000036 magnetization augmentation part 34.6181114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.5546 1.0201 1.0201 0.8392 free energy = -0.662949516874E+03 energy without entropy= -0.662949516874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2239107E-03 (-0.5722879E-03) number of electron 560.0000036 magnetization augmentation part 34.6212624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.5831 1.0307 1.0307 1.0007 1.0007 free energy = -0.662949740784E+03 energy without entropy= -0.662949740784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1041356E-03 (-0.6395074E-04) number of electron 560.0000036 magnetization augmentation part 34.6230712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.7728 1.4615 1.0106 1.0106 1.1429 0.7793 free energy = -0.662949844920E+03 energy without entropy= -0.662949844920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3222894E-03 (-0.3036634E-04) number of electron 560.0000036 magnetization augmentation part 34.6231091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.6274 1.5981 1.3647 1.0085 1.0085 0.9367 0.9367 free energy = -0.662950167209E+03 energy without entropy= -0.662950167209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2295255E-03 (-0.9075848E-05) number of electron 560.0000036 magnetization augmentation part 34.6227344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 2.6292 2.0596 1.0115 1.0115 1.1592 1.1592 0.8605 0.8605 free energy = -0.662950396735E+03 energy without entropy= -0.662950396735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2295583E-03 (-0.3611803E-05) number of electron 560.0000036 magnetization augmentation part 34.6228326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.5201 2.4569 1.3132 1.3132 0.9625 0.9625 0.9455 0.9001 0.9001 free energy = -0.662950626293E+03 energy without entropy= -0.662950626293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2260308E-03 (-0.3153944E-05) number of electron 560.0000036 magnetization augmentation part 34.6228675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 3.1599 2.5598 1.4501 1.4501 0.9977 0.9977 1.0429 1.0429 0.8472 0.8472 free energy = -0.662950852324E+03 energy without entropy= -0.662950852324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2439683E-03 (-0.4500246E-05) number of electron 560.0000036 magnetization augmentation part 34.6227773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 4.1043 2.5303 1.7420 1.4425 0.9917 0.9917 1.1523 1.1523 0.8920 0.8920 0.7125 free energy = -0.662951096292E+03 energy without entropy= -0.662951096292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9469889E-04 (-0.2499382E-05) number of electron 560.0000036 magnetization augmentation part 34.6227773 magnetization free energy = -0.662951190991E+03 energy without entropy= -0.662951190991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3857 2 -39.1511 3 -38.6590 4 -38.3080 5 -38.4604 6 -38.6898 7 -38.7551 8 -38.9638 9 -42.5060 10 -42.6275 11 -44.1415 12 -43.5301 13 -45.0105 14 -44.5673 15 -44.5252 16 -44.5449 17 -98.1667 18 -97.6984 19 -98.8581 20 -98.5823 21 -99.3826 22 -99.0587 23 -98.0898 24 -98.1480 25 -97.8403 26 -96.8676 27 -96.6251 28 -97.1768 29 -96.7918 30 -96.8211 31 -96.9428 32 -96.8817 33 -78.8022 34 -77.8582 35 -77.7201 36 -77.6120 37 -78.2239 38 -77.0097 39 -77.3535 40 -77.2652 41 -78.7378 42 -78.5837 43 -78.1190 44 -78.5215 45 -77.8568 46 -77.4748 47 -78.3514 48 -78.0633 49 -80.0859 50 -80.1254 51 -78.6419 52 -78.7825 53 -76.4747 54 -79.0462 55 -79.7497 56 -76.9193 57 -78.9298 58 -79.0252 59 -79.2846 60 -77.6140 61 -77.9148 62 -79.1884 63 -78.1970 64 -78.6633 65 -78.9465 66 -79.2197 67 -79.0940 68 -77.5007 69 -77.8877 70 -78.2925 71 -77.6783 72 -78.9474 73 -78.5834 74 -77.6458 75 -77.6956 76 -77.1229 77 -77.1634 78 -78.7553 79 -78.6553 80 -79.6329 81 -77.1891 82 -76.6242 83 -79.6354 84 -78.4624 85 -78.2797 86 -77.6628 87 -43.2093 88 -43.8234 89 -42.5239 90 -43.9466 91 -41.9049 92 -41.9369 93 -41.8963 94 -42.3999 95 -40.6069 96 -42.3894 97 -40.3629 98 -42.3364 99 -43.0229 100 -40.7841 101 -43.0183 102 -41.0182 103 -42.4246 104 -42.6097 105 -42.2736 106 -42.4983 107 -42.8424 108 -42.3780 109 -41.0504 110 -41.2769 111 -40.9286 112 -41.2668 113 -42.1649 114 -41.5731 115 -42.1478 116 -41.8684 117 -42.9201 118 -40.9612 119 -42.9296 120 -41.3230 121 -40.7342 122 -42.9723 123 -40.4352 124 -43.0341 125 -42.0211 126 -41.8300 127 -41.7851 128 -41.3709 129 -41.2634 130 -41.5341 E-fermi : -2.9464 XC(G=0): -4.1915 alpha+bet : -3.3226 Fermi energy: -2.9463655564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1113 2.00000 2 -31.8854 2.00000 3 -31.7033 2.00000 4 -31.4826 2.00000 5 -31.4143 2.00000 6 -31.4000 2.00000 7 -31.1842 2.00000 8 -31.0331 2.00000 9 -27.7738 2.00000 10 -27.3226 2.00000 11 -27.2715 2.00000 12 -26.9194 2.00000 13 -26.5944 2.00000 14 -26.4745 2.00000 15 -26.3943 2.00000 16 -26.0727 2.00000 17 -24.7343 2.00000 18 -24.6829 2.00000 19 -24.3555 2.00000 20 -24.3233 2.00000 21 -24.3031 2.00000 22 -23.8314 2.00000 23 -23.7898 2.00000 24 -23.7685 2.00000 25 -23.6874 2.00000 26 -23.6393 2.00000 27 -23.6139 2.00000 28 -23.4076 2.00000 29 -23.3916 2.00000 30 -23.3816 2.00000 31 -23.3085 2.00000 32 -23.2645 2.00000 33 -23.2423 2.00000 34 -23.2325 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2.00000 85 -14.9379 2.00000 86 -14.9141 2.00000 87 -14.8783 2.00000 88 -14.8740 2.00000 89 -14.7134 2.00000 90 -14.6777 2.00000 91 -14.6679 2.00000 92 -14.5809 2.00000 93 -14.5500 2.00000 94 -14.5198 2.00000 95 -13.6189 2.00000 96 -13.3320 2.00000 97 -13.0717 2.00000 98 -12.7964 2.00000 99 -12.5525 2.00000 100 -12.5311 2.00000 101 -12.3844 2.00000 102 -12.3618 2.00000 103 -12.3246 2.00000 104 -12.1200 2.00000 105 -11.9852 2.00000 106 -11.8925 2.00000 107 -11.6791 2.00000 108 -11.6220 2.00000 109 -11.5321 2.00000 110 -11.4145 2.00000 111 -11.3827 2.00000 112 -11.3545 2.00000 113 -11.2795 2.00000 114 -11.1320 2.00000 115 -11.0760 2.00000 116 -10.9885 2.00000 117 -10.9452 2.00000 118 -10.9231 2.00000 119 -10.8640 2.00000 120 -10.8398 2.00000 121 -10.7691 2.00000 122 -10.5852 2.00000 123 -10.5805 2.00000 124 -10.3983 2.00000 125 -10.2655 2.00000 126 -10.2195 2.00000 127 -10.0675 2.00000 128 -10.0359 2.00000 129 -9.9916 2.00000 130 -9.9651 2.00000 131 -9.9326 2.00000 132 -9.9018 2.00000 133 -9.8546 2.00000 134 -9.8361 2.00000 135 -9.6996 2.00000 136 -9.6932 2.00000 137 -9.6283 2.00000 138 -9.6023 2.00000 139 -9.5978 2.00000 140 -9.5441 2.00000 141 -9.4673 2.00000 142 -9.4396 2.00000 143 -9.3958 2.00000 144 -9.3587 2.00000 145 -9.3358 2.00000 146 -9.2695 2.00000 147 -9.1497 2.00000 148 -9.1146 2.00000 149 -9.0972 2.00000 150 -9.0674 2.00000 151 -9.0581 2.00000 152 -8.9444 2.00000 153 -8.8392 2.00000 154 -8.7886 2.00000 155 -8.7109 2.00000 156 -8.5956 2.00000 157 -8.5619 2.00000 158 -8.5479 2.00000 159 -8.4491 2.00000 160 -8.3349 2.00000 161 -8.2671 2.00000 162 -8.2068 2.00000 163 -8.1529 2.00000 164 -8.0315 2.00000 165 -7.9435 2.00000 166 -7.8849 2.00000 167 -7.7486 2.00000 168 -7.6122 2.00000 169 -7.5864 2.00000 170 -7.4977 2.00000 171 -7.4801 2.00000 172 -7.4435 2.00000 173 -7.2961 2.00000 174 -7.2812 2.00000 175 -7.1985 2.00000 176 -7.1848 2.00000 177 -7.1256 2.00000 178 -7.1086 2.00000 179 -7.0813 2.00000 180 -7.0179 2.00000 181 -6.9939 2.00000 182 -6.9501 2.00000 183 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-.624E+02 -.818E+02 -.226E+02 0.618E+02 0.743E+01 0.279E+01 0.697E+00 -.106E-03 -.659E-06 0.251E-03 ----------------------------------------------------------------------------------------------- 0.372E+02 0.148E+02 -.186E+02 -.313E-12 -.153E-12 -.190E-11 -.372E+02 -.149E+02 0.186E+02 0.376E-02 -.104E-02 0.667E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14728 8.12099 3.81528 -0.000101 -0.005497 0.109228 5.04214 7.92758 6.18991 0.083449 -0.022561 0.021214 5.66975 13.20593 5.77610 0.101620 -0.005687 0.174154 5.53943 2.98204 6.13861 0.086245 -0.075713 0.169125 0.08260 0.03702 6.29868 -0.065706 0.010247 -0.005032 3.67221 -0.04997 3.64719 -0.001019 -0.130995 0.001747 2.86100 4.98737 3.79257 -0.117938 0.052151 0.030572 2.95336 11.21988 4.24542 -0.083835 -0.077561 0.111808 9.02095 12.05120 4.89340 -0.017474 0.043027 -0.067781 8.91338 3.98305 4.99045 0.026067 -0.052183 0.015426 2.39553 12.57268 1.10499 0.125560 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0.023948 -0.032805 0.037581 5.72332 6.16384 3.54509 0.085306 -0.106354 -0.136233 5.50671 9.69036 3.74222 0.016411 -0.017930 -0.020867 4.40616 11.84572 8.85502 -0.211744 0.137940 0.053519 4.35528 4.11658 8.66428 -0.075807 0.077688 -0.128377 8.95540 11.94934 8.35362 -0.060672 0.244494 -0.061900 9.25229 4.02238 8.50502 -0.004717 -0.211199 -0.016302 7.09066 13.48556 8.09287 0.018247 -0.111766 0.137390 7.08451 2.89247 8.40998 0.168569 -0.100606 0.012175 9.32811 14.41252 8.53991 -0.628405 -0.884745 -0.328509 9.18958 1.59366 8.60539 -0.029469 0.026768 0.001705 4.45280 9.39836 8.70710 0.192945 0.105753 -0.142214 4.15834 6.56899 8.66707 -0.216923 -0.197876 -0.149657 2.37342 10.55020 8.39459 0.630044 -0.149252 -0.150788 2.21113 5.18346 8.21106 0.332416 0.199247 -0.104867 8.80616 13.44383 6.37648 -0.196207 -0.241303 0.499017 8.63849 2.70308 6.53288 -0.004817 -0.016816 0.150789 4.17747 10.76598 6.70655 0.153754 0.057916 -0.595817 4.02582 5.37646 6.55669 -0.037472 -0.110072 0.158854 1.04931 7.87837 8.89925 0.050705 -0.022081 0.011160 2.46614 8.19240 0.53809 0.423699 -0.251237 0.251408 7.46551 10.89004 5.65208 0.013914 -0.189026 -0.000002 7.50018 5.29123 5.70387 -0.020489 -0.009337 0.116728 2.36172 14.21608 9.59012 0.035756 0.117830 0.276482 2.11799 1.75600 9.56348 0.395940 -0.423847 -0.574789 6.87154 10.48074 9.55614 0.371207 0.480662 -0.138103 7.27621 6.19356 9.63171 -0.032329 -0.026499 -0.022726 0.80334 11.05369 6.04600 -0.003479 -0.119273 0.054750 0.79303 5.14226 5.83838 0.063111 0.120966 -0.211652 3.03658 7.92099 3.04313 0.153614 0.236009 -0.075879 4.32292 4.03866 1.43230 0.166687 -0.376373 0.074070 4.13282 11.74010 1.61998 0.017368 0.110106 0.004060 8.70386 4.29422 1.20314 0.113278 -0.151278 -0.078840 8.87991 11.95465 1.42551 0.209254 -0.381997 0.052399 1.21968 5.54784 1.48069 -0.130197 0.041166 -0.012027 1.47589 10.91123 1.61961 -0.121550 -0.050476 0.025565 8.75323 6.73746 1.34431 -0.063571 -0.291856 0.158121 9.11331 9.49700 1.28707 0.230763 0.488221 0.048437 3.88014 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-0.014062 1.22688 4.97006 6.70444 0.072563 0.095319 0.116277 2.47002 8.08139 3.84261 0.071453 0.004446 -0.030392 3.91592 8.34966 3.26127 -0.031546 -0.076744 -0.020459 6.71486 0.25163 1.31365 0.124590 0.084144 -0.126174 7.98264 -0.37206 0.72470 0.037735 -0.028776 -0.000448 6.21279 -0.35137 8.85366 -0.003653 -0.022779 -0.178501 5.47259 0.33096 9.99728 -0.049162 -0.079508 0.123136 1.44131 2.52170 4.88717 0.023227 -0.027706 0.052345 1.58368 13.58906 4.80948 -0.257730 -0.208492 -0.295906 0.63306 1.96923 3.64126 0.029045 0.038059 0.013922 0.69164 14.05915 3.59242 0.041974 -0.296416 0.228519 5.69362 5.93060 1.25380 -0.068954 0.315432 -0.078778 5.47253 10.30930 0.89419 0.003423 -0.036366 -0.048352 7.07653 6.44303 0.74082 0.080513 -0.015989 -0.037866 6.91330 9.84683 0.64299 -0.009585 0.041976 -0.016214 0.80654 1.73660 1.06866 0.033289 -0.019712 -0.218320 0.67168 14.46021 1.10799 -0.087022 0.166669 -0.122218 2.22913 2.00420 0.56760 0.003127 -0.005412 -0.007800 2.08815 14.85249 0.64876 -0.165920 0.145129 -0.228038 7.62988 1.84302 4.25610 -0.050333 -0.358167 0.068969 7.59704 14.08107 3.95677 -0.025003 0.512057 0.044834 6.92381 2.80742 3.28886 0.044840 -0.072120 -0.078517 7.23079 12.94809 2.93715 0.237518 0.090007 0.179668 5.86298 0.02070 6.00660 -0.013395 -0.002422 0.088585 4.48777 -0.20747 6.75860 0.131060 0.012885 0.077781 ----------------------------------------------------------------------------------- total drift: 0.020088 -0.067076 -0.022710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.4364129418 eV energy without entropy= -672.4364129418 energy(sigma->0) = -672.43641294 d Force = 0.1400266E+00[ 0.102E-01, 0.270E+00] d Energy = 0.1439460E+00-0.392E-02 d Force = 0.2837111E+03[ 0.284E+03, 0.284E+03] d Ewald = 0.2837266E+03-0.155E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6567707E-01 (-0.3699466E+01) number of electron 560.0000031 magnetization augmentation part 34.6219475 magnetization free energy = -0.663016773357E+03 energy without entropy= -0.663016773357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8460875E-01 (-0.9472384E-01) number of electron 560.0000031 magnetization augmentation part 34.6286323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 1.0450 free energy = -0.663101382108E+03 energy without entropy= -0.663101382108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6248181E-02 (-0.2072978E-02) number of electron 560.0000031 magnetization augmentation part 34.6218715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0542 1.8134 free energy = -0.663095133926E+03 energy without entropy= -0.663095133926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1650425E-02 (-0.1204372E-02) number of electron 560.0000031 magnetization augmentation part 34.6198682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 2.1549 1.0011 1.0011 free energy = -0.663093483502E+03 energy without entropy= -0.663093483502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3390232E-05 (-0.2271600E-03) number of electron 560.0000031 magnetization augmentation part 34.6202632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.3665 1.0902 1.0902 0.8273 free energy = -0.663093480112E+03 energy without entropy= -0.663093480112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3922007E-04 (-0.4335124E-04) number of electron 560.0000031 magnetization augmentation part 34.6202632 magnetization free energy = -0.663093519332E+03 energy without entropy= -0.663093519332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3869 2 -39.1407 3 -38.6671 4 -38.3258 5 -38.4978 6 -38.7159 7 -38.7775 8 -38.9649 9 -42.5704 10 -42.6272 11 -44.0995 12 -43.5018 13 -45.0214 14 -44.5741 15 -44.5075 16 -44.5233 17 -98.1877 18 -97.6989 19 -98.8633 20 -98.5750 21 -99.3961 22 -99.0437 23 -98.1019 24 -98.1426 25 -97.8476 26 -96.8760 27 -96.6423 28 -97.2085 29 -96.8294 30 -96.8287 31 -96.9423 32 -96.8833 33 -78.7441 34 -77.8371 35 -77.6764 36 -77.5740 37 -78.1852 38 -77.0352 39 -77.4539 40 -77.2387 41 -78.7195 42 -78.5751 43 -78.2895 44 -78.5144 45 -77.9274 46 -77.5093 47 -78.2680 48 -78.0553 49 -80.0847 50 -80.1235 51 -78.6639 52 -78.7848 53 -76.5078 54 -79.0765 55 -79.7166 56 -76.9192 57 -78.9625 58 -78.9974 59 -79.2896 60 -77.6599 61 -77.8827 62 -79.1534 63 -78.1888 64 -78.7327 65 -78.8786 66 -79.2631 67 -79.0266 68 -77.5046 69 -77.8714 70 -78.2461 71 -77.6703 72 -78.9056 73 -78.6749 74 -77.7021 75 -77.7307 76 -77.1207 77 -77.1967 78 -78.7771 79 -78.7115 80 -79.6295 81 -77.1798 82 -76.6272 83 -79.6290 84 -78.4533 85 -78.3076 86 -77.6796 87 -43.1524 88 -43.8216 89 -42.5256 90 -44.0201 91 -41.9454 92 -41.9303 93 -41.9429 94 -42.4115 95 -40.5490 96 -42.5798 97 -40.4270 98 -42.4077 99 -43.0477 100 -40.7847 101 -42.9105 102 -40.9963 103 -42.4684 104 -42.6160 105 -42.3048 106 -42.3912 107 -42.8406 108 -42.3825 109 -41.0611 110 -41.2691 111 -40.9390 112 -41.2772 113 -42.1958 114 -41.6766 115 -42.1721 116 -41.9631 117 -42.9668 118 -40.9464 119 -42.8930 120 -41.2889 121 -40.7892 122 -42.9680 123 -40.4174 124 -43.0242 125 -41.9715 126 -41.7487 127 -41.7630 128 -41.4653 129 -41.2704 130 -41.5894 E-fermi : -2.9560 XC(G=0): -4.2045 alpha+bet : -3.3226 Fermi energy: -2.9559829240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1132 2.00000 2 -31.8748 2.00000 3 -31.7046 2.00000 4 -31.5045 2.00000 5 -31.4396 2.00000 6 -31.4084 2.00000 7 -31.2214 2.00000 8 -31.0506 2.00000 9 -27.7583 2.00000 10 -27.3109 2.00000 11 -27.2606 2.00000 12 -26.8811 2.00000 13 -26.5924 2.00000 14 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0.682E-01 0.878E+02 -.321E+02 0.824E+00 -.746E+01 -.127E+01 0.113E-02 0.144E-02 0.243E-02 0.227E+02 0.251E+01 0.979E+02 -.273E+02 -.261E+01 -.104E+03 0.458E+01 0.218E-01 0.569E+01 -.180E-02 -.191E-02 0.945E-03 0.181E+02 0.653E+01 0.125E+03 -.216E+02 -.785E+01 -.131E+03 0.355E+01 0.137E+01 0.654E+01 0.215E-02 0.216E-02 0.487E-02 -.269E+02 0.489E+01 0.139E+02 0.306E+02 -.572E+01 -.201E+02 -.370E+01 0.836E+00 0.631E+01 -.197E-03 -.795E-03 -.221E-04 0.745E+02 0.206E+02 -.623E+02 -.820E+02 -.236E+02 0.616E+02 0.749E+01 0.292E+01 0.721E+00 0.136E-03 -.722E-03 0.830E-03 ----------------------------------------------------------------------------------------------- 0.358E+02 0.167E+02 -.173E+02 0.995E-12 -.711E-14 -.246E-11 -.357E+02 -.167E+02 0.171E+02 0.211E-01 -.401E-02 0.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14817 8.12102 3.80506 -0.011369 -0.009085 0.125823 5.05225 7.92631 6.19464 0.077379 -0.016048 0.018775 5.67032 13.20182 5.77390 0.094171 -0.012267 0.191407 5.53715 2.98835 6.14287 0.088404 -0.084653 0.164909 0.08055 0.03991 6.29598 -0.060559 0.016496 -0.008415 3.67024 -0.05299 3.64682 0.000947 -0.129259 -0.006217 2.86426 4.99572 3.78689 -0.130273 0.056088 0.049088 2.95578 11.21913 4.24472 -0.073473 -0.086985 0.121681 9.02274 12.05173 4.89371 -0.032194 0.032476 -0.066913 8.91190 3.98321 4.99436 0.031901 -0.021282 -0.022308 2.39687 12.58862 1.10940 0.093438 -0.103319 -0.102536 1.50806 3.41946 8.68779 -0.068926 -0.134944 -0.253077 0.55874 7.96734 0.81285 0.070702 -0.221210 0.056812 2.97774 8.10155 8.80346 -0.124782 0.265936 -0.154297 6.81339 3.95530 0.91314 -0.283044 -0.159371 0.134569 6.17059 12.35481 9.31156 0.000281 0.321037 0.039405 8.61160 13.31929 7.86818 0.217831 -0.022872 0.117313 8.48557 2.77182 8.04184 -0.047387 0.118722 -0.015503 3.81631 10.68382 8.12079 0.377883 0.071576 0.218889 3.73497 5.25356 7.99649 0.039094 0.083907 0.071395 -0.19708 5.42382 1.85882 -0.178083 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8.60235 -0.085071 0.106397 -0.049938 4.45833 9.38938 8.70170 0.064880 0.145436 -0.104814 4.14710 6.57608 8.66758 -0.250615 -0.292727 -0.206751 2.38509 10.54377 8.39360 -0.177278 -0.222962 0.027146 2.20729 5.17725 8.19572 0.353572 0.190340 -0.084974 8.80817 13.44099 6.37719 -0.160626 -0.126984 0.326826 8.63798 2.70247 6.53284 -0.034455 -0.015824 0.099279 4.18406 10.76817 6.70569 -0.020674 0.040662 -0.148239 4.03546 5.37380 6.55451 -0.065235 -0.048890 0.239639 1.03200 7.87817 8.90248 0.044723 -0.028410 -0.179545 2.47779 8.18850 0.53308 0.192955 -0.042356 0.388343 7.46013 10.89363 5.65462 0.064561 -0.059123 -0.037807 7.49803 5.28995 5.70970 -0.042304 -0.026193 0.098576 2.36238 14.22402 9.59820 0.246563 0.036803 -0.024971 2.12335 1.73968 9.57127 0.218950 -0.144644 -0.114344 6.87545 10.48899 9.56111 0.027687 0.265263 -0.124050 7.28229 6.18980 9.63738 -0.133700 -0.005259 -0.054125 0.80201 11.05094 6.04704 -0.004574 -0.031766 0.042775 0.79216 5.14702 5.83530 0.152604 0.061131 -0.027118 3.04682 7.92201 3.03854 0.048923 0.248400 -0.039825 4.32403 4.03075 1.43053 0.106420 -0.136645 -0.001233 4.13036 11.73046 1.62554 0.074536 0.215704 0.026107 8.69674 4.29622 1.20265 0.200422 0.023013 0.000549 8.87788 11.95121 1.42812 0.148814 -0.286439 0.040692 1.21239 5.55364 1.47728 0.013320 0.100605 -0.070479 1.48258 10.92294 1.62983 -0.315569 -0.047498 0.086345 8.74639 6.74294 1.34758 -0.030767 -0.248922 0.087893 9.12587 9.49506 1.28045 0.283441 0.590427 0.156034 3.87837 1.59482 1.42332 0.160650 0.099209 -0.058944 3.87705 14.05211 1.23707 0.134560 0.021072 0.100025 6.09523 2.50645 1.95268 0.056843 -0.035508 -0.082365 6.17251 13.14225 1.60563 -0.065299 0.039458 -0.078007 9.21261 5.36559 3.32120 0.004743 0.149183 -0.014833 9.44132 10.57100 3.41371 0.095843 0.178521 -0.325794 4.24254 2.72033 3.53610 0.089020 0.110378 0.106999 4.55703 13.31665 3.43758 -0.034940 -0.025784 0.171222 7.33539 0.32070 0.54474 -0.063059 0.104905 0.012598 5.90783 -0.51472 9.77720 0.023708 -0.204093 0.025990 0.81567 2.79657 4.16119 0.069265 0.056917 -0.001560 0.99028 13.21850 4.06152 0.208691 0.231962 0.007410 6.32889 5.83786 0.49496 -0.111270 -0.061535 0.040705 5.98959 9.64864 0.37915 0.062794 -0.006814 0.063834 1.28747 2.09424 0.29672 0.125041 0.022810 -0.026645 1.37712 14.19128 0.48080 -0.082482 -0.127038 0.228987 7.54472 2.80222 4.07246 0.059111 0.286347 0.098830 7.71682 13.11679 3.79498 -0.098731 -0.199338 -0.048640 5.39199 0.14929 6.88361 -0.021283 0.062854 0.027577 0.67766 7.85268 7.97443 -0.241377 -0.127107 0.141431 0.38641 8.42703 9.37375 -0.158188 0.056705 0.167285 2.85968 8.20714 1.50615 -0.345972 -0.081251 -0.375998 2.96763 7.48491 0.07265 0.127840 0.005875 -0.011035 6.77173 10.53887 5.01798 0.035148 0.061800 0.017485 6.84659 5.60316 5.01054 0.029533 0.062093 0.025445 7.71117 10.10048 6.20899 0.002056 0.073120 0.039732 7.70743 6.04513 6.30485 0.007083 -0.007971 0.026510 2.68777 14.00879 8.70161 0.001387 0.048134 0.111140 2.68943 1.49983 8.79021 0.060369 -0.305418 0.445571 1.39566 14.18938 9.47644 -0.200012 0.010222 -0.052672 1.32795 1.16434 9.44386 0.043529 0.043858 0.226646 7.66604 10.53399 8.97575 0.323716 -0.188947 -0.017923 7.69558 5.36359 9.32026 0.037613 -0.038811 0.014990 6.26780 9.79065 9.20433 -0.010784 0.104523 0.111655 6.34228 6.10037 9.39068 0.100654 -0.049430 0.086689 0.91153 10.07024 6.07601 0.012195 0.029080 -0.045857 0.86426 6.12615 5.74146 -0.047715 -0.019544 -0.011555 0.84699 11.33646 6.98816 -0.055864 -0.008302 -0.014070 1.23535 4.98293 6.70472 -0.014616 0.107342 -0.041281 2.47445 8.08432 3.83510 0.109840 -0.010618 -0.076077 3.91957 8.36005 3.25944 0.036174 -0.059511 -0.014901 6.71878 0.26415 1.29958 0.111876 0.071732 -0.093401 7.98684 -0.37680 0.72382 0.004353 -0.008009 0.004740 6.20653 -0.36408 8.86015 -0.029658 -0.031588 -0.108244 5.47417 0.32612 10.00705 -0.016897 -0.152818 0.106013 1.43938 2.52576 4.88526 0.015003 -0.024034 0.040561 1.58525 13.58991 4.80292 -0.153689 -0.142263 -0.180396 0.62938 1.97524 3.63876 0.032071 0.029296 0.007912 0.69444 14.05315 3.58892 0.000721 -0.147118 0.152097 5.69337 5.93330 1.24822 -0.153207 0.351979 0.023847 5.46228 10.30491 0.88306 0.018929 -0.038098 -0.046565 7.07609 6.44805 0.73544 -0.038952 -0.113789 -0.063909 6.90843 9.84557 0.64117 -0.102763 0.030493 -0.040389 0.80483 1.72536 1.05713 -0.055930 -0.095218 -0.041672 0.66732 14.46183 1.11022 -0.082925 0.187884 -0.127213 2.22952 2.00717 0.56303 -0.109897 -0.010674 -0.013060 2.07499 14.87128 0.63409 -0.220647 0.095034 -0.228195 7.63025 1.83757 4.26638 -0.066627 -0.154366 0.029860 7.59810 14.08736 3.95615 0.002245 0.163391 -0.020642 6.92543 2.79722 3.29127 0.036187 -0.051568 -0.105725 7.23964 12.94847 2.93592 0.129804 0.045582 -0.025364 5.86254 0.02057 6.01502 -0.042376 0.004396 0.133926 4.48929 -0.21381 6.76375 -0.022949 -0.043875 0.059916 ----------------------------------------------------------------------------------- total drift: 0.114239 -0.047514 0.010723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.5707130722 eV energy without entropy= -672.5707130722 energy(sigma->0) = -672.57071307 d Force = 0.1340157E+00[ 0.828E-01, 0.185E+00] d Energy = 0.1343001E+00-0.284E-03 d Force = 0.8946119E+02[ 0.894E+02, 0.895E+02] d Ewald = 0.8946261E+02-0.142E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.134300 1 .order -0.134016 -0.185192 -0.082840 (g-gl).g = 0.697E+00 g.g = 0.763E+00 gl.gl = 0.107E+01 g(Force) = 0.763E+00 g(Stress)= 0.000E+00 ortho = 0.283E-01 gamma = 0.64913 trial = 0.23696 opt step = 0.42875 (harmonic = 0.42875) maximal distance =0.04343054 next E = -672.603952 (d E = -0.16754) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1122620E-01 (-0.2427550E+01) number of electron 560.0000030 magnetization augmentation part 34.6189634 magnetization free energy = -0.663082253911E+03 energy without entropy= -0.663082253911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5581243E-01 (-0.6245079E-01) number of electron 560.0000030 magnetization augmentation part 34.6241901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0533 1.0533 free energy = -0.663138066339E+03 energy without entropy= -0.663138066339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4132504E-02 (-0.1368652E-02) number of electron 560.0000030 magnetization augmentation part 34.6193246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 1.0512 1.8337 free energy = -0.663133933835E+03 energy without entropy= -0.663133933835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1057074E-02 (-0.7774259E-03) number of electron 560.0000030 magnetization augmentation part 34.6177756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 2.1820 1.0023 1.0023 free energy = -0.663132876761E+03 energy without entropy= -0.663132876761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5739451E-04 (-0.1512926E-03) number of electron 560.0000030 magnetization augmentation part 34.6180326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.3819 1.0864 1.0864 0.8261 free energy = -0.663132934155E+03 energy without entropy= -0.663132934155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6565370E-04 (-0.2691951E-04) number of electron 560.0000030 magnetization augmentation part 34.6180326 magnetization free energy = -0.663132999809E+03 energy without entropy= -0.663132999809E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3872 2 -39.1302 3 -38.6771 4 -38.3431 5 -38.5344 6 -38.7426 7 -38.7997 8 -38.9661 9 -42.6279 10 -42.6280 11 -44.0617 12 -43.4753 13 -45.0280 14 -44.5780 15 -44.4941 16 -44.5070 17 -98.2116 18 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104017.47169103000.78786************ 355.61933 143.19700 409.17396 Hartree113098.66555112383.51433************ 189.64869 96.74153 347.75012 E(xc) -2504.98941 -2506.27136 -2503.51331 0.02006 1.47582 1.33348 Local ************************211920.47283 -538.52106 -176.72361 -747.24147 n-local -662.95791 -672.66252 -683.91333 4.86635 -6.80820 -5.63911 augment 153.69158 159.18590 158.14178 -0.42131 -3.47233 0.15936 Kinetic 10187.85500 10263.15365 10234.66964 -15.80936 -55.99802 -6.33384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.19660 -9.52444 -8.11606 0.11029 -0.43432 0.13864 ------------------------------------------------------------------------------------- Total 5.77509 -6.97939 -1.74241 -4.48700 -2.02214 -0.65886 in kB 2.60952 -3.15370 -0.78732 -2.02749 -0.91372 -0.29771 external pressure = -0.44 kB Pullay stress = 0.00 kB VOLUME and 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0.363E+01 0.139E+01 0.668E+01 0.177E-02 0.221E-02 0.456E-02 -.272E+02 0.501E+01 0.134E+02 0.308E+02 -.585E+01 -.195E+02 -.372E+01 0.852E+00 0.627E+01 -.213E-03 -.859E-03 0.170E-03 0.745E+02 0.213E+02 -.621E+02 -.822E+02 -.244E+02 0.614E+02 0.754E+01 0.302E+01 0.740E+00 0.205E-03 -.797E-03 0.830E-03 ----------------------------------------------------------------------------------------------- 0.346E+02 0.182E+02 -.160E+02 -.227E-12 -.977E-12 -.495E-11 -.345E+02 -.182E+02 0.159E+02 0.221E-01 -.633E-02 0.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14888 8.12104 3.79678 -0.015408 -0.012204 0.137507 5.06044 7.92528 6.19847 0.071296 -0.012151 0.016488 5.67078 13.19849 5.77213 0.090911 -0.021211 0.199177 5.53530 2.99346 6.14632 0.090164 -0.092742 0.165911 0.07890 0.04225 6.29379 -0.051906 0.025510 -0.009957 3.66864 -0.05544 3.64652 0.000158 -0.130565 -0.017478 2.86691 5.00247 3.78228 -0.139217 0.058483 0.058569 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1.71627 1.04779 -0.127353 -0.159793 0.098907 0.66379 14.46315 1.11203 -0.075712 0.204425 -0.134667 2.22983 2.00957 0.55933 -0.201415 -0.015750 -0.017361 2.06434 14.88649 0.62221 -0.268098 0.049115 -0.228248 7.63055 1.83316 4.27470 -0.078249 0.007346 -0.002873 7.59896 14.09245 3.95565 0.024247 -0.098929 -0.072643 6.92674 2.78898 3.29321 0.031967 -0.034601 -0.124730 7.24679 12.94878 2.93493 0.037323 0.007738 -0.201278 5.86218 0.02047 6.02183 -0.065012 0.010918 0.171244 4.49051 -0.21895 6.76792 -0.143267 -0.090771 0.045691 ----------------------------------------------------------------------------------- total drift: 0.083055 -0.041845 0.010963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.6037711787 eV energy without entropy= -672.6037711787 energy(sigma->0) = -672.60377118 d Force = 0.3297062E-01[-0.111E-02, 0.670E-01] d Energy = 0.3305811E-01-0.875E-04 d Force = 0.7231621E+02[ 0.723E+02, 0.724E+02] d Ewald = 0.7231699E+02-0.783E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6865914E-01 (-0.3702786E+01) number of electron 560.0000038 magnetization augmentation part 34.6451660 magnetization free energy = -0.663201593297E+03 energy without entropy= -0.663201593297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8490764E-01 (-0.9502920E-01) number of electron 560.0000038 magnetization augmentation part 34.6392939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 0.9730 free energy = -0.663286500937E+03 energy without entropy= -0.663286500937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4982679E-02 (-0.2158184E-02) number of electron 560.0000038 magnetization augmentation part 34.6386701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 1.0630 1.8212 free energy = -0.663281518258E+03 energy without entropy= -0.663281518258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1079557E-02 (-0.1344427E-02) number of electron 560.0000038 magnetization augmentation part 34.6421167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.0687 0.9866 0.9866 free energy = -0.663280438700E+03 energy without entropy= -0.663280438700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2793133E-04 (-0.2478563E-03) number of electron 560.0000038 magnetization augmentation part 34.6402336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.4744 1.0709 1.0709 0.7911 free energy = -0.663280410769E+03 energy without entropy= -0.663280410769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1026938E-03 (-0.5190057E-04) number of electron 560.0000038 magnetization augmentation part 34.6393864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.5063 0.9596 0.9596 1.0899 1.0899 free energy = -0.663280513462E+03 energy without entropy= -0.663280513462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4963679E-04 (-0.5920030E-05) number of electron 560.0000038 magnetization augmentation part 34.6393864 magnetization free energy = -0.663280563099E+03 energy without entropy= -0.663280563099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3797 2 -39.1155 3 -38.6777 4 -38.3338 5 -38.5525 6 -38.7514 7 -38.8003 8 -38.9534 9 -42.6496 10 -42.6300 11 -44.0516 12 -43.4417 13 -45.0663 14 -44.5498 15 -44.5023 16 -44.5553 17 -98.2085 18 -97.6807 19 -98.8594 20 -98.5089 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 103932.27148102951.00177************ 362.22475 161.52590 410.37176 Hartree113033.74106112318.96430************ 191.16863 103.90841 345.79444 E(xc) -2505.34855 -2506.54859 -2503.91779 0.03138 1.51008 1.34004 Local ************************211756.40273 -545.05322 -200.49209 -745.87933 n-local -664.52372 -672.34013 -684.39527 4.99640 -6.35596 -5.39260 augment 153.93850 159.28819 158.36948 -0.49251 -3.55782 0.21802 Kinetic 10192.03763 10262.17486 10237.77150 -17.02351 -58.13176 -6.16732 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.21203 -9.55615 -8.09780 0.10025 -0.43172 0.15695 ------------------------------------------------------------------------------------- Total 5.67298 -5.21819 0.15403 -4.04782 -2.02496 0.44196 in kB 2.56338 -2.35788 0.06960 -1.82904 -0.91500 0.19970 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and 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0.80006 1.70312 1.03780 -0.048189 -0.109065 0.011911 0.65850 14.46746 1.11243 -0.119438 0.228348 -0.086326 2.22754 2.01227 0.55461 -0.073594 -0.037153 0.037210 2.04787 14.90557 0.60479 -0.285965 0.017878 -0.215385 7.62987 1.82791 4.28474 -0.086594 0.214629 -0.032273 7.60032 14.09731 3.95407 0.036110 -0.284925 -0.105108 6.92876 2.77852 3.29392 0.089982 -0.001077 -0.044876 7.25597 12.94925 2.93106 0.003045 -0.010034 -0.257285 5.86087 0.02049 6.03236 -0.042306 0.008787 0.131717 4.49009 -0.22637 6.77358 -0.120312 -0.078823 0.049498 ----------------------------------------------------------------------------------- total drift: 0.077175 -0.073626 -0.014524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.7416658564 eV energy without entropy= -672.7416658564 energy(sigma->0) = -672.74166586 d Force = 0.1369594E+00[ 0.965E-01, 0.177E+00] d Energy = 0.1378947E+00-0.935E-03 d Force = 0.5153126E+02[ 0.515E+02, 0.516E+02] d Ewald = 0.5153139E+02-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.137895 1 .order -0.136959 -0.177400 -0.096519 (g-gl).g = 0.644E+00 g.g = 0.649E+00 gl.gl = 0.763E+00 g(Force) = 0.649E+00 g(Stress)= 0.000E+00 ortho =-0.576E-02 gamma = 0.84420 trial = 0.27532 opt step = 0.56304 (harmonic = 0.60387) maximal distance =0.05078910 next E = -672.793166 (d E = -0.18940) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2027276E-01 (-0.4049676E+01) number of electron 560.0000043 magnetization augmentation part 34.6679771 magnetization free energy = -0.663260240705E+03 energy without entropy= -0.663260240705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9266892E-01 (-0.1040133E+00) number of electron 560.0000044 magnetization augmentation part 34.6616506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.663352909620E+03 energy without entropy= -0.663352909620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5566135E-02 (-0.2385460E-02) number of electron 560.0000044 magnetization augmentation part 34.6606659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 1.0633 1.8212 free energy = -0.663347343486E+03 energy without entropy= -0.663347343486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1342914E-02 (-0.1530381E-02) number of electron 560.0000044 magnetization augmentation part 34.6641728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.0799 0.9753 0.9753 free energy = -0.663346000571E+03 energy without entropy= -0.663346000571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5807186E-04 (-0.2830301E-03) number of electron 560.0000044 magnetization augmentation part 34.6622048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.4943 1.0655 1.0655 0.7864 free energy = -0.663345942499E+03 energy without entropy= -0.663345942499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9095871E-04 (-0.6150017E-04) number of electron 560.0000044 magnetization augmentation part 34.6622048 magnetization free energy = -0.663346033458E+03 energy without entropy= -0.663346033458E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3711 2 -39.0994 3 -38.6749 4 -38.3200 5 -38.5661 6 -38.7561 7 -38.7973 8 -38.9381 9 -42.6672 10 -42.6304 11 -44.0426 12 -43.4013 13 -45.1072 14 -44.5145 15 -44.5108 16 -44.6065 17 -98.1993 18 -97.6576 19 -98.8491 20 -98.4463 21 -99.4130 22 -98.9413 23 -98.1526 24 -98.1264 25 -97.7864 26 -96.8990 27 -96.6531 28 -97.2842 29 -96.8912 30 -96.8476 31 -96.9374 32 -96.8767 33 -78.8470 34 -77.7256 35 -77.6903 36 -77.5228 37 -78.1225 38 -77.0243 39 -77.6042 40 -77.1449 41 -78.6953 42 -78.4871 43 -78.2000 44 -78.3740 45 -77.9910 46 -77.5174 47 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-0.139025 6.93087 2.76759 3.29465 0.151360 0.034248 0.039002 7.26555 12.94974 2.92701 -0.030592 -0.029244 -0.315256 5.85952 0.02051 6.04336 -0.017392 0.006068 0.090776 4.48966 -0.23414 6.77949 -0.089952 -0.062956 0.053994 ----------------------------------------------------------------------------------- total drift: -0.010954 0.034119 0.036867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.7973501609 eV energy without entropy= -672.7973501609 energy(sigma->0) = -672.79735016 d Force = 0.5422883E-01[ 0.759E-02, 0.101E+00] d Energy = 0.5568430E-01-0.146E-02 d Force = 0.5377793E+02[ 0.537E+02, 0.538E+02] d Ewald = 0.5377814E+02-0.206E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5914101E-01 (-0.4734509E+01) number of electron 560.0000025 magnetization augmentation part 34.6764649 magnetization free energy = -0.663405083511E+03 energy without entropy= -0.663405083511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1091498E+00 (-0.1227332E+00) number of electron 560.0000025 magnetization augmentation part 34.6753100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.663514233305E+03 energy without entropy= -0.663514233305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7219063E-02 (-0.2876340E-02) number of electron 560.0000025 magnetization augmentation part 34.6705356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.0737 1.7961 free energy = -0.663507014242E+03 energy without entropy= -0.663507014242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1919413E-02 (-0.1462968E-02) number of electron 560.0000025 magnetization augmentation part 34.6711276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 2.1870 1.0022 1.0022 free energy = -0.663505094829E+03 energy without entropy= -0.663505094829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1208825E-03 (-0.2843388E-03) number of electron 560.0000025 magnetization augmentation part 34.6702311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.4371 1.0761 1.0761 0.8109 free energy = -0.663505215711E+03 energy without entropy= -0.663505215711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1117908E-03 (-0.5653669E-04) number of electron 560.0000025 magnetization augmentation part 34.6700914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.5032 1.1229 1.1229 0.9966 0.9966 free energy = -0.663505327502E+03 energy without entropy= -0.663505327502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9525644E-04 (-0.6303140E-05) number of electron 560.0000025 magnetization augmentation part 34.6700914 magnetization free energy = -0.663505422759E+03 energy without entropy= -0.663505422759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3613 2 -39.1061 3 -38.7003 4 -38.3128 5 -38.5558 6 -38.7648 7 -38.8190 8 -38.9398 9 -42.6347 10 -42.6607 11 -44.0527 12 -43.3588 13 -45.1260 14 -44.4926 15 -44.5369 16 -44.6770 17 -98.1990 18 -97.6349 19 -98.8573 20 -98.3912 21 -99.4207 22 -98.9184 23 -98.1793 24 -98.1190 25 -97.7848 26 -96.9323 27 -96.6676 28 -97.3238 29 -96.8642 30 -96.8586 31 -96.9474 32 -96.8944 33 -78.8115 34 -77.6696 35 -77.7647 36 -77.5273 37 -78.2505 38 -76.9900 39 -77.4254 40 -77.1439 41 -78.6891 42 -78.4329 43 -78.1969 44 -78.3161 45 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0.00000 290 2.1352 0.00000 291 2.3169 0.00000 292 2.4225 0.00000 293 2.4588 0.00000 294 2.6161 0.00000 295 2.6646 0.00000 296 2.6931 0.00000 297 2.8010 0.00000 298 2.8186 0.00000 299 2.9054 0.00000 300 2.9649 0.00000 301 3.0295 0.00000 302 3.0364 0.00000 303 3.1105 0.00000 304 3.1663 0.00000 305 3.1994 0.00000 306 3.2456 0.00000 307 3.2522 0.00000 308 3.2992 0.00000 309 3.3218 0.00000 310 3.3877 0.00000 311 3.4100 0.00000 312 3.4511 0.00000 313 3.5100 0.00000 314 3.5225 0.00000 315 3.5774 0.00000 316 3.6150 0.00000 317 3.6605 0.00000 318 3.7066 0.00000 319 3.7293 0.00000 320 3.7640 0.00000 321 3.7981 0.00000 322 3.8269 0.00000 323 3.8431 0.00000 324 3.8623 0.00000 325 3.8805 0.00000 326 3.8961 0.00000 327 3.9365 0.00000 328 3.9954 0.00000 329 4.0101 0.00000 330 4.0335 0.00000 331 4.0913 0.00000 332 4.0941 0.00000 333 4.1076 0.00000 334 4.1962 0.00000 335 4.2360 0.00000 336 4.2554 0.00000 337 4.2632 0.00000 338 4.2690 0.00000 339 4.3035 0.00000 340 4.3566 0.00000 341 4.3759 0.00000 342 4.3809 0.00000 343 4.4169 0.00000 344 4.4349 0.00000 345 4.4516 0.00000 346 4.4924 0.00000 347 4.5157 0.00000 348 4.5548 0.00000 349 4.5809 0.00000 350 4.5996 0.00000 351 4.6342 0.00000 352 4.6407 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0902 2.00000 2 -31.8396 2.00000 3 -31.6796 2.00000 4 -31.5437 2.00000 5 -31.4871 2.00000 6 -31.4413 2.00000 7 -31.2783 2.00000 8 -31.0375 2.00000 9 -27.8080 2.00000 10 -27.3961 2.00000 11 -27.2303 2.00000 12 -26.8465 2.00000 13 -26.6901 2.00000 14 -26.6043 2.00000 15 -26.6002 2.00000 16 -26.0851 2.00000 17 -24.8511 2.00000 18 -24.5702 2.00000 19 -24.2934 2.00000 20 -24.2911 2.00000 21 -24.2633 2.00000 22 -23.8345 2.00000 23 -23.8227 2.00000 24 -23.7688 2.00000 25 -23.7361 2.00000 26 -23.6478 2.00000 27 -23.6108 2.00000 28 -23.4792 2.00000 29 -23.4490 2.00000 30 -23.4064 2.00000 31 -23.3634 2.00000 32 -23.3329 2.00000 33 -23.3138 2.00000 34 -23.2983 2.00000 35 -23.1717 2.00000 36 -23.1672 2.00000 37 -23.1015 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1.95633 -0.024489 -0.163104 0.047529 6.16556 13.12228 1.57267 0.010928 -0.094342 0.021200 9.19918 5.39462 3.32293 0.030132 0.012610 0.143355 9.42654 10.57511 3.40395 0.061639 0.026233 0.127349 4.22609 2.72984 3.53203 0.047797 -0.049652 -0.046021 4.56715 13.30949 3.43525 0.149036 -0.198722 -0.027491 7.38975 0.33859 0.51967 -0.001718 0.091347 -0.046703 5.85940 -0.57147 9.79590 0.060840 -0.152129 -0.058917 0.81686 2.81751 4.15252 0.047113 0.030782 -0.007681 1.02654 13.21637 4.04005 -0.122774 -0.251919 -0.130685 6.31516 5.84868 0.47738 -0.223553 -0.105378 0.090539 5.97415 9.63481 0.35250 -0.058279 -0.100180 -0.029320 1.28508 2.09266 0.28202 -0.168813 -0.022004 -0.019819 1.34731 14.22116 0.47145 -0.037997 -0.178298 0.114495 7.54770 2.79271 4.09037 -0.155864 -0.103057 -0.128849 7.73693 13.12477 3.78323 -0.143237 0.054724 -0.041890 5.37219 0.16863 6.90799 -0.177404 0.004851 0.102613 0.56586 7.80699 7.99665 -0.333441 -0.050421 0.193166 0.33868 8.45223 9.38889 -0.005181 -0.119148 -0.035327 2.87435 8.21973 1.48000 0.104877 -0.110317 0.287993 2.98478 7.44771 0.08095 0.159730 0.111945 0.101782 6.76459 10.55482 5.02203 -0.004159 -0.003662 -0.038841 6.84807 5.60749 5.02745 0.048455 0.026606 0.030711 7.70509 10.12300 6.21293 0.017129 0.017230 0.042802 7.71597 6.04157 6.31874 0.002029 -0.010335 0.039111 2.72066 14.03215 8.73395 0.024425 0.006358 -0.041958 2.72731 1.41979 8.87906 0.107246 -0.393163 0.384866 1.40453 14.19009 9.48369 0.142372 0.025268 -0.040565 1.35474 1.10468 9.52380 -0.019615 -0.051199 0.157161 7.66743 10.57656 8.97226 0.079369 -0.233009 0.128308 7.70745 5.33663 9.36133 0.011156 -0.015746 0.009058 6.26561 9.82186 9.23297 0.062540 0.155793 0.081241 6.35949 6.08125 9.42684 -0.086477 -0.086449 0.035747 0.91217 10.06361 6.07986 0.025209 0.025066 -0.033763 0.84256 6.14082 5.71441 -0.029924 0.029329 -0.028196 0.81863 11.33191 6.99203 -0.034793 -0.023154 0.030090 1.26352 5.03777 6.69745 0.034219 0.023103 0.041117 2.49859 8.09442 3.80214 0.004028 0.018487 0.141328 3.93994 8.39757 3.25201 0.127023 -0.040325 -0.017396 6.73785 0.31502 1.24437 0.096432 0.036156 -0.035253 7.99924 -0.39197 0.72053 -0.067894 0.040785 0.010925 6.17898 -0.41506 8.88417 -0.059877 -0.009861 -0.018714 5.48184 0.29247 10.04893 0.017005 -0.276732 0.081477 1.43250 2.54029 4.87949 0.015988 -0.006683 0.021170 1.59271 13.59176 4.77927 0.159838 0.038225 0.158603 0.61754 1.99981 3.62965 0.055083 0.040207 0.015333 0.70152 14.03428 3.57766 -0.073958 0.138440 -0.017123 5.68093 5.96527 1.23238 -0.035540 0.326464 -0.066918 5.42558 10.28578 0.83818 0.037332 -0.005268 0.001553 7.06642 6.45596 0.71016 -0.028908 -0.123011 -0.054309 6.88254 9.84289 0.63172 0.008084 0.086695 -0.001578 0.79372 1.67515 1.01581 0.081717 -0.010946 -0.137524 0.64497 14.48043 1.11267 -0.097863 0.213574 -0.078539 2.22382 2.01688 0.54639 0.031224 -0.057332 0.092233 2.00877 14.94454 0.56555 -0.212005 0.031421 -0.173506 7.62698 1.82381 4.30447 -0.065479 0.154271 0.002412 7.60393 14.09978 3.94859 0.000576 -0.080435 -0.066414 6.93536 2.75746 3.29599 0.159566 0.042076 0.068110 7.27442 12.94976 2.91799 0.134831 0.048411 0.016527 5.85791 0.02062 6.05557 0.031925 0.001263 0.005847 4.48779 -0.24273 6.78613 0.042476 0.005108 0.067663 ----------------------------------------------------------------------------------- total drift: -0.002533 0.011781 0.047942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.9502454720 eV energy without entropy= -672.9502454720 energy(sigma->0) = -672.95024547 d Force = 0.1515082E+00[ 0.806E-01, 0.222E+00] d Energy = 0.1528953E+00-0.139E-02 d Force = 0.7658825E+02[ 0.766E+02, 0.766E+02] d Ewald = 0.7658799E+02 0.257E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.152895 1 .order -0.151508 -0.222416 -0.080600 (g-gl).g = 0.548E+00 g.g = 0.646E+00 gl.gl = 0.649E+00 g(Force) = 0.646E+00 g(Stress)= 0.000E+00 ortho = 0.264E-01 gamma = 0.84470 trial = 0.33286 opt step = 0.50653 (harmonic = 0.52204) maximal distance =0.03755509 next E = -672.971469 (d E = -0.17412) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9819107E-03 (-0.1289914E+01) number of electron 560.0000008 magnetization augmentation part 34.6759162 magnetization free energy = -0.663504345592E+03 energy without entropy= -0.663504345592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2946484E-01 (-0.3325176E-01) number of electron 560.0000008 magnetization augmentation part 34.6750442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.663533810433E+03 energy without entropy= -0.663533810433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1992533E-02 (-0.7872021E-03) number of electron 560.0000008 magnetization augmentation part 34.6743125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 1.0707 1.8114 free energy = -0.663531817900E+03 energy without entropy= -0.663531817900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4931994E-03 (-0.4156779E-03) number of electron 560.0000008 magnetization augmentation part 34.6747809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.1969 1.0001 1.0001 free energy = -0.663531324701E+03 energy without entropy= -0.663531324701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6783575E-04 (-0.8275907E-04) number of electron 560.0000008 magnetization augmentation part 34.6747809 magnetization free energy = -0.663531392536E+03 energy without entropy= -0.663531392536E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3578 2 -39.1117 3 -38.7145 4 -38.3104 5 -38.5505 6 -38.7695 7 -38.8321 8 -38.9426 9 -42.6189 10 -42.6778 11 -44.0585 12 -43.3377 13 -45.1362 14 -44.4830 15 -44.5496 16 -44.7149 17 -98.1972 18 -97.6225 19 -98.8639 20 -98.3615 21 -99.4253 22 -98.9055 23 -98.1946 24 -98.1157 25 -97.7869 26 -96.9524 27 -96.6762 28 -97.3458 29 -96.8512 30 -96.8647 31 -96.9541 32 -96.9055 33 -78.7938 34 -77.6383 35 -77.8039 36 -77.5303 37 -78.3193 38 -76.9714 39 -77.3290 40 -77.1436 41 -78.6898 42 -78.4050 43 -78.1960 44 -78.2870 45 -77.9804 46 -77.4487 47 -78.3041 48 -77.8577 49 -79.9537 50 -80.1977 51 -78.7060 52 -78.8216 53 -76.6150 54 -79.0819 55 -79.7281 56 -76.9224 57 -78.9494 58 -78.9246 59 -79.2326 60 -77.7468 61 -77.9257 62 -79.1787 63 -77.9933 64 -78.7652 65 -78.8099 66 -79.2526 67 -79.0394 68 -77.6203 69 -77.8263 70 -78.3241 71 -77.6456 72 -78.9884 73 -78.4691 74 -77.7968 75 -77.6622 76 -77.1624 77 -77.4531 78 -78.8717 79 -78.7988 80 -79.5972 81 -77.2161 82 -76.6919 83 -79.6355 84 -78.4792 85 -78.3454 86 -77.7380 87 -43.0360 88 -43.6941 89 -42.8291 90 -44.0507 91 -42.0162 92 -41.9629 93 -41.9930 94 -42.4572 95 -40.7237 96 -42.5865 97 -40.4430 98 -42.4614 99 -42.9834 100 -40.7912 101 -42.9428 102 -41.0241 103 -42.4280 104 -42.6122 105 -42.3026 106 -42.2029 107 -42.9167 108 -42.3064 109 -41.0932 110 -41.3159 111 -41.1450 112 -41.4964 113 -42.3226 114 -41.9048 115 -42.2625 116 -42.1172 117 -42.9140 118 -41.0045 119 -42.8925 120 -41.3606 121 -40.7824 122 -42.9661 123 -40.5437 124 -43.0900 125 -41.9548 126 -41.7607 127 -41.7220 128 -41.4576 129 -41.3742 130 -41.5813 E-fermi : -3.0605 XC(G=0): -4.1952 alpha+bet : -3.3226 Fermi energy: -3.0605009317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0871 2.00000 2 -31.8451 2.00000 3 -31.6824 2.00000 4 -31.5565 2.00000 5 -31.4917 2.00000 6 -31.4554 2.00000 7 -31.2729 2.00000 8 -31.0352 2.00000 9 -27.8290 2.00000 10 -27.4036 2.00000 11 -27.2401 2.00000 12 -26.8506 2.00000 13 -26.7157 2.00000 14 -26.6053 2.00000 15 -26.6032 2.00000 16 -26.0948 2.00000 17 -24.8590 2.00000 18 -24.5733 2.00000 19 -24.2900 2.00000 20 -24.2835 2.00000 21 -24.2758 2.00000 22 -23.8483 2.00000 23 -23.7793 2.00000 24 -23.7601 2.00000 25 -23.7444 2.00000 26 -23.6357 2.00000 27 -23.6329 2.00000 28 -23.4946 2.00000 29 -23.4342 2.00000 30 -23.4210 2.00000 31 -23.3882 2.00000 32 -23.3244 2.00000 33 -23.2975 2.00000 34 -23.2945 2.00000 35 -23.2060 2.00000 36 -23.1805 2.00000 37 -23.1136 2.00000 38 -23.0225 2.00000 39 -22.9788 2.00000 40 -22.7727 2.00000 41 -22.7103 2.00000 42 -22.6525 2.00000 43 -22.6258 2.00000 44 -22.5875 2.00000 45 -22.5824 2.00000 46 -22.5759 2.00000 47 -22.5397 2.00000 48 -22.4246 2.00000 49 -22.4205 2.00000 50 -22.3346 2.00000 51 -22.2568 2.00000 52 -22.2448 2.00000 53 -22.1276 2.00000 54 -22.0792 2.00000 55 -21.9926 2.00000 56 -21.8969 2.00000 57 -21.8871 2.00000 58 -21.8481 2.00000 59 -21.7549 2.00000 60 -21.6088 2.00000 61 -21.3836 2.00000 62 -21.3387 2.00000 63 -17.3620 2.00000 64 -17.0573 2.00000 65 -16.7529 2.00000 66 -16.5964 2.00000 67 -16.5469 2.00000 68 -16.5368 2.00000 69 -16.4301 2.00000 70 -16.3034 2.00000 71 -15.6292 2.00000 72 -15.5702 2.00000 73 -15.5342 2.00000 74 -15.4097 2.00000 75 -15.3047 2.00000 76 -15.2998 2.00000 77 -15.2727 2.00000 78 -15.2279 2.00000 79 -15.1283 2.00000 80 -15.1084 2.00000 81 -15.0634 2.00000 82 -15.0306 2.00000 83 -15.0221 2.00000 84 -15.0076 2.00000 85 -14.9933 2.00000 86 -14.9866 2.00000 87 -14.9480 2.00000 88 -14.9378 2.00000 89 -14.8063 2.00000 90 -14.7608 2.00000 91 -14.7520 2.00000 92 -14.5773 2.00000 93 -14.5607 2.00000 94 -14.5235 2.00000 95 -13.5806 2.00000 96 -13.1821 2.00000 97 -13.0198 2.00000 98 -12.7749 2.00000 99 -12.5889 2.00000 100 -12.5321 2.00000 101 -12.4175 2.00000 102 -12.2546 2.00000 103 -12.2223 2.00000 104 -12.1286 2.00000 105 -11.9490 2.00000 106 -11.8027 2.00000 107 -11.6996 2.00000 108 -11.6147 2.00000 109 -11.4694 2.00000 110 -11.4048 2.00000 111 -11.3901 2.00000 112 -11.3554 2.00000 113 -11.3484 2.00000 114 -11.2532 2.00000 115 -11.0886 2.00000 116 -11.0633 2.00000 117 -11.0136 2.00000 118 -10.8917 2.00000 119 -10.8587 2.00000 120 -10.8232 2.00000 121 -10.7952 2.00000 122 -10.5542 2.00000 123 -10.4900 2.00000 124 -10.4067 2.00000 125 -10.3159 2.00000 126 -10.2062 2.00000 127 -10.1685 2.00000 128 -9.9844 2.00000 129 -9.9581 2.00000 130 -9.9347 2.00000 131 -9.8918 2.00000 132 -9.8635 2.00000 133 -9.8247 2.00000 134 -9.7997 2.00000 135 -9.7743 2.00000 136 -9.7459 2.00000 137 -9.6996 2.00000 138 -9.6295 2.00000 139 -9.5999 2.00000 140 -9.5042 2.00000 141 -9.4629 2.00000 142 -9.4589 2.00000 143 -9.4489 2.00000 144 -9.4184 2.00000 145 -9.3907 2.00000 146 -9.2564 2.00000 147 -9.1210 2.00000 148 -9.0842 2.00000 149 -9.0674 2.00000 150 -9.0481 2.00000 151 -9.0213 2.00000 152 -8.9661 2.00000 153 -8.9494 2.00000 154 -8.8079 2.00000 155 -8.7751 2.00000 156 -8.6093 2.00000 157 -8.5973 2.00000 158 -8.5707 2.00000 159 -8.4472 2.00000 160 -8.3524 2.00000 161 -8.2407 2.00000 162 -8.1972 2.00000 163 -8.1752 2.00000 164 -8.0772 2.00000 165 -7.9477 2.00000 166 -7.9453 2.00000 167 -7.6393 2.00000 168 -7.6232 2.00000 169 -7.5472 2.00000 170 -7.5012 2.00000 171 -7.4442 2.00000 172 -7.3616 2.00000 173 -7.3275 2.00000 174 -7.2836 2.00000 175 -7.2006 2.00000 176 -7.1659 2.00000 177 -7.1127 2.00000 178 -7.1108 2.00000 179 -7.0506 2.00000 180 -7.0363 2.00000 181 -7.0081 2.00000 182 -6.9690 2.00000 183 -6.9348 2.00000 184 -6.8850 2.00000 185 -6.8213 2.00000 186 -6.7832 2.00000 187 -6.7454 2.00000 188 -6.7272 2.00000 189 -6.6981 2.00000 190 -6.6569 2.00000 191 -6.5906 2.00000 192 -6.5702 2.00000 193 -6.4954 2.00000 194 -6.4781 2.00000 195 -6.4437 2.00000 196 -6.4097 2.00000 197 -6.3692 2.00000 198 -6.3648 2.00000 199 -6.3512 2.00000 200 -6.3278 2.00000 201 -6.3117 2.00000 202 -6.2751 2.00000 203 -6.2214 2.00000 204 -6.2148 2.00000 205 -6.1806 2.00000 206 -6.1713 2.00000 207 -6.1601 2.00000 208 -6.1060 2.00000 209 -6.0967 2.00000 210 -6.0608 2.00000 211 -5.9905 2.00000 212 -5.9837 2.00000 213 -5.9522 2.00000 214 -5.9207 2.00000 215 -5.7821 2.00000 216 -5.7328 2.00000 217 -5.7248 2.00000 218 -5.7187 2.00000 219 -5.6799 2.00000 220 -5.6653 2.00000 221 -5.6306 2.00000 222 -5.5914 2.00000 223 -5.5804 2.00000 224 -5.5408 2.00000 225 -5.4357 2.00000 226 -5.4171 2.00000 227 -5.3948 2.00000 228 -5.3794 2.00000 229 -5.3411 2.00000 230 -5.3361 2.00000 231 -5.3063 2.00000 232 -5.2815 2.00000 233 -5.2536 2.00000 234 -5.1977 2.00000 235 -5.0882 2.00000 236 -5.0641 2.00000 237 -4.9800 2.00000 238 -4.9587 2.00000 239 -4.9483 2.00000 240 -4.8923 2.00000 241 -4.8781 2.00000 242 -4.8546 2.00000 243 -4.8453 2.00000 244 -4.7917 2.00000 245 -4.7830 2.00000 246 -4.7684 2.00000 247 -4.7411 2.00000 248 -4.7112 2.00000 249 -4.7003 2.00000 250 -4.6742 2.00000 251 -4.6692 2.00000 252 -4.6354 2.00000 253 -4.6217 2.00000 254 -4.6012 2.00000 255 -4.5677 2.00000 256 -4.4861 2.00000 257 -4.4773 2.00000 258 -4.4586 2.00000 259 -4.4214 2.00000 260 -4.4053 2.00000 261 -4.3789 2.00000 262 -4.3217 2.00000 263 -4.3094 2.00000 264 -4.2847 2.00000 265 -4.2196 2.00000 266 -4.2044 2.00000 267 -4.1793 2.00000 268 -4.1215 2.00000 269 -4.0733 2.00000 270 -4.0700 2.00000 271 -4.0449 2.00000 272 -4.0242 2.00000 273 -3.8784 2.00000 274 -3.8580 2.00000 275 -3.7776 2.00000 276 -3.7565 2.00000 277 -3.5714 2.00000 278 -3.5574 2.00000 279 -3.4725 2.00000 280 -3.3970 2.00000 281 -0.1297 0.00000 282 0.2253 0.00000 283 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-.622E+02 -.792E+02 -.268E+02 0.615E+02 0.718E+01 0.329E+01 0.733E+00 0.240E-02 -.101E-02 0.246E-02 ----------------------------------------------------------------------------------------------- 0.379E+02 0.182E+02 -.183E+02 0.118E-11 -.274E-12 -.164E-11 -.381E+02 -.183E+02 0.184E+02 0.547E-01 0.381E-01 -.525E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15084 8.12125 3.77119 -0.013092 0.062322 0.152939 5.10081 7.91926 6.21603 0.040270 -0.069011 0.004773 5.67914 13.18286 5.77819 0.074562 0.015111 0.133091 5.53377 3.00876 6.17320 0.102433 -0.114163 0.156656 0.06781 0.05396 6.28385 -0.066183 -0.042786 0.045501 3.66207 -0.07574 3.64380 0.016949 -0.132186 -0.038688 2.86853 5.03616 3.76680 -0.107816 0.040525 0.064251 2.96152 11.20886 4.25131 -0.073712 -0.104363 0.140189 9.02815 12.05443 4.88981 0.023186 -0.050103 -0.155692 8.90887 3.98558 5.00845 0.048432 0.036368 0.015634 2.40299 12.64160 1.12183 -0.158560 -0.284999 -0.042655 1.53991 3.32503 8.59544 -0.119374 0.299037 0.155715 0.60280 7.91756 0.81315 -0.210218 -0.091100 0.213287 2.88413 8.15323 8.72248 0.114695 0.215782 -0.256284 6.74923 3.95207 0.93652 -0.025074 0.209315 0.104460 6.17322 12.42212 9.35198 -0.399165 0.080648 0.011038 8.61690 13.30669 7.86196 0.593974 1.199459 0.230921 8.49698 2.77616 8.04537 -0.302241 -0.145768 -0.133342 3.85428 10.66649 8.13063 -0.644278 -0.016754 0.362781 3.72847 5.27043 7.98646 -0.108133 -0.071371 0.015735 -0.23342 5.44328 1.86303 0.183519 0.180837 -0.332128 0.01263 10.80586 1.93476 -0.436763 0.561002 0.643596 4.54681 2.69094 2.08571 -0.074989 0.167784 -0.156934 4.77582 13.04129 1.98695 0.064261 0.353289 0.145762 1.82100 8.11252 5.84017 0.230845 0.008161 0.009607 8.07203 8.28163 7.05867 -0.037067 -0.013337 -0.193621 2.76226 14.26803 6.23293 0.087817 0.092460 -0.047917 2.41596 2.23806 6.69634 0.222878 -0.249906 -0.593364 6.85080 -0.12668 4.31893 0.003601 0.038176 0.045408 0.55466 -0.07486 2.88767 0.016814 0.034779 0.092014 5.76993 6.12356 3.51386 0.044336 -0.107307 -0.100654 5.51983 9.66351 3.72971 0.052643 0.023545 0.030324 4.39768 11.82593 8.90642 0.066773 0.057852 -0.019380 4.35005 4.14965 8.66505 0.050166 -0.082036 0.182918 8.99025 11.97461 8.33238 0.098678 -1.021918 0.356366 9.29408 3.99154 8.49909 0.098331 0.131688 0.041835 7.11569 13.47784 8.09593 -0.442885 -0.108539 0.094086 7.10474 2.90114 8.43543 0.034306 0.014004 -0.021862 9.32266 14.39492 8.54669 -0.265132 -0.351210 -0.251405 9.19116 1.58638 8.58479 0.158103 -0.218114 0.125061 4.48258 9.36512 8.67586 0.185750 0.080673 0.042221 4.07837 6.59145 8.65551 -0.130539 0.346599 -0.008668 2.40187 10.49621 8.39780 0.467356 -0.299140 -0.099287 2.21192 5.16081 8.12888 -0.277481 -0.083361 0.120039 8.81032 13.42925 6.38467 -0.100665 0.012062 -0.286687 8.63129 2.69982 6.53370 -0.072766 0.045966 -0.026004 4.20511 10.78154 6.71689 0.100398 0.160950 -0.247494 4.07322 5.36475 6.55998 0.076641 0.168696 -0.328375 0.95091 7.88147 8.90515 0.065734 -0.020967 0.029817 2.52268 8.17721 0.52572 -0.219061 -0.137774 -0.535665 7.44552 10.91581 5.65967 0.097148 -0.022329 -0.021654 7.48435 5.28318 5.73868 0.006905 0.021044 0.069534 2.37641 14.25861 9.61959 -0.089104 0.115989 0.198648 2.14091 1.68598 9.63844 0.429891 0.004893 -0.505882 6.87888 10.53275 9.57058 0.365707 0.490159 -0.256541 7.30290 6.17173 9.65759 -0.025111 0.082583 -0.028024 0.79498 11.04327 6.05205 -0.008185 -0.051076 0.013142 0.80191 5.16666 5.82846 -0.034362 0.104046 -0.210998 3.08534 7.94243 3.01830 0.044090 0.153616 -0.175115 4.33228 4.00800 1.41236 0.205498 -0.056765 -0.036009 4.12610 11.70142 1.64959 -0.034414 -0.102805 -0.114128 8.67970 4.31405 1.20307 -0.169161 -0.154485 -0.000961 8.86861 11.93291 1.43431 0.011343 0.020739 -0.245841 1.18020 5.59067 1.45592 -0.156706 0.169102 0.053498 1.48428 10.97313 1.68157 0.502489 0.148472 -0.193110 8.71342 6.75799 1.36060 -0.071231 0.023355 -0.078377 9.20214 9.51775 1.26419 0.141168 -0.621757 -0.295133 3.87442 1.58583 1.40442 0.055944 -0.062667 0.080917 3.87055 14.01293 1.24438 0.134768 0.165106 -0.041251 6.08630 2.47820 1.95685 0.063223 -0.189974 0.074112 6.16450 13.11921 1.56785 0.010417 -0.106742 0.065135 9.19771 5.39943 3.32192 0.034594 -0.056804 0.290656 9.42450 10.57611 3.40624 0.099323 0.010389 -0.094896 4.22411 2.73123 3.53145 0.059254 -0.081319 -0.043321 4.56924 13.30736 3.43479 0.154176 -0.199354 0.013234 7.39840 0.34116 0.51523 -0.114508 0.140683 0.015006 5.85298 -0.57940 9.79754 0.063396 -0.248643 -0.020328 0.81752 2.82058 4.15136 0.030897 0.036792 -0.019536 1.03071 13.21266 4.03580 -0.097305 -0.100777 -0.108161 6.31341 5.84983 0.47495 -0.342861 -0.139156 0.139811 5.97171 9.63250 0.34889 -0.045073 -0.115484 -0.034030 1.28414 2.09270 0.27932 -0.174570 -0.043411 0.019232 1.34393 14.22442 0.47111 -0.106669 -0.197500 0.130137 7.54742 2.78910 4.09278 -0.172575 0.038198 -0.187021 7.73962 13.12939 3.78439 -0.212639 -0.223922 -0.263140 5.36976 0.17185 6.91158 -0.274394 -0.023101 0.153998 0.54845 7.80016 8.00172 -0.355356 -0.041996 0.166434 0.33286 8.45417 9.39030 -0.088954 -0.046532 0.021840 2.87624 8.22057 1.47725 0.129569 -0.105692 0.318352 2.98877 7.44265 0.08236 0.140272 0.147706 0.117383 6.76322 10.55690 5.02210 0.025900 0.007739 -0.020945 6.84878 5.60831 5.03015 0.036998 0.028503 0.017529 7.70455 10.12558 6.21440 0.004628 0.069678 -0.001730 7.71724 6.04119 6.32105 -0.003909 -0.025024 0.029483 2.72491 14.03581 8.73961 0.049385 -0.016907 -0.122800 2.73751 1.40374 8.88878 -0.188464 -0.229341 0.751168 1.40755 14.19042 9.48464 0.030208 0.018884 -0.067455 1.35774 1.09565 9.53586 0.021552 -0.010453 0.168025 7.66975 10.58069 8.97182 0.000952 -0.235380 0.175342 7.70902 5.33328 9.36723 0.028772 -0.060072 -0.008265 6.26678 9.82864 9.23836 -0.013689 0.057371 0.023737 6.36098 6.07802 9.43203 -0.036667 -0.084447 0.047121 0.91254 10.06204 6.08015 0.017133 0.090282 -0.037583 0.83928 6.14355 5.71041 -0.025546 -0.016722 -0.020608 0.81436 11.33121 6.99290 -0.030409 -0.028061 0.014049 1.26697 5.04587 6.69554 0.076313 0.000800 0.116905 2.50266 8.09571 3.79757 -0.039847 0.033098 0.205096 3.94395 8.40254 3.25098 0.102779 -0.052511 -0.027330 6.74054 0.32231 1.23729 0.156853 0.034816 -0.103688 7.99991 -0.39312 0.72001 -0.023827 -0.011773 0.023022 6.17452 -0.42242 8.88790 -0.039002 0.013208 -0.073228 5.48334 0.28517 10.05513 -0.007210 -0.223445 0.096986 1.43163 2.54219 4.87886 0.019092 -0.005260 0.022270 1.59523 13.59269 4.77773 0.111673 -0.008757 0.089669 0.61629 2.00349 3.62852 0.057780 0.037577 0.013120 0.70160 14.03359 3.57566 -0.041767 0.050807 0.020174 5.67795 5.97256 1.23076 0.026862 0.297369 -0.135586 5.42102 10.28282 0.83178 0.022899 0.015451 0.016746 7.06392 6.45542 0.70605 0.040825 -0.073164 -0.038960 6.87871 9.84304 0.63032 0.014101 0.090741 -0.001999 0.79225 1.66773 1.00979 0.105230 0.012948 -0.167460 0.64080 14.48485 1.11258 -0.064470 0.193434 -0.100753 2.22313 2.01781 0.54467 0.015104 -0.055485 0.090535 1.99735 14.95447 0.55457 -0.166884 0.054889 -0.161882 7.62583 1.82453 4.30929 -0.050540 0.011286 0.038490 7.60507 14.09842 3.94658 -0.027987 0.138565 -0.027887 6.93770 2.75218 3.29669 0.164927 0.046359 0.083531 7.27905 12.94977 2.91328 0.215015 0.089532 0.181258 5.85707 0.02068 6.06194 0.059134 -0.000877 -0.037774 4.48681 -0.24722 6.78960 0.110953 0.042885 0.074145 ----------------------------------------------------------------------------------- total drift: -0.048743 -0.048387 0.115304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.9728233584 eV energy without entropy= -672.9728233584 energy(sigma->0) = -672.97282336 d Force = 0.2269163E-01[ 0.333E-02, 0.421E-01] d Energy = 0.2257789E-01 0.114E-03 d Force = 0.3993228E+02[ 0.399E+02, 0.399E+02] d Ewald = 0.3993225E+02 0.364E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6202440E-01 (-0.4816817E+01) number of electron 559.9999951 magnetization augmentation part 34.6652330 magnetization free energy = -0.663593349101E+03 energy without entropy= -0.663593349101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1069246E+00 (-0.1181863E+00) number of electron 559.9999951 magnetization augmentation part 34.6772587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9889 0.9889 free energy = -0.663700273694E+03 energy without entropy= -0.663700273694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6617623E-02 (-0.2525695E-02) number of electron 559.9999951 magnetization augmentation part 34.6671617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 1.0427 1.8934 free energy = -0.663693656071E+03 energy without entropy= -0.663693656071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1943710E-02 (-0.1601842E-02) number of electron 559.9999951 magnetization augmentation part 34.6620282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2080 0.9791 0.9791 free energy = -0.663691712362E+03 energy without entropy= -0.663691712362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6982926E-04 (-0.3105528E-03) number of electron 559.9999951 magnetization augmentation part 34.6632708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.4200 1.0555 1.0555 0.8200 free energy = -0.663691782191E+03 energy without entropy= -0.663691782191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8405877E-04 (-0.8659364E-04) number of electron 559.9999951 magnetization augmentation part 34.6632708 magnetization free energy = -0.663691866250E+03 energy without entropy= -0.663691866250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3481 2 -39.1086 3 -38.7261 4 -38.3176 5 -38.5815 6 -38.7749 7 -38.8552 8 -38.9317 9 -42.6184 10 -42.7068 11 -44.0149 12 -43.3142 13 -45.0830 14 -44.4711 15 -44.5410 16 -44.7231 17 -98.2301 18 -97.6440 19 -98.8840 20 -98.3486 21 -99.4332 22 -98.9067 23 -98.1993 24 -98.0831 25 -97.8009 26 -96.9817 27 -96.7126 28 -97.3667 29 -96.8510 30 -96.8743 31 -96.9525 32 -96.9104 33 -78.7550 34 -77.6319 35 -77.7064 36 -77.5199 37 -78.3605 38 -77.0226 39 -77.4586 40 -77.1669 41 -78.6787 42 -78.3608 43 -78.3420 44 -78.2801 45 -77.9973 46 -77.4644 47 -78.2751 48 -77.8470 49 -79.9351 50 -80.1345 51 -78.6992 52 -78.8413 53 -76.6868 54 -79.0988 55 -79.6963 56 -76.9390 57 -78.9460 58 -78.9243 59 -79.2509 60 -77.7434 61 -77.8444 62 -79.1733 63 -78.0291 64 -78.8386 65 -78.7803 66 -79.2197 67 -78.9713 68 -77.5985 69 -77.7972 70 -78.3469 71 -77.6093 72 -78.9734 73 -78.4944 74 -77.8024 75 -77.6858 76 -77.1680 77 -77.5499 78 -78.8855 79 -78.7886 80 -79.5748 81 -77.2026 82 -76.6962 83 -79.6256 84 -78.5088 85 -78.3657 86 -77.7640 87 -43.0235 88 -43.7284 89 -42.6819 90 -44.0351 91 -41.9912 92 -41.9860 93 -41.9710 94 -42.4803 95 -40.7642 96 -42.5675 97 -40.5728 98 -42.4098 99 -42.9864 100 -40.8062 101 -42.9191 102 -41.0131 103 -42.4260 104 -42.6305 105 -42.2870 106 -42.1587 107 -42.9252 108 -42.2879 109 -41.1014 110 -41.3191 111 -41.2463 112 -41.5970 113 -42.3329 114 -41.8109 115 -42.2840 116 -42.0488 117 -42.9134 118 -40.9842 119 -42.8590 120 -41.3307 121 -40.8133 122 -42.9472 123 -40.4994 124 -43.0842 125 -42.0405 126 -41.8379 127 -41.8161 128 -41.4719 129 -41.3631 130 -41.6214 E-fermi : -3.2020 XC(G=0): -4.1989 alpha+bet : -3.3226 Fermi energy: -3.2020206866 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0781 2.00000 2 -31.8422 2.00000 3 -31.6716 2.00000 4 -31.5784 2.00000 5 -31.4969 2.00000 6 -31.4670 2.00000 7 -31.3037 2.00000 8 -31.0425 2.00000 9 -27.8378 2.00000 10 -27.3521 2.00000 11 -27.2700 2.00000 12 -26.8272 2.00000 13 -26.6902 2.00000 14 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-.176E+01 0.891E+02 -.327E+02 0.974E+00 -.758E+01 -.130E+01 0.843E-03 0.207E-02 0.311E-02 0.217E+02 0.618E+01 0.994E+02 -.261E+02 -.646E+01 -.105E+03 0.446E+01 0.293E+00 0.582E+01 0.528E-03 -.148E-02 0.292E-02 0.178E+02 0.533E+01 0.127E+03 -.210E+02 -.669E+01 -.134E+03 0.330E+01 0.147E+01 0.657E+01 0.145E-02 0.343E-02 0.395E-02 -.288E+02 0.657E+01 0.115E+02 0.327E+02 -.758E+01 -.177E+02 -.392E+01 0.104E+01 0.626E+01 0.403E-03 -.900E-03 0.375E-02 0.718E+02 0.244E+02 -.621E+02 -.790E+02 -.278E+02 0.614E+02 0.717E+01 0.342E+01 0.757E+00 -.275E-03 -.131E-02 0.682E-02 ----------------------------------------------------------------------------------------------- 0.381E+02 0.223E+02 -.195E+02 0.327E-12 -.133E-11 0.654E-12 -.382E+02 -.223E+02 0.186E+02 0.230E-01 0.754E-01 0.886E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15102 8.12245 3.76801 -0.013443 0.060617 0.142181 5.11255 7.91632 6.22078 0.038485 -0.069777 0.000221 5.68314 13.17889 5.78324 0.072153 0.010469 0.116353 5.53564 3.01025 6.18399 0.094146 -0.118390 0.134572 0.06342 0.05654 6.28192 -0.060837 -0.036806 0.026895 3.66070 -0.08425 3.64231 0.027821 -0.116127 -0.063862 2.86624 5.04620 3.76427 -0.091623 0.013547 0.054624 2.96086 11.20390 4.25648 -0.060410 -0.103520 0.122532 9.02942 12.05408 4.88573 0.020508 -0.044261 -0.129880 8.90963 3.98715 5.01139 0.031673 0.039891 -0.008250 2.40098 12.64532 1.12298 -0.097358 -0.225438 -0.036505 1.54345 3.31042 8.57648 -0.111230 0.295732 0.297159 0.60827 7.90455 0.81832 -0.176883 -0.072777 0.175436 2.86642 8.17075 8.69845 0.116149 0.147626 -0.253252 6.73355 3.95427 0.94482 -0.009272 0.256992 0.110491 6.16547 12.44035 9.36092 -0.398483 0.001120 0.010520 8.61840 13.31381 7.86290 0.604484 -0.023838 0.127122 8.49646 2.77361 8.04648 -0.081066 -0.088563 -0.195912 3.85239 10.66031 8.13400 0.270812 0.297838 0.150278 3.72496 5.27291 7.98302 -0.037492 0.029173 0.020480 -0.23730 5.44708 1.86128 -0.274163 0.205941 -0.143267 0.01453 10.81226 1.93712 -0.300104 0.210014 0.474769 4.54928 2.68706 2.08545 -0.316254 0.112980 -0.303707 4.77703 13.03878 1.99013 0.045146 0.069625 -0.172467 1.84103 8.11503 5.83980 0.221815 0.015583 0.023595 8.08064 8.28677 7.04807 -0.027684 -0.038850 -0.182612 2.76577 14.27320 6.23137 0.063404 0.083244 -0.052043 2.40966 2.24806 6.69215 0.275270 -0.331191 -0.669198 6.84617 -0.12876 4.32460 -0.007389 0.041698 0.070581 0.55169 -0.07576 2.88788 0.012630 0.030662 0.103848 5.77970 6.11324 3.50513 0.031631 -0.100568 -0.073152 5.52358 9.65929 3.72802 0.054815 0.024394 0.043859 4.39557 11.82468 8.91604 -0.082748 -0.114256 -0.122136 4.34862 4.15566 8.66816 0.042470 -0.061863 0.175885 8.99798 11.96388 8.33498 -0.067705 -0.242021 0.095824 9.30175 3.98482 8.49754 0.024003 0.140898 0.037009 7.11821 13.47454 8.09849 -0.459642 -0.021129 0.074066 7.10827 2.90268 8.43900 -0.112101 0.000899 0.023023 9.32015 14.39127 8.54733 -0.060315 -0.005308 -0.090220 9.19288 1.58362 8.58244 0.126103 -0.253555 0.124443 4.49169 9.36334 8.67124 0.133725 0.043913 0.071901 4.05855 6.59952 8.65116 -0.101631 0.318625 -0.027400 2.41339 10.47856 8.39772 -0.122774 -0.319969 -0.009448 2.21060 5.15691 8.11710 -0.365672 -0.154165 0.102643 8.80873 13.42770 6.38058 -0.103782 0.087915 -0.094161 8.62788 2.70019 6.53302 -0.094701 0.018195 0.009511 4.21080 10.78790 6.71804 -0.007590 0.138853 -0.033075 4.08220 5.36636 6.55756 0.043229 0.151871 -0.252910 0.93178 7.88392 8.90644 0.239573 -0.119999 -0.035743 2.52683 8.17264 0.51365 -0.162504 -0.029626 -0.102341 7.44554 10.92216 5.65930 0.021957 -0.130953 -0.043653 7.48072 5.28186 5.74633 0.028280 0.012525 0.068844 2.37587 14.26797 9.62574 0.164778 0.126005 0.115190 2.14800 1.67964 9.65409 0.269970 -0.233127 -0.699415 6.88360 10.55071 9.56578 0.151872 0.428884 -0.100908 7.30834 6.16841 9.66109 -0.131602 0.067077 -0.061339 0.79284 11.04214 6.05284 0.030238 -0.088577 0.035612 0.80529 5.17181 5.82463 -0.030443 0.115343 -0.161335 3.09287 7.95133 3.01101 0.047415 0.150205 -0.147452 4.33731 4.00627 1.40488 0.270072 -0.194982 0.032253 4.12533 11.69407 1.65233 -0.009701 0.084647 -0.086588 8.67440 4.31637 1.20331 -0.159027 -0.118993 0.040371 8.86482 11.93176 1.42952 0.008269 0.009307 -0.204456 1.16859 5.60343 1.45165 0.165906 0.148517 -0.011419 1.48909 10.98672 1.69053 0.361843 0.122371 -0.160062 8.70416 6.76160 1.36122 -0.072319 -0.025280 -0.084290 9.22386 9.51480 1.25696 0.123384 -0.364802 -0.105118 3.87356 1.58085 1.39994 0.123586 0.081520 0.203380 3.87293 14.00857 1.24515 0.098267 0.214196 -0.009643 6.08341 2.46829 1.95888 0.165091 -0.173973 0.045041 6.16276 13.11215 1.56015 0.046299 -0.061387 0.127046 9.19560 5.40721 3.32437 0.090124 -0.093063 0.130312 9.42232 10.57805 3.40894 0.073278 0.027180 -0.193452 4.22141 2.73253 3.52978 0.053968 -0.074429 -0.059710 4.57526 13.30061 3.43416 0.123656 -0.072979 0.199602 7.41224 0.34783 0.50751 -0.080339 0.115603 0.026259 5.84242 -0.59726 9.80017 0.079318 -0.303615 0.031253 0.81915 2.82662 4.14899 0.017038 0.038611 -0.019951 1.03676 13.20453 4.02660 0.010361 0.239026 0.065159 6.30524 5.84984 0.47265 -0.252174 -0.072427 0.083287 5.96669 9.62668 0.34193 0.052774 -0.097595 0.023708 1.27989 2.09215 0.27476 0.039394 -0.018679 -0.028155 1.33630 14.22736 0.47241 -0.125137 -0.135067 0.133609 7.54440 2.78318 4.09437 -0.016591 0.282636 -0.038289 7.74133 13.13439 3.78259 -0.155140 -0.460574 -0.304445 5.36139 0.17727 6.92027 -0.133834 -0.039301 0.057026 0.51205 7.78730 8.01322 -0.362383 -0.035952 0.137166 0.32114 8.45696 9.39314 -0.200909 0.059762 0.123401 2.88154 8.22052 1.47700 -0.000887 -0.090505 0.025200 2.99797 7.43575 0.08660 0.191834 0.033405 0.008986 6.76114 10.56073 5.02191 0.088986 0.031825 0.030102 6.85059 5.61020 5.03525 0.023026 0.025352 0.000110 7.70364 10.13121 6.21700 -0.008322 0.140598 -0.051476 7.71946 6.04015 6.32561 -0.005991 -0.022349 0.034161 2.73323 14.04214 8.74793 0.019284 0.001549 -0.035710 2.75302 1.37161 8.91721 -0.295973 -0.120211 0.867682 1.41342 14.19128 9.48537 -0.183813 0.000264 -0.083733 1.36343 1.07933 9.55992 0.244113 0.183294 0.191511 7.67392 10.58464 8.97361 0.144819 -0.165050 0.045803 7.71225 5.32640 9.37768 0.029842 -0.054476 -0.009309 6.26868 9.84163 9.24837 0.013517 0.088660 0.017748 6.36312 6.07099 9.44201 0.055694 -0.074029 0.069864 0.91345 10.06055 6.08011 0.006872 0.126482 -0.038552 0.83303 6.14819 5.70293 -0.022875 -0.020306 -0.023262 0.80626 11.32954 6.99467 -0.074445 -0.021491 0.007592 1.27425 5.06039 6.69383 0.053578 -0.013501 0.074812 2.50937 8.09851 3.79239 -0.010885 0.032139 0.161403 3.95264 8.41069 3.24873 0.072726 -0.062880 -0.047199 6.74765 0.33587 1.22307 0.133176 0.042483 -0.093383 8.00076 -0.39536 0.71941 -0.026587 -0.000581 0.006887 6.16597 -0.43542 8.89352 -0.018901 0.028895 -0.139607 5.48594 0.26880 10.06765 -0.028382 -0.192424 0.116482 1.43036 2.54552 4.87805 0.024542 -0.000186 0.018963 1.60138 13.59422 4.77628 -0.048151 -0.152173 -0.128586 0.61489 2.01063 3.62670 0.057221 0.026741 0.001067 0.70112 14.03311 3.57238 0.025297 -0.121969 0.088996 5.67299 5.98999 1.22589 -0.006425 0.259409 -0.098506 5.41317 10.27775 0.82056 -0.000241 0.023994 0.019717 7.06003 6.45338 0.69812 0.035307 -0.084857 -0.053739 6.87206 9.84465 0.62779 -0.036139 0.061775 -0.033047 0.79117 1.65461 0.99654 0.031542 -0.031067 -0.073246 0.63237 14.49560 1.11094 -0.040859 0.149099 -0.103226 2.22212 2.01867 0.54292 -0.134827 -0.042270 0.043539 1.97443 14.97306 0.53254 -0.142214 0.001904 -0.154043 7.62304 1.82599 4.31849 -0.035254 -0.197271 0.082181 7.60671 14.09801 3.94259 -0.062733 0.347915 0.008307 6.94432 2.74339 3.29917 0.030044 0.039460 -0.070813 7.29050 12.95109 2.90750 0.187205 0.096826 0.181990 5.85643 0.02078 6.07280 0.008428 0.021345 0.046249 4.48669 -0.25463 6.79690 0.034127 0.020202 0.060972 ----------------------------------------------------------------------------------- total drift: -0.066040 0.025538 0.055873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.1305303046 eV energy without entropy= -673.1305303046 energy(sigma->0) = -673.13053030 d Force = 0.1580948E+00[ 0.112E+00, 0.204E+00] d Energy = 0.1577069E+00 0.388E-03 d Force = 0.9570518E+02[ 0.959E+02, 0.956E+02] d Ewald = 0.9570526E+02-0.855E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.157707 1 .order -0.158095 -0.204126 -0.112064 (g-gl).g = 0.661E+00 g.g = 0.652E+00 gl.gl = 0.646E+00 g(Force) = 0.652E+00 g(Stress)= 0.000E+00 ortho = 0.192E-01 gamma = 1.02407 trial = 0.30388 opt step = 0.67379 (harmonic = 0.67379) maximal distance =0.06303731 next E = -673.199124 (d E = -0.22630) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7404270E-01 (-0.7142936E+01) number of electron 559.9999968 magnetization augmentation part 34.6512372 magnetization free energy = -0.663617739494E+03 energy without entropy= -0.663617739494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1594469E+00 (-0.1763633E+00) number of electron 559.9999968 magnetization augmentation part 34.6677411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 0.9918 free energy = -0.663777186356E+03 energy without entropy= -0.663777186356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9983291E-02 (-0.3801868E-02) number of electron 559.9999968 magnetization augmentation part 34.6538488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 1.0411 1.8528 free energy = -0.663767203064E+03 energy without entropy= -0.663767203064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3028264E-02 (-0.2288888E-02) number of electron 559.9999968 magnetization augmentation part 34.6468031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 2.2362 0.9658 0.9658 free energy = -0.663764174800E+03 energy without entropy= -0.663764174800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1179733E-03 (-0.4435566E-03) number of electron 559.9999968 magnetization augmentation part 34.6484301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 2.4181 1.0494 1.0494 0.8543 free energy = -0.663764292773E+03 energy without entropy= -0.663764292773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9988168E-04 (-0.1157240E-03) number of electron 559.9999968 magnetization augmentation part 34.6490319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.5060 1.0353 1.0353 1.0598 1.0598 free energy = -0.663764392655E+03 energy without entropy= -0.663764392655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1173196E-03 (-0.1257488E-04) number of electron 559.9999968 magnetization augmentation part 34.6494340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.7156 1.7243 1.1356 0.8613 1.0000 1.0000 free energy = -0.663764509975E+03 energy without entropy= -0.663764509975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2072443E-03 (-0.1303036E-04) number of electron 559.9999968 magnetization augmentation part 34.6496407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.7581 1.7404 1.2941 0.9546 0.9546 0.9900 0.9900 free energy = -0.663764717219E+03 energy without entropy= -0.663764717219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1339420E-03 (-0.6341643E-05) number of electron 559.9999968 magnetization augmentation part 34.6495812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.7764 1.9252 1.2085 1.2085 1.0345 1.0345 0.8823 0.7330 free energy = -0.663764851161E+03 energy without entropy= -0.663764851161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1292257E-03 (-0.2649123E-05) number of electron 559.9999968 magnetization augmentation part 34.6495851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.7212 2.1862 1.4735 1.4735 0.9841 0.9841 0.9506 0.9506 0.7454 free energy = -0.663764980387E+03 energy without entropy= -0.663764980387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1358408E-03 (-0.2101025E-05) number of electron 559.9999968 magnetization augmentation part 34.6496037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 3.5227 2.5599 1.7722 1.0323 1.0323 1.1910 1.1910 0.9964 0.8895 0.6761 free energy = -0.663765116228E+03 energy without entropy= -0.663765116228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1067091E-03 (-0.2199522E-05) number of electron 559.9999968 magnetization augmentation part 34.6495775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 4.4523 2.6896 1.7604 1.3024 1.3024 1.0090 1.0090 1.0496 0.9090 0.9090 0.6296 free energy = -0.663765222937E+03 energy without entropy= -0.663765222937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.4824690E-04 (-0.1279327E-05) number of electron 559.9999968 magnetization augmentation part 34.6495775 magnetization free energy = -0.663765271184E+03 energy without entropy= -0.663765271184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3312 2 -39.1008 3 -38.7451 4 -38.3362 5 -38.6392 6 -38.7845 7 -38.8862 8 -38.9136 9 -42.6228 10 -42.7481 11 -43.9493 12 -43.2991 13 -44.9958 14 -44.4524 15 -44.5222 16 -44.7441 17 -98.2838 18 -97.6871 19 -98.9129 20 -98.3325 21 -99.4355 22 -98.8926 23 -98.2051 24 -98.0379 25 -97.8205 26 -97.0167 27 -96.7709 28 -97.4084 29 -96.8594 30 -96.8919 31 -96.9486 32 -96.9111 33 -78.7154 34 -77.6335 35 -77.5927 36 -77.5289 37 -78.4360 38 -77.1065 39 -77.6414 40 -77.2125 41 -78.6574 42 -78.3070 43 -78.5317 44 -78.2724 45 -78.0309 46 -77.4966 47 -78.2448 48 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2.00000 238 -4.9688 2.00000 239 -4.9521 2.00000 240 -4.9401 2.00000 241 -4.8899 2.00000 242 -4.8752 2.00000 243 -4.8550 2.00000 244 -4.8447 2.00000 245 -4.8383 2.00000 246 -4.8173 2.00000 247 -4.7939 2.00000 248 -4.7741 2.00000 249 -4.7023 2.00000 250 -4.6874 2.00000 251 -4.6632 2.00000 252 -4.6506 2.00000 253 -4.6133 2.00000 254 -4.6118 2.00000 255 -4.5698 2.00000 256 -4.5583 2.00000 257 -4.5441 2.00000 258 -4.4735 2.00000 259 -4.4464 2.00000 260 -4.4401 2.00000 261 -4.3992 2.00000 262 -4.3507 2.00000 263 -4.3370 2.00000 264 -4.3284 2.00000 265 -4.2781 2.00000 266 -4.2537 2.00000 267 -4.2044 2.00000 268 -4.1620 2.00000 269 -4.1179 2.00000 270 -4.0981 2.00000 271 -4.0566 2.00000 272 -4.0349 2.00000 273 -3.9219 2.00000 274 -3.8632 2.00000 275 -3.8106 2.00000 276 -3.7721 2.00000 277 -3.6625 2.00000 278 -3.6134 2.00000 279 -3.5865 2.00000 280 -3.4887 2.00000 281 0.1296 0.00000 282 0.2919 0.00000 283 0.7949 0.00000 284 0.8960 0.00000 285 1.2249 0.00000 286 1.3870 0.00000 287 1.6563 0.00000 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----------------------------------------------------------------------------------------------- 0.383E+02 0.271E+02 -.197E+02 0.298E-12 0.153E-12 -.326E-11 -.382E+02 -.270E+02 0.197E+02 0.410E-02 -.711E-02 -.382E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15124 8.12392 3.76414 -0.013899 0.064515 0.124725 5.12684 7.91273 6.22656 0.030374 -0.068820 -0.004118 5.68802 13.17406 5.78940 0.060987 0.014680 0.085644 5.53791 3.01207 6.19714 0.075649 -0.113015 0.105903 0.05806 0.05968 6.27956 -0.040976 -0.037512 0.008050 3.65904 -0.09460 3.64050 0.027536 -0.087720 -0.088199 2.86345 5.05841 3.76118 -0.057693 -0.009897 0.045284 2.96007 11.19785 4.26277 -0.040768 -0.104788 0.098163 9.03097 12.05365 4.88077 0.020607 -0.041213 -0.104049 8.91056 3.98908 5.01497 0.008231 0.051341 -0.042214 2.39854 12.64986 1.12438 -0.025563 -0.158505 -0.035185 1.54776 3.29265 8.55341 -0.104189 0.321010 0.483660 0.61492 7.88871 0.82461 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8.42060 3.24600 0.033589 -0.074944 -0.073249 6.75630 0.35238 1.20576 0.107520 0.052336 -0.086326 8.00179 -0.39808 0.71869 -0.042985 0.028214 -0.017842 6.15555 -0.45124 8.90035 0.003640 0.048489 -0.223153 5.48910 0.24889 10.08290 -0.047188 -0.167050 0.138036 1.42881 2.54958 4.87706 0.029235 0.007291 0.011452 1.60886 13.59609 4.77452 -0.226322 -0.319618 -0.378445 0.61318 2.01933 3.62448 0.055387 0.012970 -0.014978 0.70055 14.03252 3.56838 0.105632 -0.323722 0.162958 5.66695 6.01120 1.21995 -0.038141 0.216692 -0.067006 5.40361 10.27158 0.80690 -0.029318 0.033201 0.021933 7.05529 6.45090 0.68847 0.024217 -0.099579 -0.072686 6.86397 9.84661 0.62472 -0.098188 0.026139 -0.072721 0.78985 1.63864 0.98042 -0.051295 -0.079559 0.030191 0.62211 14.50868 1.10894 -0.008755 0.091659 -0.108863 2.22089 2.01972 0.54079 -0.310533 -0.026951 -0.012227 1.94654 14.99569 0.50571 -0.144851 -0.110211 -0.146286 7.61965 1.82777 4.32969 -0.018151 -0.453361 0.139930 7.60870 14.09751 3.93772 -0.108058 0.613756 0.051846 6.95237 2.73269 3.30219 -0.137366 0.029357 -0.272764 7.30444 12.95270 2.90047 0.154030 0.106848 0.185261 5.85566 0.02090 6.08602 -0.052601 0.051757 0.141258 4.48654 -0.26364 6.80579 -0.050576 -0.003299 0.044303 ----------------------------------------------------------------------------------- total drift: 0.043110 0.001980 -0.019532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.1997618565 eV energy without entropy= -673.1997618565 energy(sigma->0) = -673.19976186 d Force = 0.6906203E-01[ 0.171E-02, 0.136E+00] d Energy = 0.6923155E-01-0.170E-03 d Force = 0.1169060E+03[ 0.117E+03, 0.117E+03] d Ewald = 0.1169066E+03-0.594E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8452084E-01 (-0.2501293E+01) number of electron 560.0000006 magnetization augmentation part 34.6367543 magnetization free energy = -0.663849743777E+03 energy without entropy= -0.663849743777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5460191E-01 (-0.6067714E-01) number of electron 560.0000006 magnetization augmentation part 34.6476447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 0.9193 free energy = -0.663904345688E+03 energy without entropy= -0.663904345688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2867840E-02 (-0.1236395E-02) number of electron 560.0000006 magnetization augmentation part 34.6401939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0791 1.7571 free energy = -0.663901477848E+03 energy without entropy= -0.663901477848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8928991E-03 (-0.8654943E-03) number of electron 560.0000006 magnetization augmentation part 34.6358017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.0563 1.0053 1.0053 free energy = -0.663900584949E+03 energy without entropy= -0.663900584949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2083529E-04 (-0.1621957E-03) number of electron 560.0000006 magnetization augmentation part 34.6371411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.4370 1.0866 1.0866 0.8083 free energy = -0.663900564114E+03 energy without entropy= -0.663900564114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6082765E-04 (-0.4400177E-04) number of electron 560.0000006 magnetization augmentation part 34.6371411 magnetization free energy = -0.663900624941E+03 energy without entropy= -0.663900624941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3384 2 -39.1024 3 -38.7417 4 -38.3277 5 -38.6432 6 -38.7739 7 -38.8905 8 -38.9130 9 -42.6471 10 -42.7597 11 -43.9270 12 -43.2881 13 -44.9628 14 -44.4127 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 103449.79937102506.01018************ 394.00771 213.19508 359.50171 Hartree112558.53301111825.33251************ 219.99495 125.14528 323.18347 E(xc) -2505.24504 -2506.10257 -2504.07763 0.07860 1.60219 1.38301 Local ************************210749.42202 -603.82131 -269.31099 -677.00789 n-local -665.02625 -673.71226 -683.36724 4.90621 -5.19321 -6.30913 augment 154.69791 158.11218 159.02926 -0.52109 -3.75540 0.55252 Kinetic 10200.33871 10246.57249 10244.85498 -17.66778 -63.36805 -2.24613 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.43474 -9.94243 -7.99252 0.15278 -0.37425 0.26735 ------------------------------------------------------------------------------------- Total 7.77055 -8.30732 -2.74422 -2.86995 -2.05934 -0.67510 in kB 3.51119 -3.75373 -1.24000 -1.29681 -0.93053 -0.30505 external pressure = -0.49 kB 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0.62242 -0.069900 0.021758 -0.074368 0.78873 1.62868 0.97109 -0.050306 -0.062510 0.016575 0.61599 14.51702 1.10704 -0.030448 0.070119 -0.071847 2.21811 2.02016 0.53945 -0.262467 -0.029247 -0.006844 1.92911 15.00833 0.48890 -0.146968 -0.182358 -0.137729 7.61752 1.82583 4.33723 -0.026043 -0.336353 0.111658 7.60916 14.10127 3.93518 -0.087541 0.403093 0.023743 6.95622 2.72656 3.30218 -0.174784 0.034796 -0.310260 7.31369 12.95436 2.89754 0.063871 0.061122 0.035671 5.85485 0.02131 6.09477 -0.073943 0.060547 0.170415 4.48612 -0.26899 6.81133 -0.083836 -0.010565 0.035896 ----------------------------------------------------------------------------------- total drift: 0.010908 0.056667 -0.023954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.3333665348 eV energy without entropy= -673.3333665348 energy(sigma->0) = -673.33336653 d Force = 0.1329940E+00[ 0.117E+00, 0.149E+00] d Energy = 0.1336047E+00-0.611E-03 d Force = 0.6378213E+02[ 0.640E+02, 0.636E+02] d Ewald = 0.6378211E+02 0.257E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.133605 1 .order -0.132994 -0.149066 -0.116922 (g-gl).g = 0.104E+01 g.g = 0.108E+01 gl.gl = 0.652E+00 g(Force) = 0.108E+01 g(Stress)= 0.000E+00 ortho = 0.463E-02 gamma = 1.59683 trial = 0.13686 opt step = 0.49035 (harmonic = 0.63470) maximal distance =0.09729695 next E = -673.494875 (d E = -0.29511) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1500857E+00 (-0.1666730E+02) number of electron 560.0000004 magnetization augmentation part 34.6086980 magnetization free energy = -0.663750478451E+03 energy without entropy= -0.663750478451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3790361E+00 (-0.4219588E+00) number of electron 560.0000004 magnetization augmentation part 34.6445832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 0.8871 free energy = -0.664129514559E+03 energy without entropy= -0.664129514559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1936948E-01 (-0.8788243E-02) number of electron 560.0000004 magnetization augmentation part 34.6137679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 1.0748 1.7052 free energy = -0.664110145075E+03 energy without entropy= -0.664110145075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6187497E-02 (-0.6014440E-02) number of electron 560.0000004 magnetization augmentation part 34.5966126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.0818 0.9909 0.9909 free energy = -0.664103957578E+03 energy without entropy= -0.664103957578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9504299E-04 (-0.1137379E-02) number of electron 560.0000004 magnetization augmentation part 34.6006250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 2.4867 1.0593 1.0593 0.8184 free energy = -0.664103862535E+03 energy without entropy= -0.664103862535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3635727E-03 (-0.2762215E-03) number of electron 560.0000004 magnetization augmentation part 34.6011221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.5402 0.9921 0.9921 1.0856 1.0856 free energy = -0.664104226108E+03 energy without entropy= -0.664104226108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1417927E-03 (-0.3482091E-04) number of electron 560.0000004 magnetization augmentation part 34.6022629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.6257 1.7387 1.0360 1.0360 1.0538 0.7868 free energy = -0.664104367900E+03 energy without entropy= -0.664104367900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2724588E-03 (-0.2054103E-04) number of electron 560.0000004 magnetization augmentation part 34.6023419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 2.7483 1.8238 1.0023 1.0023 1.1304 1.0052 0.9145 free energy = -0.664104640359E+03 energy without entropy= -0.664104640359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1873453E-03 (-0.7309187E-05) number of electron 560.0000004 magnetization augmentation part 34.6022486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.7513 2.0366 1.2160 1.2160 1.0210 1.0210 0.8758 0.8758 free energy = -0.664104827704E+03 energy without entropy= -0.664104827704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1852888E-03 (-0.4284573E-05) number of electron 560.0000004 magnetization augmentation part 34.6023636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.6986 2.3870 1.4115 1.4115 0.9814 0.9814 0.8595 0.8999 0.8999 free energy = -0.664105012993E+03 energy without entropy= -0.664105012993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1710304E-03 (-0.2284331E-05) number of electron 560.0000004 magnetization augmentation part 34.6023646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 3.4197 2.6077 1.5283 1.5283 1.0507 1.0507 1.0140 1.0140 0.8530 0.8530 free energy = -0.664105184024E+03 energy without entropy= -0.664105184024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1694755E-03 (-0.3194792E-05) number of electron 560.0000004 magnetization augmentation part 34.6023050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 3.9791 2.6256 1.8576 1.3166 1.3166 1.0240 1.0240 0.9906 0.8872 0.8872 0.7328 free energy = -0.664105353499E+03 energy without entropy= -0.664105353499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5897787E-04 (-0.1701344E-05) number of electron 560.0000004 magnetization augmentation part 34.6023050 magnetization free energy = -0.664105412477E+03 energy without entropy= -0.664105412477E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3600 2 -39.1057 3 -38.7358 4 -38.3039 5 -38.6580 6 -38.7406 7 -38.8996 8 -38.9101 9 -42.7173 10 -42.7887 11 -43.8593 12 -43.2575 13 -44.8527 14 -44.2857 15 -44.4339 16 -44.7933 17 -98.3713 18 -97.7254 19 -98.9767 20 -98.3175 21 -99.4611 22 -98.9207 23 -98.1717 24 -97.9546 25 -97.8374 26 -97.1206 27 -96.7968 28 -97.3827 29 -96.8815 30 -96.8739 31 -96.9531 32 -96.9347 33 -78.9343 34 -77.6364 35 -77.7841 36 -77.5231 37 -78.3524 38 -77.1339 39 -77.7226 40 -77.2125 41 -78.6139 42 -78.2332 43 -78.4639 44 -78.2266 45 -78.1222 46 -77.5946 47 -78.3469 48 -77.8011 49 -79.7627 50 -79.8532 51 -78.7630 52 -78.9086 53 -76.9598 54 -79.1923 55 -79.6755 56 -77.0139 57 -79.0132 58 -78.8958 59 -79.2595 60 -77.8235 61 -77.6525 62 -79.1887 63 -78.1011 64 -78.8892 65 -78.6190 66 -79.2179 67 -78.7562 68 -77.6142 69 -77.7192 70 -78.2282 71 -77.4795 72 -78.9581 73 -78.7194 74 -77.7131 75 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3.2546 0.00000 309 3.2859 0.00000 310 3.3133 0.00000 311 3.3881 0.00000 312 3.4121 0.00000 313 3.4799 0.00000 314 3.5100 0.00000 315 3.5191 0.00000 316 3.5762 0.00000 317 3.6220 0.00000 318 3.6623 0.00000 319 3.7094 0.00000 320 3.7238 0.00000 321 3.7322 0.00000 322 3.7611 0.00000 323 3.7946 0.00000 324 3.8278 0.00000 325 3.8547 0.00000 326 3.8936 0.00000 327 3.9225 0.00000 328 3.9425 0.00000 329 3.9749 0.00000 330 4.0174 0.00000 331 4.0574 0.00000 332 4.0806 0.00000 333 4.1288 0.00000 334 4.1528 0.00000 335 4.1900 0.00000 336 4.2082 0.00000 337 4.2157 0.00000 338 4.2486 0.00000 339 4.2697 0.00000 340 4.3109 0.00000 341 4.3310 0.00000 342 4.3479 0.00000 343 4.3669 0.00000 344 4.3950 0.00000 345 4.4106 0.00000 346 4.4495 0.00000 347 4.4829 0.00000 348 4.5036 0.00000 349 4.5570 0.00000 350 4.5860 0.00000 351 4.6072 0.00000 352 4.6255 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0924 2.00000 2 -31.8404 2.00000 3 -31.6495 2.00000 4 -31.6198 2.00000 5 -31.4787 2.00000 6 -31.4613 2.00000 7 -31.3804 2.00000 8 -31.0300 2.00000 9 -27.8095 2.00000 10 -27.3611 2.00000 11 -27.1839 2.00000 12 -26.6515 2.00000 13 -26.6365 2.00000 14 -26.5552 2.00000 15 -26.4174 2.00000 16 -26.1579 2.00000 17 -24.4630 2.00000 18 -24.3567 2.00000 19 -24.2348 2.00000 20 -24.2199 2.00000 21 -24.1860 2.00000 22 -23.8857 2.00000 23 -23.8328 2.00000 24 -23.7138 2.00000 25 -23.6981 2.00000 26 -23.6932 2.00000 27 -23.5677 2.00000 28 -23.5094 2.00000 29 -23.4893 2.00000 30 -23.4732 2.00000 31 -23.3796 2.00000 32 -23.3354 2.00000 33 -23.3278 2.00000 34 -23.2771 2.00000 35 -23.2243 2.00000 36 -23.1721 2.00000 37 -23.1138 2.00000 38 -23.0058 2.00000 39 -22.9186 2.00000 40 -22.8135 2.00000 41 -22.6311 2.00000 42 -22.5942 2.00000 43 -22.5762 2.00000 44 -22.5439 2.00000 45 -22.5365 2.00000 46 -22.5350 2.00000 47 -22.4401 2.00000 48 -22.4322 2.00000 49 -22.3744 2.00000 50 -22.3562 2.00000 51 -22.3423 2.00000 52 -22.2369 2.00000 53 -22.2044 2.00000 54 -22.1101 2.00000 55 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----------------------------------------------------------------------------------- total drift: 0.107612 -0.056130 -0.112662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.5304650491 eV energy without entropy= -673.5304650491 energy(sigma->0) = -673.53046505 d Force = 0.1948766E+00[ 0.878E-01, 0.302E+00] d Energy = 0.1970985E+00-0.222E-02 d Force = 0.1663011E+03[ 0.167E+03, 0.165E+03] d Ewald = 0.1663030E+03-0.191E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3592885E-01 (-0.2802404E+01) number of electron 560.0000032 magnetization augmentation part 34.5849438 magnetization free energy = -0.664069424652E+03 energy without entropy= -0.664069424652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6110454E-01 (-0.6819087E-01) number of electron 560.0000032 magnetization augmentation part 34.5966946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 0.9183 free energy = -0.664130529195E+03 energy without entropy= -0.664130529195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3175170E-02 (-0.1397427E-02) number of electron 560.0000032 magnetization augmentation part 34.5887579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.0758 1.7475 free energy = -0.664127354025E+03 energy without entropy= -0.664127354025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1002949E-02 (-0.9749099E-03) number of electron 560.0000032 magnetization augmentation part 34.5835118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.0694 0.9776 0.9776 free energy = -0.664126351075E+03 energy without entropy= -0.664126351075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2278719E-04 (-0.1763436E-03) number of electron 560.0000032 magnetization augmentation part 34.5849807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 2.4465 1.0638 1.0638 0.8182 free energy = -0.664126328288E+03 energy without entropy= -0.664126328288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6364954E-04 (-0.4908153E-04) number of electron 560.0000032 magnetization augmentation part 34.5849807 magnetization free energy = -0.664126391938E+03 energy without entropy= -0.664126391938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3673 2 -39.1064 3 -38.7319 4 -38.2964 5 -38.6627 6 -38.7305 7 -38.9053 8 -38.9108 9 -42.7430 10 -42.8013 11 -43.8375 12 -43.2469 13 -44.8157 14 -44.2345 15 -44.4098 16 -44.8020 17 -98.3928 18 -97.7359 19 -98.9936 20 -98.3171 21 -99.4716 22 -98.9340 23 -98.1644 24 -97.9340 25 -97.8447 26 -97.1485 27 -96.8019 28 -97.3792 29 -96.8892 30 -96.8685 31 -96.9549 32 -96.9423 33 -78.9944 34 -77.6377 35 -77.8381 36 -77.5184 37 -78.3177 38 -77.1395 39 -77.7395 40 -77.2130 41 -78.6016 42 -78.2127 43 -78.4378 44 -78.2191 45 -78.1438 46 -77.6235 47 -78.3759 48 -77.8007 49 -79.7172 50 -79.8070 51 -78.7833 52 -78.9203 53 -76.9941 54 -79.1980 55 -79.6757 56 -77.0257 57 -79.0298 58 -78.8852 59 -79.2595 60 -77.8491 61 -77.6365 62 -79.1993 63 -78.1195 64 -78.8797 65 -78.5942 66 -79.2390 67 -78.7185 68 -77.6316 69 -77.7070 70 -78.1858 71 -77.4612 72 -78.9622 73 -78.7840 74 -77.6844 75 -77.5348 76 -77.1523 77 -77.9914 78 -78.8605 79 -78.8391 80 -79.5152 81 -77.1560 82 -76.7520 83 -79.5659 84 -78.4918 85 -78.4382 86 -77.8401 87 -42.7357 88 -43.4324 89 -42.1880 90 -43.6941 91 -42.0766 92 -42.0570 93 -42.1130 94 -42.5849 95 -41.0103 96 -42.9934 97 -40.7702 98 -42.4882 99 -43.0029 100 -40.8130 101 -42.8336 102 -41.1149 103 -42.5902 104 -42.7349 105 -42.3293 106 -41.8524 107 -42.8441 108 -42.1983 109 -41.1454 110 -41.2519 111 -41.5744 112 -41.9348 113 -42.2693 114 -41.7852 115 -42.2992 116 -42.0554 117 -42.9630 118 -40.8693 119 -42.7440 120 -41.2755 121 -40.8361 122 -42.9111 123 -40.5593 124 -42.9337 125 -41.9716 126 -41.6896 127 -41.8886 128 -41.7725 129 -41.3452 130 -41.7216 E-fermi : -3.2192 XC(G=0): -4.2011 alpha+bet : -3.3226 Fermi energy: -3.2191802722 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1002 2.00000 2 -31.8414 2.00000 3 -31.6500 2.00000 4 -31.6248 2.00000 5 -31.4752 2.00000 6 -31.4513 2.00000 7 -31.3852 2.00000 8 -31.0229 2.00000 9 -27.8028 2.00000 10 -27.3723 2.00000 11 -27.1640 2.00000 12 -26.6145 2.00000 13 -26.6105 2.00000 14 -26.5529 2.00000 15 -26.3875 2.00000 16 -26.1520 2.00000 17 -24.4083 2.00000 18 -24.2864 2.00000 19 -24.2336 2.00000 20 -24.2089 2.00000 21 -24.1611 2.00000 22 -23.8904 2.00000 23 -23.8643 2.00000 24 -23.7184 2.00000 25 -23.7064 2.00000 26 -23.6733 2.00000 27 -23.5592 2.00000 28 -23.5163 2.00000 29 -23.5136 2.00000 30 -23.4819 2.00000 31 -23.4069 2.00000 32 -23.3518 2.00000 33 -23.3232 2.00000 34 -23.2710 2.00000 35 -23.2573 2.00000 36 -23.1961 2.00000 37 -23.1225 2.00000 38 -22.9812 2.00000 39 -22.8543 2.00000 40 -22.7746 2.00000 41 -22.6387 2.00000 42 -22.5972 2.00000 43 -22.5591 2.00000 44 -22.5510 2.00000 45 -22.5230 2.00000 46 -22.5122 2.00000 47 -22.4529 2.00000 48 -22.4180 2.00000 49 -22.3607 2.00000 50 -22.3452 2.00000 51 -22.3399 2.00000 52 -22.2221 2.00000 53 -22.1543 2.00000 54 -22.0989 2.00000 55 -21.9958 2.00000 56 -21.9342 2.00000 57 -21.8545 2.00000 58 -21.7953 2.00000 59 -21.7715 2.00000 60 -21.6752 2.00000 61 -21.6732 2.00000 62 -21.4381 2.00000 63 -17.4200 2.00000 64 -17.1395 2.00000 65 -16.7818 2.00000 66 -16.7546 2.00000 67 -16.6079 2.00000 68 -16.5651 2.00000 69 -16.4330 2.00000 70 -16.4151 2.00000 71 -15.6430 2.00000 72 -15.5842 2.00000 73 -15.5502 2.00000 74 -15.4124 2.00000 75 -15.3038 2.00000 76 -15.2962 2.00000 77 -15.2480 2.00000 78 -15.1902 2.00000 79 -15.1668 2.00000 80 -15.1282 2.00000 81 -15.1103 2.00000 82 -15.0930 2.00000 83 -15.0214 2.00000 84 -15.0200 2.00000 85 -14.9864 2.00000 86 -14.9691 2.00000 87 -14.9385 2.00000 88 -14.9190 2.00000 89 -14.9104 2.00000 90 -14.8682 2.00000 91 -14.8611 2.00000 92 -14.5682 2.00000 93 -14.5504 2.00000 94 -14.5144 2.00000 95 -13.5931 2.00000 96 -13.2446 2.00000 97 -13.1333 2.00000 98 -12.7191 2.00000 99 -12.6015 2.00000 100 -12.3527 2.00000 101 -12.1876 2.00000 102 -12.1345 2.00000 103 -11.9789 2.00000 104 -11.9103 2.00000 105 -11.8552 2.00000 106 -11.8027 2.00000 107 -11.5604 2.00000 108 -11.5366 2.00000 109 -11.5163 2.00000 110 -11.4753 2.00000 111 -11.4204 2.00000 112 -11.3781 2.00000 113 -11.3179 2.00000 114 -11.2757 2.00000 115 -11.1601 2.00000 116 -11.0005 2.00000 117 -10.9844 2.00000 118 -10.9047 2.00000 119 -10.8865 2.00000 120 -10.8451 2.00000 121 -10.7808 2.00000 122 -10.5883 2.00000 123 -10.5558 2.00000 124 -10.4513 2.00000 125 -10.3978 2.00000 126 -10.3230 2.00000 127 -10.2054 2.00000 128 -10.1483 2.00000 129 -10.0745 2.00000 130 -9.9479 2.00000 131 -9.9121 2.00000 132 -9.8779 2.00000 133 -9.8020 2.00000 134 -9.7601 2.00000 135 -9.6980 2.00000 136 -9.6506 2.00000 137 -9.6270 2.00000 138 -9.6040 2.00000 139 -9.5768 2.00000 140 -9.4902 2.00000 141 -9.4887 2.00000 142 -9.4599 2.00000 143 -9.3948 2.00000 144 -9.3783 2.00000 145 -9.2993 2.00000 146 -9.2479 2.00000 147 -9.1454 2.00000 148 -9.1125 2.00000 149 -9.1022 2.00000 150 -9.0654 2.00000 151 -9.0361 2.00000 152 -9.0235 2.00000 153 -8.9633 2.00000 154 -8.8969 2.00000 155 -8.8469 2.00000 156 -8.6699 2.00000 157 -8.5795 2.00000 158 -8.5583 2.00000 159 -8.4584 2.00000 160 -8.3818 2.00000 161 -8.3364 2.00000 162 -8.2222 2.00000 163 -8.1392 2.00000 164 -8.1115 2.00000 165 -8.0222 2.00000 166 -7.9327 2.00000 167 -7.5870 2.00000 168 -7.5471 2.00000 169 -7.4732 2.00000 170 -7.4087 2.00000 171 -7.3507 2.00000 172 -7.3419 2.00000 173 -7.2835 2.00000 174 -7.2489 2.00000 175 -7.2067 2.00000 176 -7.1851 2.00000 177 -7.1220 2.00000 178 -7.1097 2.00000 179 -7.0265 2.00000 180 -6.9908 2.00000 181 -6.9525 2.00000 182 -6.9329 2.00000 183 -6.8765 2.00000 184 -6.8587 2.00000 185 -6.8185 2.00000 186 -6.7408 2.00000 187 -6.7102 2.00000 188 -6.6831 2.00000 189 -6.6682 2.00000 190 -6.6335 2.00000 191 -6.6122 2.00000 192 -6.5815 2.00000 193 -6.5304 2.00000 194 -6.5065 2.00000 195 -6.4416 2.00000 196 -6.4202 2.00000 197 -6.3929 2.00000 198 -6.3636 2.00000 199 -6.3350 2.00000 200 -6.3242 2.00000 201 -6.2886 2.00000 202 -6.2496 2.00000 203 -6.2397 2.00000 204 -6.2284 2.00000 205 -6.2159 2.00000 206 -6.1540 2.00000 207 -6.1305 2.00000 208 -6.1044 2.00000 209 -6.0915 2.00000 210 -6.0292 2.00000 211 -6.0069 2.00000 212 -5.9894 2.00000 213 -5.9781 2.00000 214 -5.8722 2.00000 215 -5.8591 2.00000 216 -5.8269 2.00000 217 -5.7932 2.00000 218 -5.7519 2.00000 219 -5.7310 2.00000 220 -5.6748 2.00000 221 -5.6645 2.00000 222 -5.6373 2.00000 223 -5.6105 2.00000 224 -5.5880 2.00000 225 -5.5672 2.00000 226 -5.4833 2.00000 227 -5.4710 2.00000 228 -5.4290 2.00000 229 -5.3959 2.00000 230 -5.3828 2.00000 231 -5.3564 2.00000 232 -5.3258 2.00000 233 -5.2857 2.00000 234 -5.1630 2.00000 235 -5.1420 2.00000 236 -5.0808 2.00000 237 -5.0575 2.00000 238 -5.0001 2.00000 239 -4.9897 2.00000 240 -4.9580 2.00000 241 -4.9458 2.00000 242 -4.9143 2.00000 243 -4.9044 2.00000 244 -4.8642 2.00000 245 -4.8590 2.00000 246 -4.8493 2.00000 247 -4.8236 2.00000 248 -4.8016 2.00000 249 -4.7358 2.00000 250 -4.7218 2.00000 251 -4.6984 2.00000 252 -4.6507 2.00000 253 -4.6350 2.00000 254 -4.6249 2.00000 255 -4.6130 2.00000 256 -4.5952 2.00000 257 -4.5559 2.00000 258 -4.5181 2.00000 259 -4.4839 2.00000 260 -4.4562 2.00000 261 -4.4352 2.00000 262 -4.4298 2.00000 263 -4.4083 2.00000 264 -4.3359 2.00000 265 -4.2713 2.00000 266 -4.2515 2.00000 267 -4.2387 2.00000 268 -4.1605 2.00000 269 -4.1516 2.00000 270 -4.0619 2.00000 271 -3.9875 2.00000 272 -3.9609 2.00000 273 -3.9501 2.00000 274 -3.8762 2.00000 275 -3.8066 2.00000 276 -3.7600 2.00000 277 -3.7466 2.00000 278 -3.7034 2.00000 279 -3.6876 2.00000 280 -3.5399 2.00000 281 0.0403 0.00000 282 0.1718 0.00000 283 0.9102 0.00000 284 1.0222 0.00000 285 1.1417 0.00000 286 1.4131 0.00000 287 1.5447 0.00000 288 1.9066 0.00000 289 2.0813 0.00000 290 2.2111 0.00000 291 2.2665 0.00000 292 2.3344 0.00000 293 2.5474 0.00000 294 2.6381 0.00000 295 2.6976 0.00000 296 2.7397 0.00000 297 2.7973 0.00000 298 2.8571 0.00000 299 2.8830 0.00000 300 2.9298 0.00000 301 2.9952 0.00000 302 3.0084 0.00000 303 3.0965 0.00000 304 3.1306 0.00000 305 3.1538 0.00000 306 3.2250 0.00000 307 3.2359 0.00000 308 3.2549 0.00000 309 3.2791 0.00000 310 3.2983 0.00000 311 3.3884 0.00000 312 3.4110 0.00000 313 3.4755 0.00000 314 3.4950 0.00000 315 3.5126 0.00000 316 3.5684 0.00000 317 3.6143 0.00000 318 3.6483 0.00000 319 3.6976 0.00000 320 3.7044 0.00000 321 3.7251 0.00000 322 3.7577 0.00000 323 3.7851 0.00000 324 3.8212 0.00000 325 3.8514 0.00000 326 3.8934 0.00000 327 3.9156 0.00000 328 3.9282 0.00000 329 3.9637 0.00000 330 4.0005 0.00000 331 4.0531 0.00000 332 4.0754 0.00000 333 4.1285 0.00000 334 4.1356 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2.89260 -0.014875 0.046503 0.133935 5.82463 6.06333 3.46422 -0.007396 -0.070312 0.042332 5.54244 9.64087 3.72227 0.075589 0.043533 0.105935 4.37758 11.80970 8.95259 -0.104468 0.202370 0.049940 4.34295 4.18308 8.68673 -0.146686 0.419362 -0.095160 9.02567 11.93346 8.34141 -0.078913 0.724197 -0.370968 9.33542 3.95867 8.49143 -0.286101 0.061950 -0.019318 7.11581 13.46138 8.11188 0.417380 -0.121345 -0.122794 7.11559 2.90958 8.45843 0.120324 -0.091382 -0.002572 9.31548 14.38916 8.55458 0.200290 -0.028374 -0.105755 9.20374 1.56121 8.57554 -0.126211 0.038126 -0.122837 4.53567 9.35555 8.65288 0.295104 0.192830 0.046724 3.96591 6.64406 8.62974 0.029768 -0.133159 -0.232919 2.43934 10.38693 8.40055 0.157063 0.086955 -0.122677 2.19020 5.13160 8.06561 -0.079793 -0.258604 0.003510 8.79822 13.42638 6.36646 0.067160 -0.012472 0.535200 8.60874 2.70123 6.53148 -0.095674 -0.092617 -0.049903 4.23168 10.82064 6.73037 -0.070615 0.236259 0.063370 4.12314 5.37751 6.54145 -0.196883 0.065958 0.384188 0.85848 7.88769 8.90687 -0.269571 0.193790 0.062295 2.54226 8.15417 0.47099 0.330051 -0.241322 0.749025 7.44426 10.94296 5.65567 0.005078 -0.072732 -0.088792 7.46577 5.27614 5.78204 0.038292 0.032568 -0.039262 2.38748 14.31530 9.65488 -0.113138 0.029959 -0.183510 2.18419 1.63491 9.69685 -0.740459 0.180012 -0.006270 6.90150 10.64331 9.54630 -0.338679 -0.031233 0.076630 7.32604 6.15462 9.67465 0.128809 -0.184351 -0.134568 0.78558 11.03313 6.05838 0.005746 0.214063 0.024821 0.82017 5.19925 5.80391 0.055230 -0.024675 0.211693 3.12904 7.99651 2.97483 -0.176650 0.107671 0.220882 4.37080 3.98781 1.37465 0.208974 -0.080585 -0.012710 4.12260 11.66991 1.66390 -0.005177 0.397010 -0.150999 8.64697 4.32370 1.20683 -0.119228 0.060973 0.184576 8.84727 11.92628 1.40267 0.152184 -0.404999 0.174461 1.13253 5.66548 1.42911 -0.123726 0.061236 0.094529 1.51514 11.05184 1.72779 -0.761088 -0.142019 0.242052 8.65972 6.77535 1.36181 -0.362908 0.008583 -0.110906 9.32675 9.50018 1.22771 -0.086271 0.717330 0.741752 3.87556 1.56630 1.39004 -0.235134 -0.082611 0.006550 3.88541 13.99673 1.24930 -0.093902 0.226469 0.048271 6.07940 2.41841 1.96946 0.093760 0.104522 -0.132440 6.15748 13.07951 1.53080 0.276376 0.034163 0.155620 9.19083 5.43812 3.33431 0.103731 -0.177100 -0.366653 9.41395 10.58782 3.41137 -0.072901 -0.046177 0.034930 4.21071 2.73613 3.51957 -0.067952 -0.017629 -0.445944 4.60604 13.26977 3.44587 0.113527 -0.043784 -0.129533 7.47366 0.37994 0.47406 0.288369 -0.197390 -0.067492 5.79681 -0.68980 9.81359 0.026878 -0.023043 -0.076852 0.82682 2.85501 4.13802 -0.043851 0.055467 -0.000641 1.06771 13.18856 3.99335 0.059565 0.560080 0.480459 6.26255 5.84975 0.46346 0.202163 0.292599 -0.140325 5.94773 9.59793 0.31249 -0.051336 0.083694 0.190815 1.27024 2.09001 0.25204 0.054043 -0.092191 0.024658 1.29785 14.23987 0.48296 0.210975 0.410494 -0.068349 7.53598 2.77413 4.10595 0.359767 0.059460 0.439981 7.74659 13.13389 3.76332 0.251306 0.378393 0.560481 5.32347 0.20168 6.95893 0.249564 -0.069476 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-0.046874 1.30824 5.12555 6.68679 -0.109911 -0.079193 -0.220776 2.54069 8.11225 3.77195 0.273410 -0.003600 -0.219727 3.99326 8.44549 3.23625 -0.006784 -0.065749 -0.123417 6.78334 0.39925 1.15565 -0.148563 0.119548 0.134436 8.00331 -0.40469 0.71615 -0.146422 0.207948 -0.114505 6.12709 -0.49314 8.91226 -0.047019 -0.018534 -0.062579 5.49631 0.18915 10.12893 0.040038 -0.512696 0.072161 1.42546 2.56093 4.87470 0.051071 0.029977 -0.014921 1.62245 13.59143 4.75808 -0.210473 -0.306868 -0.401143 0.61021 2.04357 3.61793 0.044470 -0.005721 -0.046352 0.70221 14.02099 3.56242 0.102699 -0.184850 0.070128 5.64923 6.07601 1.20161 -0.164177 0.128272 0.078781 5.37652 10.25566 0.77011 0.030172 -0.102916 -0.070736 7.04305 6.44104 0.65977 -0.143377 -0.190681 -0.151919 6.83877 9.85278 0.61404 0.013018 0.007490 -0.086289 0.78466 1.59241 0.93713 -0.021628 0.031014 -0.065059 0.59371 14.54737 1.10013 -0.102446 -0.012639 0.059315 2.20799 2.02176 0.53456 -0.085699 -0.036318 0.019111 1.86562 15.05436 0.42768 -0.249078 -0.610840 -0.085900 7.60978 1.81876 4.36469 -0.056215 0.078736 0.001140 7.61085 14.11495 3.92596 -0.028052 -0.291315 -0.067978 6.97024 2.70425 3.30212 -0.296725 0.052798 -0.434550 7.34738 12.96040 2.88687 -0.264252 -0.100621 -0.563356 5.85192 0.02280 6.12660 -0.153725 0.100263 0.279022 4.48458 -0.28847 6.83151 -0.170530 -0.014958 0.010900 ----------------------------------------------------------------------------------- total drift: 0.024699 0.038806 -0.064287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.5467142287 eV energy without entropy= -673.5467142287 energy(sigma->0) = -673.54671423 d Force = 0.1608858E-01[-0.379E-02, 0.360E-01] d Energy = 0.1624918E-01-0.161E-03 d Force = 0.6880091E+02[ 0.690E+02, 0.686E+02] d Ewald = 0.6880121E+02-0.303E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8086944E-01 (-0.4941586E+01) number of electron 560.0000017 magnetization augmentation part 34.6069033 magnetization free energy = -0.664207197732E+03 energy without entropy= -0.664207197732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1148819E+00 (-0.1266404E+00) number of electron 560.0000017 magnetization augmentation part 34.6084377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 1.0041 free energy = -0.664322079657E+03 energy without entropy= -0.664322079657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6167827E-02 (-0.2768316E-02) number of electron 560.0000017 magnetization augmentation part 34.6008364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 1.0738 1.6901 free energy = -0.664315911830E+03 energy without entropy= -0.664315911830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1514379E-02 (-0.1459678E-02) number of electron 560.0000017 magnetization augmentation part 34.6001679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 2.0526 1.0062 1.0062 free energy = -0.664314397451E+03 energy without entropy= -0.664314397451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5338501E-05 (-0.2529954E-03) number of electron 560.0000017 magnetization augmentation part 34.6001443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.3619 1.0894 1.0894 0.8052 free energy = -0.664314402789E+03 energy without entropy= -0.664314402789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1047567E-03 (-0.6020424E-04) number of electron 560.0000017 magnetization augmentation part 34.5998992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.5064 1.1009 1.1009 0.9765 0.9765 free energy = -0.664314507546E+03 energy without entropy= -0.664314507546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6173742E-04 (-0.6005490E-05) number of electron 560.0000017 magnetization augmentation part 34.5998992 magnetization free energy = -0.664314569283E+03 energy without entropy= -0.664314569283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3687 2 -39.1139 3 -38.7099 4 -38.2728 5 -38.6173 6 -38.6951 7 -38.9234 8 -38.9173 9 -42.7263 10 -42.7941 11 -43.8590 12 -43.2480 13 -44.8488 14 -44.1960 15 -44.3678 16 -44.8125 17 -98.3698 18 -97.7180 19 -99.0109 20 -98.3020 21 -99.4894 22 -98.9191 23 -98.1534 24 -97.9203 25 -97.8547 26 -97.1809 27 -96.7615 28 -97.3417 29 -96.8504 30 -96.8303 31 -96.9676 32 -96.9495 33 -79.0025 34 -77.6234 35 -77.9451 36 -77.5192 37 -78.3005 38 -77.1142 39 -77.6102 40 -77.2096 41 -78.6181 42 -78.2083 43 -78.4487 44 -78.1778 45 -78.1134 46 -77.5824 47 -78.3958 48 -77.7967 49 -79.6719 50 -79.8376 51 -78.7990 52 -78.9305 53 -77.0174 54 -79.2233 55 -79.6900 56 -77.0472 57 -79.0424 58 -78.8726 59 -79.2437 60 -77.8483 61 -77.6796 62 -79.1951 63 -78.0775 64 -78.8935 65 -78.6510 66 -79.2519 67 -78.7992 68 -77.5987 69 -77.6725 70 -78.1582 71 -77.4291 72 -79.0074 73 -78.6552 74 -77.7180 75 -77.5013 76 -77.1335 77 -78.0735 78 -78.8158 79 -78.8596 80 -79.5075 81 -77.1840 82 -76.7496 83 -79.5564 84 -78.4367 85 -78.4065 86 -77.8305 87 -42.6798 88 -43.4379 89 -42.3004 90 -43.7143 91 -42.1186 92 -42.0723 93 -42.1698 94 -42.5970 95 -41.0555 96 -42.9610 97 -40.7569 98 -42.6400 99 -42.9557 100 -40.8703 101 -42.8969 102 -41.1289 103 -42.5882 104 -42.7331 105 -42.3630 106 -41.8219 107 -42.8874 108 -42.1790 109 -41.0761 110 -41.2915 111 -41.6224 112 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0.121E+01 0.603E+01 -.617E-03 -.518E-03 0.374E-02 0.685E+02 0.284E+02 -.624E+02 -.755E+02 -.323E+02 0.617E+02 0.686E+01 0.397E+01 0.808E+00 0.513E-03 -.119E-02 0.587E-02 ----------------------------------------------------------------------------------------------- 0.410E+02 0.348E+02 -.307E+02 0.441E-12 0.109E-11 0.190E-11 -.410E+02 -.347E+02 0.303E+02 0.470E-01 0.506E-01 0.268E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15119 8.13233 3.75642 -0.019087 0.068232 0.088244 5.17891 7.89643 6.24682 0.006487 -0.075439 -0.014167 5.70825 13.15819 5.81460 0.038739 0.076830 -0.026557 5.54930 3.01273 6.24830 0.023551 -0.109972 0.013597 0.03735 0.06856 6.27158 -0.003630 -0.092733 0.017600 3.65481 -0.13529 3.62918 0.052653 -0.034456 -0.129745 2.85128 5.10040 3.75235 0.018157 -0.103887 0.027249 2.95599 11.17142 4.28910 0.036618 -0.056636 0.000585 9.03753 12.05099 4.85933 0.029405 0.047951 0.019044 8.91411 3.99840 5.02462 0.002005 0.003454 -0.090055 2.39037 12.66211 1.12712 0.139575 0.310387 -0.071256 1.55896 3.24454 8.49987 0.069415 0.116396 0.731600 0.63524 7.83068 0.85156 0.116642 -0.032751 -0.027445 2.77242 8.26829 8.55344 -0.059192 -0.179645 -0.179149 6.64621 3.98140 0.99819 -0.054628 0.186601 0.261936 6.10401 12.53643 9.41038 -0.199059 -0.004089 -0.051894 8.64315 13.28746 7.86525 -0.372902 0.514311 0.112466 8.50318 2.75877 8.04527 0.003349 -0.047129 0.199854 3.89724 10.64715 8.14811 -0.312215 -0.349562 0.044050 3.70714 5.29590 7.96467 -0.190039 0.141502 0.026150 -0.29188 5.47817 1.85714 0.144503 -0.040684 -0.024659 0.02774 10.83262 1.94524 0.239186 -0.316755 -0.516999 4.54156 2.66629 2.07109 0.311351 -0.210480 0.190276 4.78407 13.01016 1.98644 0.107534 0.044574 0.195408 1.96174 8.13052 5.83982 0.115493 0.053085 0.060548 8.12768 8.31107 6.98123 0.013733 -0.143335 -0.103566 2.78633 14.30509 6.22083 0.007838 0.021051 0.030009 2.39381 2.27871 6.62774 0.432965 -0.583628 -0.763575 6.82012 -0.13835 4.36193 0.036819 0.011562 0.145847 0.53535 -0.07917 2.89544 -0.020885 0.056268 0.126340 5.83426 6.05155 3.45580 -0.016534 -0.062576 0.058986 5.54751 9.63746 3.72239 0.067279 0.043979 0.107921 4.37185 11.80805 8.96047 -0.131827 0.157406 0.059685 4.34012 4.19378 8.68999 -0.152763 0.438672 -0.081821 9.03014 11.93662 8.33814 0.068323 0.152731 -0.208679 9.33931 3.95409 8.48996 -0.244025 0.064748 0.007427 7.11897 13.45731 8.11350 0.344268 -0.208781 -0.063809 7.11785 2.91002 8.46284 0.183001 -0.101238 0.001657 9.31729 14.38952 8.55527 0.018580 -0.435950 -0.270077 9.20487 1.55604 8.57296 -0.115812 0.047406 -0.110122 4.54871 9.35610 8.64967 0.323063 0.126869 0.051555 3.94610 6.65275 8.62234 0.027647 -0.079529 -0.207049 2.44463 10.36729 8.40001 0.289417 0.162424 -0.156397 2.18376 5.12260 8.05472 0.074664 -0.182896 -0.028717 8.79647 13.42640 6.36987 0.078293 -0.117365 0.406587 8.60325 2.70034 6.53070 -0.049813 -0.090063 0.048775 4.23498 10.83068 6.73431 -0.054021 0.184029 0.031824 4.12972 5.38097 6.54196 -0.209159 0.077534 0.328929 0.84069 7.89013 8.90724 -0.192989 0.112520 -0.034533 2.54908 8.14762 0.47132 0.220450 -0.235846 0.492526 7.44394 10.94598 5.65373 0.050659 0.039495 -0.044537 7.46311 5.27530 5.78936 0.045012 0.050736 -0.064475 2.38979 14.32621 9.65916 -0.175192 0.061003 -0.105569 2.18385 1.62608 9.70375 -0.205813 0.402289 -0.145256 6.90120 10.66375 9.54317 0.004874 0.055846 -0.041739 7.33077 6.14965 9.67585 0.038634 -0.038396 -0.111867 0.78428 11.03333 6.06001 0.001392 0.124183 -0.009698 0.82397 5.20520 5.80160 -0.015998 0.051344 0.099335 3.13496 8.00784 2.96931 -0.101435 0.081636 0.142670 4.38123 3.98208 1.36829 0.203297 -0.070849 -0.000883 4.12201 11.66997 1.66460 -0.087685 0.201311 -0.205806 8.63944 4.32572 1.20988 -0.091971 0.132649 0.220347 8.84521 11.92046 1.39848 0.184601 -0.428906 0.079575 1.12466 5.67986 1.42509 -0.260715 0.083817 0.118556 1.51239 11.06450 1.73830 -0.397606 -0.091350 0.123750 8.64582 6.77820 1.36050 -0.340358 0.032372 -0.086869 9.34824 9.50513 1.23015 -0.095865 0.321446 0.499206 3.87377 1.56287 1.38881 -0.224869 -0.037712 0.040829 3.88716 13.99740 1.25080 -0.057347 0.099341 0.111738 6.08033 2.40848 1.97034 0.103593 0.108575 -0.089589 6.15971 13.07282 1.52670 0.160770 -0.003539 0.207233 9.19137 5.44240 3.33217 0.059613 -0.159890 -0.195087 9.41143 10.58947 3.41152 -0.008712 -0.030803 -0.293285 4.20775 2.73652 3.51207 -0.107985 0.013334 -0.160167 4.61423 13.26261 3.44806 0.076407 -0.065414 -0.227754 7.49006 0.38474 0.46622 0.053558 -0.025349 0.020155 5.78749 -0.71088 9.81572 0.077888 -0.105095 -0.156306 0.82799 2.86183 4.13563 -0.048969 0.049878 -0.015444 1.07532 13.19317 3.99234 -0.092422 0.168420 0.283889 6.25522 5.85306 0.45999 -0.019122 0.268991 -0.098601 5.94337 9.59252 0.30850 -0.045715 0.023085 0.133000 1.26953 2.08853 0.24727 -0.094454 -0.127255 -0.003539 1.29168 14.24718 0.48482 0.000111 0.169774 -0.056229 7.53870 2.77427 4.11380 0.064857 -0.061007 0.039339 7.75040 13.13627 3.76468 0.113354 0.303751 0.189464 5.31817 0.20612 6.96522 0.036966 -0.136279 0.016041 0.29589 7.71559 8.08562 0.014027 0.041025 0.296667 0.24613 8.47671 9.41744 0.223333 -0.205957 -0.017184 2.90151 8.21764 1.45631 -0.196665 0.041146 -0.433477 3.05822 7.39616 0.10498 -0.064956 0.216381 -0.064692 6.75711 10.58414 5.02459 0.040412 -0.062889 -0.041639 6.86098 5.62112 5.06244 0.015962 -0.048145 -0.005033 7.69775 10.17237 6.22631 0.027962 0.012953 -0.027854 7.73129 6.03372 6.35321 -0.010879 -0.002053 0.063709 2.77828 14.07879 8.79813 0.016501 0.037548 0.021354 2.82562 1.19079 9.11472 0.249439 -0.256553 0.085262 1.42931 14.19560 9.48531 0.131549 0.075669 0.016929 1.41929 1.00961 9.70278 -0.005059 0.043370 0.088355 7.71165 10.60413 8.97874 -0.088951 0.163739 0.126810 7.73032 5.28908 9.43584 -0.017981 0.065243 0.006884 6.28356 9.92249 9.30493 0.104219 0.194716 0.011627 6.38081 6.02888 9.50164 -0.045001 -0.085293 0.052289 0.91856 10.05803 6.07852 0.021893 -0.027008 0.017539 0.79731 6.17401 5.65994 -0.011826 0.057642 -0.025116 0.75524 11.31867 7.00395 -0.077382 -0.082072 -0.014406 1.31437 5.13860 6.68281 -0.072135 -0.107403 -0.137421 2.55063 8.11524 3.76529 0.204430 0.018174 -0.104370 4.00202 8.45205 3.23197 -0.030763 -0.066536 -0.124956 6.78959 0.41440 1.14245 -0.020924 0.125091 0.006013 8.00209 -0.40426 0.71410 -0.027475 0.030572 -0.063711 6.11819 -0.50568 8.91504 -0.056374 -0.028526 -0.027032 5.49889 0.16573 10.14329 0.010885 -0.451885 0.103157 1.42506 2.56461 4.87383 0.044725 0.037675 -0.026762 1.62404 13.58655 4.74867 -0.022387 -0.123814 -0.137026 0.60984 2.05063 3.61548 0.040307 0.007835 -0.040843 0.70387 14.01549 3.56147 0.044129 0.010171 -0.001694 5.64215 6.09653 1.19712 -0.061091 0.062620 -0.026754 5.36890 10.24981 0.75849 -0.012451 -0.053131 -0.029447 7.03781 6.43596 0.64959 -0.014587 -0.069776 -0.121900 6.83151 9.85469 0.60992 0.040303 0.018221 -0.075712 0.78289 1.57917 0.92366 -0.020623 0.052758 -0.074429 0.58419 14.55860 1.09821 -0.053021 -0.050071 0.051272 2.20322 2.02194 0.53295 0.054113 -0.046551 0.057130 1.83899 15.06465 0.40375 -0.038495 -0.387415 -0.081411 7.60624 1.81701 4.37499 -0.045693 0.151917 -0.003112 7.61116 14.11676 3.92172 -0.028786 -0.258712 -0.037433 6.97211 2.69649 3.29713 -0.058810 0.087464 -0.088286 7.35698 12.96152 2.87644 -0.138551 -0.052550 -0.236220 5.84907 0.02451 6.14172 -0.052171 0.063710 0.110326 4.48206 -0.29594 6.83920 -0.056929 0.064171 0.013764 ----------------------------------------------------------------------------------- total drift: 0.068647 0.196858 -0.137222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.7230338830 eV energy without entropy= -673.7230338830 energy(sigma->0) = -673.72303388 d Force = 0.1754428E+00[ 0.125E+00, 0.226E+00] d Energy = 0.1763197E+00-0.877E-03 d Force = 0.4149085E+02[ 0.418E+02, 0.412E+02] d Ewald = 0.4149003E+02 0.821E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.176320 1 .order -0.175443 -0.226010 -0.124876 (g-gl).g = 0.854E+00 g.g = 0.976E+00 gl.gl = 0.108E+01 g(Force) = 0.976E+00 g(Stress)= 0.000E+00 ortho =-0.262E-01 gamma = 0.78967 trial = 0.23653 opt step = 0.49967 (harmonic = 0.52859) maximal distance =0.07787738 next E = -673.793703 (d E = -0.24699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4658782E-01 (-0.6114286E+01) number of electron 559.9999935 magnetization augmentation part 34.6222425 magnetization free energy = -0.664267919728E+03 energy without entropy= -0.664267919728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1432076E+00 (-0.1581762E+00) number of electron 559.9999935 magnetization augmentation part 34.6247135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.664411127360E+03 energy without entropy= -0.664411127360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8236458E-02 (-0.3393821E-02) number of electron 559.9999935 magnetization augmentation part 34.6154144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 1.0716 1.7133 free energy = -0.664402890901E+03 energy without entropy= -0.664402890901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2080130E-02 (-0.1879742E-02) number of electron 559.9999935 magnetization augmentation part 34.6142218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 2.0887 1.0122 1.0122 free energy = -0.664400810771E+03 energy without entropy= -0.664400810771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1944487E-04 (-0.3281023E-03) number of electron 559.9999935 magnetization augmentation part 34.6143504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.3764 1.0844 1.0844 0.8131 free energy = -0.664400791326E+03 energy without entropy= -0.664400791326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1107490E-03 (-0.7393300E-04) number of electron 559.9999935 magnetization augmentation part 34.6140780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.5025 1.0020 1.0020 1.0927 1.0927 free energy = -0.664400902075E+03 energy without entropy= -0.664400902075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6549784E-04 (-0.7787760E-05) number of electron 559.9999935 magnetization augmentation part 34.6140780 magnetization free energy = -0.664400967573E+03 energy without entropy= -0.664400967573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3702 2 -39.1220 3 -38.6807 4 -38.2433 5 -38.5592 6 -38.6513 7 -38.9452 8 -38.9243 9 -42.7025 10 -42.7833 11 -43.8854 12 -43.2483 13 -44.8911 14 -44.1483 15 -44.3191 16 -44.8217 17 -98.3422 18 -97.6958 19 -99.0291 20 -98.2862 21 -99.5120 22 -98.9075 23 -98.1396 24 -97.9058 25 -97.8684 26 -97.2151 27 -96.7121 28 -97.2980 29 -96.8026 30 -96.7824 31 -96.9823 32 -96.9584 33 -79.0090 34 -77.6053 35 -78.0656 36 -77.5152 37 -78.2725 38 -77.0826 39 -77.4616 40 -77.2047 41 -78.6378 42 -78.2018 43 -78.4562 44 -78.1327 45 -78.0744 46 -77.5334 47 -78.4159 48 -77.7959 49 -79.6191 50 -79.8809 51 -78.8142 52 -78.9407 53 -77.0382 54 -79.2420 55 -79.7037 56 -77.0700 57 -79.0538 58 -78.8573 59 -79.2309 60 -77.8442 61 -77.7317 62 -79.1918 63 -78.0363 64 -78.9104 65 -78.7184 66 -79.2708 67 -78.8928 68 -77.5612 69 -77.6319 70 -78.1258 71 -77.3942 72 -79.0595 73 -78.5151 74 -77.7529 75 -77.4637 76 -77.1083 77 -78.1661 78 -78.7633 79 -78.8792 80 -79.4998 81 -77.2200 82 -76.7428 83 -79.5421 84 -78.3711 85 -78.3672 86 -77.8143 87 -42.6057 88 -43.4426 89 -42.4437 90 -43.7466 91 -42.1640 92 -42.0888 93 -42.2306 94 -42.6086 95 -41.1006 96 -42.8927 97 -40.7352 98 -42.8102 99 -42.9016 100 -40.9330 101 -42.9666 102 -41.1420 103 -42.5842 104 -42.7277 105 -42.3971 106 -41.7871 107 -42.9425 108 -42.1601 109 -40.9936 110 -41.3280 111 -41.6745 112 -42.1375 113 -42.1294 114 -42.0881 115 -42.2084 116 -42.2048 117 -42.8926 118 -40.9840 119 -42.8426 120 -41.3565 121 -40.7976 122 -42.8439 123 -40.6194 124 -43.0702 125 -41.8206 126 -41.6381 127 -41.5243 128 -41.5038 129 -41.4371 130 -41.5887 E-fermi : -3.2125 XC(G=0): -4.1986 alpha+bet : -3.3226 Fermi energy: -3.2124910137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1049 2.00000 2 -31.8578 2.00000 3 -31.6627 2.00000 4 -31.6623 2.00000 5 -31.4250 2.00000 6 -31.3723 2.00000 7 -31.2820 2.00000 8 -30.9704 2.00000 9 -27.8379 2.00000 10 -27.3997 2.00000 11 -27.2440 2.00000 12 -26.6388 2.00000 13 -26.5660 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251490 Edisp (eV): -9.39343 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 103057.55537102266.48910************ 433.26589 208.09440 349.47354 Hartree112234.68620111511.45318************ 259.90741 129.41212 306.91830 E(xc) -2504.76893 -2505.42442 -2503.79005 0.10939 1.57602 1.44125 Local ************************210108.93520 -683.58382 -272.16370 -650.80317 n-local -669.39615 -671.41455 -682.42803 4.46014 -5.55522 -5.57890 augment 154.77701 156.82685 159.72503 -0.42912 -3.50166 0.73190 Kinetic 10207.43479 10224.84042 10252.14590 -15.06620 -59.54037 -2.05234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.61714 -10.26556 -8.02811 0.27767 -0.21481 0.34634 ------------------------------------------------------------------------------------- Total 3.05585 -9.33160 -4.42492 -1.05863 -1.89323 0.47692 in kB 1.38081 -4.21656 -1.99944 -0.47835 -0.85547 0.21550 external pressure = -1.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.288E+02 -.119E+01 0.296E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.7944016915 eV energy without entropy= -673.7944016915 energy(sigma->0) = -673.79440169 d Force = 0.7121911E-01[ 0.351E-02, 0.139E+00] d Energy = 0.7136781E-01-0.149E-03 d Force = 0.4683942E+02[ 0.472E+02, 0.465E+02] d Ewald = 0.4683886E+02 0.553E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7672442E-01 (-0.5019796E+01) number of electron 559.9999925 magnetization augmentation part 34.6623564 magnetization free energy = -0.664477626499E+03 energy without entropy= -0.664477626499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1139447E+00 (-0.1290836E+00) number of electron 559.9999925 magnetization augmentation part 34.6538489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 1.0188 free energy = -0.664591571168E+03 energy without entropy= -0.664591571168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8492230E-02 (-0.3042006E-02) number of electron 559.9999925 magnetization augmentation part 34.6508043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 1.0357 1.8257 free energy = -0.664583078937E+03 energy without entropy= -0.664583078937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2107362E-02 (-0.1793616E-02) number of electron 559.9999925 magnetization augmentation part 34.6547095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.1718 0.9840 0.9840 free energy = -0.664580971575E+03 energy without entropy= -0.664580971575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1131820E-03 (-0.3272458E-03) number of electron 559.9999925 magnetization augmentation part 34.6525852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.4329 1.0677 1.0677 0.7932 free energy = -0.664580858393E+03 energy without entropy= -0.664580858393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) 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----------------------------------------------------------------------------------------------- 0.399E+02 0.370E+02 -.362E+02 -.284E-13 0.604E-12 0.355E-12 -.399E+02 -.369E+02 0.355E+02 0.308E-01 0.133E+00 0.632E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15057 8.13839 3.75569 -0.006824 0.084521 0.066267 5.20304 7.88661 6.25563 0.017602 -0.073836 -0.019897 5.71869 13.15343 5.82534 0.015225 0.101644 -0.066798 5.55530 3.00942 6.27222 0.010617 -0.092906 -0.018777 0.02760 0.06977 6.26829 0.013349 -0.106123 -0.004238 3.65446 -0.15499 3.62000 0.045304 -0.011023 -0.122317 2.84615 5.11640 3.74919 0.049021 -0.141115 0.026062 2.95535 11.15752 4.30123 0.051710 -0.042239 -0.021335 9.04142 12.05133 4.85013 0.033613 0.048603 0.044354 8.91575 4.00286 5.02604 0.007901 -0.058903 -0.047759 2.39096 12.67742 1.12600 0.113204 0.362693 -0.046209 1.56604 3.22636 8.49877 0.183917 -0.051424 0.439363 0.64822 7.80310 0.86305 0.008793 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1.97156 0.139073 0.041446 -0.026149 6.16463 13.05891 1.52177 0.107921 0.003530 0.198778 9.19279 5.44902 3.32789 0.030202 -0.113459 0.000872 9.40723 10.59232 3.40292 0.008500 -0.044690 -0.380971 4.19938 2.73815 3.49912 -0.121989 0.031505 0.151455 4.63173 13.24631 3.44799 0.057064 -0.069501 -0.061163 7.51964 0.39643 0.45191 -0.096956 0.056727 0.032897 5.77044 -0.75611 9.81670 0.080862 -0.252094 -0.150300 0.82963 2.87599 4.13039 -0.056701 0.028181 -0.031820 1.08677 13.19840 3.99053 -0.347742 -0.370770 -0.080570 6.23668 5.86325 0.45231 -0.262599 0.191512 -0.130891 5.93459 9.58113 0.30154 0.007052 -0.058429 0.054795 1.26453 2.08362 0.23733 0.016253 -0.085694 -0.060488 1.27607 14.26121 0.48843 -0.281659 -0.176592 -0.047748 7.54094 2.77187 4.12479 -0.229091 -0.078618 -0.379051 7.75744 13.14396 3.76446 -0.048957 -0.050203 -0.404188 5.30445 0.21250 6.98119 -0.099253 -0.165710 0.278827 0.21787 7.69137 8.12215 0.051689 0.032804 0.146776 0.22556 8.47751 9.42621 0.044939 0.029907 0.205506 2.90133 8.21767 1.43319 0.132661 0.101075 0.190501 3.07865 7.38878 0.10898 0.049496 0.053847 -0.135610 6.75781 10.59084 5.02472 0.008304 -0.095700 -0.088510 6.86525 5.62358 5.07189 -0.001575 -0.045438 -0.017988 7.69641 10.18864 6.22818 0.049126 -0.037507 -0.001294 7.73514 6.03131 6.36531 -0.020825 0.000568 0.049871 2.79472 14.09330 8.81737 0.029914 0.023092 -0.038849 2.85757 1.11829 9.19227 -0.055373 0.074266 0.258721 1.43748 14.19951 9.48542 -0.006705 0.066512 -0.012576 1.44207 0.98852 9.75794 -0.173048 -0.013614 0.073581 7.72438 10.61603 8.98363 -0.157922 0.299440 0.154648 7.73610 5.27821 9.45699 0.057412 -0.087371 -0.046278 6.29290 9.95876 9.32578 -0.004635 0.056539 -0.044344 6.38635 6.01085 9.52503 -0.016051 -0.082781 0.053072 0.92110 10.05673 6.07837 -0.007820 0.110964 0.004054 0.78407 6.18514 5.64359 0.001080 0.016774 0.015431 0.73391 11.31201 7.00662 -0.109358 -0.016658 0.082249 1.32626 5.16299 6.67416 -0.030046 -0.144822 -0.021367 2.57236 8.12185 3.75226 0.024548 0.065434 0.187485 4.01887 8.46438 3.22160 -0.037948 -0.043583 -0.109869 6.80398 0.44670 1.11396 0.053543 0.127613 -0.054549 8.00091 -0.40561 0.70986 0.028006 -0.073564 -0.029441 6.09930 -0.53147 8.92085 -0.037179 -0.006307 -0.101435 5.50388 0.11306 10.17406 -0.025265 -0.362941 0.145388 1.42478 2.57269 4.87153 0.033129 0.055502 -0.058990 1.63030 13.57815 4.73251 0.276957 0.168527 0.300928 0.60961 2.06518 3.61004 0.034323 0.032487 -0.034032 0.70684 14.00766 3.55836 -0.021648 0.250525 -0.074825 5.62874 6.13763 1.18597 0.047630 -0.013300 -0.116539 5.35272 10.23806 0.73528 -0.086081 0.044185 0.046102 7.02910 6.42665 0.62786 0.159915 0.122554 -0.067027 6.81784 9.85895 0.60072 0.062709 0.033028 -0.060847 0.77915 1.55371 0.89524 -0.097694 0.011443 0.019676 0.56504 14.57996 1.09498 -0.003688 -0.085154 0.083788 2.19655 2.02152 0.53112 0.037706 -0.045692 0.046116 1.78765 15.08311 0.35426 0.237316 -0.058130 -0.094984 7.59864 1.81676 4.39559 -0.026568 0.150365 0.002731 7.61139 14.11730 3.91313 -0.053767 -0.006932 0.031563 6.97833 2.68266 3.29078 0.184102 0.118812 0.291271 7.37613 12.96374 2.85699 0.029139 0.029315 0.257628 5.84428 0.02824 6.17099 0.053727 0.024116 -0.078116 4.47794 -0.30878 6.85489 -0.023926 0.116632 -0.009867 ----------------------------------------------------------------------------------- total drift: 0.017191 0.206664 -0.109939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.9579950972 eV energy without entropy= -673.9579950972 energy(sigma->0) = -673.95799510 d Force = 0.1626672E+00[ 0.993E-01, 0.226E+00] d Energy = 0.1635934E+00-0.926E-03 d Force =-0.5638296E-01[ 0.286E+00,-0.399E+00] d Ewald =-0.5771210E-01 0.133E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.163593 1 .order -0.162667 -0.226043 -0.099292 (g-gl).g = 0.720E+00 g.g = 0.772E+00 gl.gl = 0.976E+00 g(Force) = 0.772E+00 g(Stress)= 0.000E+00 ortho = 0.134E-01 gamma = 0.73735 trial = 0.28916 opt step = 0.49972 (harmonic = 0.51568) maximal distance =0.06313835 next E = -673.994504 (d E = -0.20010) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3549680E-02 (-0.2665191E+01) number of electron 559.9999972 magnetization augmentation part 34.6844873 magnetization free energy = -0.664577308713E+03 energy without entropy= -0.664577308713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6048383E-01 (-0.6865297E-01) number of electron 559.9999972 magnetization augmentation part 34.6779891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9958 0.9958 free energy = -0.664637792543E+03 energy without entropy= -0.664637792543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4395909E-02 (-0.1627094E-02) number of electron 559.9999972 magnetization augmentation part 34.6771364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0275 1.9176 free energy = -0.664633396634E+03 energy without entropy= -0.664633396634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1313855E-02 (-0.1072880E-02) number of electron 559.9999972 magnetization augmentation part 34.6802067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.2205 0.9573 0.9573 free energy = -0.664632082779E+03 energy without entropy= -0.664632082779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7369368E-04 (-0.2126497E-03) number of electron 559.9999972 magnetization augmentation part 34.6787087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.4770 1.0428 1.0428 0.7906 free energy = -0.664632009086E+03 energy without entropy= -0.664632009086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1446937E-04 (-0.5148254E-04) number of electron 559.9999972 magnetization augmentation part 34.6787087 magnetization free energy = -0.664632023555E+03 energy without entropy= -0.664632023555E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3211 2 -39.0841 3 -38.6571 4 -38.2197 5 -38.5411 6 -38.6100 7 -38.9486 8 -38.8878 9 -42.6673 10 -42.7792 11 -43.8314 12 -43.3270 13 -44.9065 14 -44.1171 15 -44.2497 16 -44.8274 17 -98.2682 18 -97.6982 19 -99.0038 20 -98.2472 21 -99.5166 22 -98.8013 23 -98.1257 24 -97.8719 25 -97.8689 26 -97.1947 27 -96.6726 28 -97.2204 29 -96.7628 30 -96.7325 31 -96.9625 32 -96.9281 33 -78.8914 34 -77.5698 35 -77.6654 36 -77.5168 37 -78.3374 38 -77.1186 39 -77.6520 40 -77.2465 41 -78.6086 42 -78.1679 43 -78.5896 44 -78.1540 45 -77.9864 46 -77.4910 47 -78.3258 48 -77.7373 49 -79.5770 50 -79.9495 51 -78.7589 52 -78.9297 53 -77.1674 54 -79.3328 55 -79.6116 56 -77.0970 57 -78.9748 58 -78.8343 59 -79.1775 60 -77.7927 61 -77.6178 62 -79.2109 63 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0.78502 Kinetic 10209.52406 10228.38746 10263.40164 -16.29336 -58.96438 -1.47927 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65273 -10.33069 -8.06687 0.31561 -0.18779 0.36441 ------------------------------------------------------------------------------------- Total 7.17170 -7.31876 0.04396 0.15211 -0.71678 0.40331 in kB 3.24059 -3.30704 0.01986 0.06873 -0.32388 0.18224 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion 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(eV/Angst) ----------------------------------------------------------------------------------- 8.15030 8.14085 3.75592 0.001324 0.085954 0.053360 5.21094 7.88298 6.25838 0.012810 -0.065746 -0.032243 5.72225 13.15245 5.82854 0.012707 0.097990 -0.080391 5.55737 3.00772 6.28002 0.004356 -0.085828 -0.025551 0.02438 0.06950 6.26733 0.035425 -0.098761 -0.021614 3.65462 -0.16156 3.61627 0.038938 -0.000068 -0.116320 2.84466 5.12092 3.74830 0.063118 -0.151732 0.026198 2.95542 11.15276 4.30514 0.054294 -0.035568 -0.036330 9.04289 12.05175 4.84720 0.034964 0.041456 0.064009 8.91634 4.00409 5.02617 0.002311 -0.070494 -0.040531 2.39195 12.68478 1.12519 0.094739 0.313136 -0.021387 1.56913 3.22059 8.50209 0.208479 -0.096172 0.299350 0.65295 7.79405 0.86660 -0.057419 0.113631 -0.029585 2.72561 8.30439 8.47495 -0.127031 -0.632520 -0.107149 6.60245 4.00497 1.03689 -0.071568 0.249544 0.245759 6.06330 12.58113 9.43095 -0.041270 0.009008 -0.181799 8.63836 13.29540 7.87040 -0.083480 -1.244209 -0.204515 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----------------------------------------------------------------------------------- total drift: 0.006431 0.178500 -0.069455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.9968816323 eV energy without entropy= -673.9968816323 energy(sigma->0) = -673.99688163 d Force = 0.3843854E-01[ 0.457E-02, 0.723E-01] d Energy = 0.3888654E-01-0.448E-03 d Force = 0.3927762E+00[ 0.577E+00, 0.208E+00] d Ewald = 0.3924343E+00 0.342E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5723027E-01 (-0.4819040E+01) number of electron 560.0000023 magnetization augmentation part 34.6887864 magnetization free energy = -0.664689239355E+03 energy without entropy= -0.664689239355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1118703E+00 (-0.1255943E+00) number of electron 560.0000023 magnetization augmentation part 34.6895605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.664801109627E+03 energy without entropy= -0.664801109627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7574152E-02 (-0.2898600E-02) number of electron 560.0000023 magnetization augmentation part 34.6842335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 1.0730 1.6043 free energy = -0.664793535475E+03 energy without entropy= -0.664793535475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2521113E-02 (-0.1735521E-02) number of electron 560.0000022 magnetization augmentation part 34.6836172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 2.0323 0.9696 0.9696 free energy = -0.664791014362E+03 energy without entropy= -0.664791014362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4680525E-04 (-0.3160063E-03) number of electron 560.0000023 magnetization augmentation part 34.6831465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.4034 1.0501 1.0501 0.8183 free energy = -0.664790967557E+03 energy without entropy= -0.664790967557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8667271E-04 (-0.8277412E-04) number of electron 560.0000023 magnetization augmentation part 34.6831465 magnetization free energy = -0.664791054229E+03 energy without entropy= -0.664791054229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3179 2 -39.0760 3 -38.6631 4 -38.2201 5 -38.5222 6 -38.5956 7 -38.9479 8 -38.8830 9 -42.6976 10 -42.8079 11 -43.7927 12 -43.4018 13 -44.8239 14 -44.0756 15 -44.2003 16 -44.8407 17 -98.2715 18 -97.7007 19 -98.9743 20 -98.2473 21 -99.5047 22 -98.7688 23 -98.1171 24 -97.8574 25 -97.8953 26 -97.2119 27 -96.6785 28 -97.1818 29 -96.7753 30 -96.7282 31 -96.9676 32 -96.9330 33 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1.33394 5.17641 6.66730 -0.083773 -0.142528 -0.072073 2.58872 8.12842 3.74816 0.030786 0.067471 0.180236 4.02990 8.47200 3.21103 0.034560 0.003484 -0.083744 6.81593 0.47354 1.09183 -0.045140 0.125370 0.057943 8.00087 -0.40864 0.70598 -0.077336 0.062912 -0.060922 6.08464 -0.55017 8.92223 -0.025612 0.021156 -0.184014 5.50680 0.06478 10.20022 -0.014411 -0.411863 0.122741 1.42553 2.58007 4.86819 0.028647 0.065035 -0.091608 1.64263 13.57685 4.72937 0.058029 0.023576 0.049947 0.61041 2.07654 3.60517 0.024386 0.025814 -0.046259 0.70837 14.00912 3.55401 0.044964 0.087682 0.017298 5.62052 6.16679 1.17457 -0.028368 0.038718 -0.011296 5.33869 10.23084 0.71989 -0.038403 0.013957 0.031421 7.02728 6.42335 0.61030 -0.008749 0.078197 -0.073110 6.80980 9.86294 0.59238 0.032408 0.030237 -0.062372 0.77378 1.53580 0.87528 -0.099790 0.033632 0.020875 0.55118 14.59289 1.09501 -0.036772 -0.056388 0.162100 2.19301 2.01990 0.53115 -0.069741 -0.040914 0.013892 1.75725 15.09437 0.31601 0.098828 -0.242264 -0.030643 7.59241 1.82094 4.41043 -0.034519 0.043618 -0.008362 7.61002 14.11741 3.90781 -0.067041 0.063622 0.026122 6.98801 2.67611 3.29447 -0.048128 0.055292 -0.040732 7.39064 12.96613 2.85018 -0.100450 -0.017129 -0.007707 5.84237 0.03158 6.18977 -0.074255 0.062419 0.094840 4.47439 -0.31467 6.86589 -0.184760 0.042982 -0.045390 ----------------------------------------------------------------------------------- total drift: 0.116309 0.159304 -0.071000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1447618200 eV energy without entropy= -674.1447618200 energy(sigma->0) = -674.14476182 d Force = 0.1475795E+00[ 0.889E-01, 0.206E+00] d Energy = 0.1478802E+00-0.301E-03 d Force = 0.2482819E+02[ 0.252E+02, 0.245E+02] d Ewald = 0.2482735E+02 0.836E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.147880 1 .order -0.147579 -0.206302 -0.088857 (g-gl).g = 0.590E+00 g.g = 0.606E+00 gl.gl = 0.772E+00 g(Force) = 0.606E+00 g(Stress)= 0.000E+00 ortho = 0.217E-01 gamma = 0.76477 trial = 0.33127 opt step = 0.58190 (harmonic = 0.58190) maximal distance =0.06459101 next E = -674.178074 (d E = -0.18119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1349693E-01 (-0.2761300E+01) number of electron 560.0000044 magnetization augmentation part 34.6890921 magnetization free energy = -0.664777470623E+03 energy without entropy= -0.664777470623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6399233E-01 (-0.7193058E-01) number of electron 560.0000044 magnetization augmentation part 34.6896401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 0.9648 free energy = -0.664841462955E+03 energy without entropy= -0.664841462955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4325183E-02 (-0.1656223E-02) number of electron 560.0000044 magnetization augmentation part 34.6867647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 1.0601 1.6556 free energy = -0.664837137772E+03 energy without entropy= -0.664837137772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1419159E-02 (-0.1009501E-02) number of electron 560.0000044 magnetization augmentation part 34.6863413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.0557 0.9547 0.9547 free energy = -0.664835718613E+03 energy without entropy= -0.664835718613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3053355E-04 (-0.1907418E-03) number of electron 560.0000044 magnetization augmentation part 34.6859819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.4080 1.0395 1.0395 0.8263 free energy = -0.664835749146E+03 energy without entropy= -0.664835749146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9974132E-04 (-0.4857617E-04) number of electron 560.0000044 magnetization augmentation part 34.6859819 magnetization free energy = -0.664835848888E+03 energy without entropy= -0.664835848888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3172 2 -39.0732 3 -38.6705 4 -38.2220 5 -38.5074 6 -38.5853 7 -38.9475 8 -38.8817 9 -42.7243 10 -42.8312 11 -43.7630 12 -43.4609 13 -44.7505 14 -44.0447 15 -44.1592 16 -44.8542 17 -98.2755 18 -97.7035 19 -98.9553 20 -98.2503 21 -99.4921 22 -98.7397 23 -98.1103 24 -97.8473 25 -97.9193 26 -97.2290 27 -96.6841 28 -97.1544 29 -96.7860 30 -96.7259 31 -96.9727 32 -96.9387 33 -78.9188 34 -77.5382 35 -77.7603 36 -77.5357 37 -78.4263 38 -77.0871 39 -77.4708 40 -77.2155 41 -78.4979 42 -78.1756 43 -78.5047 44 -78.2594 45 -78.0080 46 -77.5851 47 -78.3355 48 -77.7180 49 -79.5701 50 -79.8483 51 -78.7901 52 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XC(G=0): -4.2121 alpha+bet : -3.3226 Fermi energy: -3.2778721028 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0541 2.00000 2 -31.8109 2.00000 3 -31.6627 2.00000 4 -31.6183 2.00000 5 -31.4153 2.00000 6 -31.3068 2.00000 7 -31.2309 2.00000 8 -30.9483 2.00000 9 -27.8856 2.00000 10 -27.3835 2.00000 11 -27.2570 2.00000 12 -26.7291 2.00000 13 -26.7199 2.00000 14 -26.5217 2.00000 15 -26.3070 2.00000 16 -26.1880 2.00000 17 -24.6111 2.00000 18 -24.2030 2.00000 19 -24.1853 2.00000 20 -24.1464 2.00000 21 -24.1299 2.00000 22 -24.0186 2.00000 23 -23.9955 2.00000 24 -23.7324 2.00000 25 -23.7077 2.00000 26 -23.6885 2.00000 27 -23.5824 2.00000 28 -23.5062 2.00000 29 -23.4711 2.00000 30 -23.4174 2.00000 31 -23.3763 2.00000 32 -23.2995 2.00000 33 -23.2875 2.00000 34 -23.2018 2.00000 35 -23.1898 2.00000 36 -23.1544 2.00000 37 -23.1531 2.00000 38 -23.0616 2.00000 39 -22.9541 2.00000 40 -22.8941 2.00000 41 -22.7974 2.00000 42 -22.6777 2.00000 43 -22.6346 2.00000 44 -22.5632 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0.00000 294 2.6504 0.00000 295 2.6886 0.00000 296 2.7254 0.00000 297 2.8154 0.00000 298 2.8670 0.00000 299 2.8822 0.00000 300 2.9544 0.00000 301 2.9783 0.00000 302 3.0592 0.00000 303 3.0917 0.00000 304 3.1827 0.00000 305 3.1943 0.00000 306 3.2406 0.00000 307 3.2593 0.00000 308 3.3071 0.00000 309 3.3366 0.00000 310 3.3831 0.00000 311 3.3995 0.00000 312 3.4667 0.00000 313 3.4967 0.00000 314 3.5401 0.00000 315 3.5734 0.00000 316 3.6096 0.00000 317 3.6878 0.00000 318 3.7184 0.00000 319 3.7552 0.00000 320 3.7750 0.00000 321 3.7863 0.00000 322 3.8215 0.00000 323 3.8578 0.00000 324 3.8997 0.00000 325 3.9214 0.00000 326 3.9575 0.00000 327 3.9982 0.00000 328 4.0147 0.00000 329 4.0637 0.00000 330 4.1065 0.00000 331 4.1158 0.00000 332 4.1425 0.00000 333 4.1747 0.00000 334 4.1917 0.00000 335 4.2281 0.00000 336 4.2597 0.00000 337 4.2765 0.00000 338 4.2960 0.00000 339 4.3162 0.00000 340 4.3595 0.00000 341 4.3751 0.00000 342 4.4048 0.00000 343 4.4143 0.00000 344 4.4544 0.00000 345 4.4748 0.00000 346 4.4923 0.00000 347 4.5302 0.00000 348 4.5586 0.00000 349 4.5689 0.00000 350 4.6296 0.00000 351 4.6355 0.00000 352 4.6854 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0541 2.00000 2 -31.8109 2.00000 3 -31.6627 2.00000 4 -31.6183 2.00000 5 -31.4153 2.00000 6 -31.3068 2.00000 7 -31.2309 2.00000 8 -30.9483 2.00000 9 -27.8856 2.00000 10 -27.3835 2.00000 11 -27.2570 2.00000 12 -26.7291 2.00000 13 -26.7199 2.00000 14 -26.5217 2.00000 15 -26.3071 2.00000 16 -26.1880 2.00000 17 -24.6112 2.00000 18 -24.2045 2.00000 19 -24.1840 2.00000 20 -24.1465 2.00000 21 -24.1298 2.00000 22 -24.0186 2.00000 23 -23.9956 2.00000 24 -23.7326 2.00000 25 -23.7078 2.00000 26 -23.6881 2.00000 27 -23.5839 2.00000 28 -23.5038 2.00000 29 -23.4709 2.00000 30 -23.4177 2.00000 31 -23.3765 2.00000 32 -23.3001 2.00000 33 -23.2895 2.00000 34 -23.2027 2.00000 35 -23.1897 2.00000 36 -23.1532 2.00000 37 -23.1511 2.00000 38 -23.0562 2.00000 39 -22.9506 2.00000 40 -22.9021 2.00000 41 -22.7972 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0.072038 2.90802 8.22264 1.42036 0.166151 0.100153 0.217880 3.10212 7.38320 0.10661 0.125118 -0.072608 -0.191277 6.75899 10.59333 5.02087 0.100179 -0.023169 -0.017199 6.86946 5.62408 5.08059 -0.020896 -0.022269 -0.040874 7.69730 10.20357 6.23001 0.030570 0.092520 -0.086173 7.73808 6.02894 6.37982 -0.031182 0.002377 0.014724 2.81262 14.10914 8.83529 -0.045327 0.056644 0.056607 2.88610 1.04957 9.28346 0.094819 0.098121 0.045543 1.44491 14.20634 9.48480 -0.180399 0.044257 -0.065409 1.45798 0.96763 9.81683 0.356708 0.565519 -0.058377 7.73084 10.64178 8.99519 0.195190 0.330220 -0.093509 7.74457 5.26333 9.47633 -0.041136 0.161990 -0.003823 6.30225 9.99827 9.34492 -0.026233 0.021754 -0.077268 6.39134 5.98887 9.55119 -0.063113 -0.073275 0.038693 0.92323 10.06068 6.07835 0.015045 -0.119133 -0.002213 0.77066 6.19723 5.62775 -0.011158 0.152605 0.027162 0.70711 11.30466 7.01328 -0.113896 -0.040646 -0.186650 1.33694 5.18113 6.66444 -0.123329 -0.137270 -0.121385 2.59520 8.13158 3.74815 0.091252 0.057589 0.082254 4.03432 8.47499 3.20612 0.077653 0.025582 -0.073245 6.82087 0.48533 1.08270 -0.075794 0.123432 0.097159 8.00075 -0.40992 0.70411 -0.121853 0.119056 -0.072530 6.07849 -0.55779 8.92178 -0.034769 0.020914 -0.176351 5.50785 0.04292 10.21185 0.001277 -0.472281 0.094616 1.42600 2.58346 4.86641 0.029195 0.066635 -0.105815 1.64948 13.57751 4.73014 -0.125859 -0.112492 -0.169579 0.61092 2.08145 3.60297 0.019512 0.016242 -0.056008 0.70890 14.01117 3.55183 0.089059 -0.042036 0.078622 5.61736 6.17878 1.16934 -0.078515 0.076902 0.050019 5.33231 10.22826 0.71390 0.013517 -0.032641 0.003595 7.02749 6.42288 0.60277 -0.148234 0.018625 -0.087931 6.80680 9.86478 0.58861 0.012455 0.025680 -0.066167 0.77068 1.52817 0.86757 -0.053424 0.093185 -0.036792 0.54541 14.59779 1.09563 -0.057293 -0.037353 0.199306 2.19108 2.01902 0.53120 -0.058440 -0.043515 0.019488 1.74622 15.09903 0.29967 -0.035753 -0.427537 0.027730 7.58972 1.82316 4.41662 -0.043975 0.012863 -0.024887 7.60905 14.11831 3.90593 -0.061141 -0.006798 0.001212 6.99306 2.67402 3.29771 -0.245220 0.007268 -0.338696 7.39696 12.96741 2.84935 -0.228168 -0.073494 -0.310302 5.84182 0.03311 6.19712 -0.160390 0.088902 0.218467 4.47242 -0.31663 6.87027 -0.253631 0.011205 -0.057747 ----------------------------------------------------------------------------------- total drift: 0.136890 0.171369 -0.091536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1810107641 eV energy without entropy= -674.1810107641 energy(sigma->0) = -674.18101076 d Force = 0.3486574E-01[ 0.250E-02, 0.672E-01] d Energy = 0.3624894E-01-0.138E-02 d Force = 0.1926341E+02[ 0.195E+02, 0.191E+02] d Ewald = 0.1926324E+02 0.167E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2737570E-01 (-0.6325652E+01) number of electron 560.0000064 magnetization augmentation part 34.6725622 magnetization free energy = -0.664863124851E+03 energy without entropy= -0.664863124851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1469850E+00 (-0.1672048E+00) number of electron 560.0000064 magnetization augmentation part 34.6840420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 0.8864 free energy = -0.665010109837E+03 energy without entropy= -0.665010109837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9065558E-02 (-0.3665114E-02) number of electron 560.0000064 magnetization augmentation part 34.6708441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 1.1130 1.6094 free energy = -0.665001044279E+03 energy without entropy= -0.665001044279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3544307E-02 (-0.2767287E-02) number of electron 560.0000064 magnetization augmentation part 34.6635514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.0819 1.0062 1.0062 free energy = -0.664997499972E+03 energy without entropy= -0.664997499972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1544499E-03 (-0.5299056E-03) number of electron 560.0000064 magnetization augmentation part 34.6650225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.4900 1.0776 1.0776 0.8095 free energy = -0.664997345523E+03 energy without entropy= -0.664997345523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1470344E-03 (-0.1303344E-03) number of electron 560.0000064 magnetization augmentation part 34.6654276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.5425 0.9503 0.9503 1.1149 1.1149 free energy = -0.664997492557E+03 energy without entropy= -0.664997492557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.7601253E-04 (-0.1294424E-04) number of electron 560.0000064 magnetization augmentation part 34.6654276 magnetization free energy = -0.664997568569E+03 energy without entropy= -0.664997568569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2978 2 -39.0772 3 -38.6172 4 -38.2369 5 -38.4780 6 -38.5608 7 -38.9650 8 -38.8738 9 -42.6522 10 -42.8163 11 -43.7967 12 -43.5305 13 -44.6887 14 -44.0083 15 -44.0757 16 -44.7609 17 -98.2906 18 -97.7025 19 -98.8917 20 -98.2919 21 -99.4792 22 -98.7559 23 -98.1094 24 -97.8574 25 -97.9554 26 -97.2409 27 -96.6610 28 -97.1208 29 -96.7624 30 -96.7108 31 -97.0104 32 -96.9508 33 -78.8686 34 -77.5888 35 -77.8493 36 -77.5284 37 -78.3346 38 -77.0922 39 -77.5364 40 -77.2166 41 -78.4701 42 -78.2287 43 -78.4180 44 -78.2667 45 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----------------------------------------------------------------------------------------------- 0.364E+02 0.395E+02 -.485E+02 -.995E-13 -.448E-12 -.656E-11 -.364E+02 -.394E+02 0.479E+02 0.223E-01 0.296E-01 0.569E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14947 8.15383 3.75910 0.014239 0.045503 -0.013994 5.23840 7.86650 6.26601 0.006863 -0.039445 -0.012896 5.73471 13.15538 5.83359 -0.000250 0.099357 -0.111482 5.56401 2.99719 6.30475 -0.029866 -0.044796 -0.028279 0.01599 0.06192 6.26305 0.063308 -0.115317 -0.009573 3.65751 -0.18331 3.59650 0.029628 0.030194 -0.083129 2.84381 5.12605 3.74661 0.059492 -0.184406 -0.003895 2.95970 11.13499 4.31531 0.082545 0.019831 -0.067650 9.04958 12.05690 4.84150 0.001972 0.069165 0.033462 8.91793 4.00381 5.02368 -0.030703 -0.055859 -0.031908 2.39872 12.72585 1.12192 -0.092327 0.079462 0.038542 1.59237 3.19332 8.52569 0.117236 -0.178245 -0.249018 0.66424 7.77139 0.87593 -0.088107 0.058320 -0.116314 2.67745 8.29163 8.40121 -0.141478 -0.275798 -0.053325 6.56098 4.04374 1.08787 -0.005529 0.258243 0.169135 6.02399 12.61966 9.43632 -0.105820 0.019191 -0.053845 8.63941 13.27608 7.87302 0.053155 0.501055 -0.170906 8.51056 2.74456 8.05131 -0.060759 -0.014088 0.199887 3.93522 10.62795 8.16343 -0.230931 -0.041384 -0.032549 3.66502 5.33553 7.95118 0.103303 -0.045070 -0.006051 -0.34842 5.51293 1.85329 0.030202 -0.130024 -0.006353 0.05531 10.82330 1.92959 0.021520 -0.299736 -0.194072 4.56408 2.62413 2.06601 -0.107978 -0.078116 -0.031963 4.80355 12.99243 1.98573 0.090267 -0.042007 0.271961 2.08295 8.15437 5.85479 -0.015036 0.039311 0.063372 8.16972 8.30484 6.90526 0.008496 -0.171069 -0.056105 2.80706 14.33437 6.21905 -0.010698 -0.061373 0.021069 2.44441 2.21795 6.47692 0.095431 -0.166002 0.234533 6.80239 -0.14270 4.42163 0.017532 0.028625 0.178767 0.51718 -0.07259 2.92294 -0.013961 -0.003818 0.082062 5.87813 5.98785 3.42549 -0.037857 -0.033354 0.098151 5.57874 9.62681 3.73606 0.006496 0.045037 0.084759 4.32101 11.80446 9.00258 0.058758 0.229884 0.216842 4.31858 4.28048 8.71191 0.098716 0.023781 0.262352 9.06388 11.93825 8.31216 0.144208 -0.497135 0.161420 9.34604 3.93888 8.49069 0.145399 -0.050346 0.036933 7.12756 13.41603 8.13146 0.229154 0.023707 -0.024395 7.13606 2.89795 8.49661 -0.072367 -0.080331 0.048984 9.33687 14.36635 8.55048 -0.128387 -0.152308 -0.012074 9.20730 1.53335 8.55854 0.079937 0.053920 0.047933 4.64085 9.36862 8.63833 -0.024693 0.201097 -0.071656 3.84765 6.70585 8.57247 -0.093129 0.064043 0.055366 2.48500 10.30978 8.38269 0.042011 0.141635 0.014702 2.16228 5.06522 7.99730 -0.150480 -0.000310 0.058395 8.79580 13.41245 6.38707 -0.070286 0.037103 -0.068665 8.57652 2.68761 6.53910 0.042230 0.036249 -0.152022 4.24367 10.89046 6.75828 0.121929 0.014643 -0.115521 4.13522 5.40710 6.55520 -0.165439 0.025597 -0.293512 0.75713 7.89853 8.90229 -0.084535 -0.013057 0.073915 2.56409 8.10002 0.46088 0.141461 -0.072999 0.120568 7.45028 10.97283 5.64049 -0.017839 -0.111941 -0.020864 7.46204 5.27615 5.81674 0.094028 -0.009207 -0.079586 2.39282 14.39520 9.67615 -0.159884 0.130263 -0.069190 2.20551 1.60349 9.69830 0.065322 -0.049496 -0.031947 6.91318 10.77192 9.53291 0.028225 0.047688 0.186463 7.34877 6.13269 9.67164 -0.064658 -0.050836 -0.114031 0.78073 11.03314 6.06283 -0.012261 0.063489 0.086613 0.82747 5.24424 5.78393 -0.102891 0.014816 -0.021588 3.16376 8.06204 2.93858 -0.098077 -0.083269 0.130743 4.45343 3.94139 1.33996 -0.014351 0.007778 -0.045394 4.10615 11.67895 1.64184 0.051853 0.065355 -0.200926 8.58881 4.34639 1.23912 -0.126726 0.013275 -0.035171 8.83979 11.86731 1.36056 0.004362 -0.163531 -0.155276 1.06727 5.75393 1.41168 -0.161257 -0.079426 -0.018831 1.52153 11.12679 1.77907 -0.036252 -0.049174 -0.128727 8.56280 6.79344 1.34981 0.001318 0.078527 0.052944 9.43665 9.47771 1.24721 -0.019909 0.109317 0.210858 3.84803 1.54443 1.38841 0.143002 0.050872 0.064295 3.90269 14.00530 1.28142 0.118732 0.292629 0.040537 6.10068 2.36443 1.97136 -0.045422 -0.141782 0.031260 6.18134 13.04098 1.52829 0.001186 0.036316 -0.050780 9.19679 5.45078 3.32363 -0.076878 0.081361 0.169053 9.39763 10.58941 3.38445 -0.001570 -0.039382 0.215973 4.18185 2.74170 3.48597 0.108640 -0.053463 -0.005544 4.66033 13.21940 3.44969 -0.016702 -0.044202 -0.045283 7.55989 0.41358 0.43289 -0.086412 0.043124 -0.004526 5.75331 -0.84519 9.80773 0.088618 -0.199611 -0.165700 0.82668 2.89860 4.12018 -0.042855 0.020743 0.004366 1.07796 13.18424 3.98707 0.105810 0.433705 0.337793 6.19776 5.89442 0.42596 0.088935 0.207480 -0.124728 5.92249 9.56152 0.29697 -0.038134 0.043365 0.108104 1.26136 2.06925 0.21867 -0.080788 -0.166249 0.003661 1.23680 14.27272 0.48491 -0.094028 0.053025 -0.133379 7.53419 2.76720 4.12115 0.224910 0.210106 0.287988 7.76870 13.15022 3.73918 0.206420 0.126139 0.218039 5.28567 0.20864 7.02416 0.082503 -0.268323 0.103220 0.10893 7.65831 8.18144 0.134998 0.042024 0.010071 0.20323 8.47971 9.45547 0.229285 -0.055411 0.120033 2.91535 8.22724 1.42171 -0.033523 0.032069 -0.166320 3.11491 7.37916 0.10107 -0.062473 0.128334 -0.098451 6.76147 10.59347 5.01854 0.120097 -0.001289 -0.000997 6.87072 5.62368 5.08324 0.028883 -0.043644 0.011476 7.69852 10.21133 6.22913 0.039746 0.071436 -0.069438 7.73859 6.02805 6.38630 -0.025495 -0.001014 -0.004251 2.81920 14.11686 8.84366 0.002463 0.028399 -0.033716 2.89875 1.02423 9.32349 0.065019 0.110472 0.014976 1.44394 14.21019 9.48315 0.107752 0.112114 -0.008750 1.47136 0.97066 9.84026 -0.163284 0.115183 -0.011430 7.73713 10.66030 8.99844 -0.108619 0.391387 0.100746 7.74762 5.25975 9.48395 0.024706 0.031763 -0.041236 6.30561 10.01527 9.35110 -0.060158 -0.015552 -0.086543 6.39214 5.97804 9.56295 0.036168 -0.055783 0.048087 0.92427 10.06096 6.07827 0.001925 -0.019340 -0.005278 0.76494 6.20522 5.62185 -0.006879 0.045404 0.061498 0.69316 11.30101 7.01330 -0.085099 -0.010086 -0.099245 1.33891 5.18526 6.65817 -0.133302 -0.132144 -0.103865 2.60602 8.13709 3.74966 0.115704 0.049570 -0.005236 4.04199 8.47968 3.19786 0.037668 0.008094 -0.084467 6.82643 0.50422 1.07161 0.108985 0.098087 -0.045250 7.99833 -0.40953 0.70015 -0.032635 -0.081244 0.005505 6.06919 -0.56815 8.91791 -0.089959 -0.031746 -0.052110 5.50934 0.00344 10.22998 0.000477 -0.474365 0.088106 1.42719 2.58946 4.86195 0.023888 0.065928 -0.118958 1.65682 13.57637 4.72810 -0.212288 -0.158037 -0.237530 0.61200 2.08866 3.59884 0.009685 0.017068 -0.059129 0.71129 14.01328 3.55022 0.106343 -0.119355 0.137805 5.61145 6.19709 1.16289 0.056540 0.037799 -0.113933 5.32357 10.22403 0.70553 0.047292 -0.039209 0.003449 7.02507 6.42255 0.59053 -0.122308 0.087127 -0.080770 6.80280 9.86784 0.58209 -0.026042 0.029325 -0.062374 0.76534 1.51912 0.85604 -0.029148 0.118797 -0.049019 0.53623 14.60400 1.10018 0.118680 -0.063047 0.075509 2.18729 2.01698 0.53163 0.047586 -0.060437 0.064366 1.73002 15.09773 0.27718 0.020559 -0.248331 0.016597 7.58511 1.82653 4.42489 -0.032756 -0.014953 -0.018348 7.60655 14.11945 3.90330 -0.041718 -0.078661 -0.010491 6.99566 2.67121 3.29603 -0.175708 0.006789 -0.253730 7.40166 12.96785 2.84249 -0.211236 -0.060891 -0.236968 5.83810 0.03689 6.21150 -0.074039 0.055138 0.114993 4.46499 -0.31918 6.87537 -0.019624 0.164186 -0.017777 ----------------------------------------------------------------------------------- total drift: 0.004670 0.103888 -0.104758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3325475608 eV energy without entropy= -674.3325475608 energy(sigma->0) = -674.33254756 d Force = 0.1512357E+00[ 0.862E-01, 0.216E+00] d Energy = 0.1515368E+00-0.301E-03 d Force = 0.7201736E+02[ 0.724E+02, 0.716E+02] d Ewald = 0.7201657E+02 0.792E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.151537 1 .order -0.151236 -0.216233 -0.086238 (g-gl).g = 0.561E+00 g.g = 0.558E+00 gl.gl = 0.606E+00 g(Force) = 0.558E+00 g(Stress)= 0.000E+00 ortho = 0.999E-02 gamma = 0.92570 trial = 0.38140 opt step = 0.63442 (harmonic = 0.63442) maximal distance =0.06658177 next E = -674.360852 (d E = -0.17984) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2249652E-01 (-0.2783622E+01) number of electron 560.0000047 magnetization augmentation part 34.6541009 magnetization free energy = -0.664974996039E+03 energy without entropy= -0.664974996039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6388781E-01 (-0.7296517E-01) number of electron 560.0000047 magnetization augmentation part 34.6613091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 0.8960 free energy = -0.665038883848E+03 energy without entropy= -0.665038883848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4072650E-02 (-0.1593717E-02) number of electron 560.0000047 magnetization augmentation part 34.6541862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 1.0894 1.6521 free energy = -0.665034811199E+03 energy without entropy= -0.665034811199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1602931E-02 (-0.1215495E-02) number of electron 560.0000047 magnetization augmentation part 34.6496976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.0718 0.9787 0.9787 free energy = -0.665033208268E+03 energy without entropy= -0.665033208268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4080374E-04 (-0.2298081E-03) number of electron 560.0000047 magnetization augmentation part 34.6505711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.4518 1.0678 1.0678 0.8046 free energy = -0.665033167464E+03 energy without entropy= -0.665033167464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8992734E-04 (-0.6473384E-04) number of electron 560.0000047 magnetization augmentation part 34.6505711 magnetization free energy = -0.665033257392E+03 energy without entropy= -0.665033257392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2848 2 -39.0801 3 -38.5772 4 -38.2476 5 -38.4574 6 -38.5431 7 -38.9781 8 -38.8685 9 -42.6017 10 -42.8055 11 -43.8232 12 -43.5785 13 -44.6504 14 -43.9805 15 -44.0190 16 -44.6927 17 -98.2981 18 -97.7028 19 -98.8462 20 -98.3206 21 -99.4707 22 -98.7720 23 -98.1079 24 -97.8662 25 -97.9794 26 -97.2468 27 -96.6438 28 -97.0983 29 -96.7447 30 -96.6995 31 -97.0367 32 -96.9595 33 -78.8333 34 -77.6186 35 -77.9063 36 -77.5227 37 -78.2698 38 -77.0961 39 -77.5775 40 -77.2198 41 -78.4523 42 -78.2680 43 -78.3505 44 -78.2766 45 -77.9281 46 -77.5683 47 -78.1918 48 -77.7916 49 -79.5372 50 -79.7440 51 -78.7477 52 -78.9295 53 -77.2855 54 -79.5809 55 -79.5369 56 -77.1729 57 -78.9571 58 -78.8226 59 -79.2674 60 -77.7865 61 -77.6450 62 -79.1101 63 -77.9257 64 -78.9486 65 -78.5909 66 -79.2207 67 -78.7239 68 -77.5411 69 -77.6433 70 -78.0998 71 -77.3894 72 -78.9891 73 -78.3654 74 -77.6824 75 -77.3723 76 -77.0285 77 -78.6902 78 -78.5872 79 -78.7704 80 -79.3237 81 -77.1984 82 -76.7060 83 -79.5695 84 -78.3745 85 -78.2926 86 -77.8022 87 -42.5151 88 -43.4194 89 -42.3341 90 -43.6197 91 -42.0165 92 -42.1076 93 -42.2109 94 -42.5852 95 -41.3099 96 -43.1503 97 -40.9001 98 -43.1165 99 -42.7810 100 -41.0099 101 -42.8418 102 -41.2017 103 -42.5871 104 -42.7903 105 -42.2041 106 -41.6761 107 -43.0225 108 -42.1961 109 -40.8943 110 -41.2902 111 -42.0252 112 -42.6326 113 -41.8026 114 -41.7809 115 -42.0845 116 -41.9430 117 -42.8326 118 -40.9454 119 -42.6313 120 -41.2975 121 -40.7482 122 -42.7946 123 -40.5571 124 -43.1114 125 -41.8930 126 -41.6212 127 -41.7047 128 -41.5314 129 -41.3628 130 -41.4879 E-fermi : -3.1667 XC(G=0): -4.2018 alpha+bet : -3.3226 Fermi energy: -3.1667393184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0240 2.00000 2 -31.8190 2.00000 3 -31.6924 2.00000 4 -31.6043 2.00000 5 -31.3234 2.00000 6 -31.2650 2.00000 7 -31.1813 2.00000 8 -30.9731 2.00000 9 -27.8449 2.00000 10 -27.2576 2.00000 11 -27.1003 2.00000 12 -26.7585 2.00000 13 -26.6601 2.00000 14 -26.5128 2.00000 15 -26.3109 2.00000 16 -26.1482 2.00000 17 -24.4227 2.00000 18 -24.2521 2.00000 19 -24.1563 2.00000 20 -24.1433 2.00000 21 -24.0914 2.00000 22 -24.0716 2.00000 23 -23.8945 2.00000 24 -23.7277 2.00000 25 -23.7111 2.00000 26 -23.6485 2.00000 27 -23.5663 2.00000 28 -23.4766 2.00000 29 -23.3874 2.00000 30 -23.3503 2.00000 31 -23.2859 2.00000 32 -23.2734 2.00000 33 -23.2444 2.00000 34 -23.2427 2.00000 35 -23.1073 2.00000 36 -23.0539 2.00000 37 -23.0267 2.00000 38 -23.0225 2.00000 39 -22.8889 2.00000 40 -22.8266 2.00000 41 -22.7487 2.00000 42 -22.6931 2.00000 43 -22.6022 2.00000 44 -22.5688 2.00000 45 -22.5664 2.00000 46 -22.4563 2.00000 47 -22.4175 2.00000 48 -22.4120 2.00000 49 -22.3998 2.00000 50 -22.3574 2.00000 51 -22.3388 2.00000 52 -22.0766 2.00000 53 -22.0578 2.00000 54 -22.0122 2.00000 55 -21.9682 2.00000 56 -21.9286 2.00000 57 -21.9134 2.00000 58 -21.8478 2.00000 59 -21.8210 2.00000 60 -21.7753 2.00000 61 -21.7324 2.00000 62 -21.3960 2.00000 63 -17.5940 2.00000 64 -16.9055 2.00000 65 -16.7994 2.00000 66 -16.7830 2.00000 67 -16.6685 2.00000 68 -16.4155 2.00000 69 -16.2626 2.00000 70 -16.2500 2.00000 71 -15.5697 2.00000 72 -15.5093 2.00000 73 -15.4822 2.00000 74 -15.3927 2.00000 75 -15.2843 2.00000 76 -15.2750 2.00000 77 -15.2295 2.00000 78 -15.1925 2.00000 79 -15.1901 2.00000 80 -15.1545 2.00000 81 -15.1340 2.00000 82 -15.0705 2.00000 83 -14.8901 2.00000 84 -14.8652 2.00000 85 -14.8359 2.00000 86 -14.7891 2.00000 87 -14.7537 2.00000 88 -14.7264 2.00000 89 -14.7083 2.00000 90 -14.6755 2.00000 91 -14.6610 2.00000 92 -14.5203 2.00000 93 -14.4879 2.00000 94 -14.4664 2.00000 95 -13.5493 2.00000 96 -13.1229 2.00000 97 -12.9786 2.00000 98 -12.6437 2.00000 99 -12.6298 2.00000 100 -12.2905 2.00000 101 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14928 8.15739 3.75991 0.021308 0.047111 -0.022872 5.24530 7.86188 6.26782 0.017672 -0.026515 -0.006719 5.73774 13.15689 5.83393 -0.002853 0.097368 -0.111544 5.56544 2.99418 6.31070 -0.026023 -0.038543 -0.031000 0.01428 0.05911 6.26196 0.068482 -0.111846 -0.013653 3.65849 -0.18853 3.59077 0.027162 0.028812 -0.066820 2.84416 5.12594 3.74623 0.049676 -0.184934 -0.010978 2.96144 11.13053 4.31724 0.079567 0.033550 -0.061447 9.05130 12.05894 4.84063 -0.004882 0.050687 0.009054 8.91812 4.00320 5.02261 -0.033446 -0.047957 -0.019474 2.40007 12.73694 1.12128 -0.123810 0.074355 0.046674 1.59958 3.18512 8.53113 0.070424 -0.165113 -0.361481 0.66617 7.76694 0.87769 -0.068675 -0.005097 -0.149076 2.66468 8.28459 8.38219 -0.182894 -0.116427 -0.030718 6.55025 4.05570 1.10214 0.025669 0.226425 0.151018 6.01357 12.62935 9.43677 -0.125521 0.028354 -0.012366 8.64506 13.27276 7.87585 -0.360793 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0.259897 0.010209 ----------------------------------------------------------------------------------- total drift: 0.061988 0.110652 -0.086181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3614548764 eV energy without entropy= -674.3614548764 energy(sigma->0) = -674.36145488 d Force = 0.2830768E-01[-0.595E-03, 0.572E-01] d Energy = 0.2890732E-01-0.600E-03 d Force = 0.4825228E+02[ 0.484E+02, 0.481E+02] d Ewald = 0.4825219E+02 0.908E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1683863E-01 (-0.7514172E+01) number of electron 560.0000054 magnetization augmentation part 34.6610338 magnetization free energy = -0.665016328833E+03 energy without entropy= -0.665016328833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1750950E+00 (-0.1938819E+00) number of electron 560.0000054 magnetization augmentation part 34.6731737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.665191423838E+03 energy without entropy= -0.665191423838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1143778E-01 (-0.4232612E-02) number of electron 560.0000054 magnetization augmentation part 34.6573295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 1.0587 1.7640 free energy = -0.665179986055E+03 energy without entropy= -0.665179986055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3911320E-02 (-0.2807036E-02) number of electron 560.0000054 magnetization augmentation part 34.6506798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.1555 0.9868 0.9868 free energy = -0.665176074735E+03 energy without entropy= -0.665176074735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3884076E-04 (-0.5384219E-03) number of electron 560.0000054 magnetization augmentation part 34.6525732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.4099 1.0764 1.0764 0.8061 free energy = -0.665176035894E+03 energy without entropy= -0.665176035894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6923369E-04 (-0.1382702E-03) number of electron 560.0000054 magnetization augmentation part 34.6527821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 2.4922 1.0743 1.0743 0.9826 0.9826 free energy = -0.665176105128E+03 energy without entropy= -0.665176105128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5726749E-04 (-0.1427173E-04) number of electron 560.0000054 magnetization augmentation part 34.6527821 magnetization free energy = -0.665176162395E+03 energy without entropy= -0.665176162395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2593 2 -39.0652 3 -38.5619 4 -38.2640 5 -38.4458 6 -38.5420 7 -38.9897 8 -38.8769 9 -42.5954 10 -42.7556 11 -43.8334 12 -43.6213 13 -44.6519 14 -43.9473 15 -43.9849 16 -44.5929 17 -98.2820 18 -97.7067 19 -98.7731 20 -98.3556 21 -99.4767 22 -98.7724 23 -98.1257 24 -97.8888 25 -98.0017 26 -97.2156 27 -96.5988 28 -97.0702 29 -96.7448 30 -96.6858 31 -97.0612 32 -96.9685 33 -78.6917 34 -77.6695 35 -77.6893 36 -77.5178 37 -78.2603 38 -77.1363 39 -77.6451 40 -77.2298 41 -78.3730 42 -78.2958 43 -78.3428 44 -78.2761 45 -77.9849 46 -77.5224 47 -78.1182 48 -77.8229 49 -79.5256 50 -79.7627 51 -78.7396 52 -78.9029 53 -77.3141 54 -79.6264 55 -79.4114 56 -77.1868 57 -78.9079 58 -78.8051 59 -79.2764 60 -77.8106 61 -77.6459 62 -79.1490 63 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0.80882 Kinetic 10200.44788 10223.56865 10265.48239 -17.84048 -53.48313 -2.18922 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56876 -10.24797 -7.94295 0.38659 -0.10265 0.42711 ------------------------------------------------------------------------------------- Total 2.15066 -8.59868 -2.69643 -0.80500 -2.14358 0.85551 in kB 0.97179 -3.88539 -1.21840 -0.36375 -0.96859 0.38657 external pressure = -1.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14945 8.16373 3.76065 0.024028 0.019718 -0.031724 5.25606 7.85436 6.27039 0.028879 -0.004354 0.011844 5.74225 13.16118 5.83212 -0.012251 0.082038 -0.080415 5.56704 2.98885 6.31902 -0.021867 -0.029519 -0.040795 0.01314 0.05255 6.26003 0.080326 -0.076281 -0.022558 3.66052 -0.19579 3.58076 0.023111 0.041146 -0.036550 2.84573 5.12193 3.74544 0.039114 -0.175527 -0.011611 2.96572 11.12453 4.31886 0.064668 0.043705 -0.051243 9.05380 12.06307 4.83953 0.011314 -0.007395 0.007416 8.91770 4.00129 5.02060 -0.025095 0.002745 0.015937 2.39951 12.75519 1.12128 -0.097219 0.025057 0.057281 1.61190 3.16934 8.53178 0.005620 -0.135219 -0.475893 0.66764 7.76013 0.87723 -0.067175 -0.036115 -0.161029 2.64165 8.27156 8.35292 -0.246593 0.085503 0.004461 6.53462 4.07843 1.12676 0.030900 0.143496 0.155099 5.99527 12.64454 9.43718 -0.030697 0.056712 -0.002212 8.64604 13.28263 7.87025 -0.221810 -0.817715 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----------------------------------------------------------------------------------- total drift: 0.082946 0.172075 -0.091580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.4964659975 eV energy without entropy= -674.4964659975 energy(sigma->0) = -674.49646600 d Force = 0.1349376E+00[ 0.630E-01, 0.207E+00] d Energy = 0.1350111E+00-0.735E-04 d Force = 0.5238797E+02[ 0.528E+02, 0.519E+02] d Ewald = 0.5238629E+02 0.168E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.135011 1 .order -0.134938 -0.206863 -0.063013 (g-gl).g = 0.492E+00 g.g = 0.481E+00 gl.gl = 0.558E+00 g(Force) = 0.481E+00 g(Stress)= 0.000E+00 ortho =-0.235E-02 gamma = 0.88178 trial = 0.43200 opt step = 0.62124 (harmonic = 0.62124) maximal distance =0.05789761 next E = -674.510194 (d E = -0.14874) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1230458E-01 (-0.1444205E+01) number of electron 560.0000067 magnetization augmentation part 34.6552474 magnetization free energy = -0.665163800543E+03 energy without entropy= -0.665163800543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3269490E-01 (-0.3647135E-01) number of electron 560.0000067 magnetization augmentation part 34.6591649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.665196495441E+03 energy without entropy= -0.665196495441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2196227E-02 (-0.7944230E-03) number of electron 560.0000067 magnetization augmentation part 34.6544289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 1.0441 1.8034 free energy = -0.665194299213E+03 energy without entropy= -0.665194299213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7114416E-03 (-0.5353793E-03) number of electron 560.0000067 magnetization augmentation part 34.6521677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.1251 0.9600 0.9600 free energy = -0.665193587772E+03 energy without entropy= -0.665193587772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4773189E-04 (-0.1061589E-03) number of electron 560.0000067 magnetization augmentation part 34.6528388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.3254 1.0602 1.0602 0.8184 free energy = -0.665193635504E+03 energy without entropy= -0.665193635504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5873950E-04 (-0.2823130E-04) number of electron 560.0000067 magnetization augmentation part 34.6528388 magnetization free energy = -0.665193694243E+03 energy without entropy= -0.665193694243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251583 Edisp (eV): -9.31685 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102821.03082101999.88448************ 513.42905 210.65549 365.13246 Hartree111983.69825111273.08601************ 313.22505 144.82087 306.89820 E(xc) -2504.93949 -2505.82871 -2504.29428 0.33597 1.49771 1.45964 Local ************************209567.23121 -813.82940 -297.16471 -668.17257 n-local -669.65372 -673.79861 -683.66222 4.77892 -5.26480 -3.69660 augment 154.58013 156.69960 160.94892 -0.53853 -2.91980 0.80336 Kinetic 10199.62640 10224.15178 10264.94925 -18.40126 -53.24861 -2.13998 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55544 -10.23743 -7.92330 0.39562 -0.09919 0.43331 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5105449731 eV energy without entropy= -674.5105449731 energy(sigma->0) = -674.51054497 d Force = 0.1382954E-01[ 0.569E-04, 0.276E-01] d Energy = 0.1407898E-01-0.249E-03 d Force = 0.2323586E+02[ 0.233E+02, 0.231E+02] d Ewald = 0.2323577E+02 0.886E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1961423E-01 (-0.5924526E+01) number of electron 560.0000089 magnetization augmentation part 34.6740504 magnetization free energy = -0.665213249730E+03 energy without entropy= -0.665213249730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1318797E+00 (-0.1472581E+00) number of electron 560.0000089 magnetization augmentation part 34.6763796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 0.9071 free energy = -0.665345129412E+03 energy without entropy= -0.665345129412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8061290E-02 (-0.3126649E-02) number of electron 560.0000089 magnetization augmentation part 34.6671057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 1.0541 1.6737 free energy = -0.665337068122E+03 energy without entropy= -0.665337068122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2792122E-02 (-0.2137388E-02) number of electron 560.0000089 magnetization augmentation part 34.6653886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.0415 0.9584 0.9584 free energy = -0.665334276000E+03 energy without entropy= -0.665334276000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3828744E-04 (-0.3768335E-03) number of electron 560.0000089 magnetization augmentation part 34.6654689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.3784 1.0411 1.0411 0.8196 free energy = -0.665334314287E+03 energy without entropy= -0.665334314287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1486686E-03 (-0.9514119E-04) number of electron 560.0000089 magnetization augmentation part 34.6651679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 2.4496 0.9759 0.9759 1.0530 1.0530 free energy = -0.665334462956E+03 energy without entropy= -0.665334462956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1066455E-03 (-0.8880668E-05) number of electron 560.0000089 magnetization augmentation part 34.6655205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.6052 1.6764 0.9990 0.9990 1.1307 0.7950 free energy = -0.665334569602E+03 energy without entropy= -0.665334569602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1767729E-03 (-0.8369770E-05) number of electron 560.0000089 magnetization augmentation part 34.6656541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.6385 1.6437 1.3875 1.0209 1.0209 0.9371 0.9371 free energy = -0.665334746374E+03 energy without entropy= -0.665334746374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1181502E-03 (-0.2237803E-05) number of electron 560.0000089 magnetization augmentation part 34.6655971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.6071 2.1732 1.2667 1.2667 1.0162 1.0162 0.8630 0.8630 free energy = -0.665334864525E+03 energy without entropy= -0.665334864525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1132834E-03 (-0.1282960E-05) number of electron 560.0000089 magnetization augmentation part 34.6655868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.6192 2.4034 1.4460 1.4460 0.9811 0.9811 0.9226 0.8546 0.8546 free energy = -0.665334977808E+03 energy without entropy= -0.665334977808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1013078E-03 (-0.7909393E-06) number of electron 560.0000089 magnetization augmentation part 34.6655999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 3.4614 2.5647 1.7528 1.0470 1.0470 1.2941 1.0777 1.0777 0.8175 0.8175 free energy = -0.665335079116E+03 energy without entropy= -0.665335079116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1075430E-03 (-0.9824370E-06) number of electron 560.0000089 magnetization augmentation part 34.6656056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 4.0373 2.6516 1.6314 1.6314 1.0293 1.0293 1.1092 1.1092 0.9090 0.9090 0.7463 free energy = -0.665335186659E+03 energy without entropy= -0.665335186659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4148894E-04 (-0.3907934E-06) number of electron 560.0000089 magnetization augmentation part 34.6656056 magnetization free energy = -0.665335228148E+03 energy without entropy= -0.665335228148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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-51.91914 -1.78552 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53566 -10.24060 -7.89878 0.41614 -0.08400 0.44142 ------------------------------------------------------------------------------------- Total 3.38413 -9.33931 -2.01439 -1.33702 -1.94326 1.19068 in kB 1.52915 -4.22005 -0.91022 -0.60414 -0.87808 0.53802 external pressure = -1.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.153273 -0.045870 -0.040772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6446936129 eV energy without entropy= -674.6446936129 energy(sigma->0) = -674.64469361 d Force = 0.1337511E+00[ 0.929E-01, 0.175E+00] d Energy = 0.1341486E+00-0.398E-03 d Force = 0.3222887E+02[ 0.327E+02, 0.317E+02] d Ewald = 0.3222881E+02 0.635E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.134149 1 .order -0.133751 -0.174554 -0.092948 (g-gl).g = 0.560E+00 g.g = 0.558E+00 gl.gl = 0.481E+00 g(Force) = 0.558E+00 g(Stress)= 0.000E+00 ortho = 0.300E-03 gamma = 1.16385 trial = 0.31251 opt step = 0.66845 (harmonic = 0.66845) maximal distance =0.06914091 next E = -674.697229 (d E = -0.18668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9924016E-01 (-0.7691573E+01) number of electron 560.0000073 magnetization augmentation part 34.6866563 magnetization free energy = -0.665235946498E+03 energy without entropy= -0.665235946498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1723923E+00 (-0.1928952E+00) number of electron 560.0000073 magnetization augmentation part 34.6908775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 0.9046 free energy = -0.665408338819E+03 energy without entropy= -0.665408338819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1065891E-01 (-0.4144592E-02) number of electron 560.0000073 magnetization augmentation part 34.6789448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 1.0505 1.6641 free energy = -0.665397679907E+03 energy without entropy= -0.665397679907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3779004E-02 (-0.2898539E-02) number of electron 560.0000073 magnetization augmentation part 34.6760207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 2.0305 0.9488 0.9488 free energy = -0.665393900903E+03 energy without entropy= -0.665393900903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7979746E-04 (-0.4965339E-03) number of electron 560.0000073 magnetization augmentation part 34.6764986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 2.3718 1.0367 1.0367 0.8199 free energy = -0.665393821105E+03 energy without entropy= -0.665393821105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1179999E-03 (-0.1431689E-03) number of electron 560.0000073 magnetization augmentation part 34.6761334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 2.4430 0.9517 0.9517 1.0453 1.0453 free energy = -0.665393939105E+03 energy without entropy= -0.665393939105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.6225922E-04 (-0.1177254E-04) number of electron 560.0000073 magnetization augmentation part 34.6761334 magnetization free energy = -0.665394001364E+03 energy without entropy= -0.665394001364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2272 2 -39.0290 3 -38.5564 4 -38.3298 5 -38.3824 6 -38.5350 7 -39.0397 8 -38.8936 9 -42.6356 10 -42.7778 11 -43.8949 12 -43.6902 13 -44.5995 14 -43.8236 15 -43.9446 16 -44.5190 17 -98.2410 18 -97.7030 19 -98.6360 20 -98.3724 21 -99.4909 22 -98.7005 23 -98.1442 24 -97.9234 25 -98.0593 26 -97.1949 27 -96.5272 28 -97.0675 29 -96.7935 30 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-3.5413 2.00000 281 0.2177 0.00000 282 0.3896 0.00000 283 1.0756 0.00000 284 1.1275 0.00000 285 1.2700 0.00000 286 1.4567 0.00000 287 1.5756 0.00000 288 1.9249 0.00000 289 2.1547 0.00000 290 2.2928 0.00000 291 2.3580 0.00000 292 2.5286 0.00000 293 2.5511 0.00000 294 2.6179 0.00000 295 2.6450 0.00000 296 2.7721 0.00000 297 2.8101 0.00000 298 2.8369 0.00000 299 2.8821 0.00000 300 2.9312 0.00000 301 3.0265 0.00000 302 3.0809 0.00000 303 3.0959 0.00000 304 3.1722 0.00000 305 3.2123 0.00000 306 3.2589 0.00000 307 3.2896 0.00000 308 3.3118 0.00000 309 3.3361 0.00000 310 3.3853 0.00000 311 3.4008 0.00000 312 3.4435 0.00000 313 3.4910 0.00000 314 3.5587 0.00000 315 3.5773 0.00000 316 3.6187 0.00000 317 3.6650 0.00000 318 3.7022 0.00000 319 3.7484 0.00000 320 3.7870 0.00000 321 3.7924 0.00000 322 3.8213 0.00000 323 3.8886 0.00000 324 3.9078 0.00000 325 3.9669 0.00000 326 3.9722 0.00000 327 4.0217 0.00000 328 4.0277 0.00000 329 4.0888 0.00000 330 4.1174 0.00000 331 4.1251 0.00000 332 4.1606 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4.10340 5.42810 6.53344 -0.112553 -0.252087 0.246130 0.70063 7.89521 8.90660 0.141615 0.075727 0.417136 2.57781 8.06148 0.46031 -0.347499 0.169082 -0.406248 7.45704 10.98594 5.62513 0.175734 0.117074 0.079616 7.48035 5.27691 5.82116 0.066785 -0.100685 0.089335 2.38484 14.47118 9.67309 0.376598 0.187052 0.037473 2.23095 1.57272 9.67649 -0.265317 -0.526517 0.421574 6.91438 10.84812 9.56340 -0.147975 0.149147 0.296102 7.35309 6.11743 9.64742 0.051579 -0.052068 -0.063138 0.78034 11.03383 6.06367 -0.111521 0.332237 0.229659 0.80787 5.27468 5.76351 -0.032846 -0.159571 -0.064104 3.17945 8.08646 2.92844 0.052365 -0.066856 0.042599 4.50053 3.90772 1.31753 -0.380388 0.125367 0.018323 4.10174 11.70052 1.59175 0.136967 0.248317 -0.010834 8.53028 4.36391 1.25650 -0.020519 -0.057160 0.006350 8.83871 11.79377 1.30406 -0.258155 0.062795 -0.072293 1.00754 5.78493 1.39872 0.232855 -0.420631 -0.057342 1.53112 11.15720 1.77896 -0.281178 -0.077719 0.004810 8.50805 6.81209 1.35251 0.212915 -0.234092 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0.53988 0.003190 -0.104954 0.071503 1.67307 15.08601 0.18972 -0.173874 -0.178396 0.096825 7.56540 1.84106 4.45533 0.002418 0.213831 -0.074945 7.59407 14.11767 3.89273 0.027853 -0.045393 -0.008676 7.00436 2.66349 3.28799 0.117719 0.059321 0.194880 7.40789 12.96817 2.81586 -0.045418 0.026718 0.143839 5.82344 0.05380 6.27008 -0.051583 -0.001227 0.182277 4.44302 -0.30730 6.89541 -0.306947 -0.027838 -0.034891 ----------------------------------------------------------------------------------- total drift: 0.145187 0.052924 -0.010654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6953413839 eV energy without entropy= -674.6953413839 energy(sigma->0) = -674.69534138 d Force = 0.5054875E-01[-0.477E-02, 0.106E+00] d Energy = 0.5064777E-01-0.990E-04 d Force = 0.3789056E+02[ 0.385E+02, 0.373E+02] d Ewald = 0.3789110E+02-0.541E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1747899E-01 (-0.6198018E+01) number of electron 560.0000021 magnetization augmentation part 34.6926759 magnetization free energy = -0.665411418091E+03 energy without entropy= -0.665411418091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1383929E+00 (-0.1564203E+00) number of electron 560.0000021 magnetization augmentation part 34.6922519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9236 0.9236 free energy = -0.665549811006E+03 energy without entropy= -0.665549811006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8394022E-02 (-0.3470139E-02) number of electron 560.0000021 magnetization augmentation part 34.6845306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 1.0736 1.5883 free energy = -0.665541416985E+03 energy without entropy= -0.665541416985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2692847E-02 (-0.2210679E-02) number of electron 560.0000021 magnetization augmentation part 34.6837142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 1.9741 0.9583 0.9583 free energy = -0.665538724138E+03 energy without entropy= -0.665538724138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4478990E-04 (-0.3753006E-03) number of electron 560.0000021 magnetization augmentation part 34.6830304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 2.3655 1.0429 1.0429 0.8254 free energy = -0.665538679348E+03 energy without entropy= -0.665538679348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1540091E-03 (-0.1099865E-03) number of electron 560.0000021 magnetization augmentation part 34.6827321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 2.4642 0.9671 0.9671 1.0359 1.0359 free energy = -0.665538833357E+03 energy without entropy= -0.665538833357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.9159349E-04 (-0.1057712E-04) number of electron 560.0000021 magnetization augmentation part 34.6827321 magnetization free energy = -0.665538924951E+03 energy without entropy= -0.665538924951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2117 2 -39.0229 3 -38.5115 4 -38.3624 5 -38.3838 6 -38.5373 7 -39.0508 8 -38.8841 9 -42.5850 10 -42.8023 11 -43.9627 12 -43.7002 13 -44.5933 14 -43.7765 15 -43.9112 16 -44.4475 17 -98.2263 18 -97.7027 19 -98.5792 20 -98.3472 21 -99.4889 22 -98.6759 23 -98.1366 24 -97.9309 25 -98.0812 26 -97.1987 27 -96.5383 28 -97.0979 29 -96.7950 30 -96.7159 31 -97.1880 32 -96.9772 33 -78.5584 34 -77.6679 35 -77.8228 36 -77.4875 37 -78.2396 38 -77.1390 39 -77.4371 40 -77.1765 41 -78.0431 42 -78.2317 43 -78.1671 44 -78.2936 45 -77.8782 46 -77.5777 47 -77.9613 48 -77.8421 49 -79.5336 50 -79.8537 51 -78.7507 52 -78.9124 53 -77.3574 54 -79.6305 55 -79.2139 56 -77.2007 57 -78.8517 58 -78.8704 59 -79.2197 60 -77.8739 61 -77.6614 62 -79.1867 63 -77.7865 64 -79.0330 65 -78.4404 66 -79.0934 67 -78.6508 68 -77.5839 69 -77.7043 70 -78.1047 71 -77.4480 72 -79.0150 73 -78.4344 74 -77.6579 75 -77.5029 76 -76.9799 77 -79.1487 78 -78.7053 79 -78.8596 80 -79.3142 81 -77.2485 82 -76.7425 83 -79.7166 84 -78.4457 85 -78.3117 86 -77.8622 87 -42.5704 88 -43.4139 89 -42.7494 90 -43.8055 91 -42.0263 92 -42.2106 93 -42.2907 94 -42.5337 95 -41.3648 96 -43.1577 97 -40.9859 98 -43.0118 99 -42.5051 100 -41.0167 101 -42.5003 102 -41.2208 103 -42.6013 104 -42.8771 105 -41.9268 106 -41.7425 107 -43.0959 108 -42.2430 109 -40.8522 110 -41.2180 111 -42.2912 112 -43.0600 113 -41.9212 114 -42.0602 115 -42.1762 116 -42.1564 117 -43.0115 118 -41.0094 119 -42.5924 120 -41.3361 121 -40.7631 122 -42.9079 123 -40.5681 124 -43.2259 125 -41.9131 126 -41.6967 127 -41.7329 128 -41.4792 129 -41.3775 130 -41.5382 E-fermi : -3.2835 XC(G=0): -4.2178 alpha+bet : -3.3226 Fermi energy: -3.2834945415 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9561 2.00000 2 -31.7645 2.00000 3 -31.7623 2.00000 4 -31.6179 2.00000 5 -31.2637 2.00000 6 -31.2578 2.00000 7 -31.1083 2.00000 8 -31.0849 2.00000 9 -27.8770 2.00000 10 -27.1504 2.00000 11 -26.9350 2.00000 12 -26.7362 2.00000 13 -26.6171 2.00000 14 -26.5626 2.00000 15 -26.3431 2.00000 16 -26.1030 2.00000 17 -24.6117 2.00000 18 -24.2870 2.00000 19 -24.1956 2.00000 20 -24.1505 2.00000 21 -24.1167 2.00000 22 -23.9800 2.00000 23 -23.7749 2.00000 24 -23.7643 2.00000 25 -23.7534 2.00000 26 -23.6677 2.00000 27 -23.5975 2.00000 28 -23.5794 2.00000 29 -23.5022 2.00000 30 -23.4826 2.00000 31 -23.3963 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0.614E+00 0.606E+01 -.101E-03 0.251E-02 0.999E-03 0.676E+02 0.231E+02 -.559E+02 -.745E+02 -.266E+02 0.544E+02 0.682E+01 0.357E+01 0.158E+01 -.624E-03 0.226E-02 0.272E-02 ----------------------------------------------------------------------------------------------- 0.273E+02 0.326E+02 -.650E+02 0.341E-12 0.519E-12 -.988E-12 -.273E+02 -.326E+02 0.651E+02 0.271E-01 -.122E-01 -.713E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15165 8.18336 3.75996 0.035996 -0.014346 -0.104810 5.29060 7.83225 6.28017 -0.013534 0.056591 0.090887 5.75501 13.17880 5.82327 0.000678 0.054405 -0.000912 5.57059 2.97160 6.34189 -0.019391 0.024570 -0.024218 0.01501 0.02866 6.25339 0.095149 -0.053373 0.041799 3.66785 -0.21501 3.54931 0.021104 0.064034 0.052204 2.85254 5.09968 3.74233 0.022055 -0.130546 -0.024470 2.98209 11.10917 4.32079 0.039697 0.082835 -0.048776 9.06231 12.07395 4.83663 -0.015556 -0.008713 -0.004039 8.91493 3.99774 5.01704 -0.059655 0.087206 0.095367 2.39306 12.80827 1.12591 -0.023267 -0.242996 0.150202 1.64702 3.11428 8.50200 -0.145581 -0.083883 -0.500040 0.66749 7.73740 0.86599 -0.076583 0.042207 -0.140797 2.55556 8.24568 8.26652 -0.117309 0.427918 0.238372 6.49091 4.15364 1.21132 0.143059 -0.012492 0.108955 5.94245 12.69747 9.43796 0.268384 0.293139 -0.076855 8.65437 13.25472 7.86853 0.313476 0.537412 -0.145989 8.51534 2.73359 8.06764 0.089505 -0.117490 0.227785 3.95462 10.64788 8.17300 -0.039725 -0.211425 0.029200 3.62970 5.35984 7.93786 0.073022 0.017173 0.091437 -0.40738 5.53279 1.86445 -0.126159 0.213197 -0.157944 0.07388 10.79446 1.92725 0.184484 -0.119454 -0.456631 4.58492 2.58697 2.05831 -0.159534 -0.131158 -0.067685 4.82740 12.98885 1.99300 0.033452 -0.036831 0.051724 2.17739 8.18463 5.87936 -0.201229 -0.019427 -0.295199 8.20638 8.25229 6.82710 0.046816 -0.120425 -0.021789 2.82497 14.34487 6.22631 0.013073 -0.068359 -0.034054 2.51824 2.11541 6.39437 -0.124900 0.089257 0.409297 6.79224 -0.13632 4.51521 -0.002820 0.079787 0.090188 0.49906 -0.06551 2.96540 0.045307 -0.042107 -0.058378 5.90205 5.92630 3.42268 -0.064097 -0.051392 -0.076792 5.60335 9.62862 3.76700 -0.085423 0.001733 -0.026794 4.27152 11.82605 9.06061 -0.038157 0.044886 -0.128067 4.31449 4.37545 8.77221 0.043894 -0.008739 -0.249589 9.10433 11.90726 8.29166 0.024708 -0.248565 -0.031540 9.37402 3.91141 8.50379 0.084374 -0.031002 -0.009906 7.16768 13.38768 8.14092 -0.325375 -0.155934 0.058031 7.14196 2.86560 8.54399 0.233749 0.025532 -0.092909 9.35147 14.34467 8.55395 -0.021953 -0.290708 -0.111101 9.22781 1.52353 8.55975 0.095554 -0.035300 -0.001990 4.71915 9.42533 8.61662 -0.024937 0.181260 0.027102 3.75308 6.74790 8.53173 0.002713 -0.124478 -0.023029 2.50977 10.29280 8.36884 -0.014475 -0.147547 0.000863 2.13795 5.01759 7.96332 0.053099 -0.075748 0.065399 8.78702 13.41330 6.37681 0.079071 -0.071217 0.124640 8.55982 2.68244 6.54868 -0.010868 0.092518 0.026099 4.26976 10.94817 6.77101 0.015109 0.190677 0.056007 4.09385 5.42854 6.53182 -0.031645 -0.286543 0.162204 0.69033 7.89379 8.91248 0.099579 -0.031454 0.261890 2.57908 8.05600 0.45834 -0.336426 0.098974 -0.540937 7.46110 10.99090 5.62254 0.083891 -0.034989 0.049781 7.48554 5.27583 5.82272 0.001136 -0.114918 0.050909 2.38816 14.49128 9.67167 -0.034089 0.124258 0.059289 2.23421 1.55965 9.67876 0.033648 -0.241034 0.320639 6.91168 10.86496 9.57553 -0.033573 0.187547 0.241090 7.35467 6.11368 9.64051 -0.074326 -0.055613 -0.059457 0.77914 11.03696 6.06462 -0.087779 0.134895 0.207737 0.80238 5.27929 5.75776 -0.016861 -0.131057 -0.069001 3.18488 8.09050 2.92769 -0.027954 -0.095188 0.042529 4.50324 3.90248 1.31283 -0.405373 0.047323 0.087624 4.10365 11.70839 1.57972 0.045697 0.196340 -0.054819 8.51697 4.36745 1.25990 0.010365 0.030425 0.077966 8.83723 11.77429 1.29041 -0.286957 0.142622 -0.082057 0.99634 5.78359 1.39481 0.181920 -0.422668 -0.045770 1.52675 11.16065 1.77736 0.071345 0.036571 -0.023610 8.49974 6.81370 1.35727 0.134349 -0.106698 0.179301 9.50009 9.43066 1.29062 0.050226 -0.146832 0.017163 3.84151 1.52242 1.39098 0.181043 0.026220 -0.050965 3.95055 14.06169 1.33617 -0.112223 0.026901 0.010055 6.11259 2.30814 1.97809 -0.024597 0.235167 -0.055167 6.20663 13.02303 1.53334 -0.028148 0.054192 -0.045673 9.18383 5.47192 3.33465 -0.174074 0.070501 0.076884 9.39371 10.58121 3.37548 0.049268 0.189844 0.455626 4.18159 2.73482 3.46865 0.145273 -0.022637 0.054650 4.69507 13.16807 3.46338 -0.075196 -0.125768 -0.101214 7.61672 0.43471 0.40005 -0.063027 0.070856 -0.001743 5.74603 -1.01996 9.76615 0.020650 -0.256131 -0.031781 0.81559 2.93133 4.10478 0.052952 -0.013273 -0.007254 1.06383 13.20363 4.01792 0.103471 -0.275358 -0.114372 6.14927 5.96659 0.36053 0.214028 -0.047739 -0.033128 5.90238 9.53356 0.30755 -0.062539 -0.019653 0.067090 1.26066 2.02440 0.18361 -0.100758 -0.191997 0.014926 1.16346 14.27965 0.45250 0.175201 -0.032028 -0.038733 7.53457 2.78377 4.12881 -0.013842 -0.048657 0.105263 7.80985 13.16469 3.69984 0.072690 0.140893 0.072439 5.28022 0.15516 7.11893 0.132735 -0.157060 0.103480 -0.01464 7.62451 8.26378 -0.007470 0.106728 -0.063549 0.21309 8.47872 9.52749 0.122744 -0.060332 0.021157 2.93191 8.24406 1.38032 0.212753 -0.012321 0.328524 3.15902 7.38382 0.06514 0.064698 0.002754 -0.060285 6.78462 10.59223 5.00336 0.012065 -0.011884 -0.047999 6.88444 5.61494 5.10027 0.011868 -0.012861 -0.037103 7.71286 10.24806 6.22392 0.048400 -0.008969 -0.000654 7.73813 6.02218 6.41124 0.032065 0.024592 -0.055553 2.84887 14.15805 8.87979 0.018924 0.020925 -0.081687 2.96116 0.92243 9.50752 -0.246090 0.188009 -0.104688 1.45489 14.24623 9.47369 0.006818 0.163544 -0.039758 1.48676 0.97880 9.94655 0.088533 0.172522 -0.252965 7.74009 10.80915 9.03524 -0.098487 0.306708 0.093269 7.77059 5.23805 9.51049 0.023364 0.045215 -0.071156 6.31849 10.10161 9.36833 -0.047466 -0.006224 -0.140962 6.39864 5.91877 9.62446 0.063936 -0.039170 0.014386 0.92745 10.06845 6.07694 -0.004239 -0.045109 -0.010852 0.73601 6.24044 5.60716 -0.045714 0.008754 0.108342 0.61465 11.28963 7.01911 -0.001092 -0.017491 -0.234020 1.32735 5.18797 6.61755 -0.124454 -0.057102 0.014519 2.66754 8.17004 3.75861 0.032899 0.037370 0.078905 4.07433 8.49916 3.14647 0.069723 0.026063 0.025617 6.87301 0.60574 1.01286 0.187711 0.053833 -0.050290 7.97823 -0.41952 0.68458 -0.115886 -0.077860 0.034155 6.00758 -0.62479 8.89670 -0.167742 -0.085618 -0.041502 5.51631 -0.25058 10.32538 0.009497 -0.497524 -0.041433 1.43878 2.62402 4.82569 0.091383 -0.041046 -0.042772 1.67970 13.56672 4.71538 0.075320 0.137008 0.281224 0.61684 2.12523 3.57176 -0.012394 -0.008804 -0.029935 0.73006 14.02107 3.56079 -0.107136 0.260714 0.045692 5.59754 6.29227 1.10674 -0.091843 0.218602 -0.063892 5.28738 10.20599 0.67155 0.075098 0.004763 0.036465 7.00588 6.44837 0.52377 -0.139245 0.181667 -0.097123 6.77849 9.88934 0.54457 -0.051973 0.049950 -0.033509 0.72970 1.48665 0.80491 0.019694 0.164162 -0.072934 0.52244 14.62914 1.12427 0.160919 0.081145 0.029546 2.17114 1.99626 0.54288 0.005368 -0.108501 0.068011 1.65960 15.08146 0.17238 -0.146206 -0.104504 0.064691 7.56119 1.84768 4.46056 -0.002559 0.093130 -0.051168 7.59149 14.11693 3.89056 0.048690 -0.105043 -0.034265 7.00918 2.66334 3.29116 -0.063773 0.005261 -0.091025 7.40839 12.96897 2.81469 -0.137101 -0.019506 -0.087935 5.81990 0.05744 6.28483 0.000933 -0.020366 0.166286 4.43437 -0.30332 6.89909 -0.089615 0.077904 0.044116 ----------------------------------------------------------------------------------- total drift: 0.043282 0.008169 0.066600 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8305923975 eV energy without entropy= -674.8305923975 energy(sigma->0) = -674.83059240 d Force = 0.1346941E+00[ 0.929E-01, 0.177E+00] d Energy = 0.1352510E+00-0.557E-03 d Force = 0.5079424E+02[ 0.512E+02, 0.504E+02] d Ewald = 0.5079474E+02-0.509E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.135251 1 .order -0.134694 -0.176509 -0.092879 (g-gl).g = 0.642E+00 g.g = 0.677E+00 gl.gl = 0.558E+00 g(Force) = 0.677E+00 g(Stress)= 0.000E+00 ortho =-0.134E-01 gamma = 1.15090 trial = 0.26661 opt step = 0.54052 (harmonic = 0.56271) maximal distance =0.06791510 next E = -674.878907 (d E = -0.18357) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7524778E-01 (-0.6549758E+01) number of electron 560.0000003 magnetization augmentation part 34.6972677 magnetization free energy = -0.665463585575E+03 energy without entropy= -0.665463585575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1470767E+00 (-0.1665342E+00) number of electron 560.0000003 magnetization augmentation part 34.6975398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 0.9234 free energy = -0.665610662244E+03 energy without entropy= -0.665610662244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8985527E-02 (-0.3685806E-02) number of electron 560.0000003 magnetization augmentation part 34.6893038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 1.0703 1.6040 free energy = -0.665601676717E+03 energy without entropy= -0.665601676717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2925951E-02 (-0.2415216E-02) number of electron 560.0000003 magnetization augmentation part 34.6880868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 1.9841 0.9565 0.9565 free energy = -0.665598750766E+03 energy without entropy= -0.665598750766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6211708E-04 (-0.4131266E-03) number of electron 560.0000003 magnetization augmentation part 34.6873867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.3703 1.0402 1.0402 0.8241 free energy = -0.665598688649E+03 energy without entropy= -0.665598688649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1572488E-03 (-0.1153877E-03) number of electron 560.0000003 magnetization augmentation part 34.6871639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.4710 0.9666 0.9666 1.0427 1.0427 free energy = -0.665598845898E+03 energy without entropy= -0.665598845898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1032757E-03 (-0.1026488E-04) number of electron 560.0000003 magnetization augmentation part 34.6874783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.5982 1.5772 0.9964 0.9964 1.1618 0.7789 free energy = -0.665598949174E+03 energy without entropy= -0.665598949174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1688392E-03 (-0.9130320E-05) number of electron 560.0000003 magnetization augmentation part 34.6876216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 2.6328 1.6765 1.3202 1.0124 1.0124 0.9224 0.9224 free energy = -0.665599118013E+03 energy without entropy= -0.665599118013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1290198E-03 (-0.3097038E-05) number of electron 560.0000003 magnetization augmentation part 34.6875485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.6442 2.1514 1.2306 1.2306 1.0240 1.0240 0.8198 0.8340 free energy = -0.665599247033E+03 energy without entropy= -0.665599247033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1205080E-03 (-0.1640987E-05) number of electron 560.0000003 magnetization augmentation part 34.6875611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.5828 2.5078 1.4250 1.4250 0.9821 0.9821 0.9498 0.8257 0.8257 free energy = -0.665599367541E+03 energy without entropy= -0.665599367541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1069883E-03 (-0.1177729E-05) number of electron 560.0000003 magnetization augmentation part 34.6875722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 3.5183 2.5669 1.6945 1.0357 1.0357 1.3401 1.0575 1.0575 0.8418 0.7202 free energy = -0.665599474529E+03 energy without entropy= -0.665599474529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1018578E-03 (-0.1125878E-05) number of electron 560.0000003 magnetization augmentation part 34.6875624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 4.2493 2.6094 1.6191 1.6191 1.0124 1.0124 1.1002 1.1002 0.8932 0.8932 0.6867 free energy = -0.665599576387E+03 energy without entropy= -0.665599576387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4457407E-04 (-0.5681409E-06) number of electron 560.0000003 magnetization augmentation part 34.6875624 magnetization free energy = -0.665599620961E+03 energy without entropy= -0.665599620961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1922 2 -39.0126 3 -38.4564 4 -38.4003 5 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interactions contributing to vdW energy: 1251555 Edisp (eV): -9.28221 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102584.61459101757.36576************ 519.16655 224.31282 381.65250 Hartree111749.58266111055.54161************ 325.25341 162.89045 310.13456 E(xc) -2505.56614 -2506.45738 -2504.88822 0.44200 1.39916 1.45014 Local ************************208991.49217 -831.57419 -332.09305 -685.24101 n-local -669.23802 -675.08935 -683.42363 3.55363 -5.39305 -3.09819 augment 155.01385 157.38848 160.83764 -0.65809 -2.71613 0.64266 Kinetic 10204.42276 10232.40290 10261.72485 -18.57044 -49.89698 -3.13025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.49148 -10.27753 -7.87929 0.48846 -0.07869 0.46190 ------------------------------------------------------------------------------------- Total 4.71579 -6.99867 -1.35734 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0.112962 -0.047665 0.011311 7.00168 6.45776 0.51065 -0.205293 0.133396 -0.131962 6.77400 9.89468 0.53735 -0.127666 0.009018 -0.053483 0.72206 1.48237 0.79624 0.027873 0.176794 -0.089264 0.52249 14.63501 1.13037 0.266551 0.025464 -0.099834 2.16740 1.99068 0.54595 0.001215 -0.110994 0.061800 1.64576 15.07678 0.15457 -0.122627 -0.031314 0.033190 7.55687 1.85448 4.46594 -0.009890 -0.029773 -0.025197 7.58885 14.11617 3.88833 0.072000 -0.173838 -0.062338 7.01413 2.66317 3.29442 -0.264742 -0.055874 -0.412279 7.40890 12.96978 2.81349 -0.240056 -0.071104 -0.328688 5.81625 0.06119 6.29998 0.052666 -0.038476 0.158290 4.42548 -0.29923 6.90288 0.143242 0.179334 0.139967 ----------------------------------------------------------------------------------- total drift: 0.068159 -0.046683 0.076689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8818295644 eV energy without entropy= -674.8818295644 energy(sigma->0) = -674.88182956 d Force = 0.4957070E-01[ 0.372E-02, 0.954E-01] d Energy = 0.5123717E-01-0.167E-02 d Force = 0.5303375E+02[ 0.535E+02, 0.526E+02] d Ewald = 0.5303467E+02-0.924E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3089266E-01 (-0.5525071E+01) number of electron 560.0000031 magnetization augmentation part 34.6953498 magnetization free energy = -0.665630469049E+03 energy without entropy= -0.665630469049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1230420E+00 (-0.1381857E+00) number of electron 560.0000031 magnetization augmentation part 34.7020705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 0.9246 free energy = -0.665753511028E+03 energy without entropy= -0.665753511028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7870682E-02 (-0.2976975E-02) number of electron 560.0000031 magnetization augmentation part 34.6918881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 1.0657 1.6686 free energy = -0.665745640345E+03 energy without entropy= -0.665745640345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2529744E-02 (-0.2101508E-02) number of electron 560.0000031 magnetization augmentation part 34.6883321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.0391 0.9745 0.9745 free energy = -0.665743110601E+03 energy without entropy= -0.665743110601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1134718E-03 (-0.3885811E-03) number of electron 560.0000031 magnetization augmentation part 34.6885167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.3852 1.0547 1.0547 0.8214 free energy = -0.665742997130E+03 energy without entropy= -0.665742997130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7719357E-04 (-0.8583384E-04) number of electron 560.0000031 magnetization augmentation part 34.6885167 magnetization free energy = -0.665743074323E+03 energy without entropy= -0.665743074323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1878 2 -39.0200 3 -38.4658 4 -38.4131 5 -38.4040 6 -38.5534 7 -39.0620 8 -38.8807 9 -42.5318 10 -42.8093 11 -44.0464 12 -43.7003 13 -44.6148 14 -43.7063 15 -43.8672 16 -44.2673 17 -98.2130 18 -97.7032 19 -98.4739 20 -98.2895 21 -99.4816 22 -98.6871 23 -98.1309 24 -97.9606 25 -98.1168 26 -97.2014 27 -96.5588 28 -97.1603 29 -96.8073 30 -96.7657 31 -97.2683 32 -97.0024 33 -78.4182 34 -77.6160 35 -77.7847 36 -77.4647 37 -78.1016 38 -77.1680 39 -77.5344 40 -77.2097 41 -77.9448 42 -78.1889 43 -78.0971 44 -78.2364 45 -77.9042 46 -77.5495 47 -77.8422 48 -77.7999 49 -79.5253 50 -79.8565 51 -78.7349 52 -78.9127 53 -77.3979 54 -79.5947 55 -79.0539 56 -77.1993 57 -78.7909 58 -78.8952 59 -79.2311 60 -77.8409 61 -77.7048 62 -79.1742 63 -77.7711 64 -78.9940 65 -78.5090 66 -79.1808 67 -78.7148 68 -77.6212 69 -77.7236 70 -78.0947 71 -77.4903 72 -78.9667 73 -78.3424 74 -77.6391 75 -77.5236 76 -76.9710 77 -79.3353 78 -78.7843 79 -78.8053 80 -79.3410 81 -77.3068 82 -76.7602 83 -79.7634 84 -78.4937 85 -78.3214 86 -77.9178 87 -42.4940 88 -43.4403 89 -42.6481 90 -43.7794 91 -41.9564 92 -42.2322 93 -42.3033 94 -42.5081 95 -41.3675 96 -43.1928 97 -40.9890 98 -43.1077 99 -42.3222 100 -41.0200 101 -42.3054 102 -41.2152 103 -42.5259 104 -42.8708 105 -41.9066 106 -41.7677 107 -43.1011 108 -42.2637 109 -40.8571 110 -41.1856 111 -42.3351 112 -43.2537 113 -42.0135 114 -41.8449 115 -42.2385 116 -41.9940 117 -43.0072 118 -41.0683 119 -42.6605 120 -41.3669 121 -40.8345 122 -42.8800 123 -40.5670 124 -43.3118 125 -42.0181 126 -41.7794 127 -41.8110 128 -41.4722 129 -41.4195 130 -41.5029 E-fermi : -3.2716 XC(G=0): -4.2127 alpha+bet : -3.3226 Fermi energy: -3.2716465290 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15416 8.19317 3.75597 0.047252 -0.003028 -0.117507 5.30823 7.82271 6.28842 -0.049079 0.061750 0.131555 5.76142 13.18995 5.81844 0.007889 0.022233 0.057033 5.57165 2.96347 6.35266 -0.000591 0.054059 -0.010734 0.01952 0.01415 6.25129 0.090625 -0.010526 0.049125 3.67227 -0.22243 3.53487 0.016719 0.077403 0.104246 2.85684 5.08320 3.73990 0.001563 -0.099203 -0.029964 2.99206 11.10421 4.32002 0.004313 0.100666 -0.008572 9.06617 12.07910 4.83518 -0.008984 -0.032028 -0.045444 8.91144 3.99898 5.01847 -0.059245 0.084576 0.096413 2.38851 12.82756 1.13354 0.068733 -0.219525 0.158041 1.66012 3.08268 8.46742 -0.151585 -0.087106 -0.343637 0.66435 7.72690 0.85469 0.025012 -0.048375 -0.132787 2.50601 8.24748 8.23030 0.018597 0.318896 0.393527 6.47341 4.19272 1.25916 0.093901 -0.045472 0.082420 5.92417 12.73428 9.43565 0.234529 0.206028 -0.070709 8.66930 13.25187 7.86440 -0.444885 -0.228362 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0.161032 ----------------------------------------------------------------------------------- total drift: 0.049408 -0.009100 0.107619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0201336873 eV energy without entropy= -675.0201336873 energy(sigma->0) = -675.02013369 d Force = 0.1380791E+00[ 0.941E-01, 0.182E+00] d Energy = 0.1383041E+00-0.225E-03 d Force = 0.6061423E+02[ 0.610E+02, 0.603E+02] d Ewald = 0.6061399E+02 0.238E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.138304 1 .order -0.138079 -0.182018 -0.094140 (g-gl).g = 0.499E+00 g.g = 0.556E+00 gl.gl = 0.677E+00 g(Force) = 0.556E+00 g(Stress)= 0.000E+00 ortho = 0.136E-01 gamma = 0.73596 trial = 0.32139 opt step = 0.66569 (harmonic = 0.66569) maximal distance =0.07024123 next E = -675.070333 (d E = -0.18850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7434880E-01 (-0.6356774E+01) number of electron 560.0000019 magnetization augmentation part 34.6953484 magnetization free energy = -0.665668648334E+03 energy without entropy= -0.665668648334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1434428E+00 (-0.1606844E+00) number of electron 560.0000019 magnetization augmentation part 34.7033713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 0.9291 free energy = -0.665812091143E+03 energy without entropy= -0.665812091143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9051003E-02 (-0.3407649E-02) number of electron 560.0000019 magnetization augmentation part 34.6920340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 1.0577 1.6878 free energy = -0.665803040140E+03 energy without entropy= -0.665803040140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2798242E-02 (-0.2423316E-02) number of electron 560.0000019 magnetization augmentation part 34.6875023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.0393 0.9668 0.9668 free energy = -0.665800241898E+03 energy without entropy= -0.665800241898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5393277E-04 (-0.4429744E-03) number of electron 560.0000019 magnetization augmentation part 34.6878875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.3870 1.0506 1.0506 0.8229 free energy = -0.665800187966E+03 energy without entropy= -0.665800187966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1466305E-03 (-0.1001007E-03) number of electron 560.0000019 magnetization augmentation part 34.6880265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.4780 0.9655 0.9655 1.0634 1.0634 free energy = -0.665800334596E+03 energy without entropy= -0.665800334596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1061647E-03 (-0.8823036E-05) number of electron 560.0000019 magnetization augmentation part 34.6884049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.5807 1.6322 1.0080 1.0080 1.1441 0.7977 free energy = -0.665800440761E+03 energy without entropy= -0.665800440761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1731330E-03 (-0.9528429E-05) number of electron 560.0000019 magnetization augmentation part 34.6886784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 2.6183 1.6374 1.3943 1.0063 1.0063 0.9389 0.9389 free energy = -0.665800613894E+03 energy without entropy= -0.665800613894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1240845E-03 (-0.3244337E-05) number of electron 560.0000019 magnetization augmentation part 34.6885000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 2.6307 2.1389 1.0351 1.0351 1.1968 1.1968 0.8423 0.8423 free energy = -0.665800737978E+03 energy without entropy= -0.665800737978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1035357E-03 (-0.1592206E-05) number of electron 560.0000019 magnetization augmentation part 34.6884884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.6312 2.3113 1.3490 1.3490 0.9590 0.9590 0.8980 0.8870 0.8870 free energy = -0.665800841514E+03 energy without entropy= -0.665800841514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8635462E-04 (-0.8928606E-06) number of electron 560.0000019 magnetization augmentation part 34.6884884 magnetization free energy = -0.665800927869E+03 energy without entropy= -0.665800927869E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1878 2 -39.0273 3 -38.4790 4 -38.4323 5 -38.4237 6 -38.5740 7 -39.0652 8 -38.8983 9 -42.5434 10 -42.7880 11 -44.0647 12 -43.6809 13 -44.6546 14 -43.6852 15 -43.8644 16 -44.1426 17 -98.2076 18 -97.6984 19 -98.4200 20 -98.2537 21 -99.4845 22 -98.7331 23 -98.1391 24 -97.9943 25 -98.1343 26 -97.2047 27 -96.5711 28 -97.1928 29 -96.8281 30 -96.7979 31 -97.3131 32 -97.0395 33 -78.2881 34 -77.5819 35 -77.6750 36 -77.4596 37 -78.0717 38 -77.1854 39 -77.5177 40 -77.2300 41 -77.9066 42 -78.1751 43 -78.0982 44 -78.1878 45 -78.0277 46 -77.5042 47 -77.7920 48 -77.7687 49 -79.5234 50 -79.8534 51 -78.7570 52 -78.9063 53 -77.3889 54 -79.5495 55 -78.9337 56 -77.1973 57 -78.7683 58 -78.8972 59 -79.2632 60 -77.8393 61 -77.7228 62 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0.124757 0.116607 0.195078 ----------------------------------------------------------------------------------- total drift: 0.079037 0.084564 0.042186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0729407087 eV energy without entropy= -675.0729407087 energy(sigma->0) = -675.07294071 d Force = 0.5182017E-01[ 0.279E-02, 0.101E+00] d Energy = 0.5280702E-01-0.987E-03 d Force = 0.6573445E+02[ 0.661E+02, 0.653E+02] d Ewald = 0.6573457E+02-0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3497886E-01 (-0.5125419E+01) number of electron 560.0000007 magnetization augmentation part 34.6886046 magnetization free energy = -0.665835820372E+03 energy without entropy= -0.665835820372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1130381E+00 (-0.1248154E+00) number of electron 560.0000007 magnetization augmentation part 34.6999521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.665948858475E+03 energy without entropy= -0.665948858475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7061848E-02 (-0.2597136E-02) number of electron 560.0000007 magnetization augmentation part 34.6885856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 1.0306 1.7667 free energy = -0.665941796627E+03 energy without entropy= -0.665941796627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2282538E-02 (-0.2068974E-02) number of electron 560.0000007 magnetization augmentation part 34.6820547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.0580 0.9709 0.9709 free energy = -0.665939514088E+03 energy without entropy= -0.665939514088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8766281E-04 (-0.4017119E-03) number of electron 560.0000007 magnetization augmentation part 34.6839070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4056 1.0392 1.0392 0.8130 free energy = -0.665939426426E+03 energy without entropy= -0.665939426426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8601409E-04 (-0.7970320E-04) number of electron 560.0000007 magnetization augmentation part 34.6839070 magnetization free energy = -0.665939512440E+03 energy without entropy= -0.665939512440E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1810 2 -39.0257 3 -38.4909 4 -38.4503 5 -38.4205 6 -38.5720 7 -39.0724 8 -38.8970 9 -42.5544 10 -42.8049 11 -44.0469 12 -43.6584 13 -44.6396 14 -43.6695 15 -43.8457 16 -44.1136 17 -98.2438 18 -97.7066 19 -98.4060 20 -98.2418 21 -99.4710 22 -98.7465 23 -98.1369 24 -98.0014 25 -98.1326 26 -97.2139 27 -96.5547 28 -97.2300 29 -96.8526 30 -96.7933 31 -97.3327 32 -97.0425 33 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0.080659 3.85287 1.50117 1.38238 0.047091 -0.105419 -0.055083 3.97677 14.10124 1.37608 -0.156375 -0.169345 0.045451 6.11484 2.29342 1.97796 0.107976 0.393025 -0.138663 6.22012 13.01653 1.53095 0.044758 0.110179 0.045055 9.15446 5.49693 3.34386 -0.117325 0.037550 -0.064070 9.40525 10.59782 3.38629 0.152697 0.192070 -0.449408 4.19938 2.72496 3.46337 0.020751 -0.115788 0.057001 4.70898 13.11936 3.46587 0.004010 -0.043698 0.156335 7.65511 0.44916 0.37442 0.163639 -0.155267 -0.053419 5.74600 -1.16119 9.72968 0.012321 -0.111827 -0.050062 0.81412 2.94995 4.09426 0.086276 -0.035524 0.009110 1.06869 13.20469 4.02801 0.286378 0.380652 -0.075131 6.13018 6.00951 0.31972 -0.067674 -0.147959 0.212791 5.88647 9.51318 0.32208 -0.004407 -0.026773 0.036635 1.26165 1.97837 0.15594 0.100650 -0.038195 -0.124854 1.12511 14.27282 0.43161 0.143633 -0.066849 0.172322 7.52843 2.79444 4.13662 -0.174452 0.060542 -0.226055 7.84207 13.18184 3.67094 -0.105327 -0.217183 -0.264880 5.28326 0.09709 7.19712 0.019811 -0.073813 0.038795 -0.08565 7.61850 8.31599 0.088402 0.196395 0.095649 0.23347 8.47513 9.58321 -0.021946 -0.052941 0.019615 2.95278 8.24958 1.36456 -0.323453 -0.204206 -0.480624 3.18889 7.39207 0.03368 -0.129273 0.107614 -0.046737 6.80452 10.59105 4.98973 0.053724 0.026943 0.043259 6.89731 5.60562 5.10966 0.039740 -0.061465 -0.010527 7.72919 10.26938 6.22193 0.049726 -0.071306 0.050178 7.74066 6.01932 6.41951 0.058194 -0.049708 -0.108339 2.86660 14.18973 8.90002 -0.086803 0.109229 0.128369 2.98180 0.87334 9.61234 -0.058466 -0.145790 -0.197861 1.46392 14.28986 9.46355 -0.162656 0.148890 -0.045735 1.49126 0.99549 9.99104 -0.021636 -0.072080 -0.212962 7.72802 10.94777 9.07221 -0.101155 0.154227 0.146350 7.78951 5.22784 9.51834 0.028344 0.011351 -0.086597 6.32671 10.16598 9.36520 0.125373 0.335359 -0.012571 6.40646 5.87453 9.66607 -0.105736 -0.080343 -0.014909 0.92761 10.07619 6.07486 -0.009830 -0.036437 -0.013467 0.71204 6.26058 5.61146 -0.077234 -0.104815 0.086921 0.55939 11.28479 7.01314 -0.025833 0.057838 0.189820 1.30329 5.18076 6.59102 -0.079210 -0.036926 0.055168 2.71068 8.19637 3.77401 0.019768 -0.003326 -0.034856 4.09894 8.51262 3.11348 -0.072752 -0.054415 0.047627 6.92077 0.68009 0.97324 0.021460 0.111132 0.066157 7.94827 -0.42919 0.67632 -0.170294 0.071917 -0.037929 5.94615 -0.67411 8.88084 -0.234108 -0.180383 0.023312 5.52124 -0.47656 10.38410 -0.054499 -0.280427 -0.022382 1.45604 2.64301 4.79472 0.056515 -0.097614 -0.023362 1.69648 13.57149 4.73293 -0.185661 -0.062744 -0.004867 0.61867 2.14911 3.55062 -0.007373 0.005847 0.030745 0.73460 14.04538 3.57940 0.040875 -0.183794 0.257777 5.58483 6.37538 1.05403 -0.072783 0.161872 -0.200208 5.27051 10.19715 0.65575 -0.045525 0.059782 0.069025 6.98142 6.49083 0.46916 0.062464 0.205596 -0.103316 6.75562 9.90901 0.51562 0.012178 0.025607 -0.030022 0.70040 1.47832 0.77241 -0.155079 0.007802 0.094818 0.53782 14.65142 1.14013 0.113652 0.044793 0.003265 2.15575 1.96970 0.55652 -0.024597 -0.121934 0.031672 1.60427 15.06489 0.10923 -0.041203 0.043447 -0.049324 7.54542 1.86764 4.47976 0.015021 -0.100057 0.038064 7.58520 14.10983 3.88008 0.023941 0.220521 0.018453 7.01455 2.66015 3.28419 0.053932 0.021965 0.150135 7.39935 12.96931 2.79727 0.041324 0.067880 0.196047 5.81036 0.06827 6.34877 0.091030 -0.087365 0.207913 4.41063 -0.27892 6.92151 -0.024399 0.023009 0.164468 ----------------------------------------------------------------------------------- total drift: 0.141324 0.182827 0.009665 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2092494479 eV energy without entropy= -675.2092494479 energy(sigma->0) = -675.20924945 d Force = 0.1354684E+00[ 0.102E+00, 0.169E+00] d Energy = 0.1363087E+00-0.840E-03 d Force = 0.5368821E+02[ 0.541E+02, 0.533E+02] d Ewald = 0.5368862E+02-0.408E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.136309 1 .order -0.135468 -0.169303 -0.101633 (g-gl).g = 0.666E+00 g.g = 0.672E+00 gl.gl = 0.556E+00 g(Force) = 0.672E+00 g(Stress)= 0.000E+00 ortho = 0.811E-02 gamma = 1.19715 trial = 0.24821 opt step = 0.56680 (harmonic = 0.62101) maximal distance =0.07755274 next E = -675.276250 (d E = -0.20331) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9338526E-01 (-0.8465725E+01) number of electron 560.0000020 magnetization augmentation part 34.6828923 magnetization free energy = -0.665846041167E+03 energy without entropy= -0.665846041167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1903600E+00 (-0.2100094E+00) number of electron 560.0000020 magnetization augmentation part 34.7001546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 0.8961 free energy = -0.666036401117E+03 energy without entropy= -0.666036401117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1169996E-01 (-0.4420340E-02) number of electron 560.0000020 magnetization augmentation part 34.6830496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 1.0303 1.7404 free energy = -0.666024701153E+03 energy without entropy= -0.666024701153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3657359E-02 (-0.3453921E-02) number of electron 560.0000020 magnetization augmentation part 34.6733797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.0468 0.9682 0.9682 free energy = -0.666021043793E+03 energy without entropy= -0.666021043793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9717394E-04 (-0.6568151E-03) number of electron 560.0000020 magnetization augmentation part 34.6760854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.4107 1.0349 1.0349 0.8161 free energy = -0.666020946619E+03 energy without entropy= -0.666020946619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1981649E-03 (-0.1420675E-03) number of electron 560.0000020 magnetization augmentation part 34.6766237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.4602 1.0275 1.0275 0.9938 0.9938 free energy = -0.666021144784E+03 energy without entropy= -0.666021144784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1180276E-03 (-0.1196252E-04) number of electron 560.0000020 magnetization augmentation part 34.6772839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 2.6467 1.5430 0.9996 0.9996 1.2011 0.7982 free energy = -0.666021262812E+03 energy without entropy= -0.666021262812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2073038E-03 (-0.1160140E-04) number of electron 560.0000020 magnetization augmentation part 34.6774565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.6664 1.5225 1.5225 1.0028 1.0028 0.9233 0.9233 free energy = -0.666021470116E+03 energy without entropy= -0.666021470116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1332671E-03 (-0.3281268E-05) number of electron 560.0000020 magnetization augmentation part 34.6773367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.6823 2.0163 1.2065 1.2065 1.0210 1.0210 0.8547 0.8547 free energy = -0.666021603383E+03 energy without entropy= -0.666021603383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1137061E-03 (-0.1551356E-05) number of electron 560.0000020 magnetization augmentation part 34.6773564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.6061 2.3351 1.3584 1.3584 0.9823 0.9823 0.8883 0.8883 0.8269 free energy = -0.666021717089E+03 energy without entropy= -0.666021717089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9788319E-04 (-0.8092883E-06) number of electron 560.0000020 magnetization augmentation part 34.6773564 magnetization free energy = -0.666021814972E+03 energy without entropy= -0.666021814972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1697 2 -39.0229 3 -38.5139 4 -38.4803 5 -38.4191 6 -38.5678 7 -39.0855 8 -38.8938 9 -42.5728 10 -42.8323 11 -44.0171 12 -43.6254 13 -44.6144 14 -43.6484 15 -43.8157 16 -44.0853 17 -98.2988 18 -97.7145 19 -98.3910 20 -98.2203 21 -99.4519 22 -98.7561 23 -98.1304 24 -98.0103 25 -98.1302 26 -97.2298 27 -96.5403 28 -97.2813 29 -96.8897 30 -96.7879 31 -97.3601 32 -97.0473 33 -78.2592 34 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-42.0092 117 -43.1752 118 -41.1847 119 -42.7657 120 -41.4970 121 -40.7787 122 -42.9436 123 -40.6232 124 -43.2620 125 -41.9705 126 -41.9036 127 -41.6461 128 -41.3900 129 -41.5252 130 -41.7161 E-fermi : -3.2790 XC(G=0): -4.2155 alpha+bet : -3.3226 Fermi energy: -3.2789903315 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9188 2.00000 2 -31.7990 2.00000 3 -31.7596 2.00000 4 -31.6276 2.00000 5 -31.2954 2.00000 6 -31.2642 2.00000 7 -31.2001 2.00000 8 -31.1448 2.00000 9 -27.9009 2.00000 10 -27.0380 2.00000 11 -26.7294 2.00000 12 -26.6535 2.00000 13 -26.6468 2.00000 14 -26.5669 2.00000 15 -26.4584 2.00000 16 -26.1309 2.00000 17 -24.4416 2.00000 18 -24.3535 2.00000 19 -24.2521 2.00000 20 -24.2088 2.00000 21 -24.1745 2.00000 22 -24.0040 2.00000 23 -23.9449 2.00000 24 -23.8082 2.00000 25 -23.6792 2.00000 26 -23.6496 2.00000 27 -23.5980 2.00000 28 -23.5652 2.00000 29 -23.5232 2.00000 30 -23.4520 2.00000 31 -23.4238 2.00000 32 -23.3971 2.00000 33 -23.3025 2.00000 34 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2.00000 133 -9.7883 2.00000 134 -9.7095 2.00000 135 -9.6751 2.00000 136 -9.6647 2.00000 137 -9.6457 2.00000 138 -9.5682 2.00000 139 -9.4973 2.00000 140 -9.4550 2.00000 141 -9.4277 2.00000 142 -9.4070 2.00000 143 -9.3926 2.00000 144 -9.3753 2.00000 145 -9.3235 2.00000 146 -9.3026 2.00000 147 -9.2933 2.00000 148 -9.1725 2.00000 149 -9.1290 2.00000 150 -9.1064 2.00000 151 -9.0407 2.00000 152 -9.0028 2.00000 153 -8.9973 2.00000 154 -8.8576 2.00000 155 -8.8127 2.00000 156 -8.7747 2.00000 157 -8.6287 2.00000 158 -8.5810 2.00000 159 -8.4826 2.00000 160 -8.4537 2.00000 161 -8.2931 2.00000 162 -8.2338 2.00000 163 -8.1829 2.00000 164 -8.1585 2.00000 165 -8.0621 2.00000 166 -7.9300 2.00000 167 -7.6533 2.00000 168 -7.4591 2.00000 169 -7.4037 2.00000 170 -7.3696 2.00000 171 -7.3436 2.00000 172 -7.2829 2.00000 173 -7.1837 2.00000 174 -7.1537 2.00000 175 -7.1154 2.00000 176 -7.1003 2.00000 177 -7.0153 2.00000 178 -6.9285 2.00000 179 -6.8981 2.00000 180 -6.8396 2.00000 181 -6.8189 2.00000 182 -6.7846 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0.142E+02 -.504E+02 -.772E+02 -.170E+02 0.484E+02 0.713E+01 0.273E+01 0.217E+01 0.385E-03 -.320E-03 0.228E-03 ----------------------------------------------------------------------------------------------- 0.316E+02 0.218E+02 -.759E+02 -.568E-13 0.156E-12 -.264E-11 -.315E+02 -.217E+02 0.758E+02 -.620E-02 0.164E-01 0.816E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16038 8.20746 3.74385 0.040939 -0.013988 -0.136540 5.33126 7.81197 6.30797 -0.126926 0.038057 0.178834 5.77132 13.20746 5.81448 -0.014065 -0.009143 0.069140 5.57312 2.95454 6.36818 0.036413 0.088339 0.029956 0.03104 -0.00790 6.25101 0.092436 0.029737 0.082157 3.67979 -0.22915 3.51941 0.007597 0.098775 0.143554 2.86314 5.05382 3.73484 -0.014775 -0.018243 -0.022956 3.00682 11.10234 4.31852 -0.056027 0.102494 0.021608 9.07157 12.08485 4.83072 0.078768 -0.017860 -0.087678 8.90297 4.00536 5.02592 0.002613 0.009864 0.064923 2.38563 12.84437 1.15314 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2.99207 0.075422 -0.035526 -0.111867 5.91008 5.86712 3.40864 -0.059364 -0.032980 -0.139651 5.60844 9.63011 3.78850 -0.068584 -0.030397 -0.066254 4.22549 11.84937 9.08536 0.034859 0.184399 -0.092602 4.32780 4.44721 8.79293 0.137237 -0.165727 -0.163355 9.13541 11.87381 8.26311 -0.273636 0.114980 -0.073408 9.41329 3.87865 8.51738 0.090744 0.094521 0.084423 7.18933 13.34913 8.14087 -0.023780 -0.064618 -0.269918 7.17207 2.84060 8.57721 0.242700 -0.025904 0.064945 9.37953 14.31732 8.55792 -0.341125 -0.583512 -0.343294 9.26578 1.49995 8.56659 0.090529 -0.040854 -0.127731 4.78571 9.48874 8.60621 0.010622 0.087094 0.045467 3.67315 6.77461 8.49745 -0.150372 0.135453 -0.126225 2.52821 10.25218 8.35938 0.031286 0.078465 -0.054875 2.12830 4.96587 7.94703 -0.006916 -0.089974 0.051904 8.79449 13.41379 6.37211 0.101588 -0.084439 -0.090772 8.54616 2.68997 6.56993 0.185455 -0.070828 0.023389 4.29364 11.02269 6.79280 -0.245957 0.113186 -0.123470 4.05775 5.40438 6.52638 0.168154 -0.075607 -0.008233 0.64103 7.87220 8.94655 -0.009024 0.048623 0.304599 2.57163 8.03777 0.41575 0.482746 0.072288 0.476802 7.47852 11.00064 5.60872 0.113936 0.066550 0.051944 7.50020 5.26293 5.83327 -0.194078 0.014871 0.118853 2.38402 14.58718 9.66075 0.359630 0.055964 0.072072 2.26921 1.51890 9.70700 -0.172614 0.223457 0.225742 6.89927 10.95861 9.64735 0.030230 0.171676 0.001409 7.35122 6.09053 9.60175 -0.001071 0.076297 -0.048055 0.77147 11.04045 6.07060 -0.118601 0.397920 -0.014934 0.77889 5.29715 5.72473 0.157670 -0.090187 0.064824 3.20589 8.10062 2.92295 0.138065 0.028895 0.029711 4.47805 3.87410 1.30318 -0.254987 0.168456 0.056481 4.10632 11.75547 1.51619 -0.059916 -0.130531 0.003743 8.45447 4.39232 1.28568 -0.000990 -0.093960 0.024943 8.80802 11.69105 1.22255 -0.009830 -0.187589 0.200409 0.94911 5.74376 1.37604 0.119265 -0.137880 0.004517 1.53767 11.18847 1.76357 -0.548817 -0.136833 -0.012654 8.46188 6.83436 1.38424 0.296597 0.012518 -0.056951 9.56400 9.37303 1.33325 0.009329 0.425829 0.235770 3.85597 1.49131 1.37707 0.185324 0.139198 0.140914 3.98105 14.11056 1.38758 -0.137432 -0.147232 0.061862 6.11698 2.29493 1.97570 0.099662 0.438057 -0.141064 6.22565 13.01607 1.52973 -0.113185 0.148550 0.117402 9.14323 5.50516 3.34369 -0.040156 -0.000775 0.233709 9.41149 10.60655 3.38542 0.074523 0.160450 -0.395427 4.20601 2.72062 3.46194 -0.026573 -0.124928 0.149077 4.71220 13.10375 3.46545 0.011227 -0.011604 0.236669 7.66919 0.45053 0.36584 -0.025620 0.044385 0.033154 5.74637 -1.20405 9.71672 -0.085707 0.024821 0.135954 0.81542 2.95420 4.09156 0.072526 0.010600 0.006531 1.07724 13.21339 4.03160 0.087516 0.075814 -0.217570 6.12422 6.02130 0.31298 -0.006108 -0.268560 0.053683 5.88252 9.50760 0.32745 -0.069860 -0.051999 0.027887 1.26584 1.96503 0.14590 -0.235149 -0.181379 -0.036585 1.11411 14.26921 0.42992 0.351622 0.010975 0.015577 7.52671 2.80122 4.13914 -0.283268 -0.208743 -0.310671 7.85168 13.18451 3.66144 -0.171975 -0.103785 -0.262889 5.28153 0.07700 7.22000 0.221563 0.005961 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0.045476 0.000494 -0.030003 1.29466 5.17800 6.58414 -0.047672 -0.032537 0.081181 2.72304 8.20428 3.77945 0.073874 -0.033547 -0.176554 4.10627 8.51639 3.10507 -0.122345 -0.085069 0.036960 6.93492 0.70309 0.96319 0.161988 0.073376 -0.061996 7.93651 -0.43022 0.67335 -0.109698 -0.094452 0.008498 5.92450 -0.69185 8.87810 -0.228221 -0.127497 -0.060834 5.52217 -0.54774 10.40028 -0.049268 -0.258467 -0.082966 1.46192 2.64728 4.78501 0.067125 -0.124387 0.006105 1.69632 13.57066 4.73621 0.003815 0.067159 0.184097 0.61906 2.15622 3.54483 -0.009411 -0.021646 0.029487 0.73625 14.04931 3.58913 0.017000 -0.051767 0.191939 5.58147 6.40122 1.03399 -0.211559 0.247658 -0.035172 5.26601 10.19509 0.65209 -0.074330 0.057536 0.070360 6.97352 6.50622 0.45144 0.125214 0.192822 -0.083942 6.74759 9.91478 0.50654 0.109131 0.044195 -0.016496 0.68900 1.47567 0.76544 -0.005065 0.141402 -0.085742 0.54641 14.65796 1.14278 -0.027804 0.099631 0.147635 2.14933 1.96014 0.56049 0.155106 -0.125403 0.099377 1.58784 15.06166 0.09056 -0.098628 -0.083112 -0.019916 7.54104 1.87015 4.48620 0.016501 0.092358 -0.027246 7.58363 14.11061 3.87719 0.076582 0.104358 -0.005782 7.01465 2.65894 3.28059 0.126865 0.053492 0.279093 7.39582 12.96977 2.79276 0.069024 0.078503 0.216026 5.80900 0.07034 6.37008 0.093487 -0.109491 0.243406 4.40607 -0.26964 6.93096 -0.194800 -0.076352 0.132501 ----------------------------------------------------------------------------------- total drift: 0.078049 0.155777 -0.015628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2890700894 eV energy without entropy= -675.2890700894 energy(sigma->0) = -675.28907009 d Force = 0.7713537E-01[ 0.238E-01, 0.130E+00] d Energy = 0.7982064E-01-0.269E-02 d Force = 0.7007817E+02[ 0.707E+02, 0.694E+02] d Ewald = 0.7007983E+02-0.166E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5841793E-01 (-0.3260354E+01) number of electron 560.0000016 magnetization augmentation part 34.6892727 magnetization free energy = -0.666080135014E+03 energy without entropy= -0.666080135014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7279455E-01 (-0.8260338E-01) number of electron 560.0000016 magnetization augmentation part 34.6928039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.666152929560E+03 energy without entropy= -0.666152929560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5929457E-02 (-0.2038874E-02) number of electron 560.0000016 magnetization augmentation part 34.6851281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 1.0527 1.7747 free energy = -0.666147000103E+03 energy without entropy= -0.666147000103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1518826E-02 (-0.1118397E-02) number of electron 560.0000016 magnetization augmentation part 34.6843743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.1543 1.0131 1.0131 free energy = -0.666145481278E+03 energy without entropy= -0.666145481278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5807071E-04 (-0.2301648E-03) number of electron 560.0000016 magnetization augmentation part 34.6846701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.4275 1.0848 1.0848 0.7939 free energy = -0.666145423207E+03 energy without entropy= -0.666145423207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4166403E-04 (-0.3812399E-04) number of electron 560.0000016 magnetization augmentation part 34.6846701 magnetization free energy = -0.666145464871E+03 energy without entropy= -0.666145464871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1475 2 -39.0168 3 -38.4746 4 -38.4953 5 -38.4271 6 -38.5640 7 -39.0669 8 -38.8621 9 -42.5399 10 -42.8518 11 -44.0210 12 -43.5943 13 -44.6373 14 -43.6324 15 -43.7650 16 -44.0380 17 -98.2994 18 -97.7297 19 -98.3853 20 -98.2182 21 -99.4496 22 -98.7112 23 -98.1190 24 -98.0092 25 -98.0990 26 -97.2273 27 -96.5341 28 -97.3082 29 -96.8871 30 -96.7791 31 -97.3565 32 -97.0144 33 -78.2786 34 -77.5271 35 -77.8784 36 -77.4713 37 -78.2264 38 -77.1753 39 -77.6116 40 -77.2614 41 -77.7983 42 -78.1322 43 -78.1010 44 -78.1551 45 -77.9039 46 -77.5854 47 -77.7411 48 -77.6981 49 -79.5849 50 -79.9019 51 -78.8113 52 -78.9544 53 -77.4894 54 -79.4178 55 -78.9081 56 -77.1977 57 -78.7268 58 -78.9661 59 -79.1105 60 -77.8329 61 -77.7444 62 -79.1333 63 -77.8040 64 -79.0369 65 -78.4698 66 -79.0870 67 -78.7042 68 -77.6294 69 -77.7539 70 -78.0503 71 -77.5615 72 -78.9628 73 -78.3942 74 -77.6302 75 -77.5613 76 -76.9473 77 -79.7962 78 -78.9351 79 -78.8065 80 -79.3683 81 -77.4041 82 -76.7713 83 -79.7444 84 -78.5091 85 -78.3727 86 -78.1048 87 -42.5667 88 -43.4881 89 -42.6368 90 -43.7986 91 -42.0648 92 -42.3570 93 -42.4290 94 -42.5092 95 -41.5202 96 -42.9577 97 -41.0821 98 -42.8966 99 -42.1911 100 -41.0386 101 -42.1348 102 -41.1907 103 -42.5532 104 -42.9115 105 -41.7617 106 -41.8623 107 -42.9045 108 -42.1713 109 -40.7922 110 -41.1808 111 -42.6391 112 -43.7397 113 -42.2446 114 -41.9691 115 -42.3542 116 -42.0653 117 -43.1602 118 -41.1700 119 -42.7198 120 -41.4668 121 -40.7960 122 -42.8893 123 -40.5865 124 -43.2734 125 -41.9729 126 -41.8494 127 -41.7253 128 -41.4530 129 -41.5723 130 -41.6956 E-fermi : -3.2616 XC(G=0): -4.1983 alpha+bet : -3.3226 Fermi energy: -3.2616462778 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8968 2.00000 2 -31.7807 2.00000 3 -31.7527 2.00000 4 -31.5962 2.00000 5 -31.2917 2.00000 6 -31.2257 2.00000 7 -31.2146 2.00000 8 -31.1531 2.00000 9 -27.8857 2.00000 10 -27.0658 2.00000 11 -26.7095 2.00000 12 -26.6825 2.00000 13 -26.6054 2.00000 14 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-.137E+02 0.891E+02 -.325E+02 0.200E+01 -.720E+01 -.176E+01 0.124E-03 0.254E-02 -.478E-03 0.142E+02 0.156E+02 0.103E+03 -.179E+02 -.167E+02 -.109E+03 0.366E+01 0.107E+01 0.612E+01 0.993E-03 0.119E-03 0.221E-02 0.161E+02 0.360E+01 0.131E+03 -.195E+02 -.529E+01 -.138E+03 0.340E+01 0.173E+01 0.655E+01 0.221E-04 0.207E-02 -.386E-03 -.301E+02 -.761E+01 0.286E+01 0.343E+02 0.758E+01 -.886E+01 -.401E+01 -.987E-01 0.617E+01 0.144E-02 0.148E-02 0.198E-02 0.698E+02 0.127E+02 -.502E+02 -.769E+02 -.153E+02 0.482E+02 0.707E+01 0.257E+01 0.219E+01 -.464E-03 0.784E-03 0.364E-02 ----------------------------------------------------------------------------------------------- 0.336E+02 0.195E+02 -.767E+02 0.483E-12 0.140E-12 0.995E-13 -.336E+02 -.193E+02 0.764E+02 0.586E-01 -.684E-01 0.200E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16243 8.21018 3.73898 0.042119 0.004446 -0.133135 5.33387 7.81049 6.31514 -0.136018 0.045201 0.164894 5.77314 13.21095 5.81495 -0.004512 -0.022272 0.058725 5.57399 2.95423 6.37184 0.038910 0.092799 0.032267 0.03505 -0.01192 6.25237 0.080222 0.029454 0.059766 3.68150 -0.22881 3.51875 0.009169 0.081060 0.162117 2.86418 5.04727 3.73339 -0.009809 0.003799 -0.024295 3.00894 11.10380 4.31857 -0.057468 0.098034 0.027011 9.07394 12.08558 4.82827 0.067735 0.006350 -0.083929 8.90114 4.00704 5.02870 0.003244 -0.008556 0.030906 2.38751 12.84673 1.15842 0.079982 -0.043409 0.050944 1.67091 3.01938 8.38467 -0.133211 -0.072847 0.174135 0.66252 7.69981 0.82397 0.092700 -0.177422 -0.052466 2.42261 8.27233 8.19843 0.182884 -0.034030 0.286246 6.44625 4.25900 1.35018 -0.167637 0.016178 0.013917 5.90537 12.80541 9.42728 -0.082395 -0.488366 0.009335 8.67582 13.23772 7.86236 -0.014683 -0.066683 -0.507593 8.54572 2.71194 8.09586 0.094836 -0.043761 0.049600 3.97148 10.67228 8.18365 0.127982 -0.048185 -0.052449 3.59715 5.37459 7.93608 0.050273 -0.041335 -0.049519 -0.45604 5.55330 1.87692 -0.128764 0.036477 -0.058957 0.08807 10.77192 1.91180 0.100544 0.026012 -0.189657 4.58854 2.55794 2.04329 0.076115 0.093061 0.055406 4.84549 12.99726 1.98925 -0.032820 -0.008980 0.127634 2.22087 8.20898 5.83403 -0.279155 -0.036309 -0.364013 8.25320 8.17534 6.75160 0.128001 -0.037676 0.058338 2.84244 14.34041 6.22473 0.009312 -0.017057 -0.047661 2.56208 2.03406 6.40140 -0.119506 0.042512 0.039763 6.78148 -0.11255 4.62291 -0.012826 0.089791 0.012533 0.49252 -0.06946 2.99292 0.072466 -0.008366 -0.116302 5.90970 5.85903 3.40377 -0.048769 -0.021276 -0.115725 5.60738 9.62972 3.78972 -0.038595 -0.026482 -0.048155 4.22010 11.85513 9.08551 0.073132 0.189029 -0.023419 4.33307 4.45147 8.79172 0.102037 -0.062113 -0.146517 9.13446 11.87281 8.25733 -0.172422 0.024305 0.058414 9.41999 3.87644 8.52070 -0.011891 -0.049007 0.021094 7.19130 13.34235 8.13585 0.112629 -0.000529 -0.213496 7.17953 2.83733 8.58269 0.103484 -0.043873 0.093778 9.38043 14.30670 8.55432 0.049133 0.031246 0.099722 9.27301 1.49448 8.56575 0.036017 0.032190 -0.167079 4.79561 9.49619 8.60699 0.080868 0.054459 0.055704 3.66076 6.78257 8.49166 -0.123365 -0.054719 -0.162110 2.53126 10.24755 8.35711 0.193849 0.125914 -0.023103 2.12646 4.95692 7.94607 0.065769 -0.055234 0.076060 8.79856 13.41241 6.36806 0.115268 -0.029263 0.243594 8.54758 2.68991 6.57328 0.187572 -0.091544 -0.051101 4.29182 11.03478 6.79404 -0.213944 0.032262 0.000567 4.05689 5.39847 6.52534 0.141695 -0.021572 0.070806 0.63453 7.86888 8.95531 0.074851 -0.044605 0.147622 2.57837 8.03799 0.41822 0.115711 0.047308 0.061380 7.48197 11.00206 5.60732 0.082965 -0.005954 0.056119 7.49796 5.26150 5.83676 -0.188332 -0.076201 0.102160 2.38937 14.59945 9.65912 -0.105181 0.006534 0.128164 2.27093 1.52110 9.71514 0.042524 0.107552 0.172897 6.89716 10.97278 9.65705 -0.002122 0.211003 0.053042 7.35096 6.08849 9.59573 -0.067465 -0.012510 -0.037143 0.76895 11.04532 6.06942 -0.043141 0.008844 0.022195 0.77898 5.29782 5.72154 0.123261 -0.074104 0.031690 3.21105 8.10185 2.92216 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0.73741 14.05070 3.59738 -0.042012 0.128041 0.087005 5.57643 6.41921 1.02240 -0.186827 0.212356 -0.065434 5.26240 10.19482 0.65113 -0.045652 0.008081 0.054879 6.97104 6.51761 0.44040 -0.027578 0.068245 -0.096418 6.74480 9.91863 0.50128 0.034814 -0.002451 -0.030217 0.68263 1.47633 0.76030 -0.060974 0.094953 -0.036729 0.55073 14.66307 1.14646 0.023127 0.048096 0.085407 2.14812 1.95297 0.56418 -0.028656 -0.121161 0.003294 1.57729 15.05862 0.07995 -0.036892 -0.012864 -0.064714 7.53888 1.87292 4.48935 0.002664 0.095937 -0.049092 7.58391 14.11261 3.87550 0.122981 -0.071350 -0.052787 7.01661 2.65908 3.28280 -0.019668 0.011757 0.041515 7.39490 12.97120 2.79352 -0.028366 0.020584 -0.000070 5.80966 0.06984 6.38551 0.144952 -0.124803 0.166579 4.40062 -0.26566 6.93818 -0.046158 -0.041342 0.177190 ----------------------------------------------------------------------------------- total drift: -0.014289 0.100942 -0.077159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4082211776 eV energy without entropy= -675.4082211776 energy(sigma->0) = -675.40822118 d Force = 0.1186992E+00[ 0.684E-01, 0.169E+00] d Energy = 0.1191511E+00-0.452E-03 d Force = 0.3340463E+02[ 0.336E+02, 0.332E+02] d Ewald = 0.3340527E+02-0.637E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.119151 1 .order -0.118699 -0.169001 -0.068398 (g-gl).g = 0.379E+00 g.g = 0.500E+00 gl.gl = 0.672E+00 g(Force) = 0.500E+00 g(Stress)= 0.000E+00 ortho = 0.748E-01 gamma = 0.56384 trial = 0.31193 opt step = 0.51498 (harmonic = 0.52401) maximal distance =0.04131929 next E = -675.430607 (d E = -0.14154) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2076555E-02 (-0.1385932E+01) number of electron 559.9999985 magnetization augmentation part 34.6911280 magnetization free energy = -0.666143346652E+03 energy without entropy= -0.666143346652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3085279E-01 (-0.3510228E-01) number of electron 559.9999985 magnetization augmentation part 34.6932488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.666174199444E+03 energy without entropy= -0.666174199444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2490931E-02 (-0.8637120E-03) number of electron 559.9999985 magnetization augmentation part 34.6893305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 1.0473 1.8385 free energy = -0.666171708513E+03 energy without entropy= -0.666171708513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6409978E-03 (-0.4892786E-03) number of electron 559.9999985 magnetization augmentation part 34.6888806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.1782 1.0005 1.0005 free energy = -0.666171067515E+03 energy without entropy= -0.666171067515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7415183E-05 (-0.1025060E-03) number of electron 559.9999985 magnetization augmentation part 34.6890757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.4300 1.0708 1.0708 0.7934 free energy = -0.666171074930E+03 energy without entropy= -0.666171074930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4716452E-04 (-0.1779487E-04) number of electron 559.9999985 magnetization augmentation part 34.6890757 magnetization free energy = -0.666171122095E+03 energy without entropy= -0.666171122095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1274 2 -39.0096 3 -38.4444 4 -38.5067 5 -38.4333 6 -38.5599 7 -39.0518 8 -38.8350 9 -42.5130 10 -42.8653 11 -44.0210 12 -43.5738 13 -44.6511 14 -43.6178 15 -43.7287 16 -44.0067 17 -98.3021 18 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102234.54038101381.52163************ 519.28849 283.52465 363.65285 Hartree111408.08844110687.92462************ 332.31419 191.83766 296.84458 E(xc) -2505.73990 -2506.76303 -2505.02391 0.43648 1.29617 1.48896 Local ************************208175.33146 -841.83938 -419.66958 -652.85934 n-local -668.50713 -674.79535 -683.02343 3.37610 -3.74016 -2.69146 augment 155.12120 157.49854 160.66123 -0.36657 -2.62358 0.34784 Kinetic 10205.18459 10234.61729 10258.98690 -14.33040 -50.12978 -6.75443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.48335 -10.35301 -7.88781 0.54798 -0.16154 0.41097 ------------------------------------------------------------------------------------- Total 4.41077 -5.42672 -1.62995 -0.57312 0.33386 0.43998 in kB 1.99304 -2.45211 -0.73651 -0.25897 0.15086 0.19881 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and 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-0.038379 0.67849 1.47676 0.75696 -0.095955 0.066859 -0.007678 0.55355 14.66640 1.14886 0.056215 0.013437 0.044071 2.14733 1.94831 0.56658 -0.146602 -0.119298 -0.060782 1.57043 15.05665 0.07305 0.000570 0.029657 -0.094041 7.53747 1.87473 4.49140 -0.007048 0.098162 -0.064316 7.58410 14.11391 3.87441 0.152926 -0.184293 -0.084412 7.01789 2.65917 3.28423 -0.119751 -0.018066 -0.122696 7.39431 12.97214 2.79401 -0.096803 -0.019348 -0.145147 5.81008 0.06951 6.39556 0.180219 -0.134199 0.114947 4.39708 -0.26307 6.94287 0.052882 -0.021810 0.208240 ----------------------------------------------------------------------------------- total drift: -0.051642 0.115491 -0.085975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4309653769 eV energy without entropy= -675.4309653769 energy(sigma->0) = -675.43096538 d Force = 0.2242360E-01[ 0.326E-03, 0.445E-01] d Energy = 0.2274420E-01-0.321E-03 d Force = 0.2191852E+02[ 0.220E+02, 0.219E+02] d Ewald = 0.2191873E+02-0.205E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3143677E-01 (-0.4063048E+01) number of electron 559.9999928 magnetization augmentation part 34.7061601 magnetization free energy = -0.666202511700E+03 energy without entropy= -0.666202511700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9055993E-01 (-0.1004283E+00) number of electron 559.9999928 magnetization augmentation part 34.7094932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.666293071631E+03 energy without entropy= -0.666293071631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5790707E-02 (-0.2251934E-02) number of electron 559.9999928 magnetization augmentation part 34.7030606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 1.0434 1.7951 free energy = -0.666287280924E+03 energy without entropy= -0.666287280924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1557081E-02 (-0.1604984E-02) number of electron 559.9999928 magnetization augmentation part 34.7015922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.0578 0.9604 0.9604 free energy = -0.666285723843E+03 energy without entropy= -0.666285723843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5308533E-04 (-0.3001901E-03) number of electron 559.9999928 magnetization augmentation part 34.7015129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4405 1.0503 1.0503 0.7973 free energy = -0.666285670757E+03 energy without entropy= -0.666285670757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7301114E-04 (-0.7239128E-04) number of electron 559.9999928 magnetization augmentation part 34.7015129 magnetization free energy = -0.666285743769E+03 energy without entropy= -0.666285743769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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-49.82215 -6.68158 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.49550 -10.34153 -7.88412 0.54798 -0.16554 0.39469 ------------------------------------------------------------------------------------- Total 5.52060 -4.95458 -0.63488 -1.06366 -0.22255 0.00838 in kB 2.49453 -2.23877 -0.28687 -0.48062 -0.10056 0.00379 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.16648 8.21494 3.72872 0.039660 0.036529 -0.121815 5.33596 7.80882 6.32957 -0.137080 0.048173 0.139015 5.77622 13.21629 5.81663 -0.003723 -0.034700 0.043267 5.57613 2.95528 6.37848 0.047803 0.093974 0.039144 0.04296 -0.01822 6.25537 0.071110 0.027902 0.047877 3.68449 -0.22713 3.52046 0.000893 0.065861 0.166229 2.86582 5.03659 3.73055 -0.013891 0.030907 -0.023758 3.01156 11.10781 4.31916 -0.072678 0.079877 0.027070 9.07882 12.08708 4.82286 0.058815 -0.001256 -0.127572 8.89813 4.00953 5.03348 0.018378 -0.042670 -0.011450 2.39123 12.84995 1.16801 -0.003553 -0.029230 0.025414 1.66860 2.99805 8.36555 -0.114406 -0.017574 0.317450 0.66593 7.68361 0.81226 0.077200 0.013023 0.044122 2.40626 8.27924 8.20278 0.120731 -0.080309 0.111365 6.43308 4.27827 1.37716 -0.224588 0.067404 -0.026882 5.89700 12.80854 9.42534 0.035203 -0.546769 -0.086929 8.68241 13.23402 7.85566 -0.213485 -0.042632 -0.316059 8.55474 2.70550 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0.114048 0.120149 1.47415 2.64661 4.77109 0.024045 -0.104942 0.005247 1.69737 13.57395 4.75201 0.008238 0.054029 0.104955 0.61915 2.16554 3.53809 -0.004735 -0.005465 0.044341 0.73802 14.05700 3.61152 -0.055021 0.202150 0.006733 5.56530 6.45233 1.00154 -0.057026 0.092594 -0.205468 5.25592 10.19397 0.65026 -0.015087 -0.037271 0.044380 6.96486 6.53647 0.42023 -0.134455 -0.053683 -0.088708 6.73988 9.92451 0.49185 -0.036212 -0.042283 -0.035475 0.67042 1.47852 0.75157 -0.125008 0.038720 0.020774 0.55888 14.67184 1.15334 0.099486 -0.027093 -0.004375 2.14373 1.93904 0.56937 -0.110938 -0.122063 -0.046563 1.55964 15.05402 0.06067 0.032167 0.043176 -0.106415 7.53514 1.87916 4.49358 -0.009288 -0.066569 -0.006044 7.58686 14.11298 3.87132 0.100466 -0.016751 -0.058215 7.01796 2.65901 3.28451 -0.149975 -0.030550 -0.180742 7.39181 12.97329 2.79245 -0.100280 -0.011690 -0.161831 5.81366 0.06682 6.41321 0.156159 -0.144242 0.130627 4.39236 -0.25936 6.95362 0.126789 -0.016513 0.218692 ----------------------------------------------------------------------------------- total drift: 0.015372 0.050692 -0.042749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5422565653 eV energy without entropy= -675.5422565653 energy(sigma->0) = -675.54225657 d Force = 0.1099828E+00[ 0.731E-01, 0.147E+00] d Energy = 0.1112912E+00-0.131E-02 d Force = 0.2910238E+02[ 0.295E+02, 0.287E+02] d Ewald = 0.2910208E+02 0.306E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111291 1 .order -0.109983 -0.146854 -0.073112 (g-gl).g = 0.476E+00 g.g = 0.437E+00 gl.gl = 0.500E+00 g(Force) = 0.437E+00 g(Stress)= 0.000E+00 ortho = 0.160E-02 gamma = 0.95365 trial = 0.33487 opt step = 0.61275 (harmonic = 0.66688) maximal distance =0.04744296 next E = -675.573339 (d E = -0.14237) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1690717E-01 (-0.2804623E+01) number of electron 559.9999903 magnetization augmentation part 34.7137519 magnetization free energy = -0.666268763592E+03 energy without entropy= -0.666268763592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6234046E-01 (-0.6916567E-01) number of electron 559.9999903 magnetization augmentation part 34.7164653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.666331104053E+03 energy without entropy= -0.666331104053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3952271E-02 (-0.1552150E-02) number of electron 559.9999903 magnetization augmentation part 34.7117701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0395 1.8331 free energy = -0.666327151782E+03 energy without entropy= -0.666327151782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1058672E-02 (-0.1105385E-02) number of electron 559.9999903 magnetization augmentation part 34.7106427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.0847 0.9602 0.9602 free energy = -0.666326093110E+03 energy without entropy= -0.666326093110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1809392E-04 (-0.2117376E-03) number of electron 559.9999903 magnetization augmentation part 34.7104715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.4511 1.0543 1.0543 0.7953 free energy = -0.666326075016E+03 energy without entropy= -0.666326075016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7197263E-04 (-0.5095649E-04) number of electron 559.9999903 magnetization augmentation part 34.7104715 magnetization free energy = -0.666326146989E+03 energy without entropy= -0.666326146989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251527 Edisp (eV): -9.25369 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102155.06770101293.75538************ 508.50721 282.72430 347.15234 Hartree111332.49752110598.17159************ 334.93804 197.33372 289.51612 E(xc) -2506.21606 -2507.22711 -2505.41796 0.41060 1.27415 1.44966 Local ************************207957.26421 -836.87467 -425.57886 -629.70556 n-local -668.66373 -675.12556 -683.10072 2.73088 -4.13882 -2.87053 augment 155.38119 157.50274 160.84241 -0.24030 -2.66327 0.31850 Kinetic 10209.12164 10235.42996 10260.29620 -11.43066 -49.50768 -6.61371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.50451 -10.32787 -7.87949 0.54641 -0.16804 0.38018 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5798323511 eV energy without entropy= -675.5798323511 energy(sigma->0) = -675.57983235 d Force = 0.3599655E-01[ 0.113E-01, 0.607E-01] d Energy = 0.3757579E-01-0.158E-02 d Force = 0.2468875E+02[ 0.249E+02, 0.244E+02] d Ewald = 0.2468865E+02 0.100E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3820690E-01 (-0.4575236E+01) number of electron 559.9999898 magnetization augmentation part 34.7124491 magnetization free energy = -0.666364281916E+03 energy without entropy= -0.666364281916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1001829E+00 (-0.1123411E+00) number of electron 559.9999898 magnetization augmentation part 34.7197478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.666464464777E+03 energy without entropy= -0.666464464777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6567899E-02 (-0.2555304E-02) number of electron 559.9999898 magnetization augmentation part 34.7125246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0438 1.8207 free energy = -0.666457896877E+03 energy without entropy= -0.666457896877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2085799E-02 (-0.1924028E-02) number of electron 559.9999898 magnetization augmentation part 34.7081773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.1059 0.9433 0.9433 free energy = -0.666455811078E+03 energy without entropy= -0.666455811078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9913456E-05 (-0.3675151E-03) number of electron 559.9999898 magnetization augmentation part 34.7091597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.4149 1.0283 1.0283 0.8283 free energy = -0.666455801164E+03 energy without entropy= -0.666455801164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6048589E-04 (-0.1017796E-03) number of electron 559.9999898 magnetization augmentation part 34.7095629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.4602 1.0742 1.0742 0.9589 0.9589 free energy = -0.666455861650E+03 energy without entropy= -0.666455861650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3714069E-04 (-0.8678604E-05) number of electron 559.9999898 magnetization augmentation part 34.7095629 magnetization free energy = -0.666455898791E+03 energy without entropy= -0.666455898791E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-0.000 -0.000 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251569 Edisp (eV): -9.25249 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102113.13044101240.57409************ 514.49610 286.43677 334.10137 Hartree111290.08840110543.92896************ 337.95369 198.02499 282.26490 E(xc) -2506.23959 -2507.25907 -2505.39914 0.40136 1.26389 1.42695 Local ************************207845.27976 -846.74837 -430.01617 -610.08156 n-local -668.34620 -674.91738 -682.17897 3.09285 -3.81256 -2.85052 augment 155.39669 157.44441 160.93731 -0.12469 -2.61759 0.33186 Kinetic 10209.26286 10235.09924 10259.81535 -10.64750 -49.32801 -6.23649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.52362 -10.29657 -7.86642 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2.17146 3.53522 -0.011308 -0.015785 0.028277 0.73723 14.06931 3.62656 0.086413 -0.076287 0.067030 5.55258 6.48928 0.97282 -0.067789 0.108796 -0.139898 5.24873 10.19187 0.65065 -0.026909 -0.000400 0.063012 6.95426 6.55448 0.39639 0.040266 0.004286 -0.024772 6.73343 9.92935 0.48086 0.052322 0.020258 -0.008139 0.65381 1.48193 0.74301 -0.051482 0.075752 -0.053610 0.57066 14.68006 1.16022 0.034176 0.018682 0.092647 2.13595 1.92075 0.57350 0.086493 -0.123595 0.054282 1.54201 15.05030 0.03722 -0.017071 -0.095588 -0.026583 7.53093 1.88290 4.49817 -0.004079 -0.094782 0.021010 7.59267 14.11375 3.86534 0.040876 0.211333 -0.000995 7.01479 2.65796 3.28065 0.007050 0.036813 0.071916 7.38558 12.97517 2.78644 0.041404 0.067195 0.079213 5.82242 0.05933 6.44638 0.037406 -0.160179 0.243895 4.38792 -0.25317 6.97653 -0.000576 -0.084437 0.140740 ----------------------------------------------------------------------------------- total drift: 0.067384 0.033077 0.093871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7083888484 eV energy without entropy= -675.7083888484 energy(sigma->0) = -675.70838885 d Force = 0.1281231E+00[ 0.753E-01, 0.181E+00] d Energy = 0.1285565E+00-0.433E-03 d Force = 0.3994529E+02[ 0.403E+02, 0.396E+02] d Ewald = 0.3994459E+02 0.705E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.128556 1 .order -0.128123 -0.180969 -0.075278 (g-gl).g = 0.335E+00 g.g = 0.432E+00 gl.gl = 0.437E+00 g(Force) = 0.432E+00 g(Stress)= 0.000E+00 ortho = 0.407E-01 gamma = 0.76636 trial = 0.39044 opt step = 0.65747 (harmonic = 0.66853) maximal distance =0.03905441 next E = -675.734269 (d E = -0.15444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1382412E-01 (-0.2141182E+01) number of electron 559.9999896 magnetization augmentation part 34.7093490 magnetization free energy = -0.666442037531E+03 energy without entropy= -0.666442037531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4643684E-01 (-0.5210136E-01) number of electron 559.9999896 magnetization augmentation part 34.7137795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 0.9263 free energy = -0.666488474368E+03 energy without entropy= -0.666488474368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3060031E-02 (-0.1169684E-02) number of electron 559.9999896 magnetization augmentation part 34.7100600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0431 1.8417 free energy = -0.666485414337E+03 energy without entropy= -0.666485414337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9909355E-03 (-0.9148568E-03) number of electron 559.9999896 magnetization augmentation part 34.7073596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.1035 0.9315 0.9315 free energy = -0.666484423401E+03 energy without entropy= -0.666484423401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1442211E-05 (-0.1778558E-03) number of electron 559.9999896 magnetization augmentation part 34.7079556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.4057 1.0128 1.0128 0.8307 free energy = -0.666484424843E+03 energy without entropy= -0.666484424843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2983269E-04 (-0.4869604E-04) number of electron 559.9999896 magnetization augmentation part 34.7079556 magnetization free energy = -0.666484454676E+03 energy without entropy= -0.666484454676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1196 2 -39.0560 3 -38.5089 4 -38.5502 5 -38.4502 6 -38.5350 7 -39.0295 8 -38.8311 9 -42.5368 10 -42.9049 11 -43.8188 12 -43.5409 13 -44.6280 14 -43.7583 15 -43.5887 16 -43.7959 17 -98.3022 18 -97.7918 19 -98.4489 20 -98.2110 21 -99.3974 22 -98.6363 23 -98.0934 24 -97.9983 25 -98.0096 26 -97.2688 27 -96.5757 28 -97.4000 29 -96.9217 30 -96.7615 31 -97.4078 32 -97.0021 33 -78.3068 34 -77.5049 35 -77.8268 36 -77.5642 37 -78.1928 38 -77.2299 39 -77.6109 40 -77.3544 41 -77.8499 42 -78.1781 43 -78.2396 44 -78.1341 45 -78.0080 46 -77.6031 47 -77.8012 48 -77.6592 49 -79.6604 50 -79.9129 51 -78.8432 52 -78.9792 53 -77.5857 54 -79.4043 55 -79.0066 56 -77.2338 57 -78.6904 58 -78.9952 59 -79.0140 60 -77.7800 61 -77.7169 62 -79.0479 63 -77.7274 64 -78.9470 65 -78.3802 66 -79.0454 67 -78.6529 68 -77.5850 69 -77.6700 70 -78.0749 71 -77.5388 72 -78.9725 73 -78.3172 74 -77.5963 75 -77.6495 76 -76.9327 77 -79.8420 78 -78.9932 79 -78.7195 80 -79.4498 81 -77.4401 82 -76.7535 83 -79.5920 84 -78.5125 85 -78.4043 86 -78.2497 87 -42.5829 88 -43.4995 89 -42.5167 90 -43.8202 91 -42.0626 92 -42.3796 93 -42.4899 94 -42.4448 95 -41.5909 96 -42.9831 97 -41.1966 98 -42.9048 99 -42.2289 100 -41.1191 101 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2.00000 273 -4.0134 2.00000 274 -3.9989 2.00000 275 -3.9867 2.00000 276 -3.9477 2.00000 277 -3.8884 2.00000 278 -3.8021 2.00000 279 -3.5822 2.00000 280 -3.5554 2.00000 281 0.1879 0.00000 282 0.6011 0.00000 283 1.1184 0.00000 284 1.2047 0.00000 285 1.4622 0.00000 286 1.5965 0.00000 287 1.7998 0.00000 288 1.8978 0.00000 289 2.2372 0.00000 290 2.3646 0.00000 291 2.4391 0.00000 292 2.5548 0.00000 293 2.6371 0.00000 294 2.6640 0.00000 295 2.6995 0.00000 296 2.7706 0.00000 297 2.8655 0.00000 298 2.8961 0.00000 299 2.9261 0.00000 300 2.9947 0.00000 301 3.0841 0.00000 302 3.1169 0.00000 303 3.1850 0.00000 304 3.2273 0.00000 305 3.2527 0.00000 306 3.2837 0.00000 307 3.3371 0.00000 308 3.3476 0.00000 309 3.4125 0.00000 310 3.4403 0.00000 311 3.4476 0.00000 312 3.5006 0.00000 313 3.5334 0.00000 314 3.5743 0.00000 315 3.6115 0.00000 316 3.6554 0.00000 317 3.6702 0.00000 318 3.7328 0.00000 319 3.7674 0.00000 320 3.8048 0.00000 321 3.8263 0.00000 322 3.8588 0.00000 323 3.8902 0.00000 324 3.9226 0.00000 325 3.9540 0.00000 326 3.9796 0.00000 327 4.0311 0.00000 328 4.0572 0.00000 329 4.0850 0.00000 330 4.1165 0.00000 331 4.1486 0.00000 332 4.1865 0.00000 333 4.2050 0.00000 334 4.2242 0.00000 335 4.2499 0.00000 336 4.2657 0.00000 337 4.2841 0.00000 338 4.3373 0.00000 339 4.3499 0.00000 340 4.3626 0.00000 341 4.3865 0.00000 342 4.4297 0.00000 343 4.4532 0.00000 344 4.4648 0.00000 345 4.5007 0.00000 346 4.5486 0.00000 347 4.5719 0.00000 348 4.5853 0.00000 349 4.6003 0.00000 350 4.6046 0.00000 351 4.6649 0.00000 352 4.6811 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8685 2.00000 2 -31.7881 2.00000 3 -31.7437 2.00000 4 -31.5660 2.00000 5 -31.2681 2.00000 6 -31.2651 2.00000 7 -31.2583 2.00000 8 -31.1787 2.00000 9 -27.8299 2.00000 10 -27.0582 2.00000 11 -26.8029 2.00000 12 -26.7385 2.00000 13 -26.6146 2.00000 14 -26.5138 2.00000 15 -26.4481 2.00000 16 -26.2320 2.00000 17 -24.5054 2.00000 18 -24.3830 2.00000 19 -24.2555 2.00000 20 -24.2466 2.00000 21 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0.007656 0.64703 1.48326 0.74021 0.019540 0.114945 -0.121887 0.57570 14.68258 1.16237 -0.037017 0.076625 0.188522 2.13267 1.91349 0.57474 0.203810 -0.122496 0.119395 1.53609 15.04926 0.02821 -0.066216 -0.198326 0.041606 7.52938 1.88294 4.50008 0.000946 -0.019406 0.006091 7.59508 14.11481 3.86300 0.030662 0.271061 0.022408 7.01258 2.65732 3.27785 0.122708 0.090129 0.263637 7.38273 12.97580 2.78322 0.135286 0.114627 0.240845 5.82637 0.05573 6.45905 -0.030043 -0.165406 0.308502 4.38757 -0.25104 6.98609 -0.136914 -0.131508 0.076281 ----------------------------------------------------------------------------------- total drift: 0.013577 -0.002306 0.106186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7359321728 eV energy without entropy= -675.7359321728 energy(sigma->0) = -675.73593217 d Force = 0.2702810E-01[ 0.257E-02, 0.515E-01] d Energy = 0.2754332E-01-0.515E-03 d Force = 0.2768198E+02[ 0.278E+02, 0.275E+02] d Ewald = 0.2768181E+02 0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9562982E-02 (-0.5800881E+01) number of electron 559.9999907 magnetization augmentation part 34.7049869 magnetization free energy = -0.666474861862E+03 energy without entropy= -0.666474861862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1295586E+00 (-0.1445260E+00) number of electron 559.9999907 magnetization augmentation part 34.7162478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.666604420444E+03 energy without entropy= -0.666604420444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8041941E-02 (-0.3308667E-02) number of electron 559.9999907 magnetization augmentation part 34.7051235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 1.0672 1.7436 free energy = -0.666596378503E+03 energy without entropy= -0.666596378503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2419719E-02 (-0.2252848E-02) number of electron 559.9999907 magnetization augmentation part 34.6994563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.1002 0.9820 0.9820 free energy = -0.666593958785E+03 energy without entropy= -0.666593958785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1022577E-03 (-0.4347282E-03) number of electron 559.9999907 magnetization augmentation part 34.7015348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.4622 1.0689 1.0689 0.8174 free energy = -0.666593856527E+03 energy without entropy= -0.666593856527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7430187E-04 (-0.1017281E-03) number of electron 559.9999907 magnetization augmentation part 34.7015505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.5109 1.1218 1.1218 0.9591 0.9591 free energy = -0.666593930829E+03 energy without entropy= -0.666593930829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1650716E-04 (-0.8778846E-05) number of electron 559.9999907 magnetization augmentation part 34.7015505 magnetization free energy = -0.666593947336E+03 energy without entropy= -0.666593947336E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1014 2 -39.0725 3 -38.4768 4 -38.5630 5 -38.4379 6 -38.5129 7 -39.0193 8 -38.8124 9 -42.5055 10 -42.9149 11 -43.8170 12 -43.5137 13 -44.5959 14 -43.7922 15 -43.5343 16 -43.7317 17 -98.3184 18 -97.8112 19 -98.4696 20 -98.2097 21 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275 -3.9629 2.00000 276 -3.9466 2.00000 277 -3.8898 2.00000 278 -3.8336 2.00000 279 -3.5758 2.00000 280 -3.5482 2.00000 281 0.1839 0.00000 282 0.6307 0.00000 283 1.1402 0.00000 284 1.2160 0.00000 285 1.4730 0.00000 286 1.6096 0.00000 287 1.8053 0.00000 288 1.9127 0.00000 289 2.2514 0.00000 290 2.3681 0.00000 291 2.4517 0.00000 292 2.5699 0.00000 293 2.6347 0.00000 294 2.6569 0.00000 295 2.7310 0.00000 296 2.7793 0.00000 297 2.8675 0.00000 298 2.9049 0.00000 299 2.9533 0.00000 300 3.0141 0.00000 301 3.0795 0.00000 302 3.1213 0.00000 303 3.1913 0.00000 304 3.2397 0.00000 305 3.2566 0.00000 306 3.2923 0.00000 307 3.3514 0.00000 308 3.3576 0.00000 309 3.4199 0.00000 310 3.4518 0.00000 311 3.4673 0.00000 312 3.5092 0.00000 313 3.5431 0.00000 314 3.5762 0.00000 315 3.6180 0.00000 316 3.6623 0.00000 317 3.6836 0.00000 318 3.7326 0.00000 319 3.7799 0.00000 320 3.8101 0.00000 321 3.8284 0.00000 322 3.8489 0.00000 323 3.8934 0.00000 324 3.9235 0.00000 325 3.9555 0.00000 326 3.9827 0.00000 327 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0.286549 8.57870 2.67857 6.58302 0.014974 0.013172 -0.064079 4.26712 11.08814 6.79751 0.072327 -0.127317 -0.072627 4.06546 5.37753 6.52404 0.002645 0.064998 -0.239211 0.60894 7.84474 9.00945 0.000823 0.050286 -0.011460 2.57404 8.04393 0.38113 0.464091 -0.061741 0.497080 7.50116 11.00031 5.60168 0.059444 0.016251 0.048443 7.46229 5.24231 5.86520 -0.078822 0.014296 -0.015176 2.40344 14.65439 9.65459 -0.035932 0.122764 0.112771 2.28346 1.55287 9.77424 0.016246 -0.147028 0.063839 6.88289 11.06491 9.71780 0.221508 -0.220304 -0.045638 7.34233 6.07028 9.55994 0.011940 0.011899 -0.036141 0.75730 11.04877 6.06776 0.067162 -0.053829 -0.131917 0.78979 5.29247 5.71123 0.007433 -0.046168 0.177127 3.23211 8.09715 2.89994 0.019103 0.030017 0.022883 4.39204 3.87469 1.32151 -0.166916 0.123769 0.116300 4.10657 11.76896 1.46134 0.096304 -0.142177 -0.039276 8.40800 4.39850 1.31547 -0.099900 -0.065247 -0.012644 8.76329 11.61834 1.19301 0.115155 -0.259451 0.092370 0.92847 5.68396 1.37137 0.302286 -0.080032 0.049256 1.52307 11.21816 1.73017 -0.321606 -0.119828 -0.059553 8.49659 6.85458 1.37697 0.029721 -0.146355 -0.134966 0.02744 9.33697 1.38328 0.020596 0.314083 0.130620 3.89289 1.45993 1.37341 0.012842 -0.104985 -0.129165 3.96495 14.12538 1.42058 -0.033786 -0.090306 -0.045552 6.12747 2.38075 1.93509 -0.066345 0.088947 0.003244 6.22297 13.04939 1.52285 0.046858 0.101566 -0.166888 9.10717 5.53162 3.35895 0.081750 -0.042739 -0.081716 9.43464 10.66149 3.37210 0.041478 -0.095863 -0.232258 4.22033 2.66579 3.46453 -0.019910 -0.068632 0.064929 4.72628 13.05368 3.45727 -0.023144 0.017688 -0.190003 7.71941 0.45681 0.34429 0.097880 -0.059971 0.041278 5.72946 -1.33581 9.69228 -0.090466 0.003061 0.026787 0.83194 2.96516 4.08636 0.007361 -0.033763 0.013493 1.12721 13.22882 4.02248 -0.098165 0.201441 0.002467 6.11459 6.04380 0.31765 -0.050865 -0.021663 -0.156100 5.86614 9.49586 0.35540 0.021059 -0.024034 -0.016015 1.27041 1.88621 0.11073 0.146191 -0.124469 -0.043381 1.12740 14.26393 0.45527 0.092612 -0.008324 0.018731 7.50861 2.81004 4.14178 -0.074475 -0.239804 -0.116741 7.86716 13.19615 3.63315 -0.189785 0.132499 -0.050051 5.28331 0.00833 7.32069 0.041762 0.048808 0.171383 -0.15913 7.65881 8.39256 0.119590 0.064634 -0.018324 0.24252 8.45665 9.66716 -0.088019 0.013145 0.178817 2.94712 8.22988 1.33501 -0.303508 -0.123698 -0.455353 3.20831 7.42058 -0.02582 -0.209944 0.190853 -0.005696 6.83431 10.58985 4.98106 -0.052109 -0.056203 -0.000801 6.91113 5.58389 5.10752 -0.008127 -0.040781 0.030885 7.75960 10.28292 6.22256 0.028143 -0.031092 -0.026238 7.76161 6.01519 6.40557 -0.026179 -0.018812 -0.102747 2.88814 14.23984 8.91945 0.054789 -0.052769 -0.135239 2.94489 0.83146 9.67900 -0.077669 0.238561 -0.223146 1.47322 14.40143 9.44583 0.032127 0.121249 -0.028398 1.48905 1.01931 9.98196 -0.211407 0.153595 -0.076182 7.70505 11.14298 9.15721 0.115374 -0.062289 0.151998 7.82101 5.22107 9.50089 0.032415 -0.004601 -0.095105 6.34188 10.30693 9.35812 -0.063027 0.047143 0.116307 6.41667 5.80401 9.70664 -0.031088 -0.066482 -0.069436 0.92632 10.08394 6.06162 -0.002200 -0.003004 -0.048990 0.66145 6.26030 5.63894 -0.021033 -0.113145 0.044398 0.50165 11.28419 7.00548 0.042800 -0.013889 0.061532 1.26595 5.16161 6.58956 0.026174 -0.020753 0.053526 2.76830 8.21942 3.77130 -0.025210 -0.131252 -0.335213 4.12649 8.51807 3.08494 -0.011719 -0.075751 -0.086588 7.00978 0.80072 0.92190 0.056299 0.087162 0.000565 7.87142 -0.44991 0.66231 -0.134672 0.006605 -0.027042 5.79863 -0.77266 8.85773 -0.230200 0.014234 0.089664 5.50156 -0.79473 10.45702 -0.165072 0.289193 0.015883 1.49097 2.63553 4.75448 0.000966 -0.071006 0.049901 1.69802 13.58073 4.77810 0.023825 -0.025578 -0.012674 0.61860 2.17622 3.53373 -0.021838 -0.045231 -0.000795 0.73960 14.07790 3.64228 0.129733 -0.111236 0.028256 5.53886 6.52627 0.94150 -0.136678 0.181653 -0.015494 5.24134 10.18991 0.65329 -0.020954 0.025549 0.077628 6.94603 6.57067 0.37395 0.080003 -0.010612 0.026118 6.72945 9.93434 0.47065 0.004499 0.019840 -0.000213 0.63710 1.48774 0.73333 -0.125283 0.005182 0.025889 0.58258 14.68807 1.16968 0.016534 0.077598 0.136160 2.13203 1.89981 0.57918 -0.083922 -0.131306 -0.029835 1.52563 15.04342 0.01535 0.037876 0.012740 -0.041945 7.52703 1.88260 4.50311 -0.013612 0.122998 -0.059906 7.59941 14.12220 3.85992 0.120332 -0.077730 -0.049507 7.01183 2.65828 3.27921 0.071407 0.094983 0.152714 7.38127 12.97921 2.78345 0.073641 0.066392 0.125527 5.83176 0.04670 6.48495 0.025237 -0.158195 0.186818 4.38411 -0.25061 7.00231 0.028584 -0.095329 0.106159 ----------------------------------------------------------------------------------- total drift: 0.083606 0.109968 0.047781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8416530956 eV energy without entropy= -675.8416530956 energy(sigma->0) = -675.84165310 d Force = 0.1048898E+00[ 0.494E-01, 0.160E+00] d Energy = 0.1057209E+00-0.831E-03 d Force = 0.6438362E+02[ 0.649E+02, 0.639E+02] d Ewald = 0.6438316E+02 0.462E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.105721 1 .order -0.104890 -0.160428 -0.049352 (g-gl).g = 0.398E+00 g.g = 0.354E+00 gl.gl = 0.432E+00 g(Force) = 0.354E+00 g(Stress)= 0.000E+00 ortho = 0.964E-02 gamma = 0.92094 trial = 0.44236 opt step = 0.62714 (harmonic = 0.63890) maximal distance =0.03672455 next E = -675.852021 (d E = -0.11609) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7520463E-02 (-0.1013483E+01) number of electron 559.9999924 magnetization augmentation part 34.6989348 magnetization free energy = -0.666586410366E+03 energy without entropy= -0.666586410366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2225949E-01 (-0.2489898E-01) number of electron 559.9999924 magnetization augmentation part 34.7024005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.666608669853E+03 energy without entropy= -0.666608669853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1374839E-02 (-0.5702299E-03) number of electron 559.9999924 magnetization augmentation part 34.6995796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 1.0597 1.7754 free energy = -0.666607295014E+03 energy without entropy= -0.666607295014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4000012E-03 (-0.3938031E-03) number of electron 559.9999924 magnetization augmentation part 34.6977273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.0994 0.9626 0.9626 free energy = -0.666606895013E+03 energy without entropy= -0.666606895013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7814378E-06 (-0.7359755E-04) number of electron 559.9999924 magnetization augmentation part 34.6977273 magnetization free energy = -0.666606894231E+03 energy without entropy= -0.666606894231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0931 2 -39.0794 3 -38.4621 4 -38.5676 5 -38.4321 6 -38.5029 7 -39.0142 8 -38.8040 9 -42.4919 10 -42.9183 11 -43.8179 12 -43.5019 13 -44.5837 14 -43.8057 15 -43.5113 16 -43.7053 17 -98.3265 18 -97.8189 19 -98.4781 20 -98.2080 21 -99.3571 22 -98.6885 23 -98.0703 24 -97.9854 25 -98.0062 26 -97.2736 27 -96.5654 28 -97.3895 29 -96.9187 30 -96.7367 31 -97.4054 32 -96.9819 33 -78.3777 34 -77.4813 35 -77.9152 36 -77.5229 37 -78.1681 38 -77.2932 39 -77.6858 40 -77.3601 41 -77.9640 42 -78.1886 43 -78.2057 44 -78.1343 45 -77.9174 46 -77.6792 47 -77.7952 48 -77.6743 49 -79.6580 50 -79.8784 51 -78.8284 52 -78.9717 53 -77.6266 54 -79.4111 55 -79.0964 56 -77.2299 57 -78.6656 58 -78.9851 59 -79.0068 60 -77.7742 61 -77.7826 62 -79.0409 63 -77.7710 64 -78.9561 65 -78.4658 66 -79.0190 67 -78.6430 68 -77.5892 69 -77.7292 70 -77.9999 71 -77.5669 72 -78.8386 73 -78.3204 74 -77.5873 75 -77.4346 76 -76.9241 77 -79.7369 78 -78.9900 79 -78.7191 80 -79.4995 81 -77.4644 82 -76.7440 83 -79.5641 84 -78.4934 85 -78.4024 86 -78.3030 87 -42.5304 88 -43.6232 89 -42.3817 90 -43.7572 91 -42.0749 92 -42.3649 93 -42.4911 94 -42.4522 95 -41.6307 96 -42.8861 97 -41.2008 98 -42.9415 99 -42.3074 100 -41.0629 101 -42.2804 102 -41.2312 103 -42.4341 104 -42.8386 105 -41.7728 106 -41.8956 107 -42.6486 108 -42.0595 109 -40.8042 110 -41.0828 111 -42.4202 112 -43.8157 113 -42.3344 114 -41.8160 115 -42.4038 116 -41.9180 117 -43.3223 118 -41.2117 119 -42.9056 120 -41.4961 121 -40.7952 122 -42.6905 123 -40.5289 124 -43.1503 125 -41.9144 126 -41.8844 127 -41.6506 128 -41.4244 129 -41.7081 130 -41.8494 E-fermi : -3.2490 XC(G=0): -4.2015 alpha+bet : -3.3226 Fermi energy: -3.2490120749 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8419 2.00000 2 -31.8097 2.00000 3 -31.7284 2.00000 4 -31.5395 2.00000 5 -31.2850 2.00000 6 -31.2318 2.00000 7 -31.2140 2.00000 8 -31.1619 2.00000 9 -27.8088 2.00000 10 -26.9819 2.00000 11 -26.8635 2.00000 12 -26.6884 2.00000 13 -26.6420 2.00000 14 -26.5055 2.00000 15 -26.4316 2.00000 16 -26.2622 2.00000 17 -24.4229 2.00000 18 -24.2874 2.00000 19 -24.2796 2.00000 20 -24.2778 2.00000 21 -24.1706 2.00000 22 -24.0540 2.00000 23 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122 -10.6198 2.00000 123 -10.5892 2.00000 124 -10.4652 2.00000 125 -10.4081 2.00000 126 -10.2962 2.00000 127 -10.1514 2.00000 128 -10.1058 2.00000 129 -10.0299 2.00000 130 -9.9882 2.00000 131 -9.9135 2.00000 132 -9.8488 2.00000 133 -9.7768 2.00000 134 -9.7228 2.00000 135 -9.6744 2.00000 136 -9.6185 2.00000 137 -9.5899 2.00000 138 -9.5554 2.00000 139 -9.5509 2.00000 140 -9.5078 2.00000 141 -9.4222 2.00000 142 -9.3849 2.00000 143 -9.3627 2.00000 144 -9.3376 2.00000 145 -9.3291 2.00000 146 -9.2879 2.00000 147 -9.2376 2.00000 148 -9.2045 2.00000 149 -9.1843 2.00000 150 -9.1170 2.00000 151 -9.0944 2.00000 152 -9.0077 2.00000 153 -8.9659 2.00000 154 -8.9009 2.00000 155 -8.8260 2.00000 156 -8.7780 2.00000 157 -8.6142 2.00000 158 -8.5728 2.00000 159 -8.5153 2.00000 160 -8.4756 2.00000 161 -8.4081 2.00000 162 -8.2602 2.00000 163 -8.1758 2.00000 164 -8.1441 2.00000 165 -8.0444 2.00000 166 -7.8647 2.00000 167 -7.5605 2.00000 168 -7.5368 2.00000 169 -7.4558 2.00000 170 -7.3702 2.00000 171 -7.2793 2.00000 172 -7.2097 2.00000 173 -7.1366 2.00000 174 -7.1215 2.00000 175 -7.0759 2.00000 176 -7.0605 2.00000 177 -7.0386 2.00000 178 -6.9572 2.00000 179 -6.8832 2.00000 180 -6.8408 2.00000 181 -6.8301 2.00000 182 -6.7941 2.00000 183 -6.7610 2.00000 184 -6.7518 2.00000 185 -6.7235 2.00000 186 -6.7123 2.00000 187 -6.6989 2.00000 188 -6.6784 2.00000 189 -6.6330 2.00000 190 -6.6192 2.00000 191 -6.6118 2.00000 192 -6.5322 2.00000 193 -6.4760 2.00000 194 -6.4658 2.00000 195 -6.4378 2.00000 196 -6.4193 2.00000 197 -6.4095 2.00000 198 -6.3691 2.00000 199 -6.3511 2.00000 200 -6.3220 2.00000 201 -6.3131 2.00000 202 -6.2513 2.00000 203 -6.1965 2.00000 204 -6.1692 2.00000 205 -6.1541 2.00000 206 -6.1409 2.00000 207 -6.1029 2.00000 208 -6.0935 2.00000 209 -6.0650 2.00000 210 -6.0423 2.00000 211 -6.0026 2.00000 212 -5.9959 2.00000 213 -5.9921 2.00000 214 -5.9706 2.00000 215 -5.9581 2.00000 216 -5.9123 2.00000 217 -5.9008 2.00000 218 -5.8444 2.00000 219 -5.8037 2.00000 220 -5.7139 2.00000 221 -5.6943 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-.530E+01 -.136E+03 0.354E+01 0.171E+01 0.636E+01 0.643E-03 -.114E-02 -.218E-02 -.324E+02 -.112E+02 -.144E+01 0.366E+02 0.114E+02 -.446E+01 -.418E+01 -.354E+00 0.603E+01 -.218E-03 0.129E-02 0.972E-03 0.706E+02 0.609E+01 -.497E+02 -.777E+02 -.814E+01 0.474E+02 0.718E+01 0.196E+01 0.236E+01 0.145E-02 0.124E-02 0.630E-03 ----------------------------------------------------------------------------------------------- 0.451E+02 0.378E+01 -.688E+02 0.256E-12 -.417E-12 -.200E-11 -.450E+02 -.361E+01 0.690E+02 0.105E-01 -.461E-01 -.898E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17989 8.23102 3.69265 0.018044 0.038160 -0.064727 5.32606 7.81051 6.37695 -0.068087 0.060913 0.077890 5.78229 13.22397 5.82333 -0.015702 -0.045522 -0.068453 5.58679 2.96729 6.39859 0.043310 0.050948 0.047582 0.06755 -0.02817 6.26653 0.036997 0.022591 -0.012790 3.69100 -0.21665 3.54171 0.001576 0.007889 0.124032 2.86780 5.01739 3.72133 -0.028020 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-0.001161 -0.002686 0.63296 1.48961 0.73046 -0.182692 -0.035351 0.085061 0.58546 14.69037 1.17274 0.038197 0.078621 0.114693 2.13176 1.89409 0.58103 -0.199686 -0.134606 -0.091746 1.52126 15.04099 0.00998 0.075909 0.094554 -0.076131 7.52605 1.88245 4.50438 -0.019660 0.180860 -0.086995 7.60122 14.12529 3.85863 0.155226 -0.217479 -0.077997 7.01152 2.65868 3.27977 0.050424 0.097055 0.106821 7.38067 12.98063 2.78355 0.047536 0.046624 0.077572 5.83402 0.04293 6.49577 0.050011 -0.155463 0.133996 4.38266 -0.25043 7.00908 0.096978 -0.080979 0.117681 ----------------------------------------------------------------------------------- total drift: 0.087379 0.122776 0.030131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8527464304 eV energy without entropy= -675.8527464304 energy(sigma->0) = -675.85274643 d Force = 0.1098308E-01[ 0.135E-02, 0.206E-01] d Energy = 0.1109333E-01-0.110E-03 d Force = 0.2717295E+02[ 0.273E+02, 0.271E+02] d Ewald = 0.2717292E+02 0.219E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7045869E-02 (-0.5234815E+01) number of electron 559.9999971 magnetization augmentation part 34.7074140 magnetization free energy = -0.666613940882E+03 energy without entropy= -0.666613940882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1122062E+00 (-0.1251073E+00) number of electron 559.9999971 magnetization augmentation part 34.7180858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.666726147083E+03 energy without entropy= -0.666726147083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5760585E-02 (-0.2865792E-02) number of electron 559.9999971 magnetization augmentation part 34.7090636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 1.1200 1.5109 free energy = -0.666720386498E+03 energy without entropy= -0.666720386498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2169758E-02 (-0.1784946E-02) number of electron 559.9999971 magnetization augmentation part 34.7048410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.8923 0.9657 0.9657 free energy = -0.666718216740E+03 energy without entropy= -0.666718216740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1177463E-03 (-0.3483342E-03) number of electron 559.9999971 magnetization augmentation part 34.7058235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.3895 1.0313 1.0313 0.8241 free energy = -0.666718098994E+03 energy without entropy= -0.666718098994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5368626E-04 (-0.8343038E-04) number of electron 559.9999971 magnetization augmentation part 34.7058235 magnetization free energy = -0.666718152680E+03 energy without entropy= -0.666718152680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0990 2 -39.0922 3 -38.4859 4 -38.5784 5 -38.4373 6 -38.4962 7 -39.0070 8 -38.8213 9 -42.5275 10 -42.9563 11 -43.7934 12 -43.5068 13 -44.5997 14 -43.8276 15 -43.4778 16 -43.6456 17 -98.3373 18 -97.8499 19 -98.4979 20 -98.2293 21 -99.3555 22 -98.6769 23 -98.0538 24 -97.9719 25 -97.9912 26 -97.2737 27 -96.5883 28 -97.3853 29 -96.9200 30 -96.7290 31 -97.4187 32 -96.9826 33 -78.3673 34 -77.5091 35 -77.9523 36 -77.5427 37 -78.1692 38 -77.2924 39 -77.6045 40 -77.4193 41 -77.9818 42 -78.1789 43 -78.2175 44 -78.1585 45 -78.0080 46 -77.7177 47 -77.8548 48 -77.6955 49 -79.6531 50 -79.9259 51 -78.8410 52 -78.9818 53 -77.6262 54 -79.4343 55 -79.1282 56 -77.2251 57 -78.6737 58 -78.9958 59 -78.9846 60 -77.7782 61 -77.7282 62 -79.0180 63 -77.7700 64 -78.9173 65 -78.4768 66 -79.0383 67 -78.6351 68 -77.5179 69 -77.7278 70 -77.9974 71 -77.5140 72 -78.8678 73 -78.3070 74 -77.5826 75 -77.4975 76 -76.9218 77 -79.6721 78 -78.9950 79 -78.7618 80 -79.5335 81 -77.4642 82 -76.7307 83 -79.5384 84 -78.5208 85 -78.4448 86 -78.3460 87 -42.5312 88 -43.5975 89 -42.5401 90 -43.8723 91 -42.0644 92 -42.3905 93 -42.5127 94 -42.4610 95 -41.5576 96 -42.9363 97 -41.1946 98 -42.9602 99 -42.3662 100 -41.0477 101 -42.3194 102 -41.2112 103 -42.4219 104 -42.8435 105 -41.7584 106 -41.9278 107 -42.6619 108 -42.0511 109 -40.7883 110 -41.0920 111 -42.3371 112 -43.7199 113 -42.3308 114 -41.8618 115 -42.4059 116 -42.0391 117 -43.2960 118 -41.1781 119 -42.9131 120 -41.4857 121 -40.7335 122 -42.6233 123 -40.5447 124 -43.1270 125 -41.9785 126 -41.9583 127 -41.7380 128 -41.5119 129 -41.7532 130 -41.8604 E-fermi : -3.2550 XC(G=0): -4.2180 alpha+bet : -3.3226 Fermi energy: -3.2549567014 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8474 2.00000 2 -31.8216 2.00000 3 -31.7212 2.00000 4 -31.5566 2.00000 5 -31.2958 2.00000 6 -31.2390 2.00000 7 -31.2241 2.00000 8 -31.1679 2.00000 9 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-47.25652 -5.46756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55087 -10.14188 -7.82326 0.52398 -0.17891 0.29232 ------------------------------------------------------------------------------------- Total 6.32108 -2.66584 -3.32127 -1.20667 0.20995 0.18312 in kB 2.85623 -1.20458 -1.50074 -0.54525 0.09487 0.08275 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.152E+01 0.673E+01 -.814E+02 0.432E+01 -.188E+00 0.710E+01 -.287E+01 -.430E-03 0.380E-03 0.174E-02 0.119E+02 -.839E+02 0.345E+02 -.137E+02 0.912E+02 -.328E+02 0.191E+01 -.732E+01 -.182E+01 0.276E-03 -.214E-02 0.176E-02 0.139E+02 0.185E+02 0.103E+03 -.176E+02 -.195E+02 -.110E+03 0.362E+01 0.111E+01 0.626E+01 0.128E-02 0.440E-04 0.351E-02 0.177E+02 0.392E+01 0.130E+03 -.214E+02 -.565E+01 -.137E+03 0.363E+01 0.176E+01 0.651E+01 0.168E-02 0.361E-03 0.499E-02 -.330E+02 -.113E+02 -.219E+01 0.373E+02 0.115E+02 -.375E+01 -.424E+01 -.339E+00 0.604E+01 0.272E-02 -.427E-04 -.332E-02 0.703E+02 0.530E+01 -.498E+02 -.773E+02 -.724E+01 0.475E+02 0.714E+01 0.188E+01 0.238E+01 -.142E-02 -.727E-03 -.125E-02 ----------------------------------------------------------------------------------------------- 0.492E+02 0.186E+01 -.645E+02 -.341E-12 -.401E-12 0.200E-11 -.494E+02 -.165E+01 0.645E+02 0.145E+00 -.110E+00 0.635E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18381 8.23636 3.68146 0.012159 0.037593 -0.039041 5.32065 7.81283 6.39126 -0.039927 0.066786 0.072867 5.78321 13.22424 5.82362 -0.023518 -0.043579 -0.091559 5.59095 2.97224 6.40493 0.037081 0.029548 0.042005 0.07476 -0.02938 6.26927 0.030768 0.019833 -0.022009 3.69243 -0.21325 3.55118 0.004142 0.015511 0.088485 2.86745 5.01477 3.71841 -0.031801 0.051964 -0.018241 3.00476 11.13062 4.32470 -0.053229 0.030294 0.007024 9.10316 12.09209 4.78967 -0.016737 0.048478 0.017019 8.89536 4.00602 5.04297 0.032063 -0.031079 -0.062791 2.39494 12.86492 1.19092 -0.035459 0.063110 -0.097465 1.64965 2.94484 8.37427 0.066369 0.111947 0.219133 0.68683 7.64579 0.79186 0.077670 0.004464 0.081603 2.37485 8.28229 8.21506 -0.094041 -0.091615 -0.158411 6.36459 4.35209 1.43900 -0.036582 0.139234 -0.148155 5.89531 12.74868 9.39767 0.093898 0.408985 -0.091144 8.69050 13.21599 7.83275 -0.051160 0.290523 -0.003917 8.58388 2.68650 8.10407 0.048262 0.073024 0.140620 4.00473 10.70699 8.18278 -0.381627 0.020356 -0.072924 3.58813 5.35559 7.91597 0.112018 0.029864 -0.010961 -0.47414 5.54685 1.88313 0.075227 -0.050754 0.098664 0.09557 10.76337 1.89047 -0.108518 -0.132514 0.091660 4.57990 2.55955 2.03426 0.030163 -0.192016 -0.069591 4.83889 12.99984 1.97093 0.183410 -0.048507 0.292155 2.15852 8.21712 5.72247 -0.116956 0.020192 0.223100 8.32507 8.10881 6.72118 0.020058 -0.002914 0.041758 2.85578 14.33237 6.21089 0.026214 0.018753 0.074981 2.56113 1.98730 6.40985 0.026585 0.013435 -0.029972 6.76955 -0.06926 4.70617 0.004893 -0.007925 0.069198 0.50940 -0.07313 2.97943 -0.001523 0.057749 0.018813 5.90024 5.81486 3.36882 -0.018482 0.164343 0.201633 5.60276 9.62272 3.79720 0.007633 -0.037147 0.065736 4.19583 11.89888 9.08354 -0.057745 0.049551 -0.038746 4.37963 4.48821 8.77626 0.078473 -0.020336 0.048257 9.11138 11.84188 8.24404 -0.074988 -0.061708 -0.020542 9.45084 3.84854 8.54395 -0.119132 -0.026450 -0.006906 7.20048 13.31489 8.07797 0.132751 0.060051 -0.171446 7.23134 2.79886 8.62610 0.032814 -0.143452 -0.141811 9.40298 14.26833 8.55926 -0.200541 -0.205536 -0.110850 9.33398 1.46498 8.53343 0.122175 0.012048 0.037544 4.88290 9.58018 8.61476 0.230516 0.026946 -0.049705 3.57707 6.78353 8.42768 0.103170 0.072929 0.038004 2.58304 10.23301 8.35799 0.021722 -0.128013 0.069674 2.13922 4.89080 7.95624 0.035433 -0.182580 -0.083997 8.86169 13.41205 6.34917 0.050866 -0.120543 0.194043 8.59107 2.67479 6.58393 -0.046798 0.031821 -0.139536 4.26250 11.09546 6.79261 0.093690 -0.119956 -0.088945 4.06950 5.37717 6.51503 -0.089940 -0.025974 -0.129295 0.60145 7.84180 9.02749 0.060975 0.053075 -0.084866 2.58018 8.04487 0.37999 0.083122 0.007860 0.212689 7.50731 10.99885 5.60079 0.032135 0.032002 -0.007091 7.44686 5.23770 5.87403 0.010457 -0.086676 -0.076503 2.40932 14.67108 9.65609 0.044247 0.037811 -0.126253 2.28268 1.56233 9.79457 -0.054263 -0.098540 -0.002109 6.88677 11.08354 9.73359 0.185665 -0.349675 0.066012 7.33962 6.06639 9.54867 0.002732 -0.099979 -0.036127 0.75578 11.05161 6.06378 0.099922 -0.249427 -0.035623 0.79440 5.28747 5.71601 -0.087132 -0.042652 0.086739 3.23860 8.09465 2.88872 0.033487 0.051809 0.077571 4.36370 3.88033 1.33218 -0.122670 0.089389 0.151788 4.11369 11.76616 1.44935 0.046245 -0.037927 0.035570 8.39542 4.39833 1.32317 -0.088319 -0.017318 -0.029968 8.75151 11.59977 1.18702 0.081138 -0.226105 0.037655 0.93196 5.66839 1.37612 0.207546 -0.073761 0.062583 1.51485 11.22515 1.71639 -0.143472 -0.021158 -0.060040 8.51146 6.85276 1.36685 -0.113590 -0.079423 -0.124135 0.04543 9.32843 1.39546 0.008059 0.321806 0.107056 3.90598 1.45077 1.37099 0.074949 0.076640 -0.083941 3.95891 14.12255 1.42595 -0.097098 0.033299 -0.038745 6.12762 2.40856 1.92317 -0.092680 0.060554 0.031695 6.21945 13.06382 1.51417 -0.017798 0.106757 -0.100067 9.10370 5.53512 3.36014 0.070378 -0.029736 -0.059023 9.43878 10.67146 3.37049 0.077493 -0.116915 -0.315643 4.22176 2.64555 3.46606 -0.013764 0.006401 0.119595 4.72845 13.04474 3.45490 -0.025354 0.022990 -0.164869 7.73351 0.45683 0.34273 0.103498 -0.069247 0.047308 5.71937 -1.35893 9.69227 -0.099288 0.015964 0.038997 0.83694 2.96503 4.08655 -0.018960 -0.045816 0.001640 1.13730 13.23958 4.02213 -0.052889 -0.173704 0.088814 6.11026 6.04935 0.31802 -0.054602 0.253230 -0.081306 5.86265 9.49407 0.36176 0.040538 0.042265 0.011832 1.27343 1.86098 0.10163 0.102521 -0.145605 0.029411 1.13807 14.26599 0.46553 -0.084858 -0.031189 0.107382 7.50384 2.80801 4.13955 0.119244 -0.046799 0.146359 7.86384 13.19844 3.62743 -0.016863 0.227206 0.247726 5.28585 -0.00397 7.35043 -0.199621 -0.008687 0.204899 -0.16554 7.67228 8.40402 0.108813 0.038342 -0.031252 0.23863 8.45088 9.68810 -0.093827 0.049309 0.225333 2.93839 8.22290 1.32763 -0.065150 -0.067412 -0.159084 3.20636 7.43029 -0.04054 -0.029998 0.061289 -0.050033 6.83816 10.58774 4.98161 -0.032817 -0.043407 0.014545 6.91175 5.57823 5.10611 -0.046533 -0.019731 0.005515 7.76652 10.28271 6.22144 0.042066 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-0.151134 0.259543 -0.093564 1.49720 2.62797 4.74978 -0.004763 -0.053718 0.066258 1.69804 13.58190 4.78689 0.092954 0.019238 0.030647 0.61760 2.17873 3.53259 -0.018662 -0.049265 -0.012347 0.74543 14.08103 3.65592 0.014479 0.192511 -0.132048 5.52401 6.56097 0.91589 0.028370 0.044480 -0.157607 5.23478 10.18912 0.65768 0.045679 -0.018724 0.060695 6.94211 6.58349 0.35680 -0.051447 -0.127038 0.043830 6.72682 9.93905 0.46256 -0.092017 -0.012442 -0.001620 0.62066 1.49300 0.72584 -0.051696 0.027896 -0.034323 0.59237 14.69676 1.18143 0.119398 0.053371 0.021766 2.12750 1.87929 0.58334 -0.080134 -0.134394 -0.021768 1.51324 15.03748 -0.00300 0.071206 0.099063 -0.052302 7.52358 1.88547 4.50552 -0.027933 0.007011 -0.037071 7.60798 14.12795 3.85441 0.105980 -0.101291 -0.064711 7.01177 2.66132 3.28296 -0.050042 0.062799 -0.093516 7.38023 12.98455 2.78518 -0.070638 0.008759 -0.134502 5.83979 0.03194 6.52156 0.066855 -0.139762 0.092222 4.38133 -0.25153 7.02585 0.191950 -0.057424 0.135459 ----------------------------------------------------------------------------------- total drift: -0.005287 0.097524 0.055083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9628021021 eV energy without entropy= -675.9628021021 energy(sigma->0) = -675.96280210 d Force = 0.1091277E+00[ 0.687E-01, 0.150E+00] d Energy = 0.1100557E+00-0.928E-03 d Force = 0.3972951E+02[ 0.403E+02, 0.391E+02] d Ewald = 0.3972955E+02-0.351E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.110056 1 .order -0.109128 -0.149508 -0.068748 (g-gl).g = 0.369E+00 g.g = 0.384E+00 gl.gl = 0.354E+00 g(Force) = 0.384E+00 g(Stress)= 0.000E+00 ortho = 0.731E-02 gamma = 1.04401 trial = 0.38152 opt step = 0.67116 (harmonic = 0.70629) maximal distance =0.04537062 next E = -675.989304 (d E = -0.13656) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2763974E-01 (-0.3024696E+01) number of electron 560.0000013 magnetization augmentation part 34.7103956 magnetization free energy = -0.666690459255E+03 energy without entropy= -0.666690459255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6444258E-01 (-0.7195402E-01) number of electron 560.0000013 magnetization augmentation part 34.7177647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.666754901836E+03 energy without entropy= -0.666754901836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3264311E-02 (-0.1633084E-02) number of electron 560.0000013 magnetization augmentation part 34.7120182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 1.1072 1.5449 free energy = -0.666751637526E+03 energy without entropy= -0.666751637526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1236062E-02 (-0.1018075E-02) number of electron 560.0000013 magnetization augmentation part 34.7090491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.9184 0.9538 0.9538 free energy = -0.666750401463E+03 energy without entropy= -0.666750401463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3879264E-04 (-0.1996528E-03) number of electron 560.0000013 magnetization augmentation part 34.7097331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.3943 1.0292 1.0292 0.8230 free energy = -0.666750362670E+03 energy without entropy= -0.666750362670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6153611E-04 (-0.5272003E-04) number of electron 560.0000013 magnetization augmentation part 34.7097331 magnetization free energy = -0.666750424207E+03 energy without entropy= -0.666750424207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251668 Edisp (eV): -9.24308 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101914.25066100994.15101************ 502.45164 262.99146 299.37539 Hartree111097.54178110299.88788************ 340.85630 190.90615 255.54547 E(xc) -2506.30401 -2507.38541 -2505.32752 0.37921 1.22490 1.33124 Local ************************207353.93316 -842.97401 -402.20461 -548.03885 n-local -667.57507 -674.15934 -681.76937 2.68470 -4.20697 -2.72729 augment 155.50540 157.57981 160.69148 0.19578 -2.47660 0.36808 Kinetic 10210.15847 10237.06554 10254.55596 -5.87415 -46.48266 -5.09969 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55378 -10.09861 -7.81280 0.51918 -0.17985 0.27170 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9935080326 eV energy without entropy= -675.9935080326 energy(sigma->0) = -675.99350803 d Force = 0.2895333E-01[ 0.571E-02, 0.522E-01] d Energy = 0.3070593E-01-0.175E-02 d Force = 0.3098151E+02[ 0.313E+02, 0.306E+02] d Ewald = 0.3098163E+02-0.123E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1416464E-01 (-0.5773803E+01) number of electron 560.0000025 magnetization augmentation part 34.7320633 magnetization free energy = -0.666736198034E+03 energy without entropy= -0.666736198034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1259680E+00 (-0.1391162E+00) number of electron 560.0000025 magnetization augmentation part 34.7364018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 1.0099 free energy = -0.666862166019E+03 energy without entropy= -0.666862166019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8140671E-02 (-0.3353480E-02) number of electron 560.0000025 magnetization augmentation part 34.7269032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 1.0391 1.8450 free energy = -0.666854025348E+03 energy without entropy= -0.666854025348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2316236E-02 (-0.1970175E-02) number of electron 560.0000025 magnetization augmentation part 34.7255062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.1195 0.9685 0.9685 free energy = -0.666851709112E+03 energy without entropy= -0.666851709112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6155897E-04 (-0.3860850E-03) number of electron 560.0000025 magnetization augmentation part 34.7261099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.3745 1.0541 1.0541 0.8290 free energy = -0.666851647553E+03 energy without entropy= -0.666851647553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4432238E-04 (-0.8645860E-04) number of electron 560.0000025 magnetization augmentation part 34.7261099 magnetization free energy = -0.666851691876E+03 energy without entropy= -0.666851691876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1027 2 -39.0896 3 -38.5058 4 -38.5843 5 -38.4436 6 -38.4841 7 -38.9756 8 -38.8224 9 -42.5574 10 -42.9631 11 -43.7077 12 -43.5135 13 -44.6412 14 -43.8696 15 -43.4359 16 -43.5759 17 -98.3341 18 -97.8998 19 -98.5095 20 -98.2683 21 -99.3577 22 -98.6373 23 -98.0298 24 -97.9538 25 -97.9544 26 -97.2589 27 -96.6094 28 -97.3572 29 -96.9222 30 -96.7285 31 -97.4188 32 -96.9677 33 -78.3465 34 -77.5521 35 -77.8833 36 -77.6101 37 -78.1841 38 -77.3615 39 -77.6618 40 -77.4814 41 -77.9118 42 -78.1995 43 -78.3236 44 -78.1858 45 -78.0291 46 -77.7061 47 -77.8743 48 -77.7321 49 -79.6462 50 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----------------------------------------------------------------------------------------------- 0.551E+02 -.265E+00 -.562E+02 -.114E-12 -.247E-12 -.221E-11 -.552E+02 0.425E+00 0.563E+02 0.483E-01 -.689E-01 0.208E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19058 8.24614 3.66199 -0.014474 0.019573 0.005924 5.31124 7.81818 6.41669 0.023618 0.081013 0.031797 5.78418 13.22377 5.82177 -0.024629 -0.053168 -0.125315 5.59866 2.98093 6.41645 0.032957 -0.004296 0.017241 0.08746 -0.03123 6.27334 0.019564 0.015172 -0.049131 3.69494 -0.20705 3.56857 0.004330 0.011417 0.047914 2.86609 5.01135 3.71314 -0.032068 0.027582 -0.009198 2.99787 11.14055 4.32713 -0.038658 -0.006290 -0.015518 9.11196 12.09623 4.77816 -0.036882 0.020184 0.081263 8.89715 4.00160 5.04264 0.026047 -0.015619 -0.031923 2.39300 12.87536 1.19254 0.038308 -0.086532 -0.070721 1.64522 2.93481 8.39659 0.133782 0.104877 0.038663 0.69805 7.63488 0.79078 -0.001556 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2.44272 1.91030 -0.017805 -0.034621 0.039303 6.21413 13.08397 1.50169 0.216700 0.104304 -0.013213 9.10172 5.53843 3.36033 0.051350 -0.012860 0.036121 9.44610 10.67950 3.35921 -0.017377 -0.115045 0.192252 4.22327 2.62323 3.47158 0.064826 0.023045 -0.122623 4.72997 13.03531 3.44878 0.032269 0.017637 0.151840 7.75277 0.45533 0.34266 0.056641 0.088119 0.050705 5.70410 -1.38405 9.69500 -0.108863 0.087275 0.082147 0.84193 2.96328 4.08691 -0.010058 -0.082648 0.019798 1.14798 13.24473 4.02523 -0.142186 -0.028446 0.046630 6.10268 6.06589 0.31657 -0.099146 0.160265 -0.197005 5.85978 9.49372 0.36957 -0.077280 -0.019123 -0.006688 1.27763 1.82744 0.09252 -0.036184 -0.134524 -0.049743 1.14676 14.26835 0.48082 -0.052055 0.192525 -0.151010 7.50303 2.80593 4.14272 0.061923 0.139145 -0.067938 7.86070 13.20778 3.62997 -0.018786 -0.276766 -0.092186 5.28196 -0.01848 7.39104 0.152325 0.049970 0.113429 -0.16976 7.68889 8.41615 0.049827 0.012793 -0.066136 0.23146 8.44537 9.71891 0.025215 -0.127740 0.025415 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0.023247 4.13853 8.50999 3.06771 0.062899 -0.021747 -0.075673 7.05622 0.85824 0.90098 0.104732 -0.000893 -0.046059 7.82090 -0.46248 0.65435 -0.148269 -0.034427 0.009576 5.70477 -0.80979 8.85618 -0.141814 0.054048 0.151586 5.46823 -0.87228 10.48027 -0.158197 0.234133 -0.117147 1.50418 2.61766 4.74642 -0.051986 -0.014435 0.042388 1.70116 13.58399 4.79810 0.100033 0.010108 0.012363 0.61589 2.18008 3.53085 -0.009112 -0.040935 -0.007401 0.75185 14.09240 3.66674 0.082395 0.083940 -0.115043 5.50894 6.60126 0.88049 0.000371 0.106330 -0.083777 5.22894 10.18737 0.66454 0.059510 -0.011492 0.064602 6.93536 6.59378 0.33844 0.037649 -0.064247 0.074422 6.72057 9.94398 0.45318 -0.004529 0.044581 0.015635 0.60118 1.50031 0.71511 -0.015243 0.016288 -0.052837 0.60783 14.70827 1.19511 0.102181 0.114529 0.043575 2.12048 1.85143 0.58790 0.004737 -0.127096 0.043047 1.50094 15.03333 -0.02542 -0.041913 -0.098571 0.129484 7.51866 1.88784 4.50748 -0.028827 -0.169515 0.032027 7.62088 14.13213 3.84612 -0.015940 0.323894 0.040527 7.00940 2.66652 3.28295 0.010540 0.089305 -0.007666 7.37599 12.99070 2.78153 0.050126 0.078293 0.059561 5.85121 0.01063 6.56649 -0.044730 -0.113819 0.222419 4.38467 -0.25426 7.05737 -0.047552 -0.114442 0.034377 ----------------------------------------------------------------------------------- total drift: 0.021912 0.090713 0.031418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0925507631 eV energy without entropy= -676.0925507631 energy(sigma->0) = -676.09255076 d Force = 0.9652307E-01[ 0.338E-01, 0.159E+00] d Energy = 0.9904273E-01-0.252E-02 d Force = 0.1995575E+02[ 0.205E+02, 0.195E+02] d Ewald = 0.1995612E+02-0.371E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.099043 1 .order -0.096523 -0.159244 -0.033802 (g-gl).g = 0.311E+00 g.g = 0.346E+00 gl.gl = 0.384E+00 g(Force) = 0.346E+00 g(Stress)= 0.000E+00 ortho = 0.197E-01 gamma = 0.80819 trial = 0.43945 opt step = 0.54253 (harmonic = 0.55786) maximal distance =0.03129080 next E = -676.096548 (d E = -0.10304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7815383E-03 (-0.3188934E+00) number of electron 560.0000020 magnetization augmentation part 34.7301604 magnetization free energy = -0.666850866015E+03 energy without entropy= -0.666850866015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6956999E-02 (-0.7668531E-02) number of electron 560.0000020 magnetization augmentation part 34.7302171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.666857823014E+03 energy without entropy= -0.666857823014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4094695E-03 (-0.1810377E-03) number of electron 560.0000020 magnetization augmentation part 34.7294229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 1.0371 1.9347 free energy = -0.666857413544E+03 energy without entropy= -0.666857413544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8196804E-04 (-0.1087911E-03) number of electron 560.0000020 magnetization augmentation part 34.7294984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.2092 0.9654 0.9654 free energy = -0.666857331576E+03 energy without entropy= -0.666857331576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2876031E-04 (-0.2220169E-04) number of electron 560.0000020 magnetization augmentation part 34.7294984 magnetization free energy = -0.666857360337E+03 energy without entropy= -0.666857360337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0997 2 -39.0830 3 -38.5032 4 -38.5821 5 -38.4427 6 -38.4798 7 -38.9661 8 -38.8151 9 -42.5545 10 -42.9546 11 -43.6877 12 -43.5143 13 -44.6489 14 -43.8746 15 -43.4316 16 -43.5656 17 -98.3302 18 -97.9070 19 -98.5047 20 -98.2728 21 -99.3581 22 -98.6280 23 -98.0267 24 -97.9497 25 -97.9458 26 -97.2514 27 -96.6085 28 -97.3498 29 -96.9212 30 -96.7276 31 -97.4144 32 -96.9611 33 -78.3395 34 -77.5568 35 -77.8555 36 -77.6248 37 -78.1866 38 -77.3837 39 -77.6971 40 -77.4825 41 -77.8908 42 -78.2084 43 -78.3432 44 -78.1881 45 -78.0136 46 -77.6949 47 -77.8615 48 -77.7325 49 -79.6438 50 -80.0234 51 -78.8218 52 -78.9489 53 -77.6738 54 -79.4776 55 -79.0570 56 -77.2325 57 -78.6627 58 -78.9777 59 -78.9820 60 -77.6978 61 -77.6379 62 -78.9957 63 -77.7117 64 -78.9069 65 -78.3952 66 -79.0405 67 -78.6357 68 -77.5551 69 -77.6301 70 -78.0146 71 -77.5420 72 -78.8942 73 -78.3321 74 -77.4956 75 -77.5708 76 -76.9324 77 -79.5922 78 -78.9730 79 -78.7608 80 -79.6191 81 -77.4713 82 -76.7395 83 -79.4760 84 -78.5117 85 -78.5066 86 -78.4326 87 -42.5178 88 -43.5061 89 -42.8117 90 -43.9861 91 -42.0156 92 -42.3668 93 -42.4754 94 -42.3836 95 -41.6518 96 -42.9787 97 -41.2482 98 -42.9915 99 -42.2791 100 -41.1052 101 -42.2703 102 -41.2218 103 -42.5292 104 -42.8365 105 -41.7103 106 -41.9048 107 -42.7774 108 -42.0897 109 -40.7771 110 -41.1133 111 -42.2095 112 -43.6560 113 -42.2780 114 -41.8520 115 -42.3890 116 -41.9724 117 -43.4270 118 -41.1616 119 -43.0367 120 -41.5249 121 -40.7266 122 -42.5733 123 -40.5926 124 -42.9890 125 -42.0153 126 -42.1699 127 -41.6831 128 -41.4736 129 -41.7495 130 -42.0246 E-fermi : -3.2360 XC(G=0): -4.2072 alpha+bet : -3.3226 Fermi energy: -3.2360458862 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8471 2.00000 2 -31.8114 2.00000 3 -31.6806 2.00000 4 -31.5509 2.00000 5 -31.2997 2.00000 6 -31.2569 2.00000 7 -31.2078 2.00000 8 -31.1745 2.00000 9 -27.7572 2.00000 10 -27.1316 2.00000 11 -26.8744 2.00000 12 -26.7570 2.00000 13 -26.6251 2.00000 14 -26.4235 2.00000 15 -26.4039 2.00000 16 -26.3424 2.00000 17 -24.7077 2.00000 18 -24.3811 2.00000 19 -24.2278 2.00000 20 -24.1545 2.00000 21 -24.1354 2.00000 22 -24.0435 2.00000 23 -23.8344 2.00000 24 -23.7520 2.00000 25 -23.7203 2.00000 26 -23.5877 2.00000 27 -23.5795 2.00000 28 -23.5693 2.00000 29 -23.5479 2.00000 30 -23.5363 2.00000 31 -23.3849 2.00000 32 -23.3235 2.00000 33 -23.2090 2.00000 34 -23.2061 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Hartree111078.40113110259.04748************ 339.59040 189.98765 251.90984 E(xc) -2506.56036 -2507.70962 -2505.61537 0.38336 1.23932 1.31029 Local ************************207270.75577 -854.07663 -412.36553 -537.73690 n-local -667.57677 -674.95918 -682.05067 3.74153 -3.53637 -2.48779 augment 155.56234 157.81949 160.80594 0.26314 -2.47708 0.42137 Kinetic 10209.34751 10241.22454 10255.55105 -6.93006 -47.74109 -4.47986 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56848 -10.04867 -7.81428 0.52118 -0.19710 0.24491 ------------------------------------------------------------------------------------- Total 7.46537 -0.39461 -2.72876 -0.39885 1.56352 0.73889 in kB 3.37329 -0.17831 -1.23301 -0.18022 0.70649 0.33387 external pressure = 0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 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-.491E+02 -.785E+02 -.637E+01 0.465E+02 0.735E+01 0.185E+01 0.257E+01 0.112E-02 0.623E-03 0.162E-02 ----------------------------------------------------------------------------------------------- 0.558E+02 -.492E+00 -.550E+02 0.114E-12 -.818E-12 0.246E-11 -.558E+02 0.588E+00 0.551E+02 0.743E-02 -.101E-01 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19147 8.24749 3.65942 -0.020894 0.013341 0.018979 5.31000 7.81902 6.42010 0.033331 0.086382 0.026413 5.78425 13.22362 5.82129 -0.024187 -0.056372 -0.128771 5.59973 2.98209 6.41802 0.030913 -0.006961 0.012691 0.08916 -0.03145 6.27381 0.014607 0.015318 -0.058351 3.69527 -0.20620 3.57096 0.003629 0.007118 0.047175 2.86583 5.01101 3.71242 -0.031800 0.024048 -0.003929 2.99687 11.14185 4.32742 -0.033765 -0.010690 -0.018533 9.11300 12.09685 4.77672 -0.035755 0.014564 0.099976 8.89744 4.00096 5.04246 0.025949 -0.013961 -0.025076 2.39274 12.87671 1.19253 0.046195 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-0.143136 0.167730 7.51795 1.88786 4.50774 -0.027348 -0.179163 0.038984 7.62270 14.13264 3.84492 -0.035849 0.405468 0.062713 7.00880 2.66727 3.28238 0.042918 0.101642 0.048926 7.37508 12.99144 2.78038 0.097534 0.100471 0.139582 5.85286 0.00758 6.57243 -0.072785 -0.110296 0.258451 4.38569 -0.25471 7.06178 -0.124448 -0.131854 0.005080 ----------------------------------------------------------------------------------- total drift: 0.035132 0.086129 0.008149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0975813590 eV energy without entropy= -676.0975813590 energy(sigma->0) = -676.09758136 d Force = 0.4677992E-02[ 0.143E-02, 0.793E-02] d Energy = 0.5030596E-02-0.353E-03 d Force = 0.4826956E+01[ 0.485E+01, 0.480E+01] d Ewald = 0.4826963E+01-0.729E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1351575E-02 (-0.5140285E+01) number of electron 559.9999978 magnetization augmentation part 34.7301246 magnetization free energy = -0.666858683151E+03 energy without entropy= -0.666858683151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1105929E+00 (-0.1211008E+00) number of electron 559.9999978 magnetization augmentation part 34.7377560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 free energy = -0.666969276043E+03 energy without entropy= -0.666969276043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5321951E-02 (-0.2536827E-02) number of electron 559.9999978 magnetization augmentation part 34.7295397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 1.0928 1.5971 free energy = -0.666963954092E+03 energy without entropy= -0.666963954092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2034612E-02 (-0.1582563E-02) number of electron 559.9999978 magnetization augmentation part 34.7259202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 1.9512 0.9721 0.9721 free energy = -0.666961919480E+03 energy without entropy= -0.666961919480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1332064E-04 (-0.3053864E-03) number of electron 559.9999978 magnetization augmentation part 34.7265979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.3756 1.0374 1.0374 0.8310 free energy = -0.666961906159E+03 energy without entropy= -0.666961906159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7367678E-04 (-0.6932223E-04) number of electron 559.9999978 magnetization augmentation part 34.7265979 magnetization free energy = -0.666961979836E+03 energy without entropy= -0.666961979836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251728 Edisp (eV): -9.23991 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101868.13980100880.11670************ 509.78149 274.07449 291.38086 Hartree111039.13514110205.56688************ 334.36580 187.11360 251.19080 E(xc) -2506.46274 -2507.66487 -2505.54605 0.37529 1.23531 1.32609 Local ************************207170.24533 -842.72811 -406.39460 -537.23883 n-local -667.51141 -674.64498 -681.74835 3.72367 -3.55042 -2.24346 augment 155.47422 157.92108 160.77618 0.25807 -2.53398 0.43113 Kinetic 10207.65027 10242.02911 10254.68819 -6.87487 -48.20953 -4.94473 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58300 -10.03344 -7.81755 0.52501 -0.19600 0.22694 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-.125E+02 0.937E+02 -.343E+02 0.178E+01 -.760E+01 -.174E+01 -.484E-03 -.742E-03 -.518E-03 0.139E+02 0.185E+02 0.103E+03 -.174E+02 -.194E+02 -.109E+03 0.353E+01 0.994E+00 0.609E+01 -.807E-03 0.833E-03 -.217E-02 0.168E+02 0.355E+01 0.130E+03 -.202E+02 -.509E+01 -.136E+03 0.347E+01 0.167E+01 0.627E+01 0.202E-03 -.158E-02 -.881E-04 -.347E+02 -.109E+02 -.544E+01 0.389E+02 0.111E+02 -.157E+00 -.430E+01 -.232E+00 0.584E+01 0.109E-02 0.823E-04 -.122E-02 0.707E+02 0.404E+01 -.489E+02 -.781E+02 -.599E+01 0.462E+02 0.732E+01 0.183E+01 0.262E+01 -.339E-03 -.150E-03 0.166E-02 ----------------------------------------------------------------------------------------------- 0.573E+02 -.113E+01 -.519E+02 -.128E-12 0.413E-12 -.217E-11 -.573E+02 0.127E+01 0.522E+02 0.502E-01 -.952E-01 -.379E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19443 8.25276 3.65011 -0.025642 -0.012992 0.036268 5.30594 7.82373 6.43339 0.062201 0.094846 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-0.048299 -0.002821 0.75716 14.10383 3.66931 0.201714 -0.184751 -0.011057 5.50073 6.62790 0.85517 -0.127775 0.266012 0.061015 5.22724 10.18572 0.67050 0.004193 0.040385 0.085844 6.93126 6.59743 0.32915 0.178581 0.048334 0.091112 6.71580 9.94783 0.44776 0.020483 0.047843 0.018243 0.58935 1.50568 0.70643 -0.090829 -0.036192 0.020076 0.62076 14.71808 1.20416 0.053443 0.182035 0.089019 2.11631 1.83064 0.59186 -0.033818 -0.124172 0.021853 1.49283 15.02910 -0.03641 -0.016152 0.003135 0.098330 7.51479 1.88471 4.50941 -0.031810 0.019544 -0.038426 7.62889 14.14183 3.84157 0.035301 0.110203 0.011859 7.00732 2.67190 3.28113 0.109784 0.130739 0.145317 7.37339 12.99603 2.77859 0.109492 0.097731 0.173045 5.85775 -0.00581 6.59938 -0.054787 -0.086679 0.249196 4.38729 -0.25875 7.07839 -0.109992 -0.120320 0.009718 ----------------------------------------------------------------------------------- total drift: 0.057720 0.042685 -0.021019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2018877326 eV energy without entropy= -676.2018877326 energy(sigma->0) = -676.20188773 d Force = 0.1022408E+00[ 0.714E-01, 0.133E+00] d Energy = 0.1043064E+00-0.207E-02 d Force = 0.4128507E+02[ 0.419E+02, 0.407E+02] d Ewald = 0.4128504E+02 0.355E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.104306 1 .order -0.102241 -0.133040 -0.071441 (g-gl).g = 0.359E+00 g.g = 0.343E+00 gl.gl = 0.346E+00 g(Force) = 0.343E+00 g(Stress)= 0.000E+00 ortho = 0.138E-01 gamma = 1.03758 trial = 0.37261 opt step = 0.68774 (harmonic = 0.80476) maximal distance =0.04973147 next E = -676.233347 (d E = -0.13577) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3048857E-01 (-0.3682868E+01) number of electron 559.9999943 magnetization augmentation part 34.7252982 magnetization free energy = -0.666931417592E+03 energy without entropy= -0.666931417592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7902545E-01 (-0.8657742E-01) number of electron 559.9999943 magnetization augmentation part 34.7315897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 free energy = -0.667010443043E+03 energy without entropy= -0.667010443043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3717516E-02 (-0.1809830E-02) number of electron 559.9999943 magnetization augmentation part 34.7253311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 1.0852 1.6263 free energy = -0.667006725527E+03 energy without entropy= -0.667006725527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1410915E-02 (-0.1114990E-02) number of electron 559.9999943 magnetization augmentation part 34.7223636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 1.9805 0.9672 0.9672 free energy = -0.667005314612E+03 energy without entropy= -0.667005314612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1223476E-04 (-0.2215025E-03) number of electron 559.9999943 magnetization augmentation part 34.7229443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.3861 1.0367 1.0367 0.8292 free energy = -0.667005326847E+03 energy without entropy= -0.667005326847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6813611E-04 (-0.4921334E-04) number of electron 559.9999943 magnetization augmentation part 34.7229443 magnetization free energy = -0.667005394983E+03 energy without entropy= -0.667005394983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0985 2 -39.0969 3 -38.4923 4 -38.5710 5 -38.4249 6 -38.4722 7 -38.9803 8 -38.8242 9 -42.5337 10 -42.9305 11 -43.7164 12 -43.4956 13 -44.6412 14 -43.8763 15 -43.4680 16 -43.5607 17 -98.3035 18 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YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101837.82421100831.43187************ 504.18750 271.85343 291.26006 Hartree111005.42247110159.95237************ 329.90311 184.67979 250.49059 E(xc) -2506.35378 -2507.60014 -2505.46167 0.36876 1.23072 1.33961 Local ************************207084.52450 -832.89961 -401.32524 -536.68621 n-local -667.36132 -674.25760 -681.35117 3.80263 -3.55130 -2.04807 augment 155.39517 158.00348 160.74641 0.25576 -2.58058 0.43596 Kinetic 10206.15119 10242.66066 10253.92935 -6.79791 -48.56752 -5.37468 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.59168 -10.01836 -7.82052 0.52853 -0.19404 0.21146 ------------------------------------------------------------------------------------- Total 6.34061 -0.71489 -4.02631 -0.65124 1.54527 -0.37128 in kB 2.86505 -0.32303 -1.81932 -0.29427 0.69824 -0.16777 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and 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0.017064 0.58135 1.50928 0.70052 -0.124939 -0.060817 0.049680 0.62966 14.72506 1.21041 0.029064 0.223619 0.108344 2.11353 1.81635 0.59465 -0.067162 -0.122449 -0.001468 1.48721 15.02582 -0.04321 0.019278 0.119725 0.041599 7.51211 1.88204 4.51082 -0.033522 0.179970 -0.099963 7.63413 14.14961 3.83873 0.089745 -0.133047 -0.026925 7.00606 2.67582 3.28006 0.166225 0.154670 0.225152 7.37197 12.99991 2.77707 0.120164 0.095544 0.202213 5.86188 -0.01714 6.62216 -0.040299 -0.067310 0.242441 4.38864 -0.26217 7.09245 -0.097103 -0.109984 0.014385 ----------------------------------------------------------------------------------- total drift: 0.048352 0.033970 -0.055267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2445779870 eV energy without entropy= -676.2445779870 energy(sigma->0) = -676.24457799 d Force = 0.4071669E-01[ 0.210E-01, 0.604E-01] d Energy = 0.4269025E-01-0.197E-02 d Force = 0.3584482E+02[ 0.363E+02, 0.354E+02] d Ewald = 0.3584491E+02-0.885E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3357606E+00 (-0.1470991E+02) number of electron 559.9999990 magnetization augmentation part 34.7195065 magnetization free energy = -0.666669566269E+03 energy without entropy= -0.666669566269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3238964E+00 (-0.3553914E+00) number of electron 559.9999991 magnetization augmentation part 34.7414458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.666993462706E+03 energy without entropy= -0.666993462706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1587991E-01 (-0.7553065E-02) number of electron 559.9999991 magnetization augmentation part 34.7195770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 1.0952 1.5551 free energy = -0.666977582796E+03 energy without entropy= -0.666977582796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6220657E-02 (-0.4461295E-02) number of electron 559.9999990 magnetization augmentation part 34.7092424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 1.9478 0.9756 0.9756 free energy = -0.666971362139E+03 energy without entropy= -0.666971362139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4111691E-04 (-0.8788711E-03) number of electron 559.9999991 magnetization augmentation part 34.7110680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 2.3827 1.0303 1.0303 0.8312 free energy = -0.666971321022E+03 energy without entropy= -0.666971321022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1918956E-03 (-0.1821863E-03) number of electron 559.9999991 magnetization augmentation part 34.7109401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.4393 1.0402 1.0402 1.0303 1.0303 free energy = -0.666971512918E+03 energy without entropy= -0.666971512918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5274253E-04 (-0.1879696E-04) number of electron 559.9999991 magnetization augmentation part 34.7109401 magnetization free energy = -0.666971565660E+03 energy without entropy= -0.666971565660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1011 2 -39.1140 3 -38.4837 4 -38.5611 5 -38.4090 6 -38.4669 7 -38.9961 8 -38.8358 9 -42.5169 10 -42.9105 11 -43.7466 12 -43.4781 13 -44.6332 14 -43.8807 15 -43.5046 16 -43.5598 17 -98.2812 18 -97.9169 19 -98.4968 20 -98.3235 21 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0.00000 327 4.0354 0.00000 328 4.0492 0.00000 329 4.0695 0.00000 330 4.0826 0.00000 331 4.1390 0.00000 332 4.1578 0.00000 333 4.2085 0.00000 334 4.2507 0.00000 335 4.2599 0.00000 336 4.2769 0.00000 337 4.2898 0.00000 338 4.3293 0.00000 339 4.3555 0.00000 340 4.3902 0.00000 341 4.4140 0.00000 342 4.4265 0.00000 343 4.4674 0.00000 344 4.4874 0.00000 345 4.5172 0.00000 346 4.5438 0.00000 347 4.5524 0.00000 348 4.5765 0.00000 349 4.6058 0.00000 350 4.6340 0.00000 351 4.6501 0.00000 352 4.7078 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8486 2.00000 2 -31.8403 2.00000 3 -31.7110 2.00000 4 -31.5724 2.00000 5 -31.2797 2.00000 6 -31.2405 2.00000 7 -31.1937 2.00000 8 -31.1417 2.00000 9 -27.7164 2.00000 10 -27.1908 2.00000 11 -26.8196 2.00000 12 -26.8106 2.00000 13 -26.6871 2.00000 14 -26.4044 2.00000 15 -26.4005 2.00000 16 -26.3687 2.00000 17 -24.6320 2.00000 18 -24.5513 2.00000 19 -24.2124 2.00000 20 -24.2030 2.00000 21 -24.0818 2.00000 22 -24.0549 2.00000 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-0.001893 0.005759 0.015434 0.56535 1.51648 0.68870 -0.144440 -0.088164 0.062525 0.64746 14.73903 1.22290 -0.014490 0.302837 0.137738 2.10799 1.78778 0.60023 -0.137971 -0.121360 -0.055396 1.47596 15.01926 -0.05680 0.075367 0.330121 -0.065604 7.50677 1.87671 4.51364 -0.032809 0.483380 -0.214942 7.64460 14.16516 3.83305 0.183283 -0.606005 -0.093547 7.00355 2.68366 3.27794 0.277299 0.198608 0.380416 7.36912 13.00767 2.77403 0.141972 0.088996 0.262595 5.87014 -0.03980 6.66774 -0.015035 -0.032809 0.236067 4.39133 -0.26900 7.12055 -0.070962 -0.088130 0.019639 ----------------------------------------------------------------------------------- total drift: 0.057832 0.201591 -0.095064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2080912435 eV energy without entropy= -676.2080912435 energy(sigma->0) = -676.20809124 d Force =-0.3891218E-01[-0.120E+00, 0.420E-01] d Energy =-0.3648674E-01-0.243E-02 d Force = 0.7423822E+02[ 0.759E+02, 0.725E+02] d Ewald = 0.7424007E+02-0.185E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1202281E+00 (-0.8063888E+01) number of electron 559.9999940 magnetization augmentation part 34.7264038 magnetization free energy = -0.666851284832E+03 energy without entropy= -0.666851284832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1720141E+00 (-0.1871938E+00) number of electron 559.9999940 magnetization augmentation part 34.7308862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.667023298953E+03 energy without entropy= -0.667023298953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7942111E-02 (-0.3879827E-02) number of electron 559.9999940 magnetization augmentation part 34.7229950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 1.0993 1.6203 free energy = -0.667015356841E+03 energy without entropy= -0.667015356841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3025733E-02 (-0.2350517E-02) number of electron 559.9999940 magnetization augmentation part 34.7210912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 1.9712 0.9712 0.9712 free energy = -0.667012331108E+03 energy without entropy= -0.667012331108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2656229E-04 (-0.4702612E-03) number of electron 559.9999940 magnetization augmentation part 34.7211069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.3607 1.0462 1.0462 0.8230 free energy = -0.667012304546E+03 energy without entropy= -0.667012304546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7453410E-04 (-0.1040050E-03) number of electron 559.9999940 magnetization augmentation part 34.7207091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.4286 1.0679 1.0679 0.9984 0.9984 free energy = -0.667012379080E+03 energy without entropy= -0.667012379080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1580329E-04 (-0.8578126E-05) number of electron 559.9999940 magnetization augmentation part 34.7207091 magnetization free energy = -0.667012363276E+03 energy without entropy= -0.667012363276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1042 2 -39.1064 3 -38.4896 4 -38.5690 5 -38.4170 6 -38.4695 7 -38.9896 8 -38.8329 9 -42.5298 10 -42.9253 11 -43.7284 12 -43.4903 13 -44.6462 14 -43.8806 15 -43.4846 16 -43.5493 17 -98.2927 18 -97.9113 19 -98.4939 20 -98.3094 21 -99.3727 22 -98.6738 23 -98.0122 24 -97.9713 25 -97.9914 26 -97.2523 27 -96.6227 28 -97.3052 29 -96.9445 30 -96.7512 31 -97.4427 32 -96.9766 33 -78.3180 34 -77.5782 35 -77.9261 36 -77.6521 37 -78.2349 38 -77.3183 39 -77.5261 40 -77.4979 41 -77.8943 42 -78.2759 43 -78.3311 44 -78.2048 45 -77.9509 46 -77.7357 47 -77.8362 48 -77.7739 49 -79.6276 50 -80.0061 51 -78.8269 52 -78.8944 53 -77.6867 54 -79.4721 55 -78.8961 56 -77.2116 57 -78.6911 58 -78.9583 59 -79.1540 60 -77.7301 61 -77.8160 62 -79.0189 63 -77.7565 64 -78.9904 65 -78.4823 66 -79.0251 67 -78.6520 68 -77.4356 69 -77.6668 70 -77.9883 71 -77.4906 72 -78.8500 73 -78.3567 74 -77.5655 75 -77.4733 76 -76.9442 77 -79.5783 78 -78.9649 79 -78.7196 80 -79.7490 81 -77.5479 82 -76.7358 83 -79.4449 84 -78.4695 85 -78.4927 86 -78.5242 87 -42.4345 88 -43.5716 89 -42.5539 90 -43.9705 91 -42.0394 92 -42.2643 93 -42.4743 94 -42.3196 95 -41.6941 96 -42.8626 97 -41.3445 98 -42.9765 99 -42.0676 100 -41.0890 101 -42.0016 102 -41.2435 103 -42.4909 104 -42.7950 105 -41.8643 106 -41.8453 107 -42.8773 108 -42.2286 109 -40.8253 110 -41.0436 111 -42.1467 112 -43.7169 113 -42.2537 114 -41.7442 115 -42.3921 116 -41.7777 117 -43.6618 118 -41.2850 119 -43.2139 120 -41.5791 121 -40.7573 122 -42.5555 123 -40.5465 124 -43.0443 125 -41.8389 126 -41.9910 127 -41.5616 128 -41.4269 129 -41.8355 130 -42.0735 E-fermi : -3.2397 XC(G=0): -4.1959 alpha+bet : -3.3226 Fermi energy: -3.2396579778 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8514 2.00000 2 -31.8337 2.00000 3 -31.7043 2.00000 4 -31.5692 2.00000 5 -31.2871 2.00000 6 -31.2453 2.00000 7 -31.1967 2.00000 8 -31.1493 2.00000 9 -27.7378 2.00000 10 -27.1769 2.00000 11 -26.8313 2.00000 12 -26.7862 2.00000 13 -26.6711 2.00000 14 -26.4092 2.00000 15 -26.4005 2.00000 16 -26.3575 2.00000 17 -24.6175 2.00000 18 -24.5589 2.00000 19 -24.2143 2.00000 20 -24.1779 2.00000 21 -24.1087 2.00000 22 -24.0527 2.00000 23 -23.8683 2.00000 24 -23.7114 2.00000 25 -23.6992 2.00000 26 -23.5603 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2.00000 225 -5.6226 2.00000 226 -5.5623 2.00000 227 -5.5222 2.00000 228 -5.5046 2.00000 229 -5.4756 2.00000 230 -5.4644 2.00000 231 -5.4175 2.00000 232 -5.3822 2.00000 233 -5.3665 2.00000 234 -5.3239 2.00000 235 -5.3045 2.00000 236 -5.1260 2.00000 237 -5.1040 2.00000 238 -5.0422 2.00000 239 -5.0139 2.00000 240 -4.9997 2.00000 241 -4.9793 2.00000 242 -4.9707 2.00000 243 -4.8918 2.00000 244 -4.8602 2.00000 245 -4.8373 2.00000 246 -4.8033 2.00000 247 -4.7976 2.00000 248 -4.7166 2.00000 249 -4.6926 2.00000 250 -4.6604 2.00000 251 -4.6569 2.00000 252 -4.6297 2.00000 253 -4.6067 2.00000 254 -4.5855 2.00000 255 -4.5824 2.00000 256 -4.5202 2.00000 257 -4.4955 2.00000 258 -4.4906 2.00000 259 -4.4467 2.00000 260 -4.4213 2.00000 261 -4.4163 2.00000 262 -4.3320 2.00000 263 -4.3095 2.00000 264 -4.2737 2.00000 265 -4.2349 2.00000 266 -4.2235 2.00000 267 -4.1751 2.00000 268 -4.1614 2.00000 269 -4.1441 2.00000 270 -4.1216 2.00000 271 -4.0901 2.00000 272 -4.0753 2.00000 273 -4.0334 2.00000 274 -4.0062 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0.041339 2.98686 11.15255 4.32921 0.001493 -0.031330 -0.015227 9.12044 12.10278 4.76852 -0.054032 0.012510 0.135728 8.90095 3.99497 5.03988 0.011303 0.021079 -0.000322 2.39247 12.88406 1.18977 -0.011559 -0.049738 -0.082552 1.64782 2.92916 8.42786 0.127869 0.101570 -0.155392 0.71253 7.62569 0.79704 -0.121230 0.003081 0.093251 2.33787 8.26383 8.19250 -0.194701 -0.068001 -0.104083 6.30106 4.43302 1.45275 -0.044613 -0.021202 -0.075002 5.91574 12.75689 9.35593 -0.002174 -0.051486 0.023474 8.68760 13.19967 7.81725 0.481145 0.397401 -0.122017 8.61276 2.67119 8.10231 -0.234877 -0.235515 -0.011395 4.00098 10.72652 8.17442 0.269390 -0.101864 -0.088891 3.60360 5.34211 7.89527 -0.083398 -0.138263 0.075039 -0.46377 5.52713 1.88098 -0.277487 0.193098 0.261493 0.09478 10.75189 1.88024 0.038377 -0.028168 -0.113179 4.57086 2.56157 2.03808 -0.096437 -0.302975 -0.340651 4.83842 12.99398 1.96027 0.518064 0.617702 0.452678 2.09158 8.22372 5.70571 0.057419 -0.013582 0.140883 8.37114 8.07180 6.71707 -0.093179 0.005166 -0.007720 2.86760 14.33103 6.21660 0.048358 0.003485 0.109203 2.56368 1.96485 6.40363 0.049524 0.067389 0.153899 6.76218 -0.04517 4.76605 -0.005332 -0.059812 0.135278 0.52052 -0.06401 2.97373 -0.024170 -0.008922 0.125607 5.89050 5.82629 3.38876 -0.034805 0.243904 0.166947 5.60362 9.61193 3.81480 -0.046977 -0.040883 0.084309 4.17110 11.92604 9.06757 0.023605 0.158056 -0.111830 4.42245 4.51379 8.77229 0.075327 0.094160 -0.152481 9.07963 11.82399 8.23342 0.026373 -0.302831 0.062326 9.44787 3.83599 8.56212 0.077792 0.224897 0.058774 7.20679 13.31699 8.01633 -0.523781 0.059348 0.038794 7.25984 2.74588 8.62869 0.056962 -0.192804 -0.151754 9.39271 14.23851 8.55954 -0.083978 -0.013601 0.076010 9.39310 1.45402 8.51681 0.078155 0.175134 0.002532 4.95546 9.65607 8.60493 -0.061851 -0.054673 -0.072150 3.55177 6.77436 8.39367 0.029375 0.068640 0.037168 2.60148 10.19905 8.37684 0.163728 -0.085033 -0.033819 2.16646 4.82588 7.95173 0.234007 0.096690 -0.068589 8.91680 13.39790 6.34796 -0.032243 -0.114595 -0.061577 8.61405 2.67030 6.58113 -0.023555 0.033346 0.064647 4.25412 11.09910 6.77234 -0.214848 -0.122599 0.179546 4.06444 5.36753 6.48643 -0.054097 -0.047877 0.039236 0.58845 7.85339 9.07468 -0.020981 -0.011860 -0.297557 2.57701 8.04696 0.36517 0.197575 -0.036837 0.208298 7.52532 10.99609 5.59440 0.034413 -0.095701 0.030180 7.41777 5.21770 5.88851 0.142377 0.142313 -0.182668 2.42634 14.72239 9.64212 0.134824 0.326810 0.179031 2.26398 1.58137 9.84443 0.115083 -0.162464 -0.158542 6.92249 11.09663 9.79216 0.070461 0.035403 -0.130321 7.32915 6.04875 9.51754 0.117914 0.130744 -0.020829 0.76004 11.04855 6.05650 0.101890 0.012343 -0.241959 0.79079 5.26470 5.73820 -0.031137 -0.005950 0.237118 3.26080 8.08754 2.85390 -0.160047 -0.150377 -0.187313 4.28107 3.89574 1.38220 0.029463 0.062995 0.084019 4.13989 11.76444 1.43093 -0.184674 -0.319129 -0.118674 8.35595 4.40176 1.34174 0.076357 -0.078388 -0.086848 8.71737 11.53084 1.16912 -0.164339 -0.020362 -0.128056 0.95488 5.62083 1.39936 -0.007278 -0.015234 -0.042293 1.49058 11.25012 1.67239 0.119265 0.130419 -0.007541 8.53444 6.83727 1.32845 0.124636 -0.229246 0.029841 0.09336 9.31453 1.42984 0.020696 -0.299902 -0.151488 3.94710 1.43275 1.34822 0.116527 0.298869 0.083249 3.93698 14.11844 1.44178 0.034961 -0.038354 -0.012440 6.11849 2.48486 1.89712 0.053541 -0.018806 0.091368 6.21759 13.11568 1.48522 -0.243944 -0.010083 0.153322 9.10247 5.54171 3.36283 0.071055 -0.018212 -0.224567 9.45531 10.68211 3.35214 0.020127 -0.041253 0.262029 4.22838 2.59767 3.47359 -0.025991 0.029874 0.184714 4.73300 13.02480 3.44936 0.079568 -0.043700 -0.364848 7.78032 0.45749 0.34599 0.137602 -0.217315 0.055139 5.67777 -1.40928 9.70502 -0.086467 0.116493 -0.100220 0.84713 2.95632 4.08844 0.011562 -0.051088 0.021869 1.15432 13.24449 4.03343 -0.207605 0.634490 -0.012544 6.08664 6.10049 0.30490 -0.073302 -0.342618 -0.463364 5.85279 9.49330 0.37938 0.037252 -0.122351 -0.042008 1.27914 1.77686 0.07991 0.186172 -0.072909 -0.138830 1.15244 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0.097797 6.42590 5.74253 9.70174 -0.164606 -0.116522 -0.059306 0.92531 10.08401 6.03341 0.007844 -0.095619 -0.026741 0.62183 6.22705 5.67455 0.009090 -0.070697 0.044351 0.49313 11.27244 6.98877 0.010177 -0.023258 0.159815 1.25924 5.13867 6.62581 -0.030046 -0.084028 -0.115038 2.77506 8.19507 3.70623 -0.093794 -0.046857 -0.064775 4.14912 8.50128 3.04902 0.171310 0.057659 0.014443 7.09454 0.89738 0.88420 -0.017777 0.044415 0.030519 7.77540 -0.47153 0.64898 -0.140233 0.216124 -0.074012 5.62997 -0.83089 8.86783 -0.019040 0.128863 0.020404 5.43413 -0.90539 10.48488 -0.249480 0.344278 0.215725 1.51000 2.60366 4.74522 -0.080349 0.000574 0.032064 1.71147 13.58753 4.81309 -0.047455 -0.096002 -0.173606 0.61315 2.17910 3.52816 0.004362 -0.060231 0.001101 0.76310 14.11550 3.67149 0.300676 -0.424525 0.083785 5.49222 6.65564 0.82928 -0.236564 0.415858 0.180125 5.22577 10.18403 0.67688 -0.058273 0.094866 0.109900 6.92747 6.60096 0.32012 0.308010 0.150136 0.106784 6.71108 9.95203 0.44236 0.011355 0.028718 0.017046 0.57719 1.51115 0.69746 -0.136929 -0.070691 0.059681 0.63428 14.72869 1.21365 0.018232 0.244620 0.116736 2.11209 1.80894 0.59609 -0.084720 -0.122463 -0.013511 1.48429 15.02412 -0.04674 0.034792 0.177142 0.013529 7.51073 1.88065 4.51155 -0.033684 0.259987 -0.129485 7.63684 14.15365 3.83726 0.115923 -0.256180 -0.044248 7.00541 2.67785 3.27951 0.195168 0.166270 0.266590 7.37123 13.00192 2.77628 0.126079 0.094409 0.218875 5.86402 -0.02302 6.63400 -0.032680 -0.058061 0.241829 4.38934 -0.26394 7.09974 -0.091052 -0.104599 0.017205 ----------------------------------------------------------------------------------- total drift: 0.068821 0.058392 -0.137660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2510079676 eV energy without entropy= -676.2510079676 energy(sigma->0) = -676.25100797 d Force = 0.4242347E-01[-0.389E-02, 0.887E-01] d Energy = 0.4291672E-01-0.493E-03 d Force =-0.5529091E+02[-0.544E+02,-0.562E+02] d Ewald =-0.5529174E+02 0.830E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2405939E-02 (-0.4564386E+01) number of electron 559.9999970 magnetization augmentation part 34.7169536 magnetization free energy = -0.667009973141E+03 energy without entropy= -0.667009973141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9775301E-01 (-0.1071334E+00) number of electron 559.9999970 magnetization augmentation part 34.7257447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 0.9345 free energy = -0.667107726154E+03 energy without entropy= -0.667107726154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4762125E-02 (-0.2335970E-02) number of electron 559.9999970 magnetization augmentation part 34.7180676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.0677 1.7108 free energy = -0.667102964029E+03 energy without entropy= -0.667102964029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1738598E-02 (-0.1340598E-02) number of electron 559.9999970 magnetization augmentation part 34.7145556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.0752 0.9790 0.9790 free energy = -0.667101225431E+03 energy without entropy= -0.667101225431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5746195E-05 (-0.2676361E-03) number of electron 559.9999970 magnetization augmentation part 34.7156123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 2.3859 1.0525 1.0525 0.8278 free energy = -0.667101219685E+03 energy without entropy= -0.667101219685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2000635E-04 (-0.5961691E-04) number of electron 559.9999970 magnetization augmentation part 34.7156123 magnetization free energy = -0.667101239691E+03 energy without entropy= -0.667101239691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1091 2 -39.1049 3 -38.4942 4 -38.5703 5 -38.4379 6 -38.4859 7 -38.9810 8 -38.8485 9 -42.5523 10 -42.9434 11 -43.7119 12 -43.4811 13 -44.6253 14 -43.8584 15 -43.4840 16 -43.5258 17 -98.3149 18 -97.9244 19 -98.4825 20 -98.3097 21 -99.3642 22 -98.7082 23 -98.0003 24 -97.9732 25 -98.0003 26 -97.2436 27 -96.6481 28 -97.2950 29 -96.9462 30 -96.7601 31 -97.4434 32 -96.9850 33 -78.2939 34 -77.5905 35 -77.9395 36 -77.6170 37 -78.1909 38 -77.3357 39 -77.5718 40 -77.5339 41 -77.9075 42 -78.2628 43 -78.2900 44 -78.2238 45 -78.0053 46 -77.7698 47 -77.8429 48 -77.7620 49 -79.6287 50 -79.9739 51 -78.8398 52 -78.8885 53 -77.6988 54 -79.4750 55 -78.8551 56 -77.1993 57 -78.6962 58 -78.9664 59 -79.1844 60 -77.7195 61 -77.7439 62 -78.9892 63 -77.7931 64 -78.9561 65 -78.5246 66 -79.0409 67 -78.6672 68 -77.4646 69 -77.6769 70 -77.9497 71 -77.5265 72 -78.8715 73 -78.3619 74 -77.5361 75 -77.5090 76 -76.9523 77 -79.5555 78 -78.9708 79 -78.7538 80 -79.7608 81 -77.5448 82 -76.7440 83 -79.4225 84 -78.4822 85 -78.5331 86 -78.5618 87 -42.4600 88 -43.5373 89 -42.4845 90 -43.9601 91 -42.0588 92 -42.2674 93 -42.5085 94 -42.3305 95 -41.6379 96 -42.8989 97 -41.3297 98 -42.9586 99 -42.0378 100 -41.0560 101 -41.9471 102 -41.1954 103 -42.4574 104 -42.8009 105 -41.8641 106 -41.8738 107 -42.8773 108 -42.1954 109 -40.8105 110 -41.0717 111 -42.1207 112 -43.6645 113 -42.2634 114 -41.7802 115 -42.3966 116 -41.8808 117 -43.5701 118 -41.2457 119 -43.1643 120 -41.5625 121 -40.7077 122 -42.4973 123 -40.5699 124 -43.0233 125 -41.8685 126 -42.0370 127 -41.6185 128 -41.5190 129 -41.9014 130 -42.0605 E-fermi : -3.2464 XC(G=0): -4.2097 alpha+bet : -3.3226 Fermi energy: -3.2464025085 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8560 2.00000 2 -31.8319 2.00000 3 -31.6959 2.00000 4 -31.5844 2.00000 5 -31.2887 2.00000 6 -31.2507 2.00000 7 -31.2127 2.00000 8 -31.1704 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----------------------------------------------------------------------------------- 8.20048 8.26384 3.63056 -0.041921 -0.049995 0.079696 5.29831 7.83530 6.46219 0.115362 0.087725 -0.036986 5.78329 13.21754 5.80602 -0.027532 -0.084521 -0.167484 5.61454 2.99499 6.43764 0.013308 -0.052416 -0.001322 0.11010 -0.03358 6.27551 -0.016179 -0.030186 -0.053145 3.69969 -0.19585 3.60236 0.019139 -0.012347 -0.010111 2.86034 5.00846 3.70414 -0.039452 -0.008354 0.051299 2.98294 11.15637 4.32972 0.018339 -0.047251 -0.027791 9.12269 12.10528 4.76702 -0.069993 -0.007372 0.103060 8.90248 3.99287 5.03885 -0.004239 0.020179 0.003972 2.39222 12.88633 1.18763 0.049366 -0.049694 -0.103601 1.65061 2.92863 8.43694 0.090312 0.109938 -0.199513 0.71605 7.62263 0.80066 -0.083049 -0.081328 0.051654 2.32634 8.25832 8.18467 -0.162340 -0.035523 -0.083542 6.28766 4.44962 1.45273 -0.037291 -0.064749 -0.040358 5.91985 12.76336 9.34742 -0.009214 -0.236841 0.054943 8.69210 13.19781 7.81273 0.078768 0.278359 0.012575 8.61657 2.66486 8.09999 -0.056511 0.008549 0.120790 4.00552 10.72822 8.17229 0.000344 -0.046111 0.045240 3.60638 5.33877 7.89231 -0.039249 0.008602 -0.000526 -0.46391 5.52478 1.88259 -0.162696 0.055855 0.042612 0.09586 10.74975 1.87589 -0.037727 -0.125165 -0.009493 4.56724 2.56022 2.03678 0.089009 -0.103072 -0.117910 4.84284 12.99965 1.96087 0.167829 0.250927 0.199813 2.07871 8.22501 5.70720 0.091090 -0.026107 0.085380 8.37855 8.06462 6.71628 -0.114327 0.013518 -0.018217 2.87092 14.33093 6.22023 0.052876 -0.002235 0.108514 2.56519 1.96185 6.40510 0.054884 0.067741 0.169472 6.76053 -0.04174 4.78079 -0.001399 -0.074088 0.137284 0.52218 -0.06178 2.97496 -0.022370 -0.001602 0.122071 5.88798 5.83413 3.39754 -0.033767 0.238896 0.115688 5.60331 9.60900 3.82036 -0.070217 -0.044756 0.078626 4.16545 11.93435 9.06140 0.084887 0.111700 -0.145763 4.43225 4.52048 8.76848 0.120939 0.022710 -0.087591 9.07257 11.81830 8.23099 0.094778 -0.214981 0.069664 9.44725 3.83693 8.56703 -0.002618 0.078004 -0.000041 7.20160 13.31879 8.00320 -0.201744 0.047856 -0.005466 7.26544 2.73103 8.62597 -0.040170 -0.189876 -0.088235 9.38992 14.23452 8.56219 -0.042007 0.021994 0.071467 9.40679 1.45483 8.51430 0.053115 0.091978 0.001507 4.96899 9.67092 8.60078 0.018546 -0.138305 -0.003788 3.54836 6.77357 8.38769 0.012270 0.034611 0.038264 2.60618 10.18918 8.38022 0.327975 -0.022019 -0.044880 2.17695 4.81290 7.94881 0.108734 0.110610 -0.009161 8.92741 13.39240 6.34692 -0.008943 -0.056478 -0.097845 8.61719 2.67038 6.58245 -0.022048 0.000688 -0.045901 4.24918 11.09685 6.77085 -0.195065 -0.073472 0.023381 4.06113 5.36397 6.48193 -0.013885 -0.022014 0.048190 0.58602 7.85827 9.08120 -0.019658 0.034586 -0.181887 2.57548 8.04647 0.36079 0.235964 0.000875 0.312119 7.52935 10.99399 5.59302 0.025227 -0.020331 -0.026784 7.41551 5.21531 5.88844 0.157990 0.053528 -0.184586 2.43055 14.73791 9.64083 0.107103 0.166135 -0.081812 2.25982 1.58305 9.85175 -0.030738 -0.051166 -0.135304 6.93289 11.09776 9.80406 -0.082951 0.056894 -0.174136 7.32805 6.04707 9.51108 0.018144 0.013946 0.010449 0.76237 11.04966 6.05268 0.106147 -0.091276 -0.180166 0.78820 5.25892 5.74649 -0.057416 0.006384 0.171293 3.26366 8.08354 2.84259 -0.085118 -0.086875 -0.044084 4.26511 3.89837 1.39524 0.038759 0.078307 0.026517 4.14350 11.76120 1.42747 -0.070149 -0.070461 -0.025209 8.34908 4.40215 1.34424 0.100316 -0.069879 -0.048517 8.70711 11.51614 1.16320 -0.083820 -0.076926 -0.067625 0.95962 5.61083 1.40439 -0.132189 0.018208 -0.021582 1.48805 11.25792 1.66296 0.004210 0.059518 0.026315 8.53932 6.83016 1.32065 0.086433 -0.111307 0.043476 0.10300 9.30544 1.43373 0.017639 -0.047345 -0.080692 3.95650 1.43228 1.34244 0.004833 0.154820 0.026016 3.93329 14.11706 1.44553 0.045321 0.035825 -0.004366 6.11702 2.49944 1.89371 0.016787 -0.031913 0.051425 6.21621 13.12692 1.48132 -0.092649 0.007587 0.146784 9.10373 5.54262 3.36091 0.031771 -0.007603 -0.047462 9.45876 10.68230 3.35350 0.075014 -0.003296 0.046904 4.22998 2.58905 3.47633 -0.034948 0.007502 0.097350 4.73516 13.02054 3.44521 0.109327 -0.005727 -0.179776 7.79189 0.45565 0.34795 0.059818 -0.065910 0.099059 5.66719 -1.41655 9.70740 -0.153777 0.264061 0.093577 0.84911 2.95307 4.08931 -0.027417 -0.033351 0.005827 1.15362 13.25258 4.03619 -0.115181 0.378450 0.052203 6.07988 6.10851 0.29447 -0.131800 0.005186 -0.210829 5.85064 9.49152 0.38229 0.050951 -0.028492 -0.013881 1.28200 1.75785 0.07356 0.012050 -0.138824 -0.022356 1.15312 14.28413 0.49568 -0.161949 -0.120535 -0.067723 7.50746 2.80954 4.14438 -0.058743 -0.264102 -0.099484 7.85281 13.21043 3.63202 -0.136088 0.294914 -0.034131 5.28350 -0.03978 7.47175 -0.141151 -0.021078 0.052078 -0.17027 7.71856 8.43223 0.051061 0.039572 0.068590 0.21938 8.42784 9.77754 -0.015509 -0.031821 0.084821 2.93413 8.19841 1.32639 -0.012494 -0.063837 -0.322800 3.20793 7.46425 -0.09471 -0.032714 0.076478 -0.010498 6.84903 10.57707 4.98966 -0.016648 -0.011483 0.000747 6.90224 5.55609 5.10201 -0.034150 -0.101924 0.074269 7.79524 10.27946 6.21326 0.047056 0.020079 -0.006681 7.77012 6.01187 6.35971 -0.048348 -0.028032 0.029300 2.89948 14.27549 8.92018 0.009595 -0.041816 0.001406 2.89343 0.86308 9.62496 -0.237458 0.057225 0.054067 1.49395 14.53487 9.42480 -0.122875 -0.015633 -0.028799 1.41494 1.08609 9.93849 0.050544 -0.016311 0.082871 7.76534 11.22498 9.25280 -0.106436 -0.397049 0.090999 7.85233 5.22530 9.44453 0.027993 0.006930 -0.086898 6.33287 10.40026 9.38213 0.380271 0.040152 0.130610 6.42551 5.73150 9.69859 -0.037577 -0.066920 -0.087709 0.92530 10.08185 6.02814 -0.005861 0.013828 -0.031958 0.61648 6.22067 5.68103 0.013955 -0.067609 0.053393 0.49345 11.26905 6.98671 0.024895 -0.028665 0.108336 1.25897 5.13351 6.63077 -0.011186 -0.096666 -0.076020 2.77190 8.18928 3.69500 -0.015452 -0.047952 -0.171752 4.15518 8.49892 3.04249 0.034039 0.005290 0.003483 7.10803 0.91175 0.87858 0.040721 0.005679 -0.018208 7.75729 -0.47203 0.64616 -0.126242 0.112329 -0.044350 5.60309 -0.83660 8.87245 0.030955 0.162027 -0.049524 5.41862 -0.91228 10.48911 -0.210878 0.233886 0.106981 1.51093 2.59871 4.74526 -0.061669 -0.008278 0.046143 1.71466 13.58756 4.81617 -0.058763 -0.070254 -0.172807 0.61222 2.17791 3.52722 0.014328 -0.062694 0.007280 0.77110 14.11827 3.67408 0.205153 -0.218489 0.013458 5.48324 6.68039 0.81343 0.011395 0.185312 -0.029995 5.22400 10.18406 0.68275 -0.030725 0.046142 0.088883 6.92874 6.60535 0.31514 0.127559 0.034994 0.099096 6.70792 9.95534 0.43879 -0.018726 -0.007293 0.010502 0.56693 1.51408 0.69192 0.010895 -0.028869 -0.077645 0.64399 14.73924 1.22179 0.066089 0.206081 0.040075 2.10806 1.79216 0.59889 -0.050902 -0.111091 -0.001555 1.47875 15.02288 -0.05381 0.030525 0.179132 0.017139 7.50745 1.88113 4.51141 -0.043126 0.179478 -0.120208 7.64390 14.15866 3.83367 0.091441 -0.219180 -0.043574 7.00656 2.68415 3.28178 0.099606 0.123667 0.098587 7.37132 13.00726 2.77745 0.053284 0.066563 0.081290 5.86801 -0.03583 6.66135 0.039678 -0.039951 0.157178 4.38961 -0.26891 7.11493 0.042720 -0.062935 0.065985 ----------------------------------------------------------------------------------- total drift: -0.047927 0.117105 -0.097445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3407530608 eV energy without entropy= -676.3407530608 energy(sigma->0) = -676.34075306 d Force = 0.8890412E-01[ 0.591E-01, 0.119E+00] d Energy = 0.8974509E-01-0.841E-03 d Force = 0.3956104E+02[ 0.401E+02, 0.391E+02] d Ewald = 0.3956140E+02-0.356E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.089745 1 .order -0.088904 -0.118730 -0.059079 (g-gl).g = 0.435E+00 g.g = 0.439E+00 gl.gl = 0.343E+00 g(Force) = 0.439E+00 g(Stress)= 0.000E+00 ortho = 0.834E-02 gamma = 1.27062 trial = 0.26415 opt step = 0.49026 (harmonic = 0.52576) maximal distance =0.05076508 next E = -676.366566 (d E = -0.11556) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3756699E-01 (-0.3350235E+01) number of electron 560.0000003 magnetization augmentation part 34.7108866 magnetization free energy = -0.667063652691E+03 energy without entropy= -0.667063652691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7179998E-01 (-0.7877882E-01) number of electron 560.0000003 magnetization augmentation part 34.7180478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 0.9396 free energy = -0.667135452669E+03 energy without entropy= -0.667135452669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3413952E-02 (-0.1713835E-02) number of electron 560.0000003 magnetization augmentation part 34.7120485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 1.0628 1.7373 free energy = -0.667132038717E+03 energy without entropy= -0.667132038717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1258915E-02 (-0.9727761E-03) number of electron 560.0000003 magnetization augmentation part 34.7091299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.0979 0.9704 0.9704 free energy = -0.667130779802E+03 energy without entropy= -0.667130779802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2646926E-04 (-0.1966605E-03) number of electron 560.0000003 magnetization augmentation part 34.7099673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.3879 1.0475 1.0475 0.8319 free energy = -0.667130806271E+03 energy without entropy= -0.667130806271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3492113E-04 (-0.4723320E-04) number of electron 560.0000003 magnetization augmentation part 34.7099673 magnetization free energy = -0.667130841192E+03 energy without entropy= -0.667130841192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251707 Edisp (eV): -9.23995 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101749.30989100710.60751************ 485.74526 259.04159 306.16822 Hartree110916.53644110048.48719************ 318.40295 176.15095 251.81782 E(xc) -2506.04121 -2507.39023 -2505.17052 0.34977 1.22582 1.40218 Local ************************206869.80381 -804.05945 -380.16700 -549.40244 n-local -666.95705 -673.99729 -679.84779 3.73206 -3.41234 -1.93959 augment 155.26774 158.06152 160.63617 0.24778 -2.70830 0.26867 Kinetic 10203.53621 10244.09988 10250.12678 -6.42152 -50.16405 -8.23395 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60671 -9.98442 -7.83630 0.54104 -0.17572 0.17687 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3707935543 eV energy without entropy= -676.3707935543 energy(sigma->0) = -676.37079355 d Force = 0.2941990E-01[ 0.827E-02, 0.506E-01] d Energy = 0.3004049E-01-0.621E-03 d Force = 0.3464754E+02[ 0.350E+02, 0.343E+02] d Ewald = 0.3464784E+02-0.300E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3520831E-01 (-0.1433145E+01) number of electron 560.0000008 magnetization augmentation part 34.7263056 magnetization free energy = -0.667166014578E+03 energy without entropy= -0.667166014578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3079005E-01 (-0.3389267E-01) number of electron 560.0000008 magnetization augmentation part 34.7286049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 0.9662 free energy = -0.667196804629E+03 energy without entropy= -0.667196804629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1938734E-02 (-0.7747516E-03) number of electron 560.0000008 magnetization augmentation part 34.7248271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 1.0665 1.7560 free energy = -0.667194865895E+03 energy without entropy= -0.667194865895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6445591E-03 (-0.4231137E-03) number of electron 560.0000008 magnetization augmentation part 34.7244960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.1253 0.9748 0.9748 free energy = -0.667194221336E+03 energy without entropy= -0.667194221336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3133513E-04 (-0.8229073E-04) number of electron 560.0000008 magnetization augmentation part 34.7244960 magnetization free energy = -0.667194252671E+03 energy without entropy= -0.667194252671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1216 2 -39.0948 3 -38.4923 4 -38.5642 5 -38.4543 6 -38.5001 7 -38.9691 8 -38.8647 9 -42.5833 10 -42.9485 11 -43.6954 12 -43.4707 13 -44.6260 14 -43.8460 15 -43.5141 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-0.013384 0.007322 0.55545 1.51808 0.68139 0.011090 -0.047544 -0.084474 0.65861 14.75596 1.23227 0.100352 0.150515 -0.026762 2.10227 1.76814 0.60274 -0.050556 -0.097135 -0.012371 1.47164 15.02387 -0.06295 -0.031040 0.045798 0.112296 7.50226 1.88341 4.50953 -0.054080 -0.083988 -0.040419 7.65441 14.16255 3.82819 -0.000143 0.126465 0.016565 7.00829 2.69390 3.28405 -0.001064 0.063611 -0.072958 7.37125 13.01505 2.77838 -0.012195 0.059155 -0.029667 5.87487 -0.05341 6.69936 0.045703 -0.017790 0.142768 4.39228 -0.27598 7.13693 -0.054179 -0.076703 0.020215 ----------------------------------------------------------------------------------- total drift: 0.025362 0.164095 -0.070558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4329048209 eV energy without entropy= -676.4329048209 energy(sigma->0) = -676.43290482 d Force = 0.6168758E-01[ 0.449E-01, 0.784E-01] d Energy = 0.6211127E-01-0.424E-03 d Force = 0.3659587E+00[ 0.457E+00, 0.275E+00] d Ewald = 0.3659249E+00 0.338E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062111 1 .order -0.061688 -0.078429 -0.044946 (g-gl).g = 0.182E+00 g.g = 0.238E+00 gl.gl = 0.439E+00 g(Force) = 0.238E+00 g(Stress)= 0.000E+00 ortho = 0.366E-01 gamma = 0.41481 trial = 0.30937 opt step = 0.66630 (harmonic = 0.72466) maximal distance =0.03143154 next E = -676.459483 (d E = -0.08869) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6922668E-02 (-0.1905151E+01) number of electron 559.9999997 magnetization augmentation part 34.7428015 magnetization free energy = -0.667187298668E+03 energy without entropy= -0.667187298668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4088409E-01 (-0.4513568E-01) number of electron 559.9999997 magnetization augmentation part 34.7460272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.667228182762E+03 energy without entropy= -0.667228182762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2671472E-02 (-0.1030716E-02) number of electron 559.9999997 magnetization augmentation part 34.7413579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 1.0566 1.7860 free energy = -0.667225511290E+03 energy without entropy= -0.667225511290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9197019E-03 (-0.5870005E-03) number of electron 559.9999997 magnetization augmentation part 34.7406518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.1198 0.9733 0.9733 free energy = -0.667224591588E+03 energy without entropy= -0.667224591588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1802258E-04 (-0.1130144E-03) number of electron 559.9999997 magnetization augmentation part 34.7411172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.3204 1.0495 1.0495 0.8257 free energy = -0.667224609611E+03 energy without entropy= -0.667224609611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6988215E-05 (-0.2669364E-04) number of electron 559.9999997 magnetization augmentation part 34.7411172 magnetization free energy = -0.667224616599E+03 energy without entropy= -0.667224616599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1276 2 -39.0791 3 -38.4774 4 -38.5495 5 -38.4424 6 -38.4933 7 -38.9638 8 -38.8570 9 -42.5873 10 -42.9313 11 -43.6866 12 -43.4640 13 -44.6536 14 -43.8561 15 -43.5513 16 -43.5075 17 -98.3546 18 -97.9382 19 -98.4326 20 -98.3097 21 -99.3734 22 -98.7432 23 -97.9944 24 -97.9782 25 -97.9925 26 -97.2302 27 -96.6286 28 -97.2642 29 -96.9093 30 -96.7519 31 -97.4437 32 -96.9910 33 -78.2612 34 -77.5568 35 -77.8957 36 -77.6593 37 -78.2102 38 -77.3516 39 -77.6784 40 -77.5625 41 -77.8114 42 -78.2572 43 -78.3246 44 -78.2710 45 -78.0343 46 -77.7250 47 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-0.003167 0.012857 4.16408 8.49322 3.02986 -0.182668 -0.077404 0.008709 7.13680 0.93798 0.86580 -0.018645 0.038456 0.019416 7.71903 -0.47115 0.63981 -0.111475 -0.049451 -0.002279 5.55438 -0.84154 8.87806 0.084707 0.168686 0.002752 5.38340 -0.92088 10.49765 -0.289268 0.349035 0.334056 1.51119 2.58879 4.74719 -0.074216 0.001081 0.030439 1.71847 13.58608 4.81647 0.072090 0.083202 0.063104 0.61116 2.17359 3.52580 0.028267 -0.062827 0.024277 0.79020 14.12250 3.67733 -0.045902 0.340783 -0.175471 5.47308 6.72710 0.77685 -0.001122 0.208933 -0.006018 5.22035 10.18427 0.69617 0.069343 -0.087197 0.028583 6.93033 6.61187 0.30858 -0.180138 -0.114172 0.070670 6.70035 9.96036 0.43214 0.076005 0.018274 0.009518 0.55235 1.51980 0.67471 -0.151984 -0.100830 0.054252 0.66589 14.76482 1.23631 0.096723 0.122401 -0.029731 2.09958 1.75700 0.60442 -0.080074 -0.093150 -0.034682 1.46892 15.02623 -0.06651 -0.090565 -0.101155 0.213083 7.49951 1.88558 4.50750 -0.056830 -0.320540 0.047346 7.65958 14.16208 3.82542 -0.081308 0.520642 0.089300 7.00916 2.69894 3.28443 -0.016248 0.036386 -0.097586 7.37108 13.01877 2.77830 -0.010541 0.079993 -0.014363 5.87885 -0.06104 6.71619 -0.024697 -0.007288 0.211133 4.39508 -0.27922 7.14731 -0.298068 -0.136116 -0.087927 ----------------------------------------------------------------------------------- total drift: -0.060762 0.160923 -0.050576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4616475234 eV energy without entropy= -676.4616475234 energy(sigma->0) = -676.46164752 d Force = 0.2880867E-01[ 0.576E-02, 0.519E-01] d Energy = 0.2874270E-01 0.660E-04 d Force = 0.6478466E+00[ 0.769E+00, 0.527E+00] d Ewald = 0.6478163E+00 0.304E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3570210E-01 (-0.1112970E+01) number of electron 559.9999984 magnetization augmentation part 34.7456278 magnetization free energy = -0.667260311708E+03 energy without entropy= -0.667260311708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2324698E-01 (-0.2566952E-01) number of electron 559.9999984 magnetization augmentation part 34.7462918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 0.8845 free energy = -0.667283558691E+03 energy without entropy= -0.667283558691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1195982E-02 (-0.5343390E-03) number of electron 559.9999984 magnetization augmentation part 34.7444072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 1.0748 1.6439 free energy = -0.667282362709E+03 energy without entropy= -0.667282362709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5329230E-03 (-0.3601250E-03) number of electron 559.9999984 magnetization augmentation part 34.7441633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.0259 0.9441 0.9441 free energy = -0.667281829786E+03 energy without entropy= -0.667281829786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4810703E-05 (-0.7100256E-04) number of electron 559.9999984 magnetization augmentation part 34.7441633 magnetization free energy = -0.667281834597E+03 energy without entropy= -0.667281834597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1303 2 -39.0753 3 -38.4662 4 -38.5448 5 -38.4321 6 -38.4945 7 -38.9685 8 -38.8553 9 -42.5803 10 -42.9195 11 -43.7043 12 -43.4396 13 -44.6580 14 -43.8445 15 -43.5735 16 -43.4991 17 -98.3390 18 -97.9306 19 -98.4215 20 -98.3103 21 -99.3791 22 -98.7374 23 -98.0003 24 -97.9851 25 -97.9947 26 -97.2357 27 -96.6163 28 -97.2565 29 -96.9098 30 -96.7621 31 -97.4472 32 -96.9902 33 -78.2494 34 -77.5763 35 -77.8959 36 -77.6517 37 -78.2057 38 -77.3493 39 -77.6349 40 -77.5412 41 -77.8157 42 -78.2574 43 -78.2974 44 -78.2633 45 -78.0173 46 -77.7169 47 -77.7383 48 -77.7454 49 -79.6811 50 -80.0255 51 -78.8638 52 -78.8596 53 -77.6966 54 -79.4286 55 -78.8765 56 -77.1851 57 -78.6900 58 -78.9798 59 -79.2028 60 -77.7061 61 -77.7170 62 -79.0086 63 -77.8124 64 -78.9490 65 -78.5328 66 -79.1108 67 -78.7195 68 -77.4678 69 -77.7095 70 -77.9939 71 -77.5446 72 -78.8774 73 -78.3883 74 -77.5039 75 -77.5535 76 -76.9896 77 -79.3611 78 -78.9658 79 -78.8079 80 -79.8242 81 -77.5712 82 -76.7791 83 -79.3457 84 -78.5123 85 -78.5863 86 -78.6019 87 -42.5553 88 -43.5739 89 -42.7040 90 -44.0408 91 -42.0819 92 -42.2758 93 -42.5217 94 -42.3124 95 -41.6483 96 -42.8824 97 -41.3012 98 -42.9526 99 -42.0966 100 -41.0463 101 -42.0678 102 -41.1645 103 -42.4870 104 -42.8420 105 -41.7775 106 -41.9601 107 -42.9964 108 -42.1684 109 -40.8800 110 -41.1214 111 -41.8740 112 -43.5192 113 -42.2514 114 -41.9421 115 -42.3779 116 -42.0855 117 -43.6320 118 -41.2166 119 -43.1638 120 -41.5900 121 -40.7733 122 -42.3582 123 -40.6060 124 -42.8724 125 -41.9943 126 -42.2429 127 -41.7270 128 -41.6094 129 -41.9141 130 -42.1566 E-fermi : -3.2373 XC(G=0): -4.1975 alpha+bet : -3.3226 Fermi energy: -3.2372797207 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0882 0.00000 302 3.1391 0.00000 303 3.2070 0.00000 304 3.2618 0.00000 305 3.2828 0.00000 306 3.3337 0.00000 307 3.3489 0.00000 308 3.4291 0.00000 309 3.4662 0.00000 310 3.4894 0.00000 311 3.5034 0.00000 312 3.5186 0.00000 313 3.5562 0.00000 314 3.6195 0.00000 315 3.6400 0.00000 316 3.6726 0.00000 317 3.6847 0.00000 318 3.7380 0.00000 319 3.7553 0.00000 320 3.8105 0.00000 321 3.8270 0.00000 322 3.8520 0.00000 323 3.8937 0.00000 324 3.9209 0.00000 325 3.9578 0.00000 326 3.9812 0.00000 327 4.0353 0.00000 328 4.0669 0.00000 329 4.0759 0.00000 330 4.0905 0.00000 331 4.1293 0.00000 332 4.1509 0.00000 333 4.2244 0.00000 334 4.2563 0.00000 335 4.2792 0.00000 336 4.2836 0.00000 337 4.2963 0.00000 338 4.3429 0.00000 339 4.3689 0.00000 340 4.3824 0.00000 341 4.4242 0.00000 342 4.4331 0.00000 343 4.4806 0.00000 344 4.4978 0.00000 345 4.5063 0.00000 346 4.5480 0.00000 347 4.5636 0.00000 348 4.5925 0.00000 349 4.6130 0.00000 350 4.6401 0.00000 351 4.6457 0.00000 352 4.7095 0.00000 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-0.077128 ----------------------------------------------------------------------------------- total drift: -0.008116 0.189828 -0.028324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5174816792 eV energy without entropy= -676.5174816792 energy(sigma->0) = -676.51748168 d Force = 0.5586226E-01[ 0.480E-01, 0.637E-01] d Energy = 0.5583416E-01 0.281E-04 d Force = 0.2989571E+01[ 0.311E+01, 0.287E+01] d Ewald = 0.2989541E+01 0.302E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055834 1 .order -0.055862 -0.063680 -0.048044 (g-gl).g = 0.295E+00 g.g = 0.283E+00 gl.gl = 0.238E+00 g(Force) = 0.283E+00 g(Stress)= 0.000E+00 ortho = 0.161E-01 gamma = 1.23863 trial = 0.20982 opt step = 0.83930 (harmonic = 0.85454) maximal distance =0.05758891 next E = -676.591321 (d E = -0.12967) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1211234E+00 (-0.9999560E+01) number of electron 560.0000002 magnetization augmentation part 34.7589755 magnetization free energy = -0.667160706413E+03 energy without entropy= -0.667160706413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2140763E+00 (-0.2364845E+00) number of electron 560.0000002 magnetization augmentation part 34.7683580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 0.8803 free energy = -0.667374782732E+03 energy without entropy= -0.667374782732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1158914E-01 (-0.5012633E-02) number of electron 560.0000002 magnetization augmentation part 34.7540318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 1.0789 1.5931 free energy = -0.667363193596E+03 energy without entropy= -0.667363193596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5143539E-02 (-0.3412022E-02) number of electron 560.0000002 magnetization augmentation part 34.7497585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 1.9817 0.9474 0.9474 free energy = -0.667358050057E+03 energy without entropy= -0.667358050057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1396978E-03 (-0.6358614E-03) number of electron 560.0000002 magnetization augmentation part 34.7501475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.3420 1.0248 1.0248 0.8121 free energy = -0.667357910359E+03 energy without entropy= -0.667357910359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1023858E-04 (-0.1737305E-03) number of electron 560.0000002 magnetization augmentation part 34.7494650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 2.4290 0.9677 0.9677 1.0330 1.0330 free energy = -0.667357900120E+03 energy without entropy= -0.667357900120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1169946E-04 (-0.1557682E-04) number of electron 560.0000002 magnetization augmentation part 34.7494650 magnetization free energy = -0.667357888421E+03 energy without entropy= -0.667357888421E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1365 2 -39.0713 3 -38.4340 4 -38.5365 5 -38.3999 6 -38.5059 7 -38.9881 8 -38.8550 9 -42.5565 10 -42.8844 11 -43.7694 12 -43.3599 13 -44.6610 14 -43.8082 15 -43.6395 16 -43.4748 17 -98.2899 18 -97.9030 19 -98.3925 20 -98.3150 21 -99.3910 22 -98.7250 23 -98.0218 24 -98.0139 25 -98.0022 26 -97.2542 27 -96.5814 28 -97.2356 29 -96.9097 30 -96.7969 31 -97.4595 32 -96.9921 33 -78.2289 34 -77.6417 35 -77.8923 36 -77.6309 37 -78.1942 38 -77.3300 39 -77.4938 40 -77.4862 41 -77.8377 42 -78.2543 43 -78.1960 44 -78.2321 45 -77.9708 46 -77.6881 47 -77.7327 48 -77.7254 49 -79.7039 50 -80.0680 51 -78.8841 52 -78.8418 53 -77.6724 54 -79.3503 55 -78.9669 56 -77.1852 57 -78.6922 58 -78.9717 59 -79.2360 60 -77.7182 61 -77.8403 62 -79.0162 63 -77.8363 64 -78.9774 65 -78.5391 66 -79.0796 67 -78.6842 68 -77.4676 69 -77.7452 70 -78.0240 71 -77.5456 72 -78.9247 73 -78.3664 74 -77.5567 75 -77.5122 76 -77.0205 77 -79.1731 78 -78.9763 79 -78.7780 80 -79.8550 81 -77.6151 82 -76.8141 83 -79.3180 84 -78.5068 85 -78.5684 86 -78.5975 87 -42.5563 88 -43.6463 89 -42.8702 90 -44.1359 91 -42.0904 92 -42.2222 93 -42.5352 94 -42.3056 95 -41.5840 96 -42.7569 97 -41.3564 98 -42.8767 99 -42.1889 100 -41.0653 101 -42.1898 102 -41.1796 103 -42.4374 104 -42.8234 105 -41.8367 106 -41.9568 107 -43.0760 108 -42.2737 109 -40.9240 110 -41.0932 111 -41.6750 112 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130 -10.0295 2.00000 131 -9.8928 2.00000 132 -9.8805 2.00000 133 -9.8109 2.00000 134 -9.7779 2.00000 135 -9.6902 2.00000 136 -9.6640 2.00000 137 -9.6164 2.00000 138 -9.6000 2.00000 139 -9.5973 2.00000 140 -9.4666 2.00000 141 -9.3891 2.00000 142 -9.3841 2.00000 143 -9.3610 2.00000 144 -9.3387 2.00000 145 -9.3204 2.00000 146 -9.2850 2.00000 147 -9.2771 2.00000 148 -9.2231 2.00000 149 -9.1371 2.00000 150 -9.1263 2.00000 151 -9.0648 2.00000 152 -9.0292 2.00000 153 -9.0113 2.00000 154 -8.9514 2.00000 155 -8.8564 2.00000 156 -8.7937 2.00000 157 -8.6255 2.00000 158 -8.5845 2.00000 159 -8.5724 2.00000 160 -8.3996 2.00000 161 -8.3278 2.00000 162 -8.2758 2.00000 163 -8.1891 2.00000 164 -8.1492 2.00000 165 -8.0632 2.00000 166 -7.8469 2.00000 167 -7.5922 2.00000 168 -7.5501 2.00000 169 -7.3968 2.00000 170 -7.3618 2.00000 171 -7.3453 2.00000 172 -7.2405 2.00000 173 -7.2078 2.00000 174 -7.1903 2.00000 175 -7.1418 2.00000 176 -7.0861 2.00000 177 -7.0582 2.00000 178 -6.9789 2.00000 179 -6.9520 2.00000 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230 -5.4645 2.00000 231 -5.4453 2.00000 232 -5.3958 2.00000 233 -5.3920 2.00000 234 -5.3653 2.00000 235 -5.3084 2.00000 236 -5.1618 2.00000 237 -5.1277 2.00000 238 -5.0456 2.00000 239 -5.0267 2.00000 240 -5.0004 2.00000 241 -4.9867 2.00000 242 -4.9276 2.00000 243 -4.9070 2.00000 244 -4.8426 2.00000 245 -4.8334 2.00000 246 -4.7869 2.00000 247 -4.7540 2.00000 248 -4.7401 2.00000 249 -4.6934 2.00000 250 -4.6823 2.00000 251 -4.6411 2.00000 252 -4.6337 2.00000 253 -4.6126 2.00000 254 -4.5897 2.00000 255 -4.5819 2.00000 256 -4.5606 2.00000 257 -4.5229 2.00000 258 -4.4704 2.00000 259 -4.4278 2.00000 260 -4.4033 2.00000 261 -4.3892 2.00000 262 -4.3745 2.00000 263 -4.2744 2.00000 264 -4.2651 2.00000 265 -4.2309 2.00000 266 -4.2269 2.00000 267 -4.1946 2.00000 268 -4.1884 2.00000 269 -4.1327 2.00000 270 -4.1314 2.00000 271 -4.0593 2.00000 272 -4.0516 2.00000 273 -4.0347 2.00000 274 -4.0245 2.00000 275 -3.9631 2.00000 276 -3.9561 2.00000 277 -3.9148 2.00000 278 -3.8789 2.00000 279 -3.6524 2.00000 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4.05368 5.35217 6.46440 0.085112 0.095883 0.041674 0.57818 7.88792 9.10133 -0.038710 -0.121670 -0.254109 2.58994 8.04447 0.36995 -0.541669 -0.035439 -0.689961 7.54712 10.98762 5.58166 0.002466 -0.120564 0.022907 7.43172 5.20395 5.87177 0.068308 0.012178 -0.110639 2.44192 14.80105 9.61146 0.253766 0.166785 -0.030232 2.23023 1.60127 9.86441 0.174211 -0.032315 -0.115050 6.95208 11.12255 9.83379 0.107643 0.128922 0.108424 7.32111 6.03360 9.48932 0.016547 0.126682 -0.016621 0.77712 11.04576 6.03786 0.006195 -0.117843 0.012035 0.76889 5.23666 5.78241 -0.072188 -0.014409 -0.101686 3.27845 8.06718 2.80742 -0.074056 -0.181344 -0.190029 4.21873 3.91446 1.43869 0.225245 -0.048893 0.017040 4.15972 11.76913 1.41893 -0.152979 -0.130205 -0.191424 8.33348 4.39296 1.34779 -0.026369 -0.057157 0.052250 8.67380 11.44750 1.14617 -0.275731 0.080769 -0.149256 0.95332 5.58024 1.41697 0.214557 -0.034208 -0.157140 1.46301 11.27971 1.63606 0.156666 0.126572 -0.071863 8.55749 6.80816 1.29641 -0.200391 0.009893 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0.60790 0.123373 -0.056215 0.070315 1.45733 15.02901 -0.06826 0.027613 0.158822 -0.044554 7.48921 1.87891 4.50353 -0.042743 0.025575 -0.077914 7.67134 14.18179 3.82095 0.060406 -0.211739 -0.007555 7.01101 2.71509 3.28159 0.029268 0.035364 -0.049994 7.37016 13.03283 2.77748 -0.046088 0.021923 -0.059934 5.88946 -0.08357 6.77378 -0.014517 0.010675 0.151527 4.39117 -0.29416 7.17399 -0.099876 -0.087098 -0.037874 ----------------------------------------------------------------------------------- total drift: 0.085364 -0.068054 0.016684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5890982244 eV energy without entropy= -676.5890982244 energy(sigma->0) = -676.58909822 d Force = 0.7204865E-01[-0.354E-04, 0.144E+00] d Energy = 0.7161655E-01 0.432E-03 d Force = 0.1042831E+02[ 0.115E+02, 0.933E+01] d Ewald = 0.1042833E+02-0.217E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2179153E-01 (-0.1651403E+01) number of electron 560.0000009 magnetization augmentation part 34.7424185 magnetization free energy = -0.667379691651E+03 energy without entropy= -0.667379691651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3538135E-01 (-0.3906987E-01) number of electron 560.0000008 magnetization augmentation part 34.7451209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.667415073000E+03 energy without entropy= -0.667415073000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1911207E-02 (-0.8261250E-03) number of electron 560.0000008 magnetization augmentation part 34.7424991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 1.0655 1.7456 free energy = -0.667413161794E+03 energy without entropy= -0.667413161794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7698258E-03 (-0.5342578E-03) number of electron 560.0000009 magnetization augmentation part 34.7414303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.0728 0.9390 0.9390 free energy = -0.667412391968E+03 energy without entropy= -0.667412391968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2661525E-04 (-0.1049264E-03) number of electron 560.0000009 magnetization augmentation part 34.7415415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 2.3420 1.0191 1.0191 0.8266 free energy = -0.667412418583E+03 energy without entropy= -0.667412418583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2618137E-04 (-0.2900698E-04) number of electron 560.0000009 magnetization augmentation part 34.7415415 magnetization free energy = -0.667412444764E+03 energy without entropy= -0.667412444764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1449 2 -39.0740 3 -38.4221 4 -38.5332 5 -38.4015 6 -38.5191 7 -38.9997 8 -38.8628 9 -42.5574 10 -42.8734 11 -43.7803 12 -43.3312 13 -44.6510 14 -43.7962 15 -43.6633 16 -43.4423 17 -98.2655 18 -97.8914 19 -98.3904 20 -98.3154 21 -99.4003 22 -98.7298 23 -98.0370 24 -98.0311 25 -98.0147 26 -97.2599 27 -96.5872 28 -97.2328 29 -96.9074 30 -96.8099 31 -97.4674 32 -97.0055 33 -78.2225 34 -77.6160 35 -77.8666 36 -77.5941 37 -78.1270 38 -77.3186 39 -77.5154 40 -77.4848 41 -77.8523 42 -78.2541 43 -78.1707 44 -78.2413 45 -77.9587 46 -77.6944 47 -77.7326 48 -77.7390 49 -79.7130 50 -80.0427 51 -78.8959 52 -78.8390 53 -77.6701 54 -79.3136 55 -78.9632 56 -77.1750 57 -78.6992 58 -78.9725 59 -79.2771 60 -77.7473 61 -77.8283 62 -79.0331 63 -77.8184 64 -78.9711 65 -78.5484 66 -79.0909 67 -78.6890 68 -77.4984 69 -77.7556 70 -78.0200 71 -77.5805 72 -78.9360 73 -78.3775 74 -77.5636 75 -77.5480 76 -77.0336 77 -79.0945 78 -78.9850 79 -78.7617 80 -79.8627 81 -77.6256 82 -76.8338 83 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8.50550 -0.042128 0.093813 -0.029055 5.02874 9.70982 8.59724 0.213100 0.054419 0.046331 3.53156 6.77215 8.37025 0.022329 0.019750 0.005509 2.66361 10.14450 8.39425 -0.073960 -0.122645 0.148802 2.21229 4.78006 7.94721 0.080079 0.203037 0.133722 8.96656 13.37468 6.33924 -0.073593 0.074432 0.169793 8.63185 2.66851 6.58276 0.069313 0.023747 0.027540 4.20395 11.08084 6.75507 0.133582 -0.035111 -0.219830 4.05397 5.35174 6.46193 0.089667 0.112863 -0.006376 0.57713 7.89174 9.10172 -0.104905 -0.051016 -0.136617 2.58748 8.04350 0.36484 -0.387297 -0.011879 -0.439244 7.54979 10.98548 5.58000 -0.027675 -0.073165 -0.017463 7.43664 5.20228 5.86774 0.024543 0.016351 -0.118151 2.44445 14.81208 9.60599 0.155176 0.098720 -0.061641 2.22712 1.60488 9.86404 0.051568 -0.066649 -0.090180 6.95467 11.12948 9.83863 0.084259 -0.074684 0.011537 7.32031 6.03257 9.48632 0.007426 0.064936 -0.020994 0.77914 11.04466 6.03694 0.020895 -0.148882 -0.073159 0.76479 5.23298 5.78638 -0.011725 -0.000288 -0.032059 3.28081 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0.024925 -0.041540 0.051122 0.81274 14.14416 3.67011 0.044559 -0.067204 0.016410 5.46790 6.79144 0.73049 0.040095 0.168454 -0.032140 5.21907 10.18062 0.71533 -0.051681 0.046149 0.078903 6.92464 6.61302 0.30817 0.212011 0.121672 0.043210 6.69414 9.96517 0.42548 -0.018405 -0.047432 0.009428 0.53288 1.52024 0.65150 0.028511 -0.083254 -0.130559 0.69883 14.80475 1.24945 0.033346 0.034891 -0.015012 2.08645 1.70986 0.60954 0.069534 -0.052771 0.023262 1.45426 15.03127 -0.06917 0.024775 0.154820 -0.057886 7.48586 1.87723 4.50167 -0.036086 0.091935 -0.098956 7.67527 14.18550 3.81960 0.067609 -0.233147 0.001888 7.01181 2.72005 3.28032 0.044602 0.035132 -0.025109 7.36947 13.03707 2.77669 -0.006304 0.025178 -0.000175 5.89237 -0.08994 6.79170 0.014702 0.011331 0.100434 4.38913 -0.29925 7.18130 0.003290 -0.060709 -0.003756 ----------------------------------------------------------------------------------- total drift: 0.034138 -0.070898 0.027806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6434286314 eV energy without entropy= -676.6434286314 energy(sigma->0) = -676.64342863 d Force = 0.5401719E-01[ 0.422E-01, 0.658E-01] d Energy = 0.5433041E-01-0.313E-03 d Force = 0.1609887E+02[ 0.163E+02, 0.159E+02] d Ewald = 0.1609905E+02-0.182E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054330 1 .order -0.054017 -0.065794 -0.042241 (g-gl).g = 0.358E+00 g.g = 0.345E+00 gl.gl = 0.283E+00 g(Force) = 0.345E+00 g(Stress)= 0.000E+00 ortho =-0.562E-04 gamma = 1.26336 trial = 0.19065 opt step = 0.53257 (harmonic = 0.53257) maximal distance =0.05005984 next E = -676.680994 (d E = -0.09190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6632710E-01 (-0.5304292E+01) number of electron 559.9999997 magnetization augmentation part 34.7267896 magnetization free energy = -0.667346091483E+03 energy without entropy= -0.667346091483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1148048E+00 (-0.1269783E+00) number of electron 559.9999997 magnetization augmentation part 34.7348623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 0.9302 free energy = -0.667460896327E+03 energy without entropy= -0.667460896327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6203413E-02 (-0.2694278E-02) number of electron 559.9999997 magnetization augmentation part 34.7270897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 1.0625 1.7510 free energy = -0.667454692914E+03 energy without entropy= -0.667454692914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2588883E-02 (-0.1729271E-02) number of electron 559.9999997 magnetization augmentation part 34.7238236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.0778 0.9439 0.9439 free energy = -0.667452104031E+03 energy without entropy= -0.667452104031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1030219E-04 (-0.3275630E-03) number of electron 559.9999997 magnetization augmentation part 34.7242960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.3564 1.0256 1.0256 0.8294 free energy = -0.667452114333E+03 energy without entropy= -0.667452114333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3134950E-04 (-0.9299505E-04) number of electron 559.9999997 magnetization augmentation part 34.7242960 magnetization free energy = -0.667452145682E+03 energy without entropy= -0.667452145682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1593 2 -39.0791 3 -38.4086 4 -38.5319 5 -38.4176 6 -38.5451 7 -39.0186 8 -38.8792 9 -42.5647 10 -42.8563 11 -43.7944 12 -43.2915 13 -44.6280 14 -43.7779 15 -43.7006 16 -43.3958 17 -98.2348 18 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101699.96900100626.21608************ 486.72131 273.37414 353.18640 Hartree110860.03387109981.43415************ 306.92943 162.62084 270.16761 E(xc) -2506.23537 -2507.50603 -2505.44057 0.31777 1.32773 1.52010 Local ************************206729.04349 -791.16241 -371.86051 -611.27329 n-local -667.46554 -675.22644 -679.52219 4.62208 -2.96698 -0.94152 augment 155.16913 158.11308 161.01414 0.15357 -3.28935 -0.06395 Kinetic 10202.72805 10243.67234 10254.24797 -7.68570 -58.97964 -14.14981 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.67049 -10.13338 -7.86849 0.54066 -0.07655 0.18028 ------------------------------------------------------------------------------------- Total 4.43256 -3.47663 -1.77554 0.43672 0.14968 -1.37418 in kB 2.00289 -1.57094 -0.80229 0.19734 0.06763 -0.62093 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and 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0.52522 1.51940 0.64082 0.083485 -0.091105 -0.186257 0.71289 14.82118 1.25406 -0.021943 0.024528 0.037078 2.08278 1.69028 0.61249 -0.029417 -0.050386 -0.065070 1.44875 15.03532 -0.07081 0.019313 0.148007 -0.082614 7.47985 1.87422 4.49834 -0.022995 0.212758 -0.136511 7.68232 14.19216 3.81717 0.080704 -0.276625 0.018039 7.01325 2.72894 3.27803 0.069970 0.032943 0.017794 7.36823 13.04468 2.77528 0.061403 0.028932 0.101939 5.89758 -0.10136 6.82384 0.066631 0.008691 0.012238 4.38547 -0.30838 7.19440 0.181315 -0.013430 0.057762 ----------------------------------------------------------------------------------- total drift: 0.016853 0.014938 -0.044035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6825861768 eV energy without entropy= -676.6825861768 energy(sigma->0) = -676.68258618 d Force = 0.3722495E-01[-0.131E-02, 0.758E-01] d Energy = 0.3915755E-01-0.193E-02 d Force = 0.2970252E+02[ 0.302E+02, 0.292E+02] d Ewald = 0.2970384E+02-0.132E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2077660E-01 (-0.1553717E+01) number of electron 559.9999999 magnetization augmentation part 34.7253734 magnetization free energy = -0.667472890935E+03 energy without entropy= -0.667472890935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3354376E-01 (-0.3701423E-01) number of electron 559.9999999 magnetization augmentation part 34.7290015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.667506434696E+03 energy without entropy= -0.667506434696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1760910E-02 (-0.7896561E-03) number of electron 559.9999999 magnetization augmentation part 34.7258613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 1.0537 1.8290 free energy = -0.667504673787E+03 energy without entropy= -0.667504673787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5679054E-03 (-0.5459525E-03) number of electron 559.9999999 magnetization augmentation part 34.7244682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 2.1415 0.9663 0.9663 free energy = -0.667504105881E+03 energy without entropy= -0.667504105881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4578567E-04 (-0.1068466E-03) number of electron 559.9999999 magnetization augmentation part 34.7250046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.4142 1.0573 1.0573 0.8062 free energy = -0.667504151667E+03 energy without entropy= -0.667504151667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4733518E-04 (-0.2808699E-04) number of electron 559.9999999 magnetization augmentation part 34.7250046 magnetization free energy = -0.667504199002E+03 energy without entropy= -0.667504199002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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-59.47934 -14.38836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68118 -10.15859 -7.86579 0.54387 -0.06581 0.18062 ------------------------------------------------------------------------------------- Total 3.84853 -3.12033 -2.35370 0.13261 -0.03518 -1.24594 in kB 1.73899 -1.40995 -1.06354 0.05992 -0.01590 -0.56299 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.19711 8.27038 3.61494 -0.050090 -0.059337 0.083915 5.31584 7.88505 6.51213 0.041521 0.013235 -0.021305 5.77100 13.17968 5.73908 0.002839 -0.097745 0.055386 5.63896 2.99220 6.46186 0.007205 -0.099113 -0.026854 0.13480 -0.04566 6.26366 -0.015075 -0.017674 0.029903 3.71234 -0.18393 3.64301 0.032223 -0.017095 -0.007978 2.83994 4.99947 3.71246 -0.023356 -0.021287 0.112178 2.97165 11.16108 4.32211 0.011797 -0.033272 -0.061020 9.11837 12.11135 4.76801 0.058989 0.033291 -0.062894 8.90601 3.98072 5.03791 0.008982 -0.064833 0.030014 2.40489 12.88993 1.14099 -0.105403 0.061761 -0.126973 1.66976 2.94532 8.42885 -0.205852 -0.072133 -0.011330 0.73239 7.57478 0.82020 0.087386 -0.001543 -0.063077 2.25300 8.23146 8.13073 0.214019 0.059168 0.064797 6.20621 4.52496 1.45259 0.040896 0.151494 0.049024 5.93189 12.75627 9.32783 0.004293 0.553655 0.066566 8.68859 13.18965 7.80224 -0.270853 -0.013489 0.045924 8.63838 2.64692 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-0.156961 0.043294 -0.040726 1.50000 2.57131 4.75720 -0.016484 -0.007192 0.065397 1.73137 13.59166 4.82097 -0.128126 -0.048425 -0.081975 0.61387 2.15589 3.52830 0.013833 -0.065696 0.042116 0.82768 14.15475 3.66641 0.011497 -0.133245 0.040625 5.46627 6.83512 0.70144 0.116695 0.041109 -0.105542 5.21669 10.17986 0.72931 0.012234 -0.012390 0.040066 6.92762 6.61744 0.30921 -0.057332 -0.029207 -0.005675 6.68987 9.96657 0.42179 0.031238 -0.024312 0.014679 0.52242 1.51784 0.63313 -0.007307 -0.110652 -0.106426 0.71968 14.82974 1.25683 -0.047808 0.027324 0.069663 2.08057 1.67982 0.61316 -0.036025 -0.047676 -0.068343 1.44623 15.03920 -0.07266 -0.023159 0.068936 -0.025931 7.47655 1.87537 4.49496 -0.025430 0.061450 -0.076348 7.68687 14.19204 3.81618 0.033021 -0.005582 0.061639 7.01484 2.73382 3.27710 0.063199 0.017041 0.010301 7.36838 13.04886 2.77584 0.045747 0.039316 0.085048 5.90104 -0.10699 6.84013 -0.006696 0.018734 0.063871 4.38589 -0.31313 7.20170 0.028202 -0.054348 -0.018934 ----------------------------------------------------------------------------------- total drift: 0.030394 0.006716 -0.085031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7350424319 eV energy without entropy= -676.7350424319 energy(sigma->0) = -676.73504243 d Force = 0.5172294E-01[ 0.378E-01, 0.656E-01] d Energy = 0.5245626E-01-0.733E-03 d Force = 0.6286164E+01[ 0.642E+01, 0.615E+01] d Ewald = 0.6286059E+01 0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052456 1 .order -0.051723 -0.065617 -0.037829 (g-gl).g = 0.229E+00 g.g = 0.256E+00 gl.gl = 0.345E+00 g(Force) = 0.256E+00 g(Stress)= 0.000E+00 ortho =-0.382E-02 gamma = 0.66282 trial = 0.25903 opt step = 0.52588 (harmonic = 0.61165) maximal distance =0.03307420 next E = -676.755329 (d E = -0.07274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8135229E-02 (-0.1647349E+01) number of electron 559.9999988 magnetization augmentation part 34.7253168 magnetization free energy = -0.667496016438E+03 energy without entropy= -0.667496016438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3545201E-01 (-0.3917339E-01) number of electron 559.9999988 magnetization augmentation part 34.7292715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 0.9331 free energy = -0.667531468450E+03 energy without entropy= -0.667531468450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1933120E-02 (-0.8387549E-03) number of electron 559.9999988 magnetization augmentation part 34.7260352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 1.0528 1.8288 free energy = -0.667529535331E+03 energy without entropy= -0.667529535331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6609340E-03 (-0.5878924E-03) number of electron 559.9999988 magnetization augmentation part 34.7244903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.1357 0.9587 0.9587 free energy = -0.667528874397E+03 energy without entropy= -0.667528874397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1747611E-04 (-0.1115102E-03) number of electron 559.9999988 magnetization augmentation part 34.7251593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 2.4126 1.0497 1.0497 0.8068 free energy = -0.667528891873E+03 energy without entropy= -0.667528891873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2790242E-04 (-0.3000228E-04) number of electron 559.9999988 magnetization augmentation part 34.7251593 magnetization free energy = -0.667528919775E+03 energy without entropy= -0.667528919775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1653 2 -39.0480 3 -38.4036 4 -38.5297 5 -38.3990 6 -38.5503 7 -39.0257 8 -38.8800 9 -42.5869 10 -42.8288 11 -43.8048 12 -43.2814 13 -44.6253 14 -43.7787 15 -43.7238 16 -43.3986 17 -98.2187 18 -97.8753 19 -98.3842 20 -98.3107 21 -99.4187 22 -98.7657 23 -98.0675 24 -98.0780 25 -98.0370 26 -97.2718 27 -96.5928 28 -97.2272 29 -96.8780 30 -96.8270 31 -97.4708 32 -97.0549 33 -78.2011 34 -77.6172 35 -77.8285 36 -77.5623 37 -78.0681 38 -77.3111 39 -77.4658 40 -77.4865 41 -77.7797 42 -78.2116 43 -78.2180 44 -78.2742 45 -77.9528 46 -77.6829 47 -77.7088 48 -77.7214 49 -79.7316 50 -79.9239 51 -78.9467 52 -78.8419 53 -77.6852 54 -79.2175 55 -78.8939 56 -77.1437 57 -78.7360 58 -78.9844 59 -79.3924 60 -77.8371 61 -77.7927 62 -79.0468 63 -77.8683 64 -78.9792 65 -78.5468 66 -79.1569 67 -78.7151 68 -77.5016 69 -77.8177 70 -78.0204 71 -77.6168 72 -78.9181 73 -78.3822 74 -77.5899 75 -77.6632 76 -77.0680 77 -78.9449 78 -79.0009 79 -78.7377 80 -79.8743 81 -77.6565 82 -76.8902 83 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251656 Edisp (eV): -9.23117 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101699.02833100623.92460************ 482.19064 266.46251 358.68860 Hartree110853.97090109979.09912************ 307.15110 155.66960 271.78979 E(xc) -2506.11661 -2507.42636 -2505.41093 0.31871 1.33197 1.55146 Local ************************206737.79110 -787.47370 -357.14678 -617.76135 n-local -667.56450 -675.98246 -679.92923 4.40581 -3.15383 -0.85553 augment 155.08494 158.07137 161.16711 0.13631 -3.40645 -0.08466 Kinetic 10199.97824 10242.96946 10256.39549 -7.45011 -59.95683 -14.65741 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69215 -10.18408 -7.86241 0.54688 -0.05465 0.18072 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7600893421 eV energy without entropy= -676.7600893421 energy(sigma->0) = -676.76008934 d Force = 0.2433156E-01[ 0.969E-02, 0.390E-01] d Energy = 0.2504691E-01-0.715E-03 d Force = 0.6766624E+01[ 0.691E+01, 0.662E+01] d Ewald = 0.6766528E+01 0.958E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3321707E-01 (-0.1172835E+01) number of electron 559.9999974 magnetization augmentation part 34.7384330 magnetization free energy = -0.667562108940E+03 energy without entropy= -0.667562108940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2555218E-01 (-0.2845598E-01) number of electron 559.9999974 magnetization augmentation part 34.7375841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 0.9679 free energy = -0.667587661118E+03 energy without entropy= -0.667587661118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1437355E-02 (-0.6356391E-03) number of electron 559.9999974 magnetization augmentation part 34.7356139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 1.0845 1.6289 free energy = -0.667586223762E+03 energy without entropy= -0.667586223762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4728820E-03 (-0.3661517E-03) number of electron 559.9999974 magnetization augmentation part 34.7360848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 1.9721 0.9808 0.9808 free energy = -0.667585750880E+03 energy without entropy= -0.667585750880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7223600E-05 (-0.6830069E-04) number of electron 559.9999974 magnetization augmentation part 34.7360848 magnetization free energy = -0.667585743657E+03 energy without entropy= -0.667585743657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1621 2 -39.0406 3 -38.3944 4 -38.5283 5 -38.3919 6 -38.5459 7 -39.0208 8 -38.8766 9 -42.5889 10 -42.8250 11 -43.8235 12 -43.2786 13 -44.6379 14 -43.7687 15 -43.7078 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-0.010943 -0.044715 0.020003 0.51594 1.51312 0.61877 -0.037604 -0.124289 -0.062547 0.73083 14.84562 1.26335 -0.045600 -0.009313 0.040798 2.07592 1.66026 0.61327 0.042358 -0.031376 0.002445 1.44067 15.04608 -0.07554 -0.035324 0.076837 -0.028432 7.47014 1.87594 4.48866 -0.030847 -0.119384 -0.006705 7.69484 14.19619 3.81602 0.006232 0.110215 0.078991 7.01858 2.74263 3.27549 0.013457 -0.011806 -0.062859 7.36908 13.05716 2.77788 -0.023851 0.017911 -0.039579 5.90596 -0.11669 6.87130 -0.077647 0.034658 0.081251 4.38467 -0.32321 7.21335 -0.106869 -0.094149 -0.097317 ----------------------------------------------------------------------------------- total drift: 0.118630 0.078286 -0.180817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8171474536 eV energy without entropy= -676.8171474536 energy(sigma->0) = -676.81714745 d Force = 0.5690213E-01[ 0.432E-01, 0.706E-01] d Energy = 0.5705811E-01-0.156E-03 d Force =-0.1068581E+02[-0.106E+02,-0.108E+02] d Ewald =-0.1068588E+02 0.681E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.057058 1 .order -0.056902 -0.070628 -0.043177 (g-gl).g = 0.164E+00 g.g = 0.203E+00 gl.gl = 0.256E+00 g(Force) = 0.203E+00 g(Stress)= 0.000E+00 ortho = 0.363E-01 gamma = 0.64248 trial = 0.31240 opt step = 0.80377 (harmonic = 0.80377) maximal distance =0.03701684 next E = -676.850947 (d E = -0.09086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2548943E-01 (-0.2896662E+01) number of electron 559.9999968 magnetization augmentation part 34.7562047 magnetization free energy = -0.667560261450E+03 energy without entropy= -0.667560261450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6340735E-01 (-0.7069280E-01) number of electron 559.9999968 magnetization augmentation part 34.7561372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 0.9680 free energy = -0.667623668799E+03 energy without entropy= -0.667623668799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3760334E-02 (-0.1577964E-02) number of electron 559.9999968 magnetization augmentation part 34.7515964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 1.0758 1.6438 free energy = -0.667619908465E+03 energy without entropy= -0.667619908465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1264521E-02 (-0.9446219E-03) number of electron 559.9999968 magnetization augmentation part 34.7517471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 1.9584 0.9804 0.9804 free energy = -0.667618643944E+03 energy without entropy= -0.667618643944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5975038E-04 (-0.1757404E-03) number of electron 559.9999968 magnetization augmentation part 34.7518292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 2.2729 1.0585 1.0585 0.8249 free energy = -0.667618584194E+03 energy without entropy= -0.667618584194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1493701E-04 (-0.4220502E-04) number of electron 559.9999968 magnetization augmentation part 34.7518292 magnetization free energy = -0.667618599131E+03 energy without entropy= -0.667618599131E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1523 2 -39.0260 3 -38.3760 4 -38.5249 5 -38.3808 6 -38.5363 7 -39.0088 8 -38.8681 9 -42.5907 10 -42.8186 11 -43.8551 12 -43.2743 13 -44.6578 14 -43.7464 15 -43.6748 16 -43.4211 17 -98.2156 18 -97.8963 19 -98.3421 20 -98.2878 21 -99.3921 22 -98.7683 23 -98.0426 24 -98.0722 25 -98.0232 26 -97.2601 27 -96.5527 28 -97.2078 29 -96.8595 30 -96.8363 31 -97.4322 32 -97.0392 33 -78.1129 34 -77.5537 35 -77.7600 36 -77.6207 37 -78.1536 38 -77.3113 39 -77.4896 40 -77.5096 41 -77.7624 42 -78.2156 43 -78.1590 44 -78.2095 45 -77.8752 46 -77.6895 47 -77.7140 48 -77.7538 49 -79.6885 50 -79.9598 51 -78.9209 52 -78.8601 53 -77.7258 54 -79.1683 55 -78.7988 56 -77.1276 57 -78.7128 58 -79.0032 59 -79.3643 60 -77.7126 61 -77.8524 62 -78.9987 63 -77.7888 64 -79.0082 65 -78.6168 66 -79.0856 67 -78.7081 68 -77.5512 69 -77.7898 70 -78.0064 71 -77.6548 72 -78.9231 73 -78.4048 74 -77.5665 75 -77.5593 76 -77.0928 77 -79.0462 78 -78.9921 79 -78.7715 80 -79.8667 81 -77.6763 82 -76.9216 83 -79.2546 84 -78.5167 85 -78.6145 86 -78.6030 87 -42.5818 88 -43.6310 89 -42.4944 90 -44.0761 91 -42.1608 92 -42.2718 93 -42.5652 94 -42.3404 95 -41.5918 96 -42.5549 97 -41.4055 98 -42.7430 99 -42.0881 100 -41.0007 101 -42.0163 102 -41.1003 103 -42.4126 104 -42.8429 105 -41.8559 106 -42.0445 107 -43.1423 108 -42.2689 109 -41.0184 110 -41.1809 111 -41.4366 112 -43.0959 113 -42.3126 114 -41.9939 115 -42.3599 116 -42.0117 117 -43.6170 118 -41.3587 119 -43.2817 120 -41.6151 121 -40.8283 122 -42.2030 123 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0.00000 288 1.9209 0.00000 289 2.2096 0.00000 290 2.2852 0.00000 291 2.4684 0.00000 292 2.6537 0.00000 293 2.6651 0.00000 294 2.7234 0.00000 295 2.7923 0.00000 296 2.8107 0.00000 297 2.8716 0.00000 298 2.8971 0.00000 299 2.9864 0.00000 300 3.0509 0.00000 301 3.0659 0.00000 302 3.1566 0.00000 303 3.1926 0.00000 304 3.2646 0.00000 305 3.3071 0.00000 306 3.3392 0.00000 307 3.3961 0.00000 308 3.4265 0.00000 309 3.4605 0.00000 310 3.4730 0.00000 311 3.5018 0.00000 312 3.5648 0.00000 313 3.5715 0.00000 314 3.6022 0.00000 315 3.6461 0.00000 316 3.6778 0.00000 317 3.7042 0.00000 318 3.7275 0.00000 319 3.7594 0.00000 320 3.8025 0.00000 321 3.8311 0.00000 322 3.8727 0.00000 323 3.8969 0.00000 324 3.9234 0.00000 325 3.9589 0.00000 326 3.9954 0.00000 327 4.0334 0.00000 328 4.0646 0.00000 329 4.0786 0.00000 330 4.1108 0.00000 331 4.1153 0.00000 332 4.1305 0.00000 333 4.2064 0.00000 334 4.2572 0.00000 335 4.2786 0.00000 336 4.2832 0.00000 337 4.3011 0.00000 338 4.3337 0.00000 339 4.3459 0.00000 340 4.3858 0.00000 341 4.4255 0.00000 342 4.4398 0.00000 343 4.4671 0.00000 344 4.4916 0.00000 345 4.5237 0.00000 346 4.5492 0.00000 347 4.5680 0.00000 348 4.6002 0.00000 349 4.6143 0.00000 350 4.6244 0.00000 351 4.6585 0.00000 352 4.7004 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8962 2.00000 2 -31.7557 2.00000 3 -31.7230 2.00000 4 -31.6052 2.00000 5 -31.2621 2.00000 6 -31.2442 2.00000 7 -31.1397 2.00000 8 -31.1132 2.00000 9 -27.7833 2.00000 10 -27.1521 2.00000 11 -26.6910 2.00000 12 -26.6794 2.00000 13 -26.5931 2.00000 14 -26.5034 2.00000 15 -26.4298 2.00000 16 -26.3592 2.00000 17 -24.6626 2.00000 18 -24.6036 2.00000 19 -24.2754 2.00000 20 -23.8899 2.00000 21 -23.8463 2.00000 22 -23.8323 2.00000 23 -23.8303 2.00000 24 -23.7764 2.00000 25 -23.7138 2.00000 26 -23.6195 2.00000 27 -23.6176 2.00000 28 -23.5886 2.00000 29 -23.5105 2.00000 30 -23.4793 2.00000 31 -23.4392 2.00000 32 -23.3451 2.00000 33 -23.2439 2.00000 34 -23.2284 2.00000 35 -23.2000 2.00000 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6.11422 2.58464 1.88791 0.041238 -0.056049 0.008669 6.22391 13.19944 1.47946 0.029678 -0.028299 -0.084877 9.09406 5.54001 3.35651 0.018359 -0.040616 0.136464 9.49285 10.68744 3.34149 0.023739 -0.021588 -0.072339 4.23807 2.53266 3.49291 0.017930 0.052674 -0.032073 4.76862 13.00908 3.43967 -0.054759 0.029021 -0.431555 7.87869 0.44740 0.39862 0.107334 -0.060007 -0.031556 5.55917 -1.40049 9.76220 -0.124412 0.281949 0.497578 0.84850 2.92255 4.09742 0.008335 -0.052138 0.017821 1.15021 13.29207 4.06044 -0.029745 -0.310029 -0.187473 6.03511 6.21225 0.22932 -0.149501 -0.191480 0.081326 5.83206 9.48998 0.41317 0.110593 -0.025044 0.032505 1.29710 1.55403 0.03010 -0.245531 -0.223382 -0.116984 1.11530 14.32917 0.49991 0.034661 0.037732 0.235354 7.51865 2.79912 4.13395 0.072489 0.151313 0.113392 7.84055 13.24199 3.63454 0.190917 0.248527 0.254115 5.24072 -0.06471 7.62913 -0.005805 0.112886 0.048492 -0.20751 7.78137 8.47383 -0.154489 0.025874 0.037047 0.20868 8.36403 9.88716 -0.017917 0.015284 0.102829 2.98042 8.16507 1.29380 -0.064930 -0.020181 -0.149413 3.21925 7.52139 -0.17467 0.179479 -0.125035 -0.214061 6.85521 10.55446 4.99928 0.016446 -0.048399 0.003484 6.86199 5.50123 5.10912 -0.039597 0.066354 -0.079646 7.84792 10.28193 6.20382 -0.029702 0.042578 -0.043784 7.75529 6.00012 6.33538 0.012442 0.024793 0.010615 2.91188 14.29130 8.93081 -0.010903 0.045061 0.029656 2.78498 0.86499 9.59388 -0.032102 -0.089344 0.044286 1.51240 14.65114 9.40270 -0.193888 -0.036532 -0.082037 1.34778 1.15013 9.95093 -0.132403 0.087544 0.080510 7.83397 11.14822 9.35060 0.131293 0.163763 -0.114259 7.89098 5.24233 9.34906 0.083643 -0.076892 -0.059606 6.42169 10.40845 9.45435 -0.205181 -0.160237 -0.025501 6.43324 5.64240 9.63219 -0.071460 -0.079321 -0.087788 0.92869 10.06025 5.97561 -0.018854 0.208679 0.000930 0.58694 6.17630 5.75638 0.016719 -0.016393 0.096558 0.51758 11.23662 6.96475 0.018403 0.028560 0.001145 1.26193 5.06501 6.65894 0.103331 -0.012148 0.183218 2.74760 8.14590 3.58240 -0.004279 0.007733 -0.048596 4.16672 8.46971 3.01294 -0.058803 -0.076663 0.031071 7.21264 1.01036 0.83162 -0.120636 0.114484 0.090215 7.60108 -0.46089 0.61256 -0.027236 0.001556 -0.026393 5.46930 -0.81088 8.91280 0.099515 0.082401 -0.012221 5.23603 -0.89577 10.53060 -0.008489 -0.237339 -0.285895 1.49365 2.56437 4.76598 -0.012328 0.007458 0.045534 1.72860 13.59169 4.81927 0.126520 0.101897 0.234940 0.61621 2.14391 3.53285 0.021024 -0.015440 0.074773 0.84289 14.15826 3.66474 -0.073145 0.111027 -0.036482 5.47192 6.88189 0.66547 0.041723 0.095544 -0.033763 5.21567 10.17773 0.74565 -0.031039 0.056922 0.062695 6.92523 6.61916 0.30964 0.346276 0.147435 0.015244 6.68764 9.96650 0.41903 -0.085250 -0.082011 0.025853 0.51029 1.50823 0.60865 0.070100 -0.123121 -0.124886 0.73738 14.85674 1.26911 -0.003677 -0.066621 -0.053232 2.07217 1.64644 0.61236 0.177895 -0.006282 0.116964 1.43603 15.05060 -0.07705 0.016132 0.216417 -0.126908 7.46543 1.87499 4.48421 -0.031725 -0.149402 0.002249 7.70002 14.20290 3.81739 0.038873 -0.159851 0.031591 7.02187 2.74859 3.27444 -0.054248 -0.028518 -0.172036 7.36995 13.06345 2.78017 -0.108561 -0.031392 -0.215757 5.90811 -0.12284 6.89393 -0.067742 0.044293 0.031013 4.38206 -0.33135 7.21983 -0.059175 -0.082368 -0.088206 ----------------------------------------------------------------------------------- total drift: -0.039985 -0.011341 -0.058236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8500738472 eV energy without entropy= -676.8500738472 energy(sigma->0) = -676.85007385 d Force = 0.3265638E-01[-0.260E-02, 0.679E-01] d Energy = 0.3292639E-01-0.270E-03 d Force =-0.1645114E+02[-0.162E+02,-0.167E+02] d Ewald =-0.1645132E+02 0.181E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1920850E-01 (-0.7777184E+00) number of electron 559.9999984 magnetization augmentation part 34.7546039 magnetization free energy = -0.667637792691E+03 energy without entropy= -0.667637792691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1683770E-01 (-0.1838414E-01) number of electron 559.9999984 magnetization augmentation part 34.7536861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.667654630392E+03 energy without entropy= -0.667654630392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8377502E-03 (-0.3730650E-03) number of electron 559.9999984 magnetization augmentation part 34.7534271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 1.0683 1.6962 free energy = -0.667653792642E+03 energy without entropy= -0.667653792642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2903698E-03 (-0.2627082E-03) number of electron 559.9999984 magnetization augmentation part 34.7538992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.9596 0.9996 0.9034 free energy = -0.667653502272E+03 energy without entropy= -0.667653502272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1166562E-04 (-0.4960540E-04) number of electron 559.9999984 magnetization augmentation part 34.7538992 magnetization free energy = -0.667653513938E+03 energy without entropy= -0.667653513938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1444 2 -39.0094 3 -38.3713 4 -38.5231 5 -38.3803 6 -38.5304 7 -39.0002 8 -38.8626 9 -42.5956 10 -42.8096 11 -43.8550 12 -43.2716 13 -44.6648 14 -43.7344 15 -43.6656 16 -43.4177 17 -98.2178 18 -97.9058 19 -98.3306 20 -98.2814 21 -99.3843 22 -98.7614 23 -98.0356 24 -98.0691 25 -98.0057 26 -97.2512 27 -96.5538 28 -97.2017 29 -96.8555 30 -96.8359 31 -97.4220 32 -97.0297 33 -78.1055 34 -77.5521 35 -77.7687 36 -77.6152 37 -78.1316 38 -77.3290 39 -77.4961 40 -77.5206 41 -77.7541 42 -78.2077 43 -78.1478 44 -78.2084 45 -77.8871 46 -77.7048 47 -77.6969 48 -77.7358 49 -79.6743 50 -79.9740 51 -78.9131 52 -78.8571 53 -77.7372 54 -79.1513 55 -78.7614 56 -77.1188 57 -78.7151 58 -78.9982 59 -79.3420 60 -77.7128 61 -77.8459 62 -78.9962 63 -77.8049 64 -79.0056 65 -78.6038 66 -79.0819 67 -78.6913 68 -77.5283 69 -77.7718 70 -78.0066 71 -77.6470 72 -78.9067 73 -78.3994 74 -77.5589 75 -77.5817 76 -77.0977 77 -79.0655 78 -78.9864 79 -78.7731 80 -79.8634 81 -77.6822 82 -76.9242 83 -79.2504 84 -78.5101 85 -78.6168 86 -78.5966 87 -42.5658 88 -43.5957 89 -42.5423 90 -44.0786 91 -42.1483 92 -42.2609 93 -42.5605 94 -42.3357 95 -41.6064 96 -42.5346 97 -41.4079 98 -42.7187 99 -42.0533 100 -40.9869 101 -41.9732 102 -41.0877 103 -42.4187 104 -42.8396 105 -41.8606 106 -42.0362 107 -43.1284 108 -42.2712 109 -41.0051 110 -41.1806 111 -41.4495 112 -43.1629 113 -42.3051 114 -42.0004 115 -42.3508 116 -42.0023 117 -43.6115 118 -41.3614 119 -43.2735 120 -41.6257 121 -40.8392 122 -42.1987 123 -40.7796 124 -42.7928 125 -41.9312 126 -42.1506 127 -41.7481 128 -41.6975 129 -41.9671 130 -41.9967 E-fermi : -3.3803 XC(G=0): -4.2048 alpha+bet : -3.3226 Fermi energy: -3.3803450059 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8881 2.00000 2 -31.7397 2.00000 3 -31.7143 2.00000 4 -31.5997 2.00000 5 -31.2562 2.00000 6 -31.2422 2.00000 7 -31.1349 2.00000 8 -31.1128 2.00000 9 -27.7824 2.00000 10 -27.1565 2.00000 11 -26.6848 2.00000 12 -26.6706 2.00000 13 -26.5865 2.00000 14 -26.5046 2.00000 15 -26.4217 2.00000 16 -26.3683 2.00000 17 -24.6809 2.00000 18 -24.6012 2.00000 19 -24.2503 2.00000 20 -23.8683 2.00000 21 -23.8466 2.00000 22 -23.8252 2.00000 23 -23.8237 2.00000 24 -23.7696 2.00000 25 -23.7445 2.00000 26 -23.6125 2.00000 27 -23.6074 2.00000 28 -23.5817 2.00000 29 -23.5041 2.00000 30 -23.4387 2.00000 31 -23.4280 2.00000 32 -23.3460 2.00000 33 -23.2417 2.00000 34 -23.2275 2.00000 35 -23.1868 2.00000 36 -23.0910 2.00000 37 -23.0455 2.00000 38 -22.9192 2.00000 39 -22.8657 2.00000 40 -22.6376 2.00000 41 -22.5684 2.00000 42 -22.5578 2.00000 43 -22.5160 2.00000 44 -22.5132 2.00000 45 -22.4997 2.00000 46 -22.4668 2.00000 47 -22.4242 2.00000 48 -22.3976 2.00000 49 -22.3678 2.00000 50 -22.3496 2.00000 51 -22.3492 2.00000 52 -22.3175 2.00000 53 -22.2744 2.00000 54 -22.2449 2.00000 55 -22.2332 2.00000 56 -22.1051 2.00000 57 -22.0084 2.00000 58 -21.9736 2.00000 59 -21.9512 2.00000 60 -21.7907 2.00000 61 -21.7891 2.00000 62 -21.5628 2.00000 63 -17.6491 2.00000 64 -17.1179 2.00000 65 -16.9103 2.00000 66 -16.8676 2.00000 67 -16.8213 2.00000 68 -16.4871 2.00000 69 -16.4461 2.00000 70 -16.2034 2.00000 71 -15.4198 2.00000 72 -15.4010 2.00000 73 -15.3752 2.00000 74 -15.2944 2.00000 75 -15.2605 2.00000 76 -15.2228 2.00000 77 -15.2010 2.00000 78 -15.1967 2.00000 79 -15.1880 2.00000 80 -15.1872 2.00000 81 -15.1162 2.00000 82 -15.0739 2.00000 83 -14.7924 2.00000 84 -14.7761 2.00000 85 -14.7699 2.00000 86 -14.7682 2.00000 87 -14.7522 2.00000 88 -14.7207 2.00000 89 -14.7182 2.00000 90 -14.6743 2.00000 91 -14.6654 2.00000 92 -14.6410 2.00000 93 -14.6162 2.00000 94 -14.5796 2.00000 95 -13.4492 2.00000 96 -13.1963 2.00000 97 -12.7693 2.00000 98 -12.6740 2.00000 99 -12.5369 2.00000 100 -12.5084 2.00000 101 -12.2230 2.00000 102 -12.1287 2.00000 103 -12.1053 2.00000 104 -12.0205 2.00000 105 -11.9798 2.00000 106 -11.7784 2.00000 107 -11.6867 2.00000 108 -11.6181 2.00000 109 -11.4852 2.00000 110 -11.4410 2.00000 111 -11.3822 2.00000 112 -11.3498 2.00000 113 -11.2742 2.00000 114 -11.2701 2.00000 115 -11.2118 2.00000 116 -11.1376 2.00000 117 -11.1083 2.00000 118 -11.0149 2.00000 119 -10.9504 2.00000 120 -10.9244 2.00000 121 -10.8702 2.00000 122 -10.7213 2.00000 123 -10.6108 2.00000 124 -10.5715 2.00000 125 -10.3852 2.00000 126 -10.2532 2.00000 127 -10.1632 2.00000 128 -10.1085 2.00000 129 -10.0400 2.00000 130 -9.9877 2.00000 131 -9.9352 2.00000 132 -9.8223 2.00000 133 -9.7920 2.00000 134 -9.7753 2.00000 135 -9.7100 2.00000 136 -9.6751 2.00000 137 -9.6594 2.00000 138 -9.6358 2.00000 139 -9.6194 2.00000 140 -9.4607 2.00000 141 -9.4086 2.00000 142 -9.3738 2.00000 143 -9.3678 2.00000 144 -9.3536 2.00000 145 -9.3214 2.00000 146 -9.3076 2.00000 147 -9.2914 2.00000 148 -9.2545 2.00000 149 -9.1912 2.00000 150 -9.1451 2.00000 151 -9.0547 2.00000 152 -9.0224 2.00000 153 -9.0164 2.00000 154 -8.9681 2.00000 155 -8.8645 2.00000 156 -8.7054 2.00000 157 -8.6264 2.00000 158 -8.5955 2.00000 159 -8.5544 2.00000 160 -8.4261 2.00000 161 -8.3285 2.00000 162 -8.2304 2.00000 163 -8.1693 2.00000 164 -8.1315 2.00000 165 -8.0052 2.00000 166 -7.8231 2.00000 167 -7.5715 2.00000 168 -7.4550 2.00000 169 -7.3882 2.00000 170 -7.3391 2.00000 171 -7.2705 2.00000 172 -7.2486 2.00000 173 -7.2114 2.00000 174 -7.1856 2.00000 175 -7.1059 2.00000 176 -7.0587 2.00000 177 -7.0399 2.00000 178 -6.9347 2.00000 179 -6.9199 2.00000 180 -6.8751 2.00000 181 -6.8606 2.00000 182 -6.8414 2.00000 183 -6.8237 2.00000 184 -6.7753 2.00000 185 -6.7391 2.00000 186 -6.7254 2.00000 187 -6.6961 2.00000 188 -6.6870 2.00000 189 -6.6599 2.00000 190 -6.5975 2.00000 191 -6.5690 2.00000 192 -6.5277 2.00000 193 -6.4911 2.00000 194 -6.4656 2.00000 195 -6.3918 2.00000 196 -6.3719 2.00000 197 -6.3533 2.00000 198 -6.3417 2.00000 199 -6.3258 2.00000 200 -6.2971 2.00000 201 -6.2703 2.00000 202 -6.2607 2.00000 203 -6.1930 2.00000 204 -6.1798 2.00000 205 -6.1747 2.00000 206 -6.1599 2.00000 207 -6.1378 2.00000 208 -6.1119 2.00000 209 -6.0981 2.00000 210 -6.0198 2.00000 211 -6.0100 2.00000 212 -5.9922 2.00000 213 -5.9668 2.00000 214 -5.9557 2.00000 215 -5.9308 2.00000 216 -5.8928 2.00000 217 -5.8661 2.00000 218 -5.8182 2.00000 219 -5.7695 2.00000 220 -5.7383 2.00000 221 -5.7298 2.00000 222 -5.7112 2.00000 223 -5.6965 2.00000 224 -5.6844 2.00000 225 -5.6019 2.00000 226 -5.5760 2.00000 227 -5.5502 2.00000 228 -5.5234 2.00000 229 -5.4981 2.00000 230 -5.4883 2.00000 231 -5.4533 2.00000 232 -5.4234 2.00000 233 -5.3852 2.00000 234 -5.3542 2.00000 235 -5.2915 2.00000 236 -5.1770 2.00000 237 -5.1372 2.00000 238 -5.0696 2.00000 239 -5.0189 2.00000 240 -4.9965 2.00000 241 -4.9699 2.00000 242 -4.9279 2.00000 243 -4.9032 2.00000 244 -4.8670 2.00000 245 -4.8239 2.00000 246 -4.7711 2.00000 247 -4.7185 2.00000 248 -4.7088 2.00000 249 -4.6661 2.00000 250 -4.6482 2.00000 251 -4.6404 2.00000 252 -4.6260 2.00000 253 -4.6114 2.00000 254 -4.5892 2.00000 255 -4.5686 2.00000 256 -4.5320 2.00000 257 -4.5073 2.00000 258 -4.4671 2.00000 259 -4.4046 2.00000 260 -4.4004 2.00000 261 -4.3924 2.00000 262 -4.3291 2.00000 263 -4.2757 2.00000 264 -4.2601 2.00000 265 -4.2407 2.00000 266 -4.1990 2.00000 267 -4.1759 2.00000 268 -4.1687 2.00000 269 -4.1437 2.00000 270 -4.0981 2.00000 271 -4.0941 2.00000 272 -4.0495 2.00000 273 -4.0331 2.00000 274 -4.0228 2.00000 275 -3.9942 2.00000 276 -3.9773 2.00000 277 -3.9297 2.00000 278 -3.8298 2.00000 279 -3.7283 2.00000 280 -3.6919 2.00000 281 0.0845 0.00000 282 0.8441 0.00000 283 1.2046 0.00000 284 1.3156 0.00000 285 1.4652 0.00000 286 1.6353 0.00000 287 1.7662 0.00000 288 1.9238 0.00000 289 2.2124 0.00000 290 2.2817 0.00000 291 2.4715 0.00000 292 2.6458 0.00000 293 2.6699 0.00000 294 2.7299 0.00000 295 2.8008 0.00000 296 2.8129 0.00000 297 2.8788 0.00000 298 2.9014 0.00000 299 2.9918 0.00000 300 3.0549 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(eV/Angst) ----------------------------------------------------------------------------------- 8.18880 8.26365 3.62241 -0.039643 -0.041962 0.057807 5.32873 7.90377 6.52278 0.004978 0.004462 -0.012816 5.76648 13.15521 5.72091 0.032495 -0.088608 0.114812 5.64712 2.97805 6.46547 -0.005079 -0.084249 -0.018507 0.13990 -0.05204 6.26235 0.013164 -0.008844 0.049632 3.71997 -0.18305 3.65299 0.029502 -0.020927 -0.003823 2.83071 4.99355 3.72902 0.015818 -0.025367 0.086719 2.97073 11.15712 4.31213 -0.003891 -0.012134 -0.062638 9.12153 12.11550 4.76176 0.050366 0.037282 -0.011021 8.90721 3.96984 5.04151 0.016873 -0.034464 -0.034936 2.39870 12.89739 1.10960 0.021330 0.130384 -0.035404 1.65452 2.94425 8.41795 -0.085419 -0.019884 0.019732 0.74593 7.55734 0.81953 -0.075121 -0.005162 -0.015097 2.25274 8.23030 8.12081 0.021090 -0.026473 0.099484 6.18529 4.56211 1.45819 0.020921 0.020737 0.104887 5.93382 12.80555 9.33360 0.006453 -0.359517 0.105259 8.67614 13.19064 7.80661 0.303552 -0.147673 -0.181442 8.64503 2.64181 8.09957 -0.121609 -0.140971 -0.107078 4.04888 10.71640 8.15014 -0.036738 0.079587 0.148937 3.64716 5.35080 7.86450 -0.095796 -0.072528 0.156170 -0.48241 5.49131 1.88188 -0.218142 0.065185 -0.107035 0.09205 10.71047 1.85424 -0.236569 -0.006971 -0.115612 4.57228 2.57046 2.05112 -0.066012 0.406611 -0.014252 4.85659 13.03454 1.95422 -0.130970 0.151428 0.334122 2.05504 8.20520 5.69939 0.093464 -0.060638 -0.146399 8.37176 8.03220 6.70583 -0.025604 0.052229 0.024338 2.91559 14.32525 6.27476 0.017091 -0.017923 -0.041325 2.60841 1.96314 6.46107 0.036388 0.008167 -0.125473 6.74922 -0.04654 4.94685 0.023111 0.013934 0.051555 0.53202 -0.03938 3.02839 0.037895 0.029467 0.019908 5.85705 5.96436 3.43541 -0.009087 -0.009314 -0.117888 5.56003 9.57691 3.88511 -0.042212 0.035701 -0.012756 4.17690 11.97578 8.96783 0.090617 0.083867 0.053598 4.53986 4.57668 8.71744 -0.026566 0.085500 -0.063648 9.04758 11.79708 8.21659 -0.021117 0.125335 -0.043622 9.40218 3.85406 8.58363 0.033376 0.112909 0.021808 7.17534 13.33679 7.93938 -0.042202 0.010640 0.081261 7.28917 2.57241 8.60907 0.003247 0.024091 0.002732 9.35655 14.21387 8.58856 -0.041255 0.062346 0.050641 9.51585 1.48226 8.49567 -0.001528 0.025537 -0.032748 5.08945 9.75043 8.59223 0.119889 -0.243130 -0.131754 3.52441 6.77924 8.35664 0.129223 0.173681 -0.031075 2.69694 10.09957 8.43086 0.201681 0.124622 -0.030032 2.23448 4.78799 7.96818 0.022796 -0.029468 0.011409 8.98015 13.37768 6.34510 -0.208447 0.050668 0.150326 8.65306 2.66877 6.58163 -0.007437 -0.046571 0.045990 4.18619 11.04775 6.72661 0.000760 -0.254376 -0.089733 4.06255 5.36393 6.44498 -0.019683 0.088928 -0.060278 0.55582 7.91630 9.10209 0.022296 -0.042319 -0.145598 2.58846 8.03274 0.34293 -0.136978 0.062584 -0.007014 7.56400 10.97386 5.56574 -0.002208 -0.040261 -0.000400 7.46221 5.19487 5.83931 -0.082964 -0.095780 0.039904 2.45286 14.88093 9.56251 0.150532 0.051997 -0.002751 2.20609 1.61741 9.85976 0.130238 -0.027047 0.029768 6.97945 11.13145 9.85294 -0.068204 0.242893 0.223632 7.31509 6.02008 9.46679 0.013616 0.112454 -0.031350 0.78759 11.03407 6.02354 -0.005752 -0.223599 -0.019653 0.75142 5.21231 5.81427 -0.030364 0.001735 -0.175744 3.29272 8.03168 2.76632 -0.000100 -0.019284 0.063114 4.21184 3.93660 1.47262 0.076232 -0.134402 0.018534 4.16690 11.79795 1.39680 -0.083252 -0.116807 -0.098097 8.31069 4.37672 1.35877 -0.055147 -0.021899 -0.074290 8.62812 11.36953 1.13183 0.150666 -0.069490 0.081127 0.94574 5.55224 1.40700 -0.105584 0.054830 -0.057454 1.44229 11.30589 1.60060 -0.018076 0.018064 -0.065869 8.53443 6.79098 1.29302 0.130714 0.011438 0.048752 0.17766 9.25562 1.45462 0.124190 -0.017793 0.081015 3.99133 1.46340 1.30979 -0.075110 -0.047164 -0.016361 3.92387 14.14401 1.47131 -0.016728 0.074756 -0.027972 6.11391 2.58750 1.88874 0.076209 -0.047460 0.005840 6.22427 13.20147 1.47836 0.006813 -0.028217 -0.039962 9.09210 5.53845 3.35546 0.044451 -0.037344 0.143631 9.49302 10.68710 3.33980 0.014061 -0.007851 -0.042525 4.23861 2.53246 3.49365 0.016380 0.059554 -0.027840 4.76781 13.01013 3.43820 -0.045525 0.019838 -0.329180 7.88261 0.44659 0.40243 0.049099 -0.023334 -0.001008 5.55397 -1.39894 9.76735 -0.064838 0.224427 0.351826 0.84829 2.92086 4.09819 0.018596 -0.063517 0.028099 1.15246 13.29255 4.06014 -0.051623 -0.282282 -0.192166 6.03511 6.21527 0.23076 -0.132438 -0.153314 0.061007 5.83139 9.48991 0.41566 0.081777 -0.041694 0.020890 1.29722 1.54040 0.02772 -0.136420 -0.224966 -0.080745 1.11557 14.33353 0.50158 0.037352 0.032174 0.204648 7.51873 2.79966 4.13365 0.050252 0.086988 0.111268 7.84215 13.24391 3.63514 0.143021 0.242609 0.185853 5.23749 -0.06331 7.63549 -0.086656 0.096736 0.062898 -0.21362 7.78426 8.47615 -0.137137 0.027283 0.033246 0.20912 8.36023 9.89194 0.017318 -0.027479 0.026953 2.98097 8.16374 1.28918 0.011122 -0.010835 -0.037151 3.22050 7.52352 -0.18059 0.159261 -0.098855 -0.175619 6.85545 10.55222 4.99951 0.029375 -0.040546 0.011809 6.85986 5.49937 5.10904 -0.018552 0.058806 -0.063634 7.85000 10.28217 6.20328 -0.025664 0.029809 -0.031863 7.75450 5.99902 6.33460 0.012589 0.021492 0.006863 2.91260 14.29229 8.93193 -0.000999 0.038386 0.013918 2.78021 0.86179 9.59416 -0.036828 -0.096380 0.035967 1.51268 14.65561 9.40083 -0.158081 -0.024633 -0.077540 1.34355 1.15548 9.95375 -0.066070 0.112199 0.071399 7.83889 11.14893 9.35443 0.071348 0.139969 -0.113941 7.89330 5.24339 9.34365 0.077131 -0.066463 -0.056721 6.42186 10.40528 9.46006 -0.154693 -0.107692 -0.037151 6.43354 5.63766 9.62675 -0.062615 -0.074061 -0.089473 0.92920 10.05913 5.97292 -0.016519 0.177753 0.006195 0.58621 6.17434 5.76201 0.010738 0.000382 0.086297 0.51961 11.23568 6.96375 0.018090 0.018047 -0.002979 1.26227 5.06174 6.66049 0.092265 -0.007240 0.161583 2.74622 8.14455 3.57710 -0.007932 0.007342 -0.029692 4.16596 8.46729 3.01327 -0.012082 -0.059423 0.039179 7.21624 1.01567 0.83021 -0.074559 0.066569 0.060665 7.59405 -0.46004 0.61006 -0.024409 0.015715 -0.024994 5.46759 -0.80825 8.91858 0.087713 0.086685 -0.045108 5.22557 -0.89579 10.52920 -0.074111 -0.141598 -0.109700 1.49229 2.56299 4.76836 -0.011421 0.010551 0.037968 1.72840 13.59224 4.82027 0.137891 0.101927 0.239374 0.61687 2.14111 3.53446 0.020853 -0.012109 0.075195 0.84522 14.15961 3.66415 -0.063917 0.086179 -0.025101 5.47373 6.89206 0.65774 0.034720 0.094236 -0.023888 5.21545 10.17753 0.74942 -0.026564 0.057738 0.061289 6.92666 6.62024 0.30974 0.336687 0.134786 0.015575 6.68671 9.96579 0.41874 -0.064987 -0.068703 0.028016 0.50804 1.50490 0.60273 0.049122 -0.128274 -0.102627 0.74057 14.86169 1.27154 -0.005481 -0.060270 -0.052212 2.07168 1.63960 0.61279 0.112506 -0.012567 0.068266 1.43387 15.05446 -0.07875 -0.000364 0.200422 -0.098471 7.46287 1.87339 4.48205 -0.026154 -0.096875 -0.013728 7.70285 14.20499 3.81830 0.039434 -0.163224 0.031703 7.02308 2.75130 3.27263 -0.044471 -0.027745 -0.151330 7.36955 13.06630 2.77967 -0.080084 -0.019319 -0.164950 5.90866 -0.12552 6.90529 -0.051643 0.047242 0.003323 4.38033 -0.33597 7.22236 0.002697 -0.062623 -0.057472 ----------------------------------------------------------------------------------- total drift: -0.085297 0.017729 -0.020251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8846586821 eV energy without entropy= -676.8846586821 energy(sigma->0) = -676.88465868 d Force = 0.3432745E-01[ 0.291E-01, 0.395E-01] d Energy = 0.3458483E-01-0.257E-03 d Force =-0.6143012E+01[-0.607E+01,-0.622E+01] d Ewald =-0.6142993E+01-0.196E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034585 1 .order -0.034327 -0.039529 -0.029126 (g-gl).g = 0.313E+00 g.g = 0.261E+00 gl.gl = 0.203E+00 g(Force) = 0.261E+00 g(Stress)= 0.000E+00 ortho =-0.529E-02 gamma = 1.54574 trial = 0.15621 opt step = 0.59356 (harmonic = 0.59356) maximal distance =0.04314205 next E = -676.925176 (d E = -0.07510) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8380983E-01 (-0.6080625E+01) number of electron 560.0000004 magnetization augmentation part 34.7626964 magnetization free energy = -0.667569692439E+03 energy without entropy= -0.667569692439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1340588E+00 (-0.1465380E+00) number of electron 560.0000003 magnetization augmentation part 34.7641466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 0.9120 free energy = -0.667703751215E+03 energy without entropy= -0.667703751215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7093730E-02 (-0.2998838E-02) number of electron 560.0000003 magnetization augmentation part 34.7583826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 1.0726 1.6517 free energy = -0.667696657486E+03 energy without entropy= -0.667696657486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2567791E-02 (-0.2159319E-02) number of electron 560.0000003 magnetization augmentation part 34.7575223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 1.9062 0.9798 0.9270 free energy = -0.667694089695E+03 energy without entropy= -0.667694089695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7474834E-04 (-0.3872054E-03) number of electron 560.0000003 magnetization augmentation part 34.7578589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 2.2796 0.8422 1.0263 1.0263 free energy = -0.667694014947E+03 energy without entropy= -0.667694014947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4121929E-04 (-0.1206274E-03) number of electron 560.0000003 magnetization augmentation part 34.7573671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 2.4013 0.9812 0.9812 1.0025 1.0025 free energy = -0.667694056166E+03 energy without entropy= -0.667694056166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1484032E-04 (-0.8632938E-05) number of electron 560.0000003 magnetization augmentation part 34.7573671 magnetization free energy = -0.667694071006E+03 energy without entropy= -0.667694071006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1242 2 -38.9643 3 -38.3670 4 -38.5236 5 -38.3873 6 -38.5192 7 -38.9798 8 -38.8493 9 -42.6155 10 -42.7859 11 -43.8458 12 -43.2688 13 -44.6852 14 -43.7069 15 -43.6478 16 -43.4076 17 -98.2293 18 -97.9350 19 -98.3056 20 -98.2670 21 -99.3653 22 -98.7434 23 -98.0187 24 -98.0587 25 -97.9602 26 -97.2302 27 -96.5614 28 -97.1896 29 -96.8476 30 -96.8372 31 -97.3986 32 -97.0057 33 -78.0686 34 -77.5466 35 -77.7942 36 -77.5953 37 -78.0867 38 -77.3732 39 -77.5173 40 -77.5668 41 -77.7410 42 -78.1975 43 -78.1272 44 -78.1975 45 -77.9195 46 -77.7547 47 -77.6695 48 -77.7019 49 -79.6373 50 -80.0087 51 -78.8947 52 -78.8516 53 -77.7767 54 -79.1064 55 -78.6620 56 -77.0928 57 -78.7252 58 -78.9855 59 -79.2854 60 -77.7222 61 -77.8120 62 -78.9955 63 -77.8454 64 -78.9991 65 -78.5606 66 -79.0760 67 -78.6545 68 -77.4597 69 -77.7236 70 -78.0062 71 -77.6283 72 -78.8584 73 -78.3777 74 -77.5463 75 -77.6446 76 -77.1017 77 -79.1108 78 -78.9714 79 -78.7739 80 -79.8545 81 -77.6952 82 -76.9363 83 -79.2246 84 -78.4940 85 -78.6239 86 -78.5902 87 -42.5245 88 -43.4999 89 -42.6825 90 -44.0790 91 -42.1178 92 -42.2331 93 -42.5526 94 -42.3251 95 -41.6467 96 -42.4777 97 -41.4162 98 -42.6495 99 -41.9620 100 -40.9469 101 -41.8585 102 -41.0518 103 -42.4436 104 -42.8316 105 -41.8814 106 -42.0131 107 -43.0891 108 -42.2778 109 -40.9591 110 -41.1617 111 -41.4773 112 -43.3411 113 -42.2869 114 -42.0200 115 -42.3267 116 -41.9777 117 -43.5927 118 -41.3655 119 -43.2559 120 -41.6546 121 -40.8588 122 -42.1800 123 -40.7130 124 -42.7264 125 -41.8741 126 -42.1578 127 -41.7152 128 -41.6498 129 -41.9869 130 -41.9181 E-fermi : -3.3727 XC(G=0): -4.2090 alpha+bet : -3.3226 Fermi energy: -3.3727381861 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8674 2.00000 2 -31.6961 2.00000 3 -31.6937 2.00000 4 -31.5866 2.00000 5 -31.2449 2.00000 6 -31.2424 2.00000 7 -31.1303 2.00000 8 -31.1202 2.00000 9 -27.7829 2.00000 10 -27.1681 2.00000 11 -26.6737 2.00000 12 -26.6503 2.00000 13 -26.5760 2.00000 14 -26.5079 2.00000 15 -26.4046 2.00000 16 -26.3965 2.00000 17 -24.7322 2.00000 18 -24.5920 2.00000 19 -24.1821 2.00000 20 -23.8557 2.00000 21 -23.8334 2.00000 22 -23.8081 2.00000 23 -23.8051 2.00000 24 -23.7884 2.00000 25 -23.7522 2.00000 26 -23.5994 2.00000 27 -23.5786 2.00000 28 -23.5650 2.00000 29 -23.4848 2.00000 30 -23.4324 2.00000 31 -23.3530 2.00000 32 -23.2972 2.00000 33 -23.2397 2.00000 34 -23.2135 2.00000 35 -23.1503 2.00000 36 -23.0503 2.00000 37 -23.0412 2.00000 38 -22.9467 2.00000 39 -22.8973 2.00000 40 -22.6018 2.00000 41 -22.5604 2.00000 42 -22.5160 2.00000 43 -22.4975 2.00000 44 -22.4853 2.00000 45 -22.4595 2.00000 46 -22.4413 2.00000 47 -22.4330 2.00000 48 -22.3894 2.00000 49 -22.3764 2.00000 50 -22.3717 2.00000 51 -22.3589 2.00000 52 -22.3388 2.00000 53 -22.3078 2.00000 54 -22.3010 2.00000 55 -22.2029 2.00000 56 -22.1499 2.00000 57 -21.9952 2.00000 58 -21.9616 2.00000 59 -21.9583 2.00000 60 -21.7665 2.00000 61 -21.7564 2.00000 62 -21.5489 2.00000 63 -17.5981 2.00000 64 -17.0977 2.00000 65 -16.8932 2.00000 66 -16.8541 2.00000 67 -16.8000 2.00000 68 -16.4821 2.00000 69 -16.4458 2.00000 70 -16.2101 2.00000 71 -15.3990 2.00000 72 -15.3793 2.00000 73 -15.3533 2.00000 74 -15.2534 2.00000 75 -15.2396 2.00000 76 -15.1832 2.00000 77 -15.1801 2.00000 78 -15.1769 2.00000 79 -15.1690 2.00000 80 -15.1532 2.00000 81 -15.0988 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-0.038223 -0.079006 1.42782 15.06525 -0.08351 -0.046051 0.158049 -0.018108 7.45571 1.86893 4.47599 -0.009862 0.051881 -0.057410 7.71079 14.21085 3.82084 0.040975 -0.173250 0.032278 7.02647 2.75889 3.26756 -0.018488 -0.026195 -0.091960 7.36845 13.07429 2.77827 -0.004246 0.012723 -0.031224 5.91019 -0.13304 6.93707 -0.015981 0.055441 -0.063445 4.37549 -0.34891 7.22942 0.179605 0.000337 0.035550 ----------------------------------------------------------------------------------- total drift: -0.104800 0.098750 0.012711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9238684677 eV energy without entropy= -676.9238684677 energy(sigma->0) = -676.92386847 d Force = 0.3905468E-01[-0.344E-02, 0.815E-01] d Energy = 0.3920979E-01-0.155E-03 d Force =-0.1642785E+02[-0.159E+02,-0.170E+02] d Ewald =-0.1642711E+02-0.732E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2292310E-01 (-0.1106289E+01) number of electron 559.9999998 magnetization augmentation part 34.7511719 magnetization free energy = -0.667716979264E+03 energy without entropy= -0.667716979264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2382149E-01 (-0.2647720E-01) number of electron 559.9999998 magnetization augmentation part 34.7526464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 0.9244 free energy = -0.667740800757E+03 energy without entropy= -0.667740800757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1427837E-02 (-0.5719293E-03) number of electron 559.9999998 magnetization augmentation part 34.7517935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 1.0514 1.7564 free energy = -0.667739372920E+03 energy without entropy= -0.667739372920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5013863E-03 (-0.4155556E-03) number of electron 559.9999998 magnetization augmentation part 34.7511222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.0453 0.9522 0.9522 free energy = -0.667738871534E+03 energy without entropy= -0.667738871534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1296726E-04 (-0.7621493E-04) number of electron 559.9999998 magnetization augmentation part 34.7511222 magnetization free energy = -0.667738884501E+03 energy without entropy= -0.667738884501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1242 2 -38.9380 3 -38.3673 4 -38.5181 5 -38.3871 6 -38.5179 7 -38.9711 8 -38.8429 9 -42.6253 10 -42.7783 11 -43.8498 12 -43.2771 13 -44.6862 14 -43.7125 15 -43.6263 16 -43.4027 17 -98.2237 18 -97.9442 19 -98.3084 20 -98.2657 21 -99.3664 22 -98.7393 23 -98.0103 24 -98.0589 25 -97.9438 26 -97.2276 27 -96.5724 28 -97.1835 29 -96.8378 30 -96.8334 31 -97.3904 32 -97.0001 33 -78.0888 34 -77.5425 35 -77.8034 36 -77.6079 37 -78.0729 38 -77.3717 39 -77.4945 40 -77.5821 41 -77.7014 42 -78.1815 43 -78.1557 44 -78.2193 45 -77.9385 46 -77.7655 47 -77.6613 48 -77.6897 49 -79.6366 50 -79.9891 51 -78.8952 52 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----------------------------------------------------------------------------------------------- 0.677E+02 -.284E+01 -.396E+02 -.696E-12 0.338E-12 -.343E-11 -.677E+02 0.291E+01 0.398E+02 -.269E-01 -.335E-02 -.147E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18154 8.25711 3.63026 -0.021312 -0.023097 0.045555 5.33734 7.91598 6.52899 -0.027522 -0.011329 -0.017723 5.76493 13.13513 5.71468 0.052253 -0.081054 0.149501 5.65240 2.96468 6.46678 -0.024406 -0.064974 -0.017715 0.14361 -0.05662 6.26383 0.028575 0.002319 0.048120 3.72635 -0.18338 3.65906 0.032828 0.003454 -0.014408 2.82521 4.98864 3.74417 0.029971 -0.005396 0.079662 2.96999 11.15373 4.30260 -0.013304 -0.014684 -0.075181 9.12620 12.12017 4.75649 0.042226 -0.006251 0.002776 8.90873 3.96082 5.04256 0.018107 0.021174 -0.088419 2.39464 12.90789 1.08690 0.081826 0.062617 0.048538 1.63933 2.94191 8.41191 0.029159 0.010919 0.029724 0.75268 7.54601 0.81784 -0.122089 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0.014105 0.073000 4.16440 8.45782 3.01528 0.079223 -0.031783 0.048817 7.23086 1.03531 0.82450 0.027579 -0.058253 -0.000026 7.56682 -0.45569 0.60005 -0.005032 0.081674 -0.023659 5.46166 -0.79695 8.93944 0.037706 0.076245 -0.115077 5.18182 -0.89425 10.52839 -0.244080 0.071252 0.307228 1.48694 2.55790 4.77775 0.015808 0.006136 0.032711 1.72963 13.59558 4.82712 0.045516 0.020866 0.067395 0.61965 2.13022 3.54157 0.012971 -0.023980 0.061913 0.85376 14.16508 3.66194 -0.028552 -0.038638 0.019506 5.48110 6.93226 0.62770 0.036171 0.055830 -0.008390 5.21440 10.17747 0.76470 0.027278 0.011889 0.030898 6.93584 6.62560 0.31035 0.088301 -0.006282 0.007074 6.68297 9.96266 0.41801 0.018765 -0.015551 0.035177 0.49955 1.49036 0.57908 0.034246 -0.142314 -0.073143 0.75279 14.88037 1.28032 -0.034301 -0.006144 -0.006641 2.06887 1.61268 0.61354 -0.072429 -0.038085 -0.076900 1.42497 15.07123 -0.08555 -0.078009 0.106984 0.046067 7.45286 1.86783 4.47300 -0.006031 0.034526 -0.042639 7.71431 14.21105 3.82219 0.013866 0.005473 0.059626 7.02754 2.76148 3.26454 0.012406 -0.026180 -0.021469 7.36798 13.07749 2.77737 0.046598 0.040171 0.063143 5.91059 -0.13526 6.94847 -0.075994 0.071119 -0.012385 4.37575 -0.35385 7.23253 0.090695 -0.019955 0.004619 ----------------------------------------------------------------------------------- total drift: -0.095770 0.073839 0.057781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9680163211 eV energy without entropy= -676.9680163211 energy(sigma->0) = -676.96801632 d Force = 0.4405633E-01[ 0.341E-01, 0.540E-01] d Energy = 0.4414785E-01-0.915E-04 d Force = 0.5406341E+01[ 0.548E+01, 0.533E+01] d Ewald = 0.5406386E+01-0.449E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044148 1 .order -0.044056 -0.054035 -0.034077 (g-gl).g = 0.179E+00 g.g = 0.227E+00 gl.gl = 0.261E+00 g(Force) = 0.227E+00 g(Stress)= 0.000E+00 ortho =-0.786E-02 gamma = 0.68557 trial = 0.24368 opt step = 0.65974 (harmonic = 0.65974) maximal distance =0.03173621 next E = -676.997017 (d E = -0.07315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3397624E-01 (-0.3216161E+01) number of electron 560.0000013 magnetization augmentation part 34.7397008 magnetization free energy = -0.667704895293E+03 energy without entropy= -0.667704895293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7001715E-01 (-0.7803706E-01) number of electron 560.0000013 magnetization augmentation part 34.7442454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 0.9294 free energy = -0.667774912444E+03 energy without entropy= -0.667774912444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4312477E-02 (-0.1676705E-02) number of electron 560.0000013 magnetization augmentation part 34.7410629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 1.0447 1.7560 free energy = -0.667770599967E+03 energy without entropy= -0.667770599967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1485138E-02 (-0.1243079E-02) number of electron 560.0000013 magnetization augmentation part 34.7389889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.0320 0.9588 0.9588 free energy = -0.667769114829E+03 energy without entropy= -0.667769114829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4534751E-04 (-0.2245337E-03) number of electron 560.0000013 magnetization augmentation part 34.7398446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 2.3131 1.0214 1.0214 0.8354 free energy = -0.667769069481E+03 energy without entropy= -0.667769069481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2875497E-04 (-0.6540746E-04) number of electron 560.0000013 magnetization augmentation part 34.7398446 magnetization free energy = -0.667769098236E+03 energy without entropy= -0.667769098236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1313 2 -38.8990 3 -38.3713 4 -38.5086 5 -38.3862 6 -38.5201 7 -38.9615 8 -38.8369 9 -42.6448 10 -42.7673 11 -43.8599 12 -43.2947 13 -44.6870 14 -43.7335 15 -43.5900 16 -43.3973 17 -98.2177 18 -97.9599 19 -98.3193 20 -98.2679 21 -99.3684 22 -98.7311 23 -97.9993 24 -98.0610 25 -97.9238 26 -97.2299 27 -96.5918 28 -97.1750 29 -96.8199 30 -96.8287 31 -97.3814 32 -96.9950 33 -78.1239 34 -77.5361 35 -77.8186 36 -77.6252 37 -78.0489 38 -77.3686 39 -77.4589 40 -77.6122 41 -77.6550 42 -78.1701 43 -78.1997 44 -78.2545 45 -77.9682 46 -77.7857 47 -77.6594 48 -77.6793 49 -79.6400 50 -79.9543 51 -78.8997 52 -78.8509 53 -77.8083 54 -79.0624 55 -78.5969 56 -77.0661 57 -78.7667 58 -78.9808 59 -79.2855 60 -77.7643 61 -77.7666 62 -78.9601 63 -77.7456 64 -78.9740 65 -78.5411 66 -79.1480 67 -78.7054 68 -77.4910 69 -77.7816 70 -77.9073 71 -77.6159 72 -78.8533 73 -78.3763 74 -77.5047 75 -77.6584 76 -77.1044 77 -79.0611 78 -78.9563 79 -78.7337 80 -79.8120 81 -77.6914 82 -76.9764 83 -79.2050 84 -78.4463 85 -78.6195 86 -78.5867 87 -42.4928 88 -43.5696 89 -42.5042 90 -44.0055 91 -42.1526 92 -42.2441 93 -42.5526 94 -42.2914 95 -41.6723 96 -42.3948 97 -41.3713 98 -42.6725 99 -41.8403 100 -40.8684 101 -41.6761 102 -40.9742 103 -42.5692 104 -42.8028 105 -41.9240 106 -41.9541 107 -43.1281 108 -42.2246 109 -40.9800 110 -41.1697 111 -41.4099 112 -43.2275 113 -42.2960 114 -41.8015 115 -42.3220 116 -41.8924 117 -43.5328 118 -41.3027 119 -43.0659 120 -41.6598 121 -40.8684 122 -42.2151 123 -40.7489 124 -42.6248 125 -41.8552 126 -42.2946 127 -41.5747 128 -41.5528 129 -41.9127 130 -41.9765 E-fermi : -3.3769 XC(G=0): -4.2113 alpha+bet : -3.3226 Fermi energy: -3.3768614809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.1650 2.00000 151 -9.0596 2.00000 152 -9.0319 2.00000 153 -8.9981 2.00000 154 -8.9450 2.00000 155 -8.8533 2.00000 156 -8.6487 2.00000 157 -8.5986 2.00000 158 -8.5811 2.00000 159 -8.5410 2.00000 160 -8.4124 2.00000 161 -8.3190 2.00000 162 -8.2138 2.00000 163 -8.1468 2.00000 164 -8.0996 2.00000 165 -7.8502 2.00000 166 -7.8121 2.00000 167 -7.5414 2.00000 168 -7.4444 2.00000 169 -7.3638 2.00000 170 -7.3071 2.00000 171 -7.2413 2.00000 172 -7.2201 2.00000 173 -7.1786 2.00000 174 -7.1603 2.00000 175 -7.1065 2.00000 176 -7.0393 2.00000 177 -7.0201 2.00000 178 -6.9161 2.00000 179 -6.9021 2.00000 180 -6.8848 2.00000 181 -6.8410 2.00000 182 -6.8246 2.00000 183 -6.8049 2.00000 184 -6.7599 2.00000 185 -6.7228 2.00000 186 -6.7081 2.00000 187 -6.6877 2.00000 188 -6.6700 2.00000 189 -6.6609 2.00000 190 -6.5885 2.00000 191 -6.5657 2.00000 192 -6.5160 2.00000 193 -6.4835 2.00000 194 -6.4522 2.00000 195 -6.3754 2.00000 196 -6.3541 2.00000 197 -6.3424 2.00000 198 -6.3162 2.00000 199 -6.2992 2.00000 200 -6.2795 2.00000 201 -6.2507 2.00000 202 -6.2380 2.00000 203 -6.1803 2.00000 204 -6.1579 2.00000 205 -6.1466 2.00000 206 -6.1413 2.00000 207 -6.1180 2.00000 208 -6.0973 2.00000 209 -6.0721 2.00000 210 -6.0111 2.00000 211 -6.0054 2.00000 212 -5.9808 2.00000 213 -5.9589 2.00000 214 -5.9479 2.00000 215 -5.9230 2.00000 216 -5.8984 2.00000 217 -5.8713 2.00000 218 -5.7862 2.00000 219 -5.7603 2.00000 220 -5.7445 2.00000 221 -5.7242 2.00000 222 -5.6900 2.00000 223 -5.6579 2.00000 224 -5.5913 2.00000 225 -5.5837 2.00000 226 -5.5631 2.00000 227 -5.5313 2.00000 228 -5.5048 2.00000 229 -5.4940 2.00000 230 -5.4706 2.00000 231 -5.4278 2.00000 232 -5.4086 2.00000 233 -5.3519 2.00000 234 -5.3202 2.00000 235 -5.2506 2.00000 236 -5.1446 2.00000 237 -5.1164 2.00000 238 -5.0452 2.00000 239 -4.9928 2.00000 240 -4.9780 2.00000 241 -4.9529 2.00000 242 -4.9036 2.00000 243 -4.8815 2.00000 244 -4.8380 2.00000 245 -4.8042 2.00000 246 -4.7603 2.00000 247 -4.7254 2.00000 248 -4.6799 2.00000 249 -4.6462 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0.00000 301 3.0851 0.00000 302 3.1769 0.00000 303 3.2226 0.00000 304 3.2720 0.00000 305 3.3383 0.00000 306 3.3745 0.00000 307 3.4180 0.00000 308 3.4401 0.00000 309 3.4769 0.00000 310 3.4800 0.00000 311 3.5310 0.00000 312 3.5705 0.00000 313 3.6037 0.00000 314 3.6099 0.00000 315 3.6635 0.00000 316 3.7009 0.00000 317 3.7253 0.00000 318 3.7475 0.00000 319 3.7880 0.00000 320 3.8143 0.00000 321 3.8351 0.00000 322 3.8823 0.00000 323 3.9026 0.00000 324 3.9202 0.00000 325 3.9708 0.00000 326 4.0184 0.00000 327 4.0590 0.00000 328 4.0734 0.00000 329 4.1004 0.00000 330 4.1209 0.00000 331 4.1339 0.00000 332 4.1485 0.00000 333 4.2079 0.00000 334 4.2539 0.00000 335 4.2832 0.00000 336 4.2903 0.00000 337 4.3000 0.00000 338 4.3395 0.00000 339 4.3613 0.00000 340 4.4060 0.00000 341 4.4448 0.00000 342 4.4595 0.00000 343 4.4768 0.00000 344 4.4930 0.00000 345 4.5360 0.00000 346 4.5561 0.00000 347 4.5881 0.00000 348 4.6071 0.00000 349 4.6247 0.00000 350 4.6438 0.00000 351 4.6853 0.00000 352 4.7017 0.00000 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-22.3825 2.00000 49 -22.3796 2.00000 50 -22.3637 2.00000 51 -22.3282 2.00000 52 -22.3155 2.00000 53 -22.2843 2.00000 54 -22.2186 2.00000 55 -22.1906 2.00000 56 -22.1830 2.00000 57 -22.0035 2.00000 58 -21.9621 2.00000 59 -21.9602 2.00000 60 -21.7745 2.00000 61 -21.6966 2.00000 62 -21.5782 2.00000 63 -17.5581 2.00000 64 -17.0865 2.00000 65 -16.8883 2.00000 66 -16.8376 2.00000 67 -16.7906 2.00000 68 -16.4861 2.00000 69 -16.4060 2.00000 70 -16.2378 2.00000 71 -15.4074 2.00000 72 -15.3840 2.00000 73 -15.3571 2.00000 74 -15.2204 2.00000 75 -15.1957 2.00000 76 -15.1679 2.00000 77 -15.1617 2.00000 78 -15.1515 2.00000 79 -15.1296 2.00000 80 -15.1020 2.00000 81 -15.0797 2.00000 82 -15.0369 2.00000 83 -14.7856 2.00000 84 -14.7665 2.00000 85 -14.7558 2.00000 86 -14.7518 2.00000 87 -14.7438 2.00000 88 -14.7178 2.00000 89 -14.7068 2.00000 90 -14.6774 2.00000 91 -14.6534 2.00000 92 -14.6432 2.00000 93 -14.6242 2.00000 94 -14.5829 2.00000 95 -13.4293 2.00000 96 -13.1746 2.00000 97 -12.7371 2.00000 98 -12.6610 2.00000 99 -12.5281 2.00000 100 -12.5091 2.00000 101 -12.1760 2.00000 102 -12.0816 2.00000 103 -12.0586 2.00000 104 -12.0126 2.00000 105 -11.9762 2.00000 106 -11.7430 2.00000 107 -11.6590 2.00000 108 -11.5657 2.00000 109 -11.4799 2.00000 110 -11.3997 2.00000 111 -11.3550 2.00000 112 -11.3213 2.00000 113 -11.2467 2.00000 114 -11.2284 2.00000 115 -11.1572 2.00000 116 -11.1230 2.00000 117 -11.0230 2.00000 118 -10.9626 2.00000 119 -10.9530 2.00000 120 -10.8548 2.00000 121 -10.7805 2.00000 122 -10.6924 2.00000 123 -10.5971 2.00000 124 -10.5568 2.00000 125 -10.3756 2.00000 126 -10.2276 2.00000 127 -10.2107 2.00000 128 -10.1128 2.00000 129 -10.0232 2.00000 130 -10.0069 2.00000 131 -9.8871 2.00000 132 -9.8241 2.00000 133 -9.7786 2.00000 134 -9.7358 2.00000 135 -9.6948 2.00000 136 -9.6739 2.00000 137 -9.6337 2.00000 138 -9.6320 2.00000 139 -9.5421 2.00000 140 -9.5118 2.00000 141 -9.4180 2.00000 142 -9.4022 2.00000 143 -9.3725 2.00000 144 -9.3689 2.00000 145 -9.3183 2.00000 146 -9.2975 2.00000 147 -9.2585 2.00000 148 -9.2427 2.00000 149 -9.2035 2.00000 150 -9.1688 2.00000 151 -9.0547 2.00000 152 -9.0500 2.00000 153 -8.9744 2.00000 154 -8.9181 2.00000 155 -8.8191 2.00000 156 -8.6756 2.00000 157 -8.6288 2.00000 158 -8.6026 2.00000 159 -8.5338 2.00000 160 -8.4069 2.00000 161 -8.2783 2.00000 162 -8.2571 2.00000 163 -8.1471 2.00000 164 -8.0818 2.00000 165 -7.8613 2.00000 166 -7.7986 2.00000 167 -7.5246 2.00000 168 -7.4436 2.00000 169 -7.3705 2.00000 170 -7.2977 2.00000 171 -7.2261 2.00000 172 -7.2083 2.00000 173 -7.1811 2.00000 174 -7.1186 2.00000 175 -7.1066 2.00000 176 -7.0662 2.00000 177 -7.0032 2.00000 178 -6.9124 2.00000 179 -6.8955 2.00000 180 -6.8852 2.00000 181 -6.8749 2.00000 182 -6.8310 2.00000 183 -6.8212 2.00000 184 -6.7439 2.00000 185 -6.7096 2.00000 186 -6.7047 2.00000 187 -6.6966 2.00000 188 -6.6383 2.00000 189 -6.6279 2.00000 190 -6.6140 2.00000 191 -6.5413 2.00000 192 -6.5024 2.00000 193 -6.4629 2.00000 194 -6.4238 2.00000 195 -6.3984 2.00000 196 -6.3769 2.00000 197 -6.3361 2.00000 198 -6.3210 2.00000 199 -6.3030 2.00000 200 -6.2893 2.00000 201 -6.2471 2.00000 202 -6.2371 2.00000 203 -6.2278 2.00000 204 -6.2093 2.00000 205 -6.1432 2.00000 206 -6.1222 2.00000 207 -6.1039 2.00000 208 -6.0848 2.00000 209 -6.0340 2.00000 210 -6.0217 2.00000 211 -6.0063 2.00000 212 -5.9444 2.00000 213 -5.9355 2.00000 214 -5.9288 2.00000 215 -5.9092 2.00000 216 -5.9018 2.00000 217 -5.8843 2.00000 218 -5.8731 2.00000 219 -5.8117 2.00000 220 -5.7391 2.00000 221 -5.7216 2.00000 222 -5.6788 2.00000 223 -5.6433 2.00000 224 -5.6199 2.00000 225 -5.5848 2.00000 226 -5.5474 2.00000 227 -5.5369 2.00000 228 -5.5107 2.00000 229 -5.5053 2.00000 230 -5.4668 2.00000 231 -5.4545 2.00000 232 -5.4030 2.00000 233 -5.3496 2.00000 234 -5.3350 2.00000 235 -5.2513 2.00000 236 -5.1388 2.00000 237 -5.1175 2.00000 238 -5.0440 2.00000 239 -5.0091 2.00000 240 -4.9771 2.00000 241 -4.9620 2.00000 242 -4.9043 2.00000 243 -4.8838 2.00000 244 -4.8501 2.00000 245 -4.7970 2.00000 246 -4.7488 2.00000 247 -4.7223 2.00000 248 -4.7005 2.00000 249 -4.6567 2.00000 250 -4.6442 2.00000 251 -4.6301 2.00000 252 -4.6272 2.00000 253 -4.5926 2.00000 254 -4.5650 2.00000 255 -4.5407 2.00000 256 -4.5235 2.00000 257 -4.4848 2.00000 258 -4.4469 2.00000 259 -4.4212 2.00000 260 -4.3794 2.00000 261 -4.3516 2.00000 262 -4.3233 2.00000 263 -4.3003 2.00000 264 -4.2559 2.00000 265 -4.2273 2.00000 266 -4.2203 2.00000 267 -4.1751 2.00000 268 -4.1442 2.00000 269 -4.1254 2.00000 270 -4.1041 2.00000 271 -4.0729 2.00000 272 -4.0442 2.00000 273 -4.0414 2.00000 274 -4.0381 2.00000 275 -4.0065 2.00000 276 -3.9870 2.00000 277 -3.9443 2.00000 278 -3.7889 2.00000 279 -3.7573 2.00000 280 -3.7089 2.00000 281 0.3273 0.00000 282 0.9202 0.00000 283 1.2101 0.00000 284 1.2970 0.00000 285 1.3258 0.00000 286 1.6343 0.00000 287 1.9036 0.00000 288 2.0869 0.00000 289 2.2567 0.00000 290 2.2581 0.00000 291 2.3944 0.00000 292 2.4494 0.00000 293 2.5792 0.00000 294 2.6203 0.00000 295 2.6620 0.00000 296 2.7818 0.00000 297 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0.00000 350 4.6580 0.00000 351 4.6766 0.00000 352 4.6937 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.610 -0.664 0.001 -0.000 -0.002 0.001 -0.000 -0.002 -0.664 -1.621 0.001 -0.000 -0.003 0.001 -0.000 -0.003 0.001 0.001 -17.749 0.001 0.002 -17.467 0.001 0.002 -0.000 -0.000 0.001 -17.751 0.000 0.001 -17.470 0.000 -0.002 -0.003 0.002 0.000 -17.753 0.002 0.000 -17.471 0.001 0.001 -17.467 0.001 0.002 -17.183 0.001 0.002 -0.000 -0.000 0.001 -17.470 0.000 0.001 -17.186 0.000 -0.002 -0.003 0.002 0.000 -17.471 0.002 0.000 -17.187 0.001 0.000 -0.003 -0.000 0.001 -0.003 -0.000 0.001 0.001 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 0.000 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.002 -0.000 -0.001 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17783 8.25361 3.63462 -0.019771 -0.004641 0.044040 5.34112 7.92162 6.53168 -0.038691 -0.023710 -0.021258 5.76490 13.12434 5.71383 0.054936 -0.078381 0.150829 5.65465 2.95733 6.46712 -0.033519 -0.052018 -0.015715 0.14574 -0.05880 6.26521 0.034654 0.006220 0.050990 3.72980 -0.18363 3.66164 0.031747 0.018012 -0.011182 2.82298 4.98623 3.75252 0.029814 -0.000093 0.079447 2.96943 11.15190 4.29700 -0.021824 -0.009124 -0.080914 9.12912 12.12232 4.75405 0.031410 -0.006424 -0.003146 8.90984 3.95675 5.04186 0.001599 0.027626 -0.099881 2.39398 12.91426 1.07657 0.074353 0.010273 0.081893 1.63199 2.94104 8.40950 0.096210 -0.002022 0.034060 0.75374 7.54099 0.81746 -0.080843 -0.000074 0.004280 2.25581 8.22736 8.11901 -0.135832 0.004524 0.021400 6.16831 4.60017 1.47212 0.045617 -0.147158 0.106577 5.93620 12.82918 9.34766 0.082970 -0.617151 0.091386 8.67779 13.18745 7.80429 -0.125754 0.326935 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-0.053343 -0.043003 ----------------------------------------------------------------------------------- total drift: -0.152669 -0.056652 0.071078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9969057612 eV energy without entropy= -676.9969057612 energy(sigma->0) = -676.99690576 d Force = 0.2856337E-01[-0.106E-02, 0.582E-01] d Energy = 0.2888944E-01-0.326E-03 d Force = 0.9569346E+01[ 0.978E+01, 0.936E+01] d Ewald = 0.9569685E+01-0.339E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2465926E-01 (-0.1310630E+01) number of electron 560.0000023 magnetization augmentation part 34.7385368 magnetization free energy = -0.667793728743E+03 energy without entropy= -0.667793728743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2755076E-01 (-0.3142963E-01) number of electron 560.0000023 magnetization augmentation part 34.7405320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 0.9144 free energy = -0.667821279499E+03 energy without entropy= -0.667821279499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1588309E-02 (-0.7242164E-03) number of electron 560.0000023 magnetization augmentation part 34.7386143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.0932 1.4807 free energy = -0.667819691191E+03 energy without entropy= -0.667819691191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5344347E-03 (-0.4688419E-03) number of electron 560.0000023 magnetization augmentation part 34.7378547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.8848 0.9893 0.9893 free energy = -0.667819156756E+03 energy without entropy= -0.667819156756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1645400E-04 (-0.8654802E-04) number of electron 560.0000023 magnetization augmentation part 34.7378547 magnetization free energy = -0.667819140302E+03 energy without entropy= -0.667819140302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251683 Edisp (eV): -9.22645 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101708.91280100697.67138************ 499.09931 287.27865 337.46114 Hartree110878.30519110063.68576************ 323.56030 143.68997 260.90859 E(xc) -2505.91443 -2507.22018 -2505.46879 0.36972 1.41157 1.53688 Local ************************206850.35060 -820.28875 -358.99496 -587.18857 n-local -668.41194 -676.74910 -679.92059 4.37434 -2.48617 -1.14164 augment 154.94238 158.06159 161.78868 0.08339 -3.89387 0.03450 Kinetic 10194.63786 10238.80346 10264.30918 -8.65552 -67.41631 -11.97635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.75454 -10.31791 -7.83464 0.53385 0.01780 0.20069 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0455857055 eV energy without entropy= -677.0455857055 energy(sigma->0) = -677.04558571 d Force = 0.4841724E-01[ 0.398E-01, 0.571E-01] d Energy = 0.4867994E-01-0.263E-03 d Force = 0.8301875E+01[ 0.840E+01, 0.820E+01] d Ewald = 0.8301940E+01-0.656E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048680 1 .order -0.048417 -0.057071 -0.039764 (g-gl).g = 0.262E+00 g.g = 0.266E+00 gl.gl = 0.227E+00 g(Force) = 0.266E+00 g(Stress)= 0.000E+00 ortho =-0.254E-02 gamma = 1.15414 trial = 0.21675 opt step = 0.71473 (harmonic = 0.71473) maximal distance =0.04133780 next E = -677.091002 (d E = -0.09410) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9120127E-01 (-0.6892191E+01) number of electron 560.0000059 magnetization augmentation part 34.7346384 magnetization free energy = -0.667727955490E+03 energy without entropy= -0.667727955490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1486480E+00 (-0.1698331E+00) number of electron 560.0000059 magnetization augmentation part 34.7440457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 0.9016 free energy = -0.667876603526E+03 energy without entropy= -0.667876603526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9055391E-02 (-0.4016566E-02) number of electron 560.0000059 magnetization augmentation part 34.7344080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 1.1271 1.3905 free energy = -0.667867548135E+03 energy without entropy= -0.667867548135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3257293E-02 (-0.2576862E-02) number of electron 560.0000059 magnetization augmentation part 34.7307734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 1.8378 1.0039 1.0039 free energy = -0.667864290842E+03 energy without entropy= -0.667864290842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2750066E-03 (-0.4693361E-03) number of electron 560.0000059 magnetization augmentation part 34.7319810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4193 1.0495 1.0495 0.8149 free energy = -0.667864015836E+03 energy without entropy= -0.667864015836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9761765E-04 (-0.1074576E-03) number of electron 560.0000059 magnetization augmentation part 34.7313869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.4898 1.0902 1.0902 0.9656 0.9656 free energy = -0.667864113453E+03 energy without entropy= -0.667864113453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3305286E-04 (-0.9503594E-05) number of electron 560.0000059 magnetization augmentation part 34.7313869 magnetization free energy = -0.667864146506E+03 energy without entropy= -0.667864146506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1050 2 -38.8623 3 -38.3672 4 -38.5132 5 -38.3638 6 -38.4978 7 -38.9423 8 -38.7999 9 -42.6152 10 -42.7799 11 -43.8629 12 -43.2969 13 -44.5705 14 -43.7686 15 -43.5433 16 -43.4341 17 -98.1953 18 -97.9861 19 -98.3509 20 -98.2690 21 -99.3565 22 -98.7174 23 -97.9756 24 -98.0473 25 -97.8998 26 -97.2281 27 -96.5860 28 -97.1527 29 -96.7913 30 -96.8226 31 -97.3738 32 -96.9756 33 -78.1994 34 -77.5187 35 -77.7283 36 -77.6773 37 -78.1014 38 -77.4520 39 -77.5311 40 -77.6075 41 -77.7527 42 -78.1929 43 -78.1371 44 -78.2249 45 -77.8675 46 -77.7662 47 -77.6790 48 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129 -41.9544 130 -41.9604 E-fermi : -3.4824 XC(G=0): -4.2056 alpha+bet : -3.3226 Fermi energy: -3.4824040625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8467 2.00000 2 -31.6563 2.00000 3 -31.5989 2.00000 4 -31.5378 2.00000 5 -31.2318 2.00000 6 -31.2228 2.00000 7 -31.1276 2.00000 8 -31.0980 2.00000 9 -27.7291 2.00000 10 -27.0664 2.00000 11 -26.6647 2.00000 12 -26.6220 2.00000 13 -26.6204 2.00000 14 -26.4741 2.00000 15 -26.4704 2.00000 16 -26.3775 2.00000 17 -24.4505 2.00000 18 -24.4161 2.00000 19 -24.2347 2.00000 20 -23.8155 2.00000 21 -23.7421 2.00000 22 -23.7252 2.00000 23 -23.7142 2.00000 24 -23.7077 2.00000 25 -23.6381 2.00000 26 -23.5930 2.00000 27 -23.5797 2.00000 28 -23.5536 2.00000 29 -23.5015 2.00000 30 -23.3788 2.00000 31 -23.2872 2.00000 32 -23.2566 2.00000 33 -23.1745 2.00000 34 -23.1582 2.00000 35 -23.0986 2.00000 36 -22.9892 2.00000 37 -22.9635 2.00000 38 -22.9151 2.00000 39 -22.7803 2.00000 40 -22.6404 2.00000 41 -22.5572 2.00000 42 -22.5398 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0.00000 292 2.6490 0.00000 293 2.6591 0.00000 294 2.7491 0.00000 295 2.8132 0.00000 296 2.8561 0.00000 297 2.9120 0.00000 298 2.9299 0.00000 299 3.0188 0.00000 300 3.0610 0.00000 301 3.0937 0.00000 302 3.1825 0.00000 303 3.2356 0.00000 304 3.2634 0.00000 305 3.3448 0.00000 306 3.3762 0.00000 307 3.4168 0.00000 308 3.4426 0.00000 309 3.4795 0.00000 310 3.4941 0.00000 311 3.5488 0.00000 312 3.5682 0.00000 313 3.6035 0.00000 314 3.6284 0.00000 315 3.6527 0.00000 316 3.7059 0.00000 317 3.7297 0.00000 318 3.7624 0.00000 319 3.7766 0.00000 320 3.8233 0.00000 321 3.8379 0.00000 322 3.8829 0.00000 323 3.9125 0.00000 324 3.9197 0.00000 325 3.9793 0.00000 326 4.0297 0.00000 327 4.0564 0.00000 328 4.0757 0.00000 329 4.1022 0.00000 330 4.1283 0.00000 331 4.1323 0.00000 332 4.1599 0.00000 333 4.2131 0.00000 334 4.2663 0.00000 335 4.2923 0.00000 336 4.3063 0.00000 337 4.3250 0.00000 338 4.3395 0.00000 339 4.3738 0.00000 340 4.4107 0.00000 341 4.4386 0.00000 342 4.4540 0.00000 343 4.4889 0.00000 344 4.5022 0.00000 345 4.5513 0.00000 346 4.5583 0.00000 347 4.6005 0.00000 348 4.6124 0.00000 349 4.6248 0.00000 350 4.6435 0.00000 351 4.6798 0.00000 352 4.7091 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8467 2.00000 2 -31.6563 2.00000 3 -31.5989 2.00000 4 -31.5378 2.00000 5 -31.2318 2.00000 6 -31.2228 2.00000 7 -31.1276 2.00000 8 -31.0980 2.00000 9 -27.7291 2.00000 10 -27.0663 2.00000 11 -26.6644 2.00000 12 -26.6220 2.00000 13 -26.6208 2.00000 14 -26.4741 2.00000 15 -26.4705 2.00000 16 -26.3775 2.00000 17 -24.4504 2.00000 18 -24.4163 2.00000 19 -24.2347 2.00000 20 -23.8154 2.00000 21 -23.7429 2.00000 22 -23.7254 2.00000 23 -23.7144 2.00000 24 -23.7077 2.00000 25 -23.6380 2.00000 26 -23.5933 2.00000 27 -23.5796 2.00000 28 -23.5540 2.00000 29 -23.5003 2.00000 30 -23.3790 2.00000 31 -23.2899 2.00000 32 -23.2547 2.00000 33 -23.1703 2.00000 34 -23.1582 2.00000 35 -23.0980 2.00000 36 -22.9893 2.00000 37 -22.9645 2.00000 38 -22.9156 2.00000 39 -22.7813 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-0.165507 -0.003578 7.03516 2.77374 3.25251 0.014565 -0.058672 0.059063 7.37013 13.09681 2.78034 -0.051270 0.019115 -0.093399 5.90620 -0.14303 7.00927 -0.082049 0.123580 -0.025459 4.37547 -0.38085 7.24691 -0.074465 -0.037415 -0.010244 ----------------------------------------------------------------------------------- total drift: -0.181005 -0.005652 0.024563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0867954634 eV energy without entropy= -677.0867954634 energy(sigma->0) = -677.08679546 d Force = 0.4182921E-01[-0.770E-02, 0.914E-01] d Energy = 0.4120976E-01 0.619E-03 d Force = 0.1980989E+02[ 0.203E+02, 0.193E+02] d Ewald = 0.1981115E+02-0.126E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1432554E-02 (-0.2453145E+01) number of electron 560.0000069 magnetization augmentation part 34.7353307 magnetization free energy = -0.667865546007E+03 energy without entropy= -0.667865546007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5200032E-01 (-0.5859891E-01) number of electron 560.0000069 magnetization augmentation part 34.7400963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 0.9395 free energy = -0.667917546332E+03 energy without entropy= -0.667917546332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3367598E-02 (-0.1343115E-02) number of electron 560.0000069 magnetization augmentation part 34.7360583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 1.0538 1.6505 free energy = -0.667914178734E+03 energy without entropy= -0.667914178734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1120968E-02 (-0.9493427E-03) number of electron 560.0000069 magnetization augmentation part 34.7347086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 1.9634 0.9709 0.9709 free energy = -0.667913057766E+03 energy without entropy= -0.667913057766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6815772E-04 (-0.1809200E-03) number of electron 560.0000069 magnetization augmentation part 34.7353068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 2.3164 1.0417 1.0417 0.8269 free energy = -0.667912989608E+03 energy without entropy= -0.667912989608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3508211E-04 (-0.3848103E-04) number of electron 560.0000069 magnetization augmentation part 34.7353068 magnetization free energy = -0.667913024690E+03 energy without entropy= -0.667913024690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1062 2 -38.8468 3 -38.3772 4 -38.5028 5 -38.3571 6 -38.4865 7 -38.9236 8 -38.8061 9 -42.6402 10 -42.7869 11 -43.8481 12 -43.3038 13 -44.5741 14 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4.97981 3.78009 0.050284 0.023229 0.045357 2.96632 11.14650 4.27658 -0.048603 0.005019 -0.083693 9.13855 12.12770 4.74753 -0.019082 -0.030090 0.010669 8.91254 3.94726 5.03448 -0.041158 0.038678 -0.040077 2.39575 12.93199 1.05355 -0.018660 -0.025286 0.113969 1.61930 2.93832 8.40463 0.255873 -0.008428 0.011218 0.75282 7.52634 0.81593 0.027738 -0.037005 -0.055574 2.24822 8.22562 8.11963 -0.083166 0.132116 -0.071260 6.15630 4.62371 1.49303 -0.009169 -0.080159 -0.046853 5.94397 12.80010 9.36879 0.067758 0.179255 0.099139 8.67368 13.19364 7.81114 0.115128 -0.057794 -0.124775 8.64435 2.62838 8.09173 -0.038037 -0.081384 -0.088758 4.09482 10.70010 8.14082 -0.201250 -0.122366 -0.008683 3.66233 5.37677 7.85494 -0.037228 -0.057786 0.008771 -0.51812 5.47874 1.87974 0.031150 0.200598 -0.072716 0.08963 10.68460 1.83942 0.025363 -0.010715 0.028060 4.57595 2.60094 2.05730 -0.051276 0.029040 -0.086975 4.84300 13.06119 1.94430 0.007495 0.051624 0.123629 2.09026 8.17026 5.64416 -0.045230 0.033760 0.114850 8.34949 8.04051 6.71024 0.068813 0.005783 0.006845 2.93938 14.31297 6.28266 -0.007473 -0.043143 -0.042972 2.64313 1.97067 6.44969 -0.108036 0.050852 -0.054060 6.75116 -0.04749 5.04634 0.016478 0.001080 -0.010721 0.54974 -0.02139 3.06913 0.025612 -0.008988 0.019761 5.83888 6.02514 3.40165 0.033678 -0.035180 0.189114 5.52183 9.57599 3.91190 0.052422 0.054849 -0.057724 4.21519 11.98941 8.92874 0.092915 -0.282560 -0.238272 4.58614 4.61817 8.68355 0.012712 -0.006315 0.092895 9.04954 11.79984 8.20303 0.046854 0.035415 0.056759 9.36354 3.86541 8.57878 0.020797 0.016265 0.019387 7.17516 13.33282 7.95468 -0.299828 0.012725 0.193552 7.29740 2.50267 8.60722 -0.047156 0.029722 -0.038414 9.33827 14.21844 8.60691 0.112765 0.037995 -0.015368 9.55922 1.49753 8.47792 -0.003133 0.025057 0.082671 5.16206 9.74923 8.55469 0.097897 0.030583 0.184204 3.55203 6.81469 8.33604 -0.051021 -0.047486 0.090379 2.75720 10.08239 8.47138 0.020559 -0.054694 0.090242 2.25406 4.79372 7.99310 0.132087 0.065716 -0.022203 8.95401 13.39324 6.34911 0.002620 -0.022302 0.007805 8.66866 2.65205 6.57887 -0.139514 0.017549 -0.061761 4.17211 10.95433 6.69732 0.100002 0.151005 0.019420 4.05889 5.39968 6.43105 -0.098472 -0.048209 -0.068977 0.52419 7.93888 9.07808 0.026314 0.016344 0.046248 2.59198 8.01294 0.30189 0.216446 -0.005262 0.310348 7.57878 10.95958 5.54752 0.021172 -0.000178 -0.004701 7.46025 5.18152 5.82056 -0.095853 -0.069449 0.029015 2.45855 14.95261 9.51407 0.060359 -0.068122 0.086156 2.20574 1.62012 9.86520 0.048163 0.050012 0.044880 6.99517 11.14252 9.88895 -0.040894 0.027844 0.102927 7.31191 6.00584 9.43982 0.017431 0.045005 -0.030919 0.78391 11.01645 6.00723 0.049037 -0.104033 -0.032192 0.75757 5.19142 5.83149 -0.026537 0.039989 -0.041170 3.30567 7.99280 2.74237 -0.055852 0.106338 0.087681 4.21478 3.96515 1.48861 -0.033105 0.022583 0.005411 4.15714 11.82662 1.36339 -0.111852 0.088229 -0.054717 8.26972 4.36608 1.35444 -0.038167 0.154846 0.038457 8.59191 11.28963 1.12251 0.042881 -0.171478 -0.021778 0.90105 5.53845 1.38094 0.104171 -0.168360 0.000529 1.41033 11.33413 1.54991 -0.044986 0.085212 -0.025643 8.52004 6.79291 1.30155 -0.042533 -0.066874 0.111443 0.24254 9.22154 1.48077 -0.010288 0.204935 0.081429 3.98255 1.50125 1.30916 0.027813 0.018630 0.016212 3.91598 14.18227 1.47817 0.019553 -0.092997 -0.118787 6.12012 2.61581 1.89499 -0.075542 0.027895 -0.055646 6.21676 13.22229 1.47617 -0.055055 0.031348 -0.061679 9.08175 5.51870 3.35818 -0.015615 -0.077555 -0.084023 9.50028 10.68503 3.32855 0.081589 0.029507 -0.082493 4.24462 2.54463 3.49781 0.021399 0.109007 0.066954 4.75591 13.01933 3.42225 -0.058881 -0.024890 -0.066632 7.91496 0.44141 0.45244 -0.000230 0.048150 0.001043 5.51311 -1.36948 9.82858 0.121943 -0.026815 0.023983 0.84795 2.89854 4.11358 -0.001115 0.006649 0.026593 1.17697 13.29163 4.05386 -0.029016 0.071991 0.111133 6.04599 6.26072 0.24618 -0.081880 -0.000202 -0.101200 5.81898 9.48413 0.44573 0.050072 -0.008359 -0.009199 1.31100 1.36299 0.00446 0.054011 -0.202206 -0.045395 1.13469 14.39191 0.51795 -0.035332 -0.026603 0.070650 7.51190 2.79550 4.13006 0.007531 0.021793 -0.006040 7.86217 13.26890 3.62988 0.112758 0.184838 0.170035 5.18739 -0.04011 7.70250 -0.054413 -0.036289 0.016135 -0.28672 7.82019 8.50477 -0.004860 0.016836 -0.080943 0.22532 8.30466 9.92762 0.067772 -0.075791 -0.046751 3.00581 8.14770 1.25818 -0.186356 -0.104694 -0.381786 3.24167 7.54591 -0.24982 -0.076970 0.038020 0.019678 6.86323 10.52349 5.00310 0.006948 -0.013373 -0.042372 6.84259 5.48537 5.10375 0.012200 0.060381 -0.070051 7.87005 10.28387 6.19787 0.003567 0.002192 0.009360 7.74561 5.98380 6.32246 -0.008674 0.016934 -0.000461 2.92316 14.31056 8.94290 0.038406 0.073015 -0.033877 2.71677 0.81354 9.59943 -0.131835 -0.052806 -0.002223 1.51768 14.70905 9.37297 -0.100092 0.019989 -0.074169 1.30975 1.23224 9.99227 0.075583 0.052561 0.076978 7.86060 11.16624 9.38730 -0.207999 0.051147 -0.033954 7.92047 5.25765 9.28044 0.054431 -0.043199 -0.027631 6.43489 10.39588 9.51643 0.113367 0.160297 -0.046075 6.43930 5.58296 9.55301 -0.005849 -0.020284 -0.098243 0.93476 10.04482 5.94686 -0.023487 0.117679 0.013724 0.57766 6.15359 5.82863 -0.009600 -0.027496 -0.020911 0.54265 11.22245 6.95150 -0.031126 -0.003944 0.009333 1.26827 5.02883 6.67965 0.053083 -0.003072 0.030366 2.72402 8.13178 3.52813 0.063732 -0.019987 -0.124646 4.16772 8.43553 3.02298 -0.065773 -0.116693 -0.037966 7.25748 1.06522 0.81602 -0.053372 -0.014077 0.055126 7.51789 -0.43878 0.57993 -0.007109 0.029840 0.002119 5.45374 -0.77049 8.96657 -0.074881 -0.100867 0.179269 5.08064 -0.88961 10.55337 -0.049073 -0.184787 -0.098952 1.48092 2.54885 4.79927 0.048326 0.006325 0.028378 1.73226 13.60007 4.83872 0.017361 -0.033919 -0.064656 0.62580 2.10720 3.56069 0.009991 -0.026806 0.050864 0.86661 14.16663 3.66133 0.006928 -0.100699 0.045240 5.50108 7.00667 0.57255 0.126442 -0.012176 0.008843 5.21641 10.17765 0.79468 -0.010905 0.021930 0.026473 6.95702 6.63223 0.31263 0.184727 0.075646 0.062951 6.67706 9.95433 0.42096 -0.046924 -0.066963 0.044310 0.49088 1.44753 0.52713 0.012964 -0.161718 -0.055299 0.77034 14.91384 1.29571 0.015385 -0.032240 -0.084414 2.05742 1.56080 0.60693 0.016054 -0.033929 -0.048916 1.40015 15.11470 -0.09140 -0.030704 0.245190 0.036962 7.43462 1.85985 4.45332 0.005611 -0.033200 0.012583 7.73537 14.22591 3.83616 0.000067 -0.145403 -0.006718 7.03763 2.77604 3.25058 -0.030029 -0.064108 -0.013916 7.37062 13.10251 2.78088 -0.061513 0.017900 -0.116242 5.90313 -0.14296 7.02519 0.011593 0.121576 -0.102360 4.37421 -0.38864 7.25034 0.008225 0.007585 0.053019 ----------------------------------------------------------------------------------- total drift: -0.157511 -0.054622 0.034526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1341643362 eV energy without entropy= -677.1341643362 energy(sigma->0) = -677.13416434 d Force = 0.4644210E-01[ 0.277E-01, 0.652E-01] d Energy = 0.4736887E-01-0.927E-03 d Force = 0.7226022E+01[ 0.738E+01, 0.707E+01] d Ewald = 0.7226178E+01-0.157E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047369 1 .order -0.046442 -0.065233 -0.027651 (g-gl).g = 0.274E+00 g.g = 0.255E+00 gl.gl = 0.266E+00 g(Force) = 0.255E+00 g(Stress)= 0.000E+00 ortho =-0.155E-01 gamma = 1.02823 trial = 0.27338 opt step = 0.43611 (harmonic = 0.47452) maximal distance =0.02539998 next E = -677.142590 (d E = -0.05579) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5187136E-02 (-0.8695482E+00) number of electron 560.0000065 magnetization augmentation part 34.7365687 magnetization free energy = -0.667907802472E+03 energy without entropy= -0.667907802472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1830959E-01 (-0.2066432E-01) number of electron 560.0000065 magnetization augmentation part 34.7388406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 0.9486 free energy = -0.667926112064E+03 energy without entropy= -0.667926112064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1191181E-02 (-0.4663669E-03) number of electron 560.0000065 magnetization augmentation part 34.7372220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 1.0478 1.6777 free energy = -0.667924920883E+03 energy without entropy= -0.667924920883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3855764E-03 (-0.3259657E-03) number of electron 560.0000065 magnetization augmentation part 34.7366669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 1.9847 0.9741 0.9741 free energy = -0.667924535306E+03 energy without entropy= -0.667924535306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8975185E-05 (-0.6364901E-04) number of electron 560.0000065 magnetization augmentation part 34.7366669 magnetization free energy = -0.667924526331E+03 energy without entropy= -0.667924526331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1086 2 -38.8375 3 -38.3840 4 -38.4948 5 -38.3535 6 -38.4795 7 -38.9119 8 -38.8115 9 -42.6570 10 -42.7905 11 -43.8376 12 -43.3065 13 -44.5804 14 -43.7921 15 -43.5317 16 -43.4478 17 -98.2217 18 -97.9880 19 -98.3589 20 -98.2572 21 -99.3623 22 -98.6970 23 -97.9661 24 -98.0318 25 -97.8739 26 -97.2388 27 -96.5724 28 -97.1444 29 -96.7708 30 -96.8023 31 -97.3629 32 -96.9703 33 -78.2176 34 -77.5373 35 -77.8098 36 -77.6873 37 -78.0871 38 -77.4128 39 -77.4879 40 -77.6319 41 -77.7974 42 -78.1957 43 -78.1094 44 -78.2124 45 -77.9245 46 -77.7798 47 -77.6893 48 -77.6491 49 -79.7095 50 -79.8338 51 -78.8850 52 -78.8842 53 -77.8976 54 -78.9691 55 -78.8225 56 -77.0657 57 -78.7763 58 -78.9989 59 -79.2087 60 -77.6811 61 -77.8200 62 -79.0116 63 -77.7355 64 -78.9469 65 -78.4928 66 -79.0324 67 -78.6303 68 -77.4204 69 -77.7259 70 -77.9439 71 -77.5696 72 -78.8848 73 -78.3280 74 -77.4804 75 -77.5937 76 -77.1408 77 -78.8512 78 -78.9065 79 -78.7528 80 -79.6922 81 -77.7011 82 -77.0530 83 -79.0771 84 -78.4517 85 -78.6226 86 -78.5732 87 -42.5619 88 -43.6011 89 -42.2802 90 -43.8719 91 -42.1289 92 -42.2770 93 -42.5397 94 -42.3691 95 -41.7642 96 -42.2375 97 -41.5238 98 -42.6080 99 -42.0630 100 -40.9338 101 -41.9853 102 -40.9937 103 -42.4838 104 -42.8301 105 -41.9317 106 -42.0354 107 -42.9481 108 -42.1372 109 -41.0144 110 -41.2020 111 -41.1469 112 -42.9943 113 -42.2090 114 -41.9400 115 -42.2388 116 -41.9355 117 -43.4201 118 -41.3580 119 -43.1155 120 -41.6354 121 -40.9653 122 -42.0686 123 -40.7993 124 -42.4880 125 -41.8433 126 -42.1645 127 -41.6496 128 -41.6703 129 -41.9888 130 -41.8779 E-fermi : -3.4849 XC(G=0): -4.2139 alpha+bet : -3.3226 Fermi energy: -3.4848677406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8496 2.00000 2 -31.6261 2.00000 3 -31.5757 2.00000 4 -31.5493 2.00000 5 -31.2136 2.00000 6 -31.2043 2.00000 7 -31.1427 2.00000 8 -31.0881 2.00000 9 -27.7397 2.00000 10 -27.0485 2.00000 11 -26.6838 2.00000 12 -26.6119 2.00000 13 -26.5991 2.00000 14 -26.4778 2.00000 15 -26.4600 2.00000 16 -26.3506 2.00000 17 -24.4510 2.00000 18 -24.4152 2.00000 19 -24.2558 2.00000 20 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0.31318 0.248987 0.115985 0.073723 6.67556 9.95258 0.42168 0.012788 -0.034952 0.044517 0.49071 1.44089 0.51979 -0.043854 -0.159944 -0.023582 0.77237 14.91801 1.29735 0.022442 -0.043587 -0.093998 2.05647 1.55427 0.60616 -0.035245 -0.054490 -0.101460 1.39668 15.12194 -0.09191 -0.036310 0.215848 0.071727 7.43238 1.85829 4.45105 0.007785 0.003321 0.002603 7.73794 14.22741 3.83810 -0.003995 -0.134824 -0.008132 7.03910 2.77742 3.24943 -0.056703 -0.068104 -0.056580 7.37091 13.10590 2.78120 -0.067813 0.017167 -0.128989 5.90130 -0.14292 7.03467 0.068637 0.120633 -0.147439 4.37346 -0.39328 7.25238 0.057059 0.036134 0.092040 ----------------------------------------------------------------------------------- total drift: -0.120582 -0.030188 -0.061421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1446401953 eV energy without entropy= -677.1446401953 energy(sigma->0) = -677.14464020 d Force = 0.1030542E-01[ 0.415E-02, 0.165E-01] d Energy = 0.1047586E-01-0.170E-03 d Force = 0.4446648E+01[ 0.450E+01, 0.439E+01] d Ewald = 0.4446694E+01-0.463E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2684015E-01 (-0.7116020E+00) number of electron 560.0000069 magnetization augmentation part 34.7418128 magnetization free energy = -0.667951375458E+03 energy without entropy= -0.667951375458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1487129E-01 (-0.1722007E-01) number of electron 560.0000069 magnetization augmentation part 34.7411194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 0.9955 free energy = -0.667966246746E+03 energy without entropy= -0.667966246746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1175266E-02 (-0.4603604E-03) number of electron 560.0000069 magnetization augmentation part 34.7405615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 1.0307 1.8276 free energy = -0.667965071480E+03 energy without entropy= -0.667965071480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3390032E-03 (-0.2952488E-03) number of electron 560.0000069 magnetization augmentation part 34.7408808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.1171 0.9470 0.9470 free energy = -0.667964732477E+03 energy without entropy= -0.667964732477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1364710E-04 (-0.5647949E-04) number of electron 560.0000069 magnetization augmentation part 34.7408808 magnetization free energy = -0.667964718830E+03 energy without entropy= -0.667964718830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1113 2 -38.8219 3 -38.3773 4 -38.4874 5 -38.3514 6 -38.4789 7 -38.9015 8 -38.8052 9 -42.6621 10 -42.7857 11 -43.8192 12 -43.3053 13 -44.6156 14 -43.7923 15 -43.5260 16 -43.4355 17 -98.2301 18 -97.9806 19 -98.3466 20 -98.2469 21 -99.3664 22 -98.6897 23 -97.9655 24 -98.0324 25 -97.8595 26 -97.2373 27 -96.5681 28 -97.1449 29 -96.7626 30 -96.7901 31 -97.3606 32 -96.9580 33 -78.2090 34 -77.5137 35 -77.8061 36 -77.6574 37 -78.0555 38 -77.4249 39 -77.5148 40 -77.6218 41 -77.7531 42 -78.1700 43 -78.1401 44 -78.2224 45 -77.9504 46 -77.7748 47 -77.6672 48 -77.6473 49 -79.7065 50 -79.8785 51 -78.8806 52 -78.8737 53 -77.9115 54 -78.9613 55 -78.8264 56 -77.0476 57 -78.7836 58 -78.9926 59 -79.1831 60 -77.6856 61 -77.7985 62 -78.9981 63 -77.7634 64 -78.9454 65 -78.4726 66 -79.0756 67 -78.6326 68 -77.4361 69 -77.7261 70 -77.9350 71 -77.5952 72 -78.8877 73 -78.3095 74 -77.4705 75 -77.5945 76 -77.1505 77 -78.8509 78 -78.8910 79 -78.7536 80 -79.6786 81 -77.7075 82 -77.0757 83 -79.0588 84 -78.4424 85 -78.6274 86 -78.5538 87 -42.5421 88 -43.6269 89 -42.4018 90 -43.9256 91 -42.1200 92 -42.2588 93 -42.5333 94 -42.3488 95 -41.7729 96 -42.2139 97 -41.5057 98 -42.6181 99 -42.0870 100 -40.8939 101 -41.9901 102 -40.9644 103 -42.5180 104 -42.8251 105 -41.9417 106 -42.0152 107 -42.9772 108 -42.1425 109 -41.0244 110 -41.2086 111 -41.1586 112 -42.9721 113 -42.1922 114 -41.9469 115 -42.2214 116 -41.9577 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-.418E+02 -.670E+02 -.150E+02 0.385E+02 0.637E+01 0.266E+01 0.343E+01 -.977E-03 -.715E-03 0.385E-03 ----------------------------------------------------------------------------------------------- 0.755E+02 -.128E+02 -.419E+02 -.355E-12 -.616E-12 -.995E-12 -.756E+02 0.128E+02 0.423E+02 0.156E-01 0.701E-02 -.465E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16393 8.24222 3.65263 0.027100 0.052939 -0.020902 5.34978 7.93811 6.53735 -0.071803 -0.067823 -0.070913 5.76993 13.07893 5.72428 0.025320 -0.030399 0.072039 5.65853 2.92678 6.46631 -0.056887 -0.011350 -0.023394 0.15727 -0.06571 6.27531 0.047311 0.015704 0.042238 3.74575 -0.18218 3.66990 0.034307 0.041540 -0.006758 2.81870 4.97844 3.78930 0.051480 0.024674 0.037158 2.96431 11.14507 4.26864 -0.045124 -0.003678 -0.077125 9.14086 12.12856 4.74590 -0.022061 -0.046260 -0.007073 8.91236 3.94542 5.03138 -0.043315 0.040099 -0.021544 2.39577 12.93662 1.04957 -0.039446 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-0.09122 -0.055588 0.131740 0.142578 7.43083 1.85717 4.44940 0.012270 0.014355 0.006234 7.73979 14.22654 3.83942 -0.026786 0.078393 0.040859 7.03936 2.77743 3.24774 -0.046387 -0.064452 -0.030953 7.37012 13.10868 2.77954 0.036959 0.054990 0.056273 5.90095 -0.14112 7.03954 -0.005997 0.128136 -0.081861 4.37374 -0.39619 7.25526 -0.007701 0.013413 0.056785 ----------------------------------------------------------------------------------- total drift: -0.083085 -0.009484 -0.084727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1841534257 eV energy without entropy= -677.1841534257 energy(sigma->0) = -677.18415343 d Force = 0.3976746E-01[ 0.288E-01, 0.507E-01] d Energy = 0.3951323E-01 0.254E-03 d Force = 0.3761891E+01[ 0.377E+01, 0.375E+01] d Ewald = 0.3761946E+01-0.546E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039513 1 .order -0.039767 -0.050732 -0.028803 (g-gl).g = 0.101E+00 g.g = 0.156E+00 gl.gl = 0.255E+00 g(Force) = 0.156E+00 g(Stress)= 0.000E+00 ortho = 0.255E-01 gamma = 0.39544 trial = 0.30593 opt step = 0.70776 (harmonic = 0.70776) maximal distance =0.01981860 next E = -677.203324 (d E = -0.05868) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4332752E-02 (-0.1228243E+01) number of electron 560.0000082 magnetization augmentation part 34.7470097 magnetization free energy = -0.667960399725E+03 energy without entropy= -0.667960399725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2570785E-01 (-0.2985571E-01) number of electron 560.0000082 magnetization augmentation part 34.7467037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.667986107577E+03 energy without entropy= -0.667986107577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2108816E-02 (-0.7965947E-03) number of electron 560.0000082 magnetization augmentation part 34.7454978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 1.0282 1.8428 free energy = -0.667983998761E+03 energy without entropy= -0.667983998761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6656037E-03 (-0.5226413E-03) number of electron 560.0000082 magnetization augmentation part 34.7457724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.1172 0.9431 0.9431 free energy = -0.667983333157E+03 energy without entropy= -0.667983333157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5436035E-04 (-0.1000381E-03) number of electron 560.0000082 magnetization augmentation part 34.7459606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.3515 1.0365 1.0365 0.8534 free energy = -0.667983278797E+03 energy without entropy= -0.667983278797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9228534E-05 (-0.3195290E-04) number of electron 560.0000082 magnetization augmentation part 34.7459606 magnetization free energy = -0.667983288025E+03 energy without entropy= -0.667983288025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1147 2 -38.7961 3 -38.3648 4 -38.4772 5 -38.3489 6 -38.4806 7 -38.8885 8 -38.7926 9 -42.6666 10 -42.7772 11 -43.7963 12 -43.3029 13 -44.6690 14 -43.7871 15 -43.5197 16 -43.4141 17 -98.2369 18 -97.9692 19 -98.3257 20 -98.2299 21 -99.3749 22 -98.6872 23 -97.9673 24 -98.0363 25 -97.8383 26 -97.2299 27 -96.5619 28 -97.1454 29 -96.7519 30 -96.7755 31 -97.3577 32 -96.9411 33 -78.1830 34 -77.4820 35 -77.7954 36 -77.6151 37 -78.0190 38 -77.4371 39 -77.5449 40 -77.6076 41 -77.6956 42 -78.1352 43 -78.1742 44 -78.2270 45 -77.9798 46 -77.7694 47 -77.6358 48 -77.6428 49 -79.6950 50 -79.9396 51 -78.8705 52 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----------------------------------------------------------------------------------------------- 0.757E+02 -.133E+02 -.407E+02 -.242E-12 -.762E-12 0.274E-11 -.757E+02 0.132E+02 0.412E+02 0.129E-01 0.115E-01 -.601E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16263 8.24170 3.65449 0.031485 0.063299 -0.015207 5.34941 7.93879 6.53654 -0.071003 -0.065741 -0.065436 5.77129 13.07230 5.72743 0.018658 -0.023780 0.066670 5.65788 2.92245 6.46569 -0.061256 -0.001412 -0.024116 0.15971 -0.06633 6.27767 0.049352 0.025020 0.033761 3.74859 -0.18121 3.67078 0.036715 0.049323 -0.002754 2.81923 4.97793 3.79493 0.054045 0.026964 0.033004 2.96263 11.14432 4.26333 -0.042666 -0.011256 -0.073168 9.14187 12.12866 4.74499 -0.016952 -0.062765 -0.013096 8.91177 3.94488 5.02930 -0.043163 0.037355 -0.007144 2.39541 12.93901 1.04854 -0.047753 -0.007269 0.081929 1.62631 2.93677 8.40294 0.175709 0.027443 0.015658 0.75373 7.51825 0.81257 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-0.059625 0.372129 0.108443 7.03969 2.77745 3.24553 -0.032383 -0.058897 0.002613 7.36909 13.11232 2.77735 0.168622 0.103585 0.287423 5.90050 -0.13874 7.04593 -0.104380 0.138673 0.002995 4.37411 -0.40002 7.25903 -0.092269 -0.017518 0.009123 ----------------------------------------------------------------------------------- total drift: -0.073851 -0.079947 -0.048502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2017909595 eV energy without entropy= -677.2017909595 energy(sigma->0) = -677.20179096 d Force = 0.1779941E-01[-0.223E-02, 0.378E-01] d Energy = 0.1763753E-01 0.162E-03 d Force = 0.4975745E+01[ 0.500E+01, 0.496E+01] d Ewald = 0.4975891E+01-0.146E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1877250E-01 (-0.4000494E+00) number of electron 560.0000087 magnetization augmentation part 34.7464727 magnetization free energy = -0.668002051296E+03 energy without entropy= -0.668002051296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8020778E-02 (-0.9166087E-02) number of electron 560.0000087 magnetization augmentation part 34.7469971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.668010072074E+03 energy without entropy= -0.668010072074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4415795E-03 (-0.2249291E-03) number of electron 560.0000087 magnetization augmentation part 34.7463043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 1.0754 1.5391 free energy = -0.668009630495E+03 energy without entropy= -0.668009630495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1146784E-03 (-0.1330448E-03) number of electron 560.0000087 magnetization augmentation part 34.7462360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 1.8756 0.9650 0.9650 free energy = -0.668009515816E+03 energy without entropy= -0.668009515816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6906172E-05 (-0.2321991E-04) number of electron 560.0000087 magnetization augmentation part 34.7462360 magnetization free energy = -0.668009522723E+03 energy without entropy= -0.668009522723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1154 2 -38.7917 3 -38.3645 4 -38.4734 5 -38.3458 6 -38.4839 7 -38.8864 8 -38.7915 9 -42.6641 10 -42.7760 11 -43.7954 12 -43.3050 13 -44.6827 14 -43.7756 15 -43.5218 16 -43.4136 17 -98.2351 18 -97.9612 19 -98.3195 20 -98.2245 21 -99.3773 22 -98.6888 23 -97.9705 24 -98.0344 25 -97.8366 26 -97.2261 27 -96.5653 28 -97.1499 29 -96.7502 30 -96.7735 31 -97.3593 32 -96.9352 33 -78.1727 34 -77.4847 35 -77.7899 36 -77.6125 37 -78.0298 38 -77.4180 39 -77.5408 40 -77.6034 41 -77.6931 42 -78.1214 43 -78.1668 44 -78.2188 45 -77.9712 46 -77.7612 47 -77.6345 48 -77.6394 49 -79.6878 50 -79.9602 51 -78.8690 52 -78.8533 53 -77.9455 54 -78.9524 55 -78.8206 56 -77.0068 57 -78.7903 58 -78.9767 59 -79.1448 60 -77.7027 61 -77.7760 62 -78.9864 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16214 8.24184 3.65539 0.033676 0.065728 -0.017604 5.34873 7.93871 6.53567 -0.065903 -0.066527 -0.067946 5.77215 13.06857 5.72957 0.016130 -0.018453 0.057826 5.65713 2.92011 6.46520 -0.059357 0.003073 -0.021452 0.16135 -0.06649 6.27916 0.048720 0.023059 0.030751 3.75036 -0.18035 3.67124 0.038974 0.048282 -0.003864 2.81988 4.97784 3.79819 0.052816 0.031062 0.033367 2.96145 11.14384 4.25998 -0.042682 -0.008992 -0.064301 9.14230 12.12829 4.74441 -0.018279 -0.055920 -0.003276 8.91116 3.94483 5.02814 -0.039090 0.032693 0.001990 2.39490 12.94025 1.04852 -0.060256 0.012578 0.065548 1.62988 2.93665 8.40275 0.150935 0.038306 0.016572 0.75441 7.51710 0.81173 0.042255 0.071132 0.014025 2.23904 8.23311 8.11473 -0.007682 -0.005608 -0.095538 6.14904 4.63157 1.50034 -0.002424 0.015135 -0.094943 5.95169 12.79919 9.38705 -0.097778 0.252406 0.083055 8.67531 13.19573 7.80983 -0.347909 -0.103919 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-0.095523 -0.017291 0.001314 ----------------------------------------------------------------------------------- total drift: -0.070519 -0.035671 -0.063120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2283525025 eV energy without entropy= -677.2283525025 energy(sigma->0) = -677.22835250 d Force = 0.2655478E-01[ 0.239E-01, 0.293E-01] d Energy = 0.2656154E-01-0.676E-05 d Force = 0.1066690E+02[ 0.107E+02, 0.106E+02] d Ewald = 0.1066693E+02-0.235E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026562 1 .order -0.026555 -0.029257 -0.023853 (g-gl).g = 0.243E+00 g.g = 0.220E+00 gl.gl = 0.156E+00 g(Force) = 0.220E+00 g(Stress)= 0.000E+00 ortho =-0.556E-02 gamma = 1.56185 trial = 0.13851 opt step = 0.55403 (harmonic = 0.74988) maximal distance =0.02494548 next E = -677.280989 (d E = -0.07920) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2320115E-01 (-0.3589845E+01) number of electron 560.0000071 magnetization augmentation part 34.7482660 magnetization free energy = -0.667986314667E+03 energy without entropy= -0.667986314667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7362493E-01 (-0.8445206E-01) number of electron 560.0000072 magnetization augmentation part 34.7532264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.668059939594E+03 energy without entropy= -0.668059939594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4379246E-02 (-0.2116901E-02) number of electron 560.0000071 magnetization augmentation part 34.7475987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.0775 1.5034 free energy = -0.668055560348E+03 energy without entropy= -0.668055560348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1319183E-02 (-0.1275526E-02) number of electron 560.0000071 magnetization augmentation part 34.7462346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 1.8375 0.9662 0.9662 free energy = -0.668054241165E+03 energy without entropy= -0.668054241165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1298860E-03 (-0.2178431E-03) number of electron 560.0000071 magnetization augmentation part 34.7465214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.3424 1.0422 1.0422 0.8300 free energy = -0.668054111279E+03 energy without entropy= -0.668054111279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6448859E-04 (-0.5959135E-04) number of electron 560.0000071 magnetization augmentation part 34.7465214 magnetization free energy = -0.668054175768E+03 energy without entropy= -0.668054175768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1194 2 -38.7936 3 -38.3710 4 -38.4698 5 -38.3381 6 -38.4977 7 -38.8873 8 -38.7961 9 -42.6562 10 -42.7778 11 -43.7942 12 -43.3186 13 -44.7141 14 -43.7483 15 -43.5293 16 -43.4220 17 -98.2348 18 -97.9432 19 -98.3097 20 -98.2198 21 -99.3811 22 -98.6868 23 -97.9811 24 -98.0271 25 -97.8390 26 -97.2237 27 -96.5782 28 -97.1695 29 -96.7482 30 -96.7667 31 -97.3688 32 -96.9241 33 -78.1247 34 -77.5068 35 -77.7698 36 -77.6026 37 -78.0782 38 -77.3688 39 -77.5281 40 -77.5954 41 -77.7081 42 -78.0995 43 -78.1562 44 -78.1926 45 -77.9471 46 -77.7501 47 -77.6445 48 -77.6460 49 -79.6722 50 -80.0116 51 -78.8688 52 -78.8455 53 -77.9888 54 -78.9572 55 -78.8246 56 -76.9866 57 -78.7961 58 -78.9706 59 -79.1355 60 -77.7323 61 -77.7795 62 -78.9952 63 -77.7292 64 -78.9521 65 -78.5197 66 -79.1470 67 -78.6158 68 -77.4386 69 -77.7595 70 -77.9025 71 -77.5638 72 -78.9108 73 -78.3142 74 -77.5201 75 -77.5843 76 -77.1785 77 -78.9378 78 -78.8443 79 -78.7365 80 -79.6382 81 -77.7310 82 -77.1674 83 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0.00000 314 3.6432 0.00000 315 3.6826 0.00000 316 3.7136 0.00000 317 3.7409 0.00000 318 3.7850 0.00000 319 3.7962 0.00000 320 3.8548 0.00000 321 3.8695 0.00000 322 3.9001 0.00000 323 3.9293 0.00000 324 3.9545 0.00000 325 4.0115 0.00000 326 4.0488 0.00000 327 4.0874 0.00000 328 4.1005 0.00000 329 4.1241 0.00000 330 4.1400 0.00000 331 4.1659 0.00000 332 4.1982 0.00000 333 4.2285 0.00000 334 4.2570 0.00000 335 4.2991 0.00000 336 4.3200 0.00000 337 4.3365 0.00000 338 4.3499 0.00000 339 4.3849 0.00000 340 4.4255 0.00000 341 4.4535 0.00000 342 4.4727 0.00000 343 4.4954 0.00000 344 4.5111 0.00000 345 4.5592 0.00000 346 4.5868 0.00000 347 4.6105 0.00000 348 4.6161 0.00000 349 4.6318 0.00000 350 4.6478 0.00000 351 4.7072 0.00000 352 4.7192 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8600 2.00000 2 -31.6025 2.00000 3 -31.5339 2.00000 4 -31.5315 2.00000 5 -31.2211 2.00000 6 -31.1887 2.00000 7 -31.1277 2.00000 8 -31.0732 2.00000 9 -27.8201 2.00000 10 -27.1091 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251692 Edisp (eV): -9.21982 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101585.30513100607.88068************ 538.12776 287.35247 371.20984 Hartree110762.63719109997.85319************ 351.98381 131.64584 272.61780 E(xc) -2506.01447 -2507.24043 -2505.63412 0.34864 1.46799 1.61343 Local ************************206613.16397 -887.18516 -343.79772 -628.79486 n-local -668.88293 -678.07820 -679.86742 4.74610 -2.43525 -0.50312 augment 154.80957 158.25974 161.88943 0.06701 -4.09989 -0.20750 Kinetic 10192.95294 10241.03967 10265.59180 -8.79760 -70.24897 -16.10076 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71041 -10.37099 -7.80357 0.48514 0.08566 0.26816 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2739915686 eV energy without entropy= -677.2739915686 energy(sigma->0) = -677.27399157 d Force = 0.4468169E-01[ 0.178E-01, 0.716E-01] d Energy = 0.4563907E-01-0.957E-03 d Force = 0.3241939E+02[ 0.327E+02, 0.321E+02] d Ewald = 0.3242016E+02-0.764E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3707180E-02 (-0.3955977E+00) number of electron 560.0000071 magnetization augmentation part 34.7463513 magnetization free energy = -0.668050404099E+03 energy without entropy= -0.668050404099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7985097E-02 (-0.9140967E-02) number of electron 560.0000071 magnetization augmentation part 34.7471136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.668058389196E+03 energy without entropy= -0.668058389196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4399890E-03 (-0.2255636E-03) number of electron 560.0000071 magnetization augmentation part 34.7463093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 1.0643 1.5611 free energy = -0.668057949207E+03 energy without entropy= -0.668057949207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1053443E-03 (-0.1347625E-03) number of electron 560.0000071 magnetization augmentation part 34.7461361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.8892 0.9652 0.9652 free energy = -0.668057843863E+03 energy without entropy= -0.668057843863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1405795E-04 (-0.2320027E-04) number of electron 560.0000071 magnetization augmentation part 34.7461361 magnetization free energy = -0.668057857921E+03 energy without entropy= -0.668057857921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1204 2 -38.7933 3 -38.3729 4 -38.4681 5 -38.3352 6 -38.5027 7 -38.8882 8 -38.7970 9 -42.6528 10 -42.7779 11 -43.7911 12 -43.3228 13 -44.7255 14 -43.7380 15 -43.5328 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9.94167 0.42996 -0.060743 -0.089787 0.046559 0.49034 1.39196 0.48125 0.053951 -0.190202 -0.110182 0.78148 14.93320 1.29851 -0.056546 -0.022032 0.077757 2.05141 1.51980 0.59276 0.034390 -0.086990 -0.097415 1.37589 15.17290 -0.08020 0.030508 0.172260 0.078016 7.42396 1.85278 4.44175 0.031573 -0.012431 0.047374 7.74678 14.23474 3.84944 0.009848 -0.099120 0.016927 7.03951 2.77554 3.23965 -0.002339 -0.047033 0.068455 7.37194 13.12558 2.78107 0.054969 0.030542 0.079115 5.89579 -0.12773 7.06323 -0.115383 0.119402 0.007472 4.37203 -0.41090 7.26949 -0.107701 -0.014206 -0.029365 ----------------------------------------------------------------------------------- total drift: 0.000435 -0.079927 0.012120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2780097383 eV energy without entropy= -677.2780097383 energy(sigma->0) = -677.27800974 d Force = 0.3606179E-02[ 0.131E-02, 0.590E-02] d Energy = 0.4018170E-02-0.412E-03 d Force = 0.1087610E+02[ 0.109E+02, 0.108E+02] d Ewald = 0.1087613E+02-0.346E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2513391E-01 (-0.1227607E+01) number of electron 560.0000064 magnetization augmentation part 34.7463800 magnetization free energy = -0.668082977770E+03 energy without entropy= -0.668082977770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2519698E-01 (-0.2892458E-01) number of electron 560.0000064 magnetization augmentation part 34.7485108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 0.9729 free energy = -0.668108174747E+03 energy without entropy= -0.668108174747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1777297E-02 (-0.6914981E-03) number of electron 560.0000064 magnetization augmentation part 34.7460635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 1.0635 1.7599 free energy = -0.668106397450E+03 energy without entropy= -0.668106397450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5725766E-03 (-0.4430780E-03) number of electron 560.0000064 magnetization augmentation part 34.7451194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 2.0739 0.9828 0.9828 free energy = -0.668105824874E+03 energy without entropy= -0.668105824874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1300911E-04 (-0.8884245E-04) number of electron 560.0000064 magnetization augmentation part 34.7451194 magnetization free energy = -0.668105811865E+03 energy without entropy= -0.668105811865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1210 2 -38.8040 3 -38.3832 4 -38.4664 5 -38.3252 6 -38.5021 7 -38.8865 8 -38.7982 9 -42.6497 10 -42.7781 11 -43.7619 12 -43.3212 13 -44.7116 14 -43.7329 15 -43.5379 16 -43.4357 17 -98.2225 18 -97.9196 19 -98.3124 20 -98.2209 21 -99.3919 22 -98.7019 23 -97.9888 24 -98.0149 25 -97.8544 26 -97.2202 27 -96.5896 28 -97.1827 29 -96.7431 30 -96.7648 31 -97.3743 32 -96.9312 33 -78.1075 34 -77.5158 35 -77.7689 36 -77.5957 37 -78.1180 38 -77.3479 39 -77.4911 40 -77.5678 41 -77.7350 42 -78.1160 43 -78.1361 44 -78.1672 45 -77.9185 46 -77.7156 47 -77.6585 48 -77.6443 49 -79.6588 50 -79.9937 51 -78.8762 52 -78.8396 53 -78.0285 54 -78.9573 55 -78.8216 56 -76.9730 57 -78.7959 58 -78.9697 59 -79.1720 60 -77.7299 61 -77.7716 62 -79.0055 63 -77.7597 64 -78.9970 65 -78.5217 66 -79.1270 67 -78.5998 68 -77.4628 69 -77.7126 70 -77.9101 71 -77.5699 72 -78.9102 73 -78.3284 74 -77.5209 75 -77.5795 76 -77.1931 77 -78.9918 78 -78.8246 79 -78.7202 80 -79.6338 81 -77.7408 82 -77.2122 83 -78.9217 84 -78.4256 85 -78.6295 86 -78.5148 87 -42.4863 88 -43.5727 89 -42.6547 90 -44.0788 91 -42.0947 92 -42.1897 93 -42.5277 94 -42.3381 95 -41.8570 96 -42.1643 97 -41.5841 98 -42.6506 99 -42.0979 100 -40.8135 101 -41.9226 102 -40.8646 103 -42.5137 104 -42.7796 105 -41.9919 106 -41.9705 107 -43.0029 108 -42.1996 109 -41.0715 110 -41.2497 111 -41.3231 112 -43.0782 113 -42.1364 114 -41.8297 115 -42.1563 116 -41.9216 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0.067413 1.27784 5.01436 6.68758 -0.005798 0.017842 -0.061377 2.71211 8.12558 3.50190 -0.032896 0.019496 0.064352 4.16433 8.39920 3.02461 0.078829 -0.009301 0.000675 7.26931 1.08439 0.82004 -0.045788 0.038192 0.057713 7.48246 -0.41718 0.56422 0.038459 -0.017030 -0.009047 5.43345 -0.76806 9.01754 0.024493 -0.035338 -0.054987 4.99249 -0.92320 10.55515 -0.087744 -0.156906 0.049319 1.48415 2.54504 4.81953 0.016285 0.035272 0.019575 1.74524 13.60164 4.84489 -0.021478 -0.056663 -0.087488 0.63266 2.08560 3.58655 0.001500 -0.011988 0.039366 0.87408 14.15881 3.66618 -0.020807 -0.031182 0.037014 5.53882 7.06477 0.53496 0.142306 -0.082960 -0.011429 5.21853 10.17791 0.82091 -0.022854 -0.015377 0.006170 6.98833 6.64270 0.32602 0.024357 -0.024880 0.046446 6.67154 9.93853 0.43222 -0.034345 -0.074537 0.043015 0.49143 1.37977 0.47217 -0.020127 -0.177981 -0.068130 0.78230 14.93588 1.29992 -0.037200 -0.066110 0.036543 2.05113 1.51214 0.58893 0.012665 -0.104612 -0.117137 1.37206 15.18460 -0.07613 0.056595 0.194791 0.050239 7.42284 1.85173 4.44062 0.032096 -0.004301 0.045042 7.74830 14.23643 3.85220 0.010958 -0.133192 0.003757 7.03943 2.77439 3.23866 -0.026913 -0.044435 0.021455 7.37349 13.13004 2.78317 -0.011718 0.008529 -0.037374 5.89295 -0.12289 7.06866 -0.031311 0.099060 -0.062294 4.37009 -0.41443 7.27237 -0.017610 0.030085 0.011753 ----------------------------------------------------------------------------------- total drift: 0.032442 -0.113111 0.067789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3275892529 eV energy without entropy= -677.3275892528 energy(sigma->0) = -677.32758925 d Force = 0.4987828E-01[ 0.355E-01, 0.643E-01] d Energy = 0.4957951E-01 0.299E-03 d Force = 0.2943774E+02[ 0.295E+02, 0.294E+02] d Ewald = 0.2943779E+02-0.446E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049580 1 .order -0.049878 -0.064277 -0.035480 (g-gl).g = 0.189E+00 g.g = 0.250E+00 gl.gl = 0.220E+00 g(Force) = 0.250E+00 g(Stress)= 0.000E+00 ortho = 0.955E-02 gamma = 0.85791 trial = 0.24914 opt step = 0.55609 (harmonic = 0.55609) maximal distance =0.02610155 next E = -677.349744 (d E = -0.07173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1533724E-01 (-0.1861920E+01) number of electron 560.0000037 magnetization augmentation part 34.7450065 magnetization free energy = -0.668090487639E+03 energy without entropy= -0.668090487639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3846294E-01 (-0.4413394E-01) number of electron 560.0000037 magnetization augmentation part 34.7486459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.668128950577E+03 energy without entropy= -0.668128950577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2759571E-02 (-0.1051393E-02) number of electron 560.0000037 magnetization augmentation part 34.7450595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 1.0618 1.7819 free energy = -0.668126191006E+03 energy without entropy= -0.668126191006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9151175E-03 (-0.6837756E-03) number of electron 560.0000037 magnetization augmentation part 34.7436127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.0875 0.9782 0.9782 free energy = -0.668125275889E+03 energy without entropy= -0.668125275889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2727807E-04 (-0.1385573E-03) number of electron 560.0000037 magnetization augmentation part 34.7439721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.4139 1.0583 1.0583 0.8237 free energy = -0.668125248611E+03 energy without entropy= -0.668125248611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4765310E-04 (-0.3240935E-04) number of electron 560.0000037 magnetization augmentation part 34.7439721 magnetization free energy = -0.668125296264E+03 energy without entropy= -0.668125296264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1233 2 -38.8223 3 -38.3987 4 -38.4639 5 -38.3101 6 -38.4993 7 -38.8839 8 -38.8015 9 -42.6474 10 -42.7773 11 -43.7196 12 -43.3178 13 -44.6887 14 -43.7304 15 -43.5439 16 -43.4497 17 -98.2103 18 -97.8999 19 -98.3225 20 -98.2266 21 -99.3990 22 -98.7202 23 -97.9917 24 -98.0050 25 -97.8754 26 -97.2210 27 -96.5965 28 -97.1891 29 -96.7389 30 -96.7635 31 -97.3781 32 -96.9476 33 -78.0929 34 -77.5212 35 -77.7723 36 -77.5846 37 -78.1523 38 -77.3442 39 -77.4512 40 -77.5380 41 -77.7716 42 -78.1539 43 -78.1231 44 -78.1419 45 -77.8897 46 -77.6858 47 -77.6773 48 -77.6456 49 -79.6525 50 -79.9495 51 -78.8883 52 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XC(G=0): -4.2008 alpha+bet : -3.3226 Fermi energy: -3.4769343415 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.5998 2.00000 3 -31.5599 2.00000 4 -31.5390 2.00000 5 -31.2222 2.00000 6 -31.1827 2.00000 7 -31.1533 2.00000 8 -31.0455 2.00000 9 -27.8124 2.00000 10 -27.0766 2.00000 11 -26.6694 2.00000 12 -26.5919 2.00000 13 -26.5684 2.00000 14 -26.4320 2.00000 15 -26.3955 2.00000 16 -26.3565 2.00000 17 -24.5846 2.00000 18 -24.3643 2.00000 19 -24.1936 2.00000 20 -23.8855 2.00000 21 -23.7237 2.00000 22 -23.7223 2.00000 23 -23.7169 2.00000 24 -23.6825 2.00000 25 -23.6135 2.00000 26 -23.5884 2.00000 27 -23.4789 2.00000 28 -23.4647 2.00000 29 -23.4559 2.00000 30 -23.4233 2.00000 31 -23.4097 2.00000 32 -23.3166 2.00000 33 -23.2834 2.00000 34 -23.1981 2.00000 35 -23.0845 2.00000 36 -22.9915 2.00000 37 -22.9763 2.00000 38 -22.8860 2.00000 39 -22.8070 2.00000 40 -22.6903 2.00000 41 -22.5795 2.00000 42 -22.5083 2.00000 43 -22.5029 2.00000 44 -22.4935 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0.00000 294 2.7574 0.00000 295 2.8530 0.00000 296 2.9010 0.00000 297 2.9157 0.00000 298 2.9716 0.00000 299 3.0423 0.00000 300 3.0869 0.00000 301 3.1095 0.00000 302 3.1905 0.00000 303 3.2625 0.00000 304 3.3280 0.00000 305 3.3695 0.00000 306 3.3794 0.00000 307 3.4186 0.00000 308 3.4400 0.00000 309 3.4824 0.00000 310 3.5217 0.00000 311 3.5371 0.00000 312 3.5938 0.00000 313 3.6118 0.00000 314 3.6365 0.00000 315 3.6919 0.00000 316 3.7070 0.00000 317 3.7390 0.00000 318 3.7824 0.00000 319 3.7912 0.00000 320 3.8644 0.00000 321 3.8788 0.00000 322 3.8940 0.00000 323 3.9266 0.00000 324 3.9502 0.00000 325 4.0105 0.00000 326 4.0427 0.00000 327 4.0741 0.00000 328 4.1170 0.00000 329 4.1299 0.00000 330 4.1320 0.00000 331 4.1596 0.00000 332 4.1971 0.00000 333 4.2294 0.00000 334 4.2586 0.00000 335 4.2951 0.00000 336 4.3345 0.00000 337 4.3446 0.00000 338 4.3517 0.00000 339 4.3840 0.00000 340 4.4256 0.00000 341 4.4409 0.00000 342 4.4775 0.00000 343 4.4980 0.00000 344 4.5206 0.00000 345 4.5493 0.00000 346 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5.53466 -0.010453 0.018367 -0.036284 7.43195 5.16912 5.81935 0.000333 -0.077427 -0.050046 2.45644 14.97338 9.50724 0.054954 0.067634 0.119185 2.22087 1.62750 9.87921 -0.099458 -0.066109 0.038476 6.99663 11.16528 9.94541 0.099203 -0.095968 -0.163316 7.31572 5.99377 9.41414 0.075573 0.111112 -0.051976 0.79006 11.01046 5.99724 0.026611 -0.048553 0.087722 0.76280 5.18267 5.84242 -0.061958 -0.047877 -0.027579 3.29942 7.98433 2.72388 -0.133845 0.036545 0.130941 4.20189 3.99241 1.49547 -0.079291 -0.021183 -0.018677 4.12990 11.85812 1.33573 0.100712 -0.140676 0.058291 8.23044 4.39760 1.34783 -0.052208 -0.077198 -0.133802 8.57076 11.21099 1.10641 -0.165046 0.045107 -0.074357 0.88747 5.50268 1.36425 0.066406 0.101062 -0.058068 1.38489 11.37411 1.51330 -0.190631 -0.109039 0.017382 8.51091 6.80711 1.32376 0.355521 -0.017451 0.055936 0.29086 9.21077 1.50722 0.103924 0.124984 0.075457 3.97823 1.52448 1.31267 -0.141015 -0.077388 0.013756 3.91247 14.20020 1.45382 0.077250 0.031029 0.118675 6.10656 2.63730 1.88003 0.008503 0.009672 -0.058154 6.20249 13.24220 1.46813 0.168391 -0.020659 0.010760 9.07630 5.49415 3.34962 0.082901 0.022109 0.025702 9.52434 10.69717 3.32177 0.021580 0.075676 -0.110006 4.25392 2.58104 3.50446 0.010088 -0.021091 -0.076830 4.73361 13.01997 3.41223 0.028798 0.059063 -0.076302 7.92534 0.44778 0.48246 -0.090861 0.077486 -0.012202 5.52034 -1.36303 9.87960 0.052851 -0.036901 -0.092098 0.84965 2.88479 4.13212 0.000814 0.060307 -0.007030 1.17922 13.28624 4.07092 -0.000079 0.163286 0.028143 6.07225 6.30102 0.23180 -0.114596 -0.144944 -0.025621 5.80696 9.47613 0.46653 -0.001634 -0.010475 0.002204 1.32967 1.20427 -0.01235 0.207119 -0.103140 -0.000616 1.14955 14.43538 0.51569 -0.138026 0.001969 0.080759 7.50401 2.78792 4.12008 0.020715 -0.034145 -0.028144 7.88420 13.28739 3.62393 0.064661 0.224157 0.249678 5.16033 -0.03060 7.73707 -0.236510 -0.089730 0.121818 -0.32021 7.84744 8.50638 0.056640 0.022106 -0.037806 0.24903 8.25440 9.94464 -0.003736 -0.068064 -0.017904 3.01650 8.12236 1.21335 -0.128059 -0.004491 -0.119979 3.24880 7.56189 -0.29042 -0.034538 -0.031318 -0.080850 6.87236 10.50469 4.99556 0.029623 0.014766 -0.017280 6.83981 5.49080 5.08574 -0.004078 0.010661 -0.030227 7.88118 10.28537 6.19682 0.008896 -0.037515 0.021212 7.73476 5.96880 6.31115 -0.002370 0.043899 0.077423 2.93756 14.34235 8.93870 -0.031479 0.034920 -0.095410 2.64767 0.77283 9.60231 0.045439 -0.060699 -0.036237 1.51473 14.74816 9.33828 -0.073994 -0.064152 -0.082919 1.30639 1.29583 10.03956 0.058921 0.147461 0.106592 7.82933 11.19576 9.39422 0.051715 0.141151 0.110409 7.94296 5.26521 9.23873 0.071012 -0.080070 -0.024203 6.45609 10.42538 9.53360 -0.130321 0.110472 0.100604 6.44911 5.55125 9.48116 -0.073260 -0.038877 -0.075395 0.93576 10.03934 5.93432 -0.014666 0.062650 -0.004285 0.56918 6.14012 5.86139 -0.022485 0.059669 -0.025664 0.54832 11.21246 6.94325 -0.023042 0.025933 -0.041903 1.27923 5.01237 6.68724 0.020660 0.012650 -0.006273 2.70803 8.12529 3.50124 0.085212 -0.012228 -0.132103 4.16555 8.39284 3.02528 0.001084 -0.041797 -0.047089 7.27021 1.08790 0.82194 -0.027630 0.027677 0.049248 7.47740 -0.41329 0.56153 0.041586 -0.027539 -0.010855 5.42939 -0.76870 9.02648 0.064431 -0.056597 -0.053145 4.97776 -0.93322 10.55341 -0.185456 -0.085268 0.198623 1.48522 2.54502 4.82316 0.001408 0.044883 0.009157 1.74843 13.60168 4.84562 -0.035254 -0.069174 -0.088565 0.63396 2.08195 3.59192 -0.003570 -0.018226 0.028808 0.87439 14.15853 3.66694 0.011778 -0.122335 0.081877 5.54844 7.07223 0.52868 0.038255 0.063222 0.038443 5.21883 10.17747 0.82529 -0.038432 -0.001752 0.008005 6.99142 6.64319 0.32918 0.233956 0.055259 0.060236 6.67031 9.93465 0.43501 -0.001163 -0.057930 0.039177 0.49277 1.36474 0.46098 -0.102272 -0.163974 -0.024358 0.78331 14.93918 1.30167 -0.011424 -0.122232 -0.015641 2.05080 1.50271 0.58421 -0.020832 -0.133792 -0.151103 1.36734 15.19900 -0.07112 0.088609 0.216970 0.020371 7.42146 1.85043 4.43924 0.033297 0.003138 0.042402 7.75018 14.23852 3.85561 0.013328 -0.175403 -0.012245 7.03933 2.77296 3.23744 -0.057649 -0.042655 -0.037136 7.37539 13.13554 2.78575 -0.098503 -0.019135 -0.188031 5.88945 -0.11692 7.07536 0.074729 0.073871 -0.150425 4.36770 -0.41879 7.27592 0.090829 0.082652 0.061125 ----------------------------------------------------------------------------------- total drift: -0.008186 -0.013764 0.100922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3491672962 eV energy without entropy= -677.3491672962 energy(sigma->0) = -677.34916730 d Force = 0.2163100E-01[-0.450E-03, 0.437E-01] d Energy = 0.2157804E-01 0.530E-04 d Force = 0.3642201E+02[ 0.365E+02, 0.363E+02] d Ewald = 0.3642215E+02-0.137E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1628899E-01 (-0.1299190E+01) number of electron 560.0000020 magnetization augmentation part 34.7413181 magnetization free energy = -0.668141537604E+03 energy without entropy= -0.668141537604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2662779E-01 (-0.3018895E-01) number of electron 560.0000020 magnetization augmentation part 34.7451025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 0.9562 free energy = -0.668168165392E+03 energy without entropy= -0.668168165392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1749092E-02 (-0.7155381E-03) number of electron 560.0000020 magnetization augmentation part 34.7425097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 1.0408 1.7793 free energy = -0.668166416300E+03 energy without entropy= -0.668166416300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6011514E-03 (-0.4875737E-03) number of electron 560.0000020 magnetization augmentation part 34.7410710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.0902 0.9552 0.9552 free energy = -0.668165815149E+03 energy without entropy= -0.668165815149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2073092E-04 (-0.9249395E-04) number of electron 560.0000020 magnetization augmentation part 34.7410710 magnetization free energy = -0.668165794418E+03 energy without entropy= -0.668165794418E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1355 2 -38.8201 3 -38.3971 4 -38.4655 5 -38.3136 6 -38.4991 7 -38.8866 8 -38.8084 9 -42.6537 10 -42.7853 11 -43.7244 12 -43.3287 13 -44.6766 14 -43.7270 15 -43.5605 16 -43.4353 17 -98.2012 18 -97.8888 19 -98.3213 20 -98.2327 21 -99.4158 22 -98.7256 23 -97.9945 24 -98.0038 25 -97.8873 26 -97.2214 27 -96.5998 28 -97.2046 29 -96.7377 30 -96.7570 31 -97.3951 32 -96.9547 33 -78.1168 34 -77.5134 35 -77.7508 36 -77.5735 37 -78.0959 38 -77.3200 39 -77.4896 40 -77.5416 41 -77.7185 42 -78.1454 43 -78.1416 44 -78.1706 45 -77.9100 46 -77.6819 47 -77.6643 48 -77.6551 49 -79.6460 50 -79.9233 51 -78.8907 52 -78.8364 53 -78.0854 54 -78.9564 55 -78.7946 56 -76.9528 57 -78.8005 58 -78.9837 59 -79.2570 60 -77.7183 61 -77.7685 62 -79.0284 63 -77.7853 64 -79.0313 65 -78.5142 66 -79.1238 67 -78.6274 68 -77.4728 69 -77.6646 70 -77.9442 71 -77.5745 72 -78.9252 73 -78.3438 74 -77.5070 75 -77.5757 76 -77.2193 77 -79.0499 78 -78.7939 79 -78.7138 80 -79.6431 81 -77.7579 82 -77.2890 83 -78.8450 84 -78.4340 85 -78.6449 86 -78.5212 87 -42.4690 88 -43.5799 89 -42.3840 90 -43.9499 91 -42.1109 92 -42.1919 93 -42.5411 94 -42.3608 95 -41.9427 96 -42.1383 97 -41.6242 98 -42.6455 99 -42.0587 100 -40.8096 101 -41.9265 102 -40.8662 103 -42.5254 104 -42.8243 105 -41.9572 106 -42.0056 107 -43.0215 108 -42.2019 109 -41.0950 110 -41.2671 111 -41.3567 112 -43.1371 113 -42.0953 114 -41.8442 115 -42.1256 116 -41.8999 117 -43.3630 118 -41.3981 119 -43.0461 120 -41.6774 121 -41.1297 122 -41.9765 123 -41.0160 124 -42.0642 125 -41.8174 126 -42.2201 127 -41.6541 128 -41.6977 129 -41.9082 130 -41.8685 E-fermi : -3.3579 XC(G=0): -4.2033 alpha+bet : -3.3226 Fermi energy: -3.3578836637 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8760 2.00000 2 -31.6027 2.00000 3 -31.5576 2.00000 4 -31.5457 2.00000 5 -31.2219 2.00000 6 -31.1841 2.00000 7 -31.1509 2.00000 8 -31.0491 2.00000 9 -27.8083 2.00000 10 -27.0730 2.00000 11 -26.6472 2.00000 12 -26.6051 2.00000 13 -26.5738 2.00000 14 -26.4224 2.00000 15 -26.3952 2.00000 16 -26.3541 2.00000 17 -24.5298 2.00000 18 -24.3754 2.00000 19 -24.1886 2.00000 20 -23.8784 2.00000 21 -23.7356 2.00000 22 -23.7302 2.00000 23 -23.7263 2.00000 24 -23.6843 2.00000 25 -23.6160 2.00000 26 -23.6072 2.00000 27 -23.4800 2.00000 28 -23.4478 2.00000 29 -23.4272 2.00000 30 -23.4127 2.00000 31 -23.4106 2.00000 32 -23.3315 2.00000 33 -23.2822 2.00000 34 -23.2091 2.00000 35 -23.0932 2.00000 36 -22.9999 2.00000 37 -22.9873 2.00000 38 -22.8377 2.00000 39 -22.8238 2.00000 40 -22.7133 2.00000 41 -22.6068 2.00000 42 -22.4977 2.00000 43 -22.4772 2.00000 44 -22.4685 2.00000 45 -22.4466 2.00000 46 -22.4372 2.00000 47 -22.4185 2.00000 48 -22.3971 2.00000 49 -22.3691 2.00000 50 -22.3515 2.00000 51 -22.3470 2.00000 52 -22.3309 2.00000 53 -22.3008 2.00000 54 -22.2312 2.00000 55 -22.1965 2.00000 56 -22.0964 2.00000 57 -21.9828 2.00000 58 -21.9289 2.00000 59 -21.9063 2.00000 60 -21.8946 2.00000 61 -21.8527 2.00000 62 -21.6159 2.00000 63 -17.5112 2.00000 64 -17.1100 2.00000 65 -16.8967 2.00000 66 -16.8834 2.00000 67 -16.7524 2.00000 68 -16.3985 2.00000 69 -16.3386 2.00000 70 -16.2495 2.00000 71 -15.4024 2.00000 72 -15.3855 2.00000 73 -15.3507 2.00000 74 -15.1515 2.00000 75 -15.1352 2.00000 76 -15.1245 2.00000 77 -15.0970 2.00000 78 -15.0786 2.00000 79 -15.0733 2.00000 80 -15.0557 2.00000 81 -15.0269 2.00000 82 -14.9859 2.00000 83 -14.7602 2.00000 84 -14.7428 2.00000 85 -14.7348 2.00000 86 -14.7081 2.00000 87 -14.7067 2.00000 88 -14.6835 2.00000 89 -14.6770 2.00000 90 -14.6676 2.00000 91 -14.6604 2.00000 92 -14.5795 2.00000 93 -14.5605 2.00000 94 -14.5261 2.00000 95 -13.4735 2.00000 96 -13.1904 2.00000 97 -12.6217 2.00000 98 -12.5851 2.00000 99 -12.5183 2.00000 100 -12.4839 2.00000 101 -12.1556 2.00000 102 -12.1354 2.00000 103 -11.9702 2.00000 104 -11.9630 2.00000 105 -11.9115 2.00000 106 -11.5822 2.00000 107 -11.5477 2.00000 108 -11.5208 2.00000 109 -11.4776 2.00000 110 -11.3659 2.00000 111 -11.3002 2.00000 112 -11.1842 2.00000 113 -11.1644 2.00000 114 -11.1400 2.00000 115 -11.0827 2.00000 116 -11.0713 2.00000 117 -10.9670 2.00000 118 -10.9271 2.00000 119 -10.8673 2.00000 120 -10.7937 2.00000 121 -10.7493 2.00000 122 -10.7419 2.00000 123 -10.6278 2.00000 124 -10.5566 2.00000 125 -10.4833 2.00000 126 -10.3232 2.00000 127 -10.2151 2.00000 128 -10.1524 2.00000 129 -10.0518 2.00000 130 -9.9521 2.00000 131 -9.9192 2.00000 132 -9.9044 2.00000 133 -9.8124 2.00000 134 -9.7762 2.00000 135 -9.7465 2.00000 136 -9.6186 2.00000 137 -9.6069 2.00000 138 -9.5791 2.00000 139 -9.5435 2.00000 140 -9.5325 2.00000 141 -9.3830 2.00000 142 -9.3791 2.00000 143 -9.3374 2.00000 144 -9.3093 2.00000 145 -9.2917 2.00000 146 -9.2902 2.00000 147 -9.2657 2.00000 148 -9.2035 2.00000 149 -9.1578 2.00000 150 -9.0840 2.00000 151 -8.9930 2.00000 152 -8.9765 2.00000 153 -8.9403 2.00000 154 -8.8925 2.00000 155 -8.8498 2.00000 156 -8.6356 2.00000 157 -8.5840 2.00000 158 -8.5484 2.00000 159 -8.5186 2.00000 160 -8.3789 2.00000 161 -8.3167 2.00000 162 -8.2304 2.00000 163 -8.1818 2.00000 164 -8.1068 2.00000 165 -8.0575 2.00000 166 -7.8287 2.00000 167 -7.5764 2.00000 168 -7.4321 2.00000 169 -7.3998 2.00000 170 -7.3045 2.00000 171 -7.2452 2.00000 172 -7.2043 2.00000 173 -7.1599 2.00000 174 -7.1246 2.00000 175 -7.1012 2.00000 176 -7.0250 2.00000 177 -7.0042 2.00000 178 -6.9607 2.00000 179 -6.8712 2.00000 180 -6.8435 2.00000 181 -6.8037 2.00000 182 -6.7813 2.00000 183 -6.7606 2.00000 184 -6.7268 2.00000 185 -6.7079 2.00000 186 -6.6738 2.00000 187 -6.6648 2.00000 188 -6.6546 2.00000 189 -6.6379 2.00000 190 -6.5605 2.00000 191 -6.5190 2.00000 192 -6.4778 2.00000 193 -6.4438 2.00000 194 -6.4144 2.00000 195 -6.3891 2.00000 196 -6.3581 2.00000 197 -6.3309 2.00000 198 -6.2920 2.00000 199 -6.2740 2.00000 200 -6.2577 2.00000 201 -6.2363 2.00000 202 -6.1987 2.00000 203 -6.1540 2.00000 204 -6.1387 2.00000 205 -6.1327 2.00000 206 -6.1075 2.00000 207 -6.0945 2.00000 208 -6.0509 2.00000 209 -6.0213 2.00000 210 -6.0079 2.00000 211 -5.9978 2.00000 212 -5.9896 2.00000 213 -5.9408 2.00000 214 -5.9360 2.00000 215 -5.9152 2.00000 216 -5.8904 2.00000 217 -5.8802 2.00000 218 -5.7958 2.00000 219 -5.7552 2.00000 220 -5.7462 2.00000 221 -5.7341 2.00000 222 -5.7058 2.00000 223 -5.6350 2.00000 224 -5.6182 2.00000 225 -5.5938 2.00000 226 -5.5505 2.00000 227 -5.5245 2.00000 228 -5.5154 2.00000 229 -5.5011 2.00000 230 -5.4683 2.00000 231 -5.4303 2.00000 232 -5.3893 2.00000 233 -5.3278 2.00000 234 -5.3120 2.00000 235 -5.2901 2.00000 236 -5.1402 2.00000 237 -5.1136 2.00000 238 -5.0235 2.00000 239 -5.0112 2.00000 240 -4.9882 2.00000 241 -4.9770 2.00000 242 -4.9044 2.00000 243 -4.8742 2.00000 244 -4.8403 2.00000 245 -4.8315 2.00000 246 -4.7293 2.00000 247 -4.7027 2.00000 248 -4.6515 2.00000 249 -4.6354 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16025 8.24706 3.66163 0.058461 0.064353 -0.036459 5.34046 7.93442 6.52407 -0.016159 -0.057777 -0.067738 5.77989 13.03551 5.74978 -0.012500 0.033429 -0.006489 5.64797 2.90031 6.46008 -0.037168 0.034936 -0.007294 0.17737 -0.06745 6.29383 0.007536 0.004958 0.014152 3.76843 -0.17066 3.67471 0.040402 0.034570 -0.017327 2.82775 4.97894 3.82877 0.026277 0.017925 0.013920 2.94918 11.13862 4.22786 -0.023960 -0.016586 -0.033104 9.14464 12.12440 4.74122 -0.029216 0.046175 0.064084 8.90421 3.94492 5.01988 -0.027420 -0.029342 0.064642 2.38515 12.95808 1.04727 -0.052827 0.188812 -0.065163 1.66303 2.93845 8.40244 -0.097512 0.005658 0.036336 0.75930 7.51089 0.80716 -0.026484 -0.008654 0.014385 2.22407 8.24184 8.09670 0.018489 -0.136255 -0.003354 6.13791 4.64680 1.49832 -0.043046 0.135714 -0.089965 5.95052 12.82479 9.42323 -0.039350 -0.088281 -0.031399 8.66560 13.19705 7.81600 0.128157 -0.050836 -0.012782 8.63980 2.61849 8.07919 0.021146 -0.036113 -0.036968 4.12771 10.66084 8.13037 0.055792 0.137928 0.093506 3.67603 5.39499 7.85384 -0.124767 -0.147714 0.038367 -0.52728 5.48060 1.87336 -0.178367 0.020188 0.084821 0.09634 10.67392 1.83044 0.016124 -0.028861 -0.042997 4.56665 2.62927 2.05730 -0.069320 0.061035 0.026114 4.82830 13.08050 1.93235 -0.108474 0.110093 -0.067991 2.09628 8.16125 5.64779 -0.062901 0.057187 0.033506 8.35682 8.04746 6.71341 0.014396 -0.016192 -0.055216 2.95223 14.29104 6.27435 0.020507 -0.002745 0.023261 2.63158 1.99034 6.42410 -0.017529 -0.010387 0.005703 6.75696 -0.04777 5.10333 -0.010483 -0.021750 -0.052435 0.57043 -0.01214 3.10289 0.025079 -0.034093 0.019867 5.83795 6.04837 3.43563 -0.001421 -0.067735 0.011034 5.51917 9.59611 3.90899 0.031030 0.001971 -0.090896 4.27402 11.96567 8.86962 -0.037898 0.139851 0.121325 4.61620 4.64703 8.67893 -0.013966 0.079529 -0.084227 9.05920 11.81134 8.20743 -0.049693 -0.153962 0.074193 9.34755 3.86083 8.56808 0.097640 0.078117 -0.070322 7.16638 13.33186 7.99916 -0.032854 0.024130 0.049299 7.29318 2.46426 8.59159 -0.017803 0.035358 0.053940 9.34834 14.22100 8.59531 0.097024 0.170609 0.056117 9.57857 1.50971 8.47852 -0.025940 -0.062112 -0.078998 5.21453 9.74296 8.56616 -0.025683 -0.091454 -0.085464 3.55341 6.82787 8.34120 -0.089653 0.039077 -0.039767 2.79753 10.05077 8.51632 0.227283 0.106317 -0.112618 2.27785 4.79447 8.00710 -0.029012 -0.009925 0.051291 8.92558 13.39321 6.35287 -0.083247 -0.044292 -0.107686 8.63857 2.64034 6.56532 0.029721 -0.016990 0.012094 4.17975 10.90982 6.68236 -0.012305 -0.219738 0.066340 4.03080 5.40693 6.41641 0.072241 0.006518 0.143547 0.50815 7.95439 9.05835 0.078621 -0.022443 -0.020713 2.58670 7.98784 0.27022 0.408674 -0.043410 0.294484 7.59207 10.94757 5.53274 0.012391 0.003833 -0.012771 7.42804 5.16752 5.81854 0.043527 -0.059183 -0.017259 2.45647 14.97515 9.50876 -0.021429 0.060750 0.102419 2.22231 1.62705 9.88145 -0.049543 -0.057521 0.007854 6.99806 11.16572 9.95038 0.090515 0.015284 -0.089680 7.31715 5.99269 9.40991 0.054298 0.069417 -0.057522 0.79195 11.00954 5.99655 0.005169 0.012242 0.116714 0.76223 5.18193 5.84406 -0.058256 -0.069368 -0.037498 3.29580 7.98326 2.72118 -0.001764 0.066724 0.132132 4.19814 3.99598 1.49593 -0.045806 -0.014949 -0.018701 4.12812 11.85935 1.33375 0.073335 -0.099814 0.044013 8.22334 4.40000 1.34381 0.005467 0.013084 -0.072688 8.56597 11.20202 1.10325 0.024906 -0.091082 0.058292 0.88636 5.50080 1.36173 -0.036142 0.067113 -0.021794 1.38032 11.37837 1.50896 -0.137984 -0.089602 -0.006993 8.51641 6.81061 1.32732 0.256460 -0.014649 0.066860 0.29955 9.20878 1.51060 0.110181 0.099225 0.100753 3.97540 1.52616 1.31414 -0.084427 0.032356 0.079529 3.91258 14.20450 1.45211 0.059422 0.002341 0.104415 6.10410 2.64038 1.87676 0.055264 0.019743 -0.058413 6.20276 13.24425 1.46784 0.044162 -0.034109 0.040704 9.07708 5.49203 3.35069 0.057857 0.013053 -0.002706 9.52814 10.70124 3.32109 0.022836 0.025761 -0.123759 4.25523 2.58569 3.50463 0.028521 -0.014385 -0.057097 4.73085 13.02129 3.40957 0.020063 0.054073 -0.050519 7.92451 0.45007 0.48535 -0.082566 0.058850 -0.003359 5.52235 -1.36416 9.88615 -0.040066 0.065750 -0.004375 0.84982 2.88430 4.13409 0.018283 0.043089 0.001156 1.17909 13.28664 4.07440 -0.031079 0.083128 -0.024754 6.07533 6.30557 0.22961 0.031731 -0.158286 -0.025351 5.80554 9.47527 0.46902 -0.048962 -0.037461 -0.000497 1.33466 1.18284 -0.01406 -0.012620 -0.154113 -0.026775 1.14900 14.44058 0.51512 -0.100545 0.078516 -0.018098 7.50306 2.78615 4.11727 0.041197 -0.024475 0.005600 7.88664 13.29267 3.62533 0.034414 -0.022663 0.088192 5.15566 -0.03099 7.74247 -0.076729 -0.084643 0.060001 -0.32184 7.85112 8.50533 0.072369 0.024622 -0.017588 0.25197 8.24697 9.94632 -0.026249 -0.050890 0.032332 3.01978 8.12005 1.21269 -0.266017 -0.031399 -0.314322 3.25094 7.56202 -0.29759 -0.133813 0.014725 -0.025463 6.87409 10.50299 4.99398 0.022597 0.010285 -0.019263 6.84001 5.49170 5.08312 -0.019010 0.012344 -0.039719 7.88250 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-0.056598 4.96337 -0.94239 10.55502 -0.121513 -0.130078 0.124087 1.48608 2.54567 4.82615 -0.016761 0.058221 -0.006572 1.75042 13.60068 4.84487 0.002491 -0.041038 -0.027742 0.63494 2.07879 3.59658 -0.002573 -0.003311 0.030372 0.87482 14.15647 3.66876 -0.001198 -0.075529 0.067806 5.55660 7.07906 0.52431 -0.018596 0.128010 0.057010 5.21849 10.17709 0.82886 -0.030289 -0.005372 0.002123 6.99736 6.64440 0.33257 0.163415 0.022944 0.043872 6.66933 9.93073 0.43780 0.043954 -0.028035 0.039408 0.49230 1.35044 0.45179 -0.010494 -0.178622 -0.070292 0.78394 14.93995 1.30281 -0.033689 -0.111405 0.020039 2.05022 1.49327 0.57823 0.085600 -0.096795 -0.058808 1.36495 15.21361 -0.06686 0.074357 0.131791 0.092479 7.42088 1.84945 4.43878 0.031480 0.000717 0.037593 7.75186 14.23754 3.85811 -0.018399 0.054163 0.038099 7.03838 2.77120 3.23591 -0.067282 -0.042883 -0.063131 7.37541 13.13959 2.78498 -0.044734 0.003291 -0.087521 5.88781 -0.11112 7.07839 -0.019268 0.074089 -0.060279 4.36718 -0.42098 7.27963 0.035705 0.055766 0.029284 ----------------------------------------------------------------------------------- total drift: -0.044522 0.032286 0.148329 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3921191498 eV energy without entropy= -677.3921191498 energy(sigma->0) = -677.39211915 d Force = 0.4304637E-01[ 0.317E-01, 0.544E-01] d Energy = 0.4295185E-01 0.945E-04 d Force = 0.2444016E+02[ 0.245E+02, 0.244E+02] d Ewald = 0.2444040E+02-0.236E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042952 1 .order -0.043046 -0.054419 -0.031674 (g-gl).g = 0.195E+00 g.g = 0.176E+00 gl.gl = 0.250E+00 g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho =-0.147E-02 gamma = 0.77941 trial = 0.31053 opt step = 0.74296 (harmonic = 0.74296) maximal distance =0.03495724 next E = -677.414268 (d E = -0.06510) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3234953E-01 (-0.2512772E+01) number of electron 560.0000031 magnetization augmentation part 34.7371703 magnetization free energy = -0.668133465615E+03 energy without entropy= -0.668133465615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5235644E-01 (-0.5948986E-01) number of electron 560.0000031 magnetization augmentation part 34.7437099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.668185822056E+03 energy without entropy= -0.668185822056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3516961E-02 (-0.1412648E-02) number of electron 560.0000031 magnetization augmentation part 34.7390567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0352 1.7838 free energy = -0.668182305096E+03 energy without entropy= -0.668182305096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1246962E-02 (-0.9945448E-03) number of electron 560.0000031 magnetization augmentation part 34.7366385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.0761 0.9528 0.9528 free energy = -0.668181058134E+03 energy without entropy= -0.668181058134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8831867E-04 (-0.1889095E-03) number of electron 560.0000031 magnetization augmentation part 34.7372560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.3803 1.0288 1.0288 0.8322 free energy = -0.668180969815E+03 energy without entropy= -0.668180969815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4011913E-04 (-0.5473511E-04) number of electron 560.0000031 magnetization augmentation part 34.7372560 magnetization free energy = -0.668181009934E+03 energy without entropy= -0.668181009934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1557 2 -38.8126 3 -38.3916 4 -38.4694 5 -38.3236 6 -38.5010 7 -38.8929 8 -38.8187 9 -42.6626 10 -42.8009 11 -43.7338 12 -43.3481 13 -44.6623 14 -43.7205 15 -43.5878 16 -43.4064 17 -98.1892 18 -97.8764 19 -98.3133 20 -98.2408 21 -99.4418 22 -98.7338 23 -97.9997 24 -98.0003 25 -97.9042 26 -97.2203 27 -96.6055 28 -97.2289 29 -96.7361 30 -96.7498 31 -97.4211 32 -96.9639 33 -78.1424 34 -77.5016 35 -77.7217 36 -77.5556 37 -78.0118 38 -77.2887 39 -77.5447 40 -77.5479 41 -77.6537 42 -78.1400 43 -78.1517 44 -78.2115 45 -77.9289 46 -77.6831 47 -77.6419 48 -77.6661 49 -79.6342 50 -79.8957 51 -78.8920 52 -78.8379 53 -78.1308 54 -78.9621 55 -78.7502 56 -76.9288 57 -78.8056 58 -79.0017 59 -79.3069 60 -77.7257 61 -77.7786 62 -79.0626 63 -77.7406 64 -79.0091 65 -78.5186 66 -79.1584 67 -78.6851 68 -77.4464 69 -77.6807 70 -77.9755 71 -77.5418 72 -78.9642 73 -78.3497 74 -77.5139 75 -77.5692 76 -77.2336 77 -79.0730 78 -78.7792 79 -78.7240 80 -79.6593 81 -77.7650 82 -77.3498 83 -78.8042 84 -78.4439 85 -78.6377 86 -78.5191 87 -42.4464 88 -43.5860 89 -42.2782 90 -43.8832 91 -42.1181 92 -42.1965 93 -42.5291 94 -42.3544 95 -41.9880 96 -42.1145 97 -41.6377 98 -42.6748 99 -42.0236 100 -40.7774 101 -41.9060 102 -40.8261 103 -42.5496 104 -42.8468 105 -41.9477 106 -42.0391 107 -43.0797 108 -42.1998 109 -41.1185 110 -41.2711 111 -41.3678 112 -43.1046 113 -42.0745 114 -41.8861 115 -42.1031 116 -41.9300 117 -43.3976 118 -41.4041 119 -43.0353 120 -41.6940 121 -41.1373 122 -41.9778 123 -41.1039 124 -41.9390 125 -41.8247 126 -42.3077 127 -41.6882 128 -41.6364 129 -41.8525 130 -41.8987 E-fermi : -3.3571 XC(G=0): -4.2055 alpha+bet : -3.3226 Fermi energy: -3.3570972419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8962 2.00000 2 -31.6092 2.00000 3 -31.5558 2.00000 4 -31.5498 2.00000 5 -31.2235 2.00000 6 -31.1879 2.00000 7 -31.1445 2.00000 8 -31.0592 2.00000 9 -27.8061 2.00000 10 -27.0701 2.00000 11 -26.6273 2.00000 12 -26.6101 2.00000 13 -26.5817 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4108800145 eV energy without entropy= -677.4108800145 energy(sigma->0) = -677.41088001 d Force = 0.1873135E-01[-0.665E-02, 0.441E-01] d Energy = 0.1876086E-01-0.295E-04 d Force = 0.3430948E+02[ 0.345E+02, 0.342E+02] d Ewald = 0.3431020E+02-0.728E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1728899E-01 (-0.7399426E+00) number of electron 560.0000022 magnetization augmentation part 34.7386106 magnetization free energy = -0.668198258806E+03 energy without entropy= -0.668198258806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1491347E-01 (-0.1679433E-01) number of electron 560.0000022 magnetization augmentation part 34.7389159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 0.9037 free energy = -0.668213172275E+03 energy without entropy= -0.668213172275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7497526E-03 (-0.4004700E-03) number of electron 560.0000022 magnetization augmentation part 34.7380081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 1.0570 1.5872 free energy = -0.668212422522E+03 energy without entropy= -0.668212422522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2387096E-03 (-0.2621109E-03) number of electron 560.0000022 magnetization augmentation part 34.7377629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.9873 0.9320 0.9320 free energy = -0.668212183812E+03 energy without entropy= -0.668212183812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1430178E-04 (-0.4628100E-04) number of electron 560.0000022 magnetization augmentation part 34.7377629 magnetization free energy = -0.668212198114E+03 energy without entropy= -0.668212198114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1593 2 -38.8087 3 -38.3901 4 -38.4721 5 -38.3194 6 -38.5030 7 -38.8941 8 -38.8182 9 -42.6577 10 -42.7994 11 -43.7390 12 -43.3529 13 -44.6604 14 -43.7067 15 -43.5966 16 -43.3979 17 -98.1911 18 -97.8720 19 -98.3030 20 -98.2423 21 -99.4482 22 -98.7298 23 -98.0055 24 -97.9955 25 -97.9051 26 -97.2158 27 -96.6083 28 -97.2365 29 -96.7361 30 -96.7469 31 -97.4322 32 -96.9574 33 -78.1470 34 -77.5111 35 -77.7324 36 -77.5507 37 -78.0086 38 -77.2873 39 -77.5284 40 -77.5429 41 -77.6414 42 -78.1293 43 -78.1333 44 -78.2234 45 -77.9322 46 -77.6756 47 -77.6299 48 -77.6635 49 -79.6265 50 -79.9047 51 -78.8905 52 -78.8317 53 -78.1432 54 -78.9616 55 -78.7332 56 -76.9179 57 -78.8066 58 -79.0040 59 -79.3098 60 -77.7284 61 -77.7698 62 -79.0765 63 -77.7585 64 -78.9990 65 -78.5107 66 -79.1686 67 -78.6784 68 -77.4639 69 -77.6905 70 -77.9745 71 -77.5400 72 -78.9740 73 -78.3396 74 -77.5193 75 -77.5549 76 -77.2434 77 -79.0762 78 -78.7696 79 -78.7241 80 -79.6708 81 -77.7705 82 -77.3793 83 -78.7868 84 -78.4414 85 -78.6319 86 -78.5206 87 -42.4395 88 -43.5670 89 -42.3098 90 -43.9084 91 -42.1155 92 -42.1819 93 -42.5271 94 -42.3461 95 -41.9863 96 -42.1009 97 -41.6424 98 -42.6852 99 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XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101406.61236100462.86141************ 578.49637 286.09219 385.74976 Hartree110577.40934109851.14593************ 376.94422 124.62458 274.60766 E(xc) -2505.75991 -2506.99505 -2505.45654 0.36809 1.44682 1.70354 Local ************************206257.51620 -950.69461 -334.62319 -641.93800 n-local -668.10311 -678.12918 -679.15766 5.19523 -2.10016 -0.26426 augment 154.63444 158.33119 161.91991 -0.07065 -4.14804 -0.46860 Kinetic 10189.22395 10241.74897 10264.13645 -11.46641 -71.33632 -20.51169 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.66627 -10.36849 -7.80483 0.47227 0.08122 0.32621 ------------------------------------------------------------------------------------- Total 0.71743 -6.35381 -2.85253 -0.75548 0.03709 -0.79539 in kB 0.32418 -2.87102 -1.28894 -0.34137 0.01676 -0.35940 external pressure = -1.28 kB Pullay stress = 0.00 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9.92246 0.44404 0.063143 -0.004842 0.042791 0.49218 1.31842 0.43117 0.088830 -0.193269 -0.112537 0.78482 14.94092 1.30574 -0.077912 -0.087392 0.083552 2.05055 1.47278 0.56584 0.167821 -0.073120 0.017040 1.36025 15.24499 -0.05644 0.062957 0.023591 0.191470 7.41982 1.84734 4.43803 0.028531 -0.004051 0.030477 7.75498 14.23821 3.86427 -0.055159 0.311571 0.098470 7.03578 2.76714 3.23196 -0.068819 -0.040627 -0.075944 7.37565 13.14851 2.78365 0.036806 0.034474 0.069216 5.88326 -0.09819 7.08530 -0.158493 0.062673 0.081113 4.36578 -0.42553 7.28747 -0.055750 0.009624 -0.024656 ----------------------------------------------------------------------------------- total drift: -0.133343 -0.050342 0.009518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4433589674 eV energy without entropy= -677.4433589674 energy(sigma->0) = -677.44335897 d Force = 0.3213970E-01[ 0.286E-01, 0.357E-01] d Energy = 0.3247895E-01-0.339E-03 d Force = 0.1383821E+02[ 0.139E+02, 0.138E+02] d Ewald = 0.1383831E+02-0.102E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032479 1 .order -0.032140 -0.035657 -0.028623 (g-gl).g = 0.279E+00 g.g = 0.268E+00 gl.gl = 0.176E+00 g(Force) = 0.268E+00 g(Stress)= 0.000E+00 ortho =-0.154E-01 gamma = 1.58449 trial = 0.14605 opt step = 0.58421 (harmonic = 0.74037) maximal distance =0.04411243 next E = -677.501255 (d E = -0.09038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8112386E-01 (-0.6631076E+01) number of electron 559.9999991 magnetization augmentation part 34.7408919 magnetization free energy = -0.668131059952E+03 energy without entropy= -0.668131059952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1382598E+00 (-0.1566876E+00) number of electron 559.9999990 magnetization augmentation part 34.7479568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 0.8903 free energy = -0.668269319778E+03 energy without entropy= -0.668269319778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7753236E-02 (-0.3823058E-02) number of electron 559.9999990 magnetization augmentation part 34.7393126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 1.0619 1.5318 free energy = -0.668261566541E+03 energy without entropy= -0.668261566541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2788920E-02 (-0.2573161E-02) number of electron 559.9999990 magnetization augmentation part 34.7359258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 1.9129 0.9384 0.9384 free energy = -0.668258777622E+03 energy without entropy= -0.668258777622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2498308E-03 (-0.4303661E-03) number of electron 559.9999990 magnetization augmentation part 34.7364005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.3806 1.0263 1.0263 0.8302 free energy = -0.668258527791E+03 energy without entropy= -0.668258527791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1084826E-03 (-0.1262000E-03) number of electron 559.9999990 magnetization augmentation part 34.7363346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.4507 1.0332 1.0332 0.9854 0.9854 free energy = -0.668258636273E+03 energy without entropy= -0.668258636273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.5075001E-04 (-0.1126001E-04) number of electron 559.9999990 magnetization augmentation part 34.7363346 magnetization free energy = -0.668258687023E+03 energy without entropy= -0.668258687023E+03 -------------------------------------------------------------------------------------------------------- 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-71.89082 -22.26346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63651 -10.33795 -7.79919 0.46371 0.07745 0.34573 ------------------------------------------------------------------------------------- Total 1.20189 -7.70259 -2.63448 -1.64380 -1.21181 -0.99288 in kB 0.54308 -3.48048 -1.19041 -0.74276 -0.54757 -0.44864 external pressure = -1.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- total drift: -0.119108 -0.172074 -0.021889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4937833563 eV energy without entropy= -677.4937833563 energy(sigma->0) = -677.49378336 d Force = 0.5092057E-01[ 0.160E-01, 0.859E-01] d Energy = 0.5042439E-01 0.496E-03 d Force = 0.4228131E+02[ 0.429E+02, 0.417E+02] d Ewald = 0.4228476E+02-0.346E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2901427E-01 (-0.4155285E+00) number of electron 559.9999984 magnetization augmentation part 34.7462039 magnetization free energy = -0.668287650543E+03 energy without entropy= -0.668287650543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8956767E-02 (-0.1079419E-01) number of electron 559.9999984 magnetization augmentation part 34.7455377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 1.0891 free energy = -0.668296607310E+03 energy without entropy= -0.668296607310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9018356E-03 (-0.3115674E-03) number of electron 559.9999984 magnetization augmentation part 34.7447743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 1.0704 1.8279 free energy = -0.668295705474E+03 energy without entropy= -0.668295705474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1991247E-03 (-0.1439164E-03) number of electron 559.9999984 magnetization augmentation part 34.7451829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.1936 1.0283 1.0283 free energy = -0.668295506349E+03 energy without entropy= -0.668295506349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1986351E-04 (-0.3048443E-04) number of electron 559.9999984 magnetization augmentation part 34.7451829 magnetization free energy = -0.668295526213E+03 energy without entropy= -0.668295526213E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251682 Edisp (eV): -9.23537 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101341.73277100414.44904************ 587.73033 282.33797 386.46154 Hartree110514.89659109810.52886************ 384.07095 122.46358 272.51920 E(xc) -2505.84868 -2507.05636 -2505.58583 0.38605 1.45013 1.71294 Local ************************206126.82480 -966.24268 -329.06424 -639.60098 n-local -667.84424 -678.16563 -679.35962 5.03648 -2.14268 -0.08406 augment 154.65938 158.47221 161.95470 -0.19121 -4.18585 -0.54109 Kinetic 10188.86721 10243.01360 10264.45019 -12.81780 -71.90883 -21.85204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.62810 -10.33328 -7.79963 0.46016 0.07233 0.34565 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0.040101 0.018272 0.87527 14.14819 3.67888 -0.048900 0.075459 0.019519 5.59384 7.11792 0.50515 0.052636 -0.031411 -0.034807 5.21592 10.17495 0.84594 -0.007742 -0.028847 -0.013889 7.02756 6.64879 0.34937 0.053246 -0.032091 -0.000226 6.66723 9.91159 0.45311 -0.040231 -0.049465 0.048522 0.49404 1.27301 0.40240 -0.008905 -0.155274 -0.045404 0.78353 14.93984 1.31193 -0.095629 -0.091898 0.057881 2.05449 1.44429 0.54985 0.006148 -0.165979 -0.096817 1.35616 15.28510 -0.03798 0.096688 0.105344 0.148639 7.41929 1.84457 4.43788 0.027500 0.002364 0.016541 7.75755 14.24646 3.87443 -0.004974 -0.067167 0.006158 7.03079 2.76098 3.22523 -0.019663 -0.028803 0.007236 7.37714 13.16066 2.78428 0.003629 0.008413 0.026489 5.87287 -0.08038 7.09658 -0.062446 0.021469 0.024636 4.36219 -0.43112 7.29643 -0.005162 0.030915 0.003506 ----------------------------------------------------------------------------------- total drift: -0.079526 -0.146526 -0.008173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5309000255 eV energy without entropy= -677.5309000255 energy(sigma->0) = -677.53090003 d Force = 0.3697224E-01[ 0.253E-01, 0.486E-01] d Energy = 0.3711667E-01-0.144E-03 d Force = 0.1893016E+01[ 0.188E+01, 0.191E+01] d Ewald = 0.1893099E+01-0.832E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037117 1 .order -0.036972 -0.048623 -0.025321 (g-gl).g = 0.101E+00 g.g = 0.194E+00 gl.gl = 0.268E+00 g(Force) = 0.194E+00 g(Stress)= 0.000E+00 ortho = 0.365E-01 gamma = 0.37619 trial = 0.23369 opt step = 0.48762 (harmonic = 0.48762) maximal distance =0.01465055 next E = -677.544513 (d E = -0.05073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3352203E-02 (-0.4899325E+00) number of electron 559.9999972 magnetization augmentation part 34.7553397 magnetization free energy = -0.668298858552E+03 energy without entropy= -0.668298858552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1054079E-01 (-0.1277679E-01) number of electron 559.9999972 magnetization augmentation part 34.7545898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 1.0693 free energy = -0.668309399342E+03 energy without entropy= -0.668309399342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1083187E-02 (-0.3587116E-03) number of electron 559.9999972 magnetization augmentation part 34.7537067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0779 1.8545 free energy = -0.668308316156E+03 energy without entropy= -0.668308316156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2993654E-03 (-0.1792911E-03) number of electron 559.9999972 magnetization augmentation part 34.7541162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.2456 1.0321 1.0321 free energy = -0.668308016790E+03 energy without entropy= -0.668308016790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5538423E-05 (-0.4040639E-04) number of electron 559.9999972 magnetization augmentation part 34.7541162 magnetization free energy = -0.668308022329E+03 energy without entropy= -0.668308022329E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1399 2 -38.8145 3 -38.3986 4 -38.4781 5 -38.2871 6 -38.4950 7 -38.8944 8 -38.8048 9 -42.6134 10 -42.7670 11 -43.7227 12 -43.3518 13 -44.6799 14 -43.6567 15 -43.6178 16 -43.3886 17 -98.2178 18 -97.8676 19 -98.2588 20 -98.2402 21 -99.4372 22 -98.6977 23 -98.0273 24 -97.9523 25 -97.8959 26 -97.1868 27 -96.6196 28 -97.2451 29 -96.7216 30 -96.7368 31 -97.4487 32 -96.9064 33 -78.1271 34 -77.4943 35 -77.7668 36 -77.5733 37 -78.0853 38 -77.2892 39 -77.5429 40 -77.5167 41 -77.6963 42 -78.1767 43 -77.9860 44 -78.2075 45 -77.8593 46 -77.6435 47 -77.6037 48 -77.6552 49 -79.6068 50 -80.0185 51 -78.8745 52 -78.8043 53 -78.1951 54 -78.9512 55 -78.7042 56 -76.8961 57 -78.7804 58 -78.9912 59 -79.2548 60 -77.7832 61 -77.7181 62 -79.0764 63 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0.00000 301 3.1140 0.00000 302 3.2044 0.00000 303 3.2578 0.00000 304 3.3401 0.00000 305 3.3735 0.00000 306 3.3876 0.00000 307 3.4180 0.00000 308 3.4483 0.00000 309 3.4913 0.00000 310 3.5345 0.00000 311 3.5786 0.00000 312 3.5843 0.00000 313 3.6045 0.00000 314 3.6515 0.00000 315 3.7174 0.00000 316 3.7295 0.00000 317 3.7385 0.00000 318 3.7749 0.00000 319 3.7947 0.00000 320 3.8639 0.00000 321 3.8777 0.00000 322 3.9040 0.00000 323 3.9265 0.00000 324 3.9532 0.00000 325 4.0248 0.00000 326 4.0388 0.00000 327 4.0883 0.00000 328 4.1231 0.00000 329 4.1298 0.00000 330 4.1466 0.00000 331 4.2009 0.00000 332 4.2085 0.00000 333 4.2481 0.00000 334 4.2536 0.00000 335 4.3054 0.00000 336 4.3467 0.00000 337 4.3479 0.00000 338 4.3640 0.00000 339 4.3810 0.00000 340 4.4309 0.00000 341 4.4524 0.00000 342 4.4920 0.00000 343 4.5144 0.00000 344 4.5241 0.00000 345 4.5746 0.00000 346 4.6051 0.00000 347 4.6078 0.00000 348 4.6349 0.00000 349 4.6498 0.00000 350 4.6560 0.00000 351 4.6997 0.00000 352 4.7347 0.00000 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2.00000 147 -9.2205 2.00000 148 -9.1802 2.00000 149 -9.1615 2.00000 150 -9.1479 2.00000 151 -9.0285 2.00000 152 -8.9426 2.00000 153 -8.9034 2.00000 154 -8.8383 2.00000 155 -8.7952 2.00000 156 -8.6581 2.00000 157 -8.5857 2.00000 158 -8.5585 2.00000 159 -8.5338 2.00000 160 -8.3478 2.00000 161 -8.2750 2.00000 162 -8.2491 2.00000 163 -8.1100 2.00000 164 -8.0675 2.00000 165 -8.0044 2.00000 166 -7.8494 2.00000 167 -7.5765 2.00000 168 -7.4383 2.00000 169 -7.4210 2.00000 170 -7.3030 2.00000 171 -7.2154 2.00000 172 -7.1974 2.00000 173 -7.1732 2.00000 174 -7.1253 2.00000 175 -7.0793 2.00000 176 -7.0447 2.00000 177 -7.0197 2.00000 178 -6.9405 2.00000 179 -6.9280 2.00000 180 -6.8796 2.00000 181 -6.8596 2.00000 182 -6.7937 2.00000 183 -6.7669 2.00000 184 -6.7129 2.00000 185 -6.6841 2.00000 186 -6.6495 2.00000 187 -6.6326 2.00000 188 -6.6022 2.00000 189 -6.5686 2.00000 190 -6.5515 2.00000 191 -6.4594 2.00000 192 -6.4549 2.00000 193 -6.4255 2.00000 194 -6.4117 2.00000 195 -6.3957 2.00000 196 -6.3747 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0.081308 0.064949 ----------------------------------------------------------------------------------- total drift: -0.086462 -0.088234 0.006977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5436512406 eV energy without entropy= -677.5436512406 energy(sigma->0) = -677.54365124 d Force = 0.1289897E-01[-0.172E-02, 0.275E-01] d Energy = 0.1275122E-01 0.148E-03 d Force = 0.2028570E+01[ 0.201E+01, 0.204E+01] d Ewald = 0.2028684E+01-0.114E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1997799E-01 (-0.5302638E+00) number of electron 559.9999956 magnetization augmentation part 34.7593793 magnetization free energy = -0.668327994780E+03 energy without entropy= -0.668327994780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1065151E-01 (-0.1240606E-01) number of electron 559.9999956 magnetization augmentation part 34.7599461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.668338646287E+03 energy without entropy= -0.668338646287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7426763E-03 (-0.3409719E-03) number of electron 559.9999956 magnetization augmentation part 34.7591024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 1.0071 1.8366 free energy = -0.668337903611E+03 energy without entropy= -0.668337903611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1826965E-03 (-0.2442606E-03) number of electron 559.9999956 magnetization augmentation part 34.7590914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 2.0990 0.8825 0.8825 free energy = -0.668337720914E+03 energy without entropy= -0.668337720914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9191666E-05 (-0.4090200E-04) number of electron 559.9999956 magnetization augmentation part 34.7590914 magnetization free energy = -0.668337711722E+03 energy without entropy= -0.668337711722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 315 3.7191 0.00000 316 3.7318 0.00000 317 3.7430 0.00000 318 3.7828 0.00000 319 3.7983 0.00000 320 3.8640 0.00000 321 3.8817 0.00000 322 3.9087 0.00000 323 3.9282 0.00000 324 3.9572 0.00000 325 4.0319 0.00000 326 4.0439 0.00000 327 4.0914 0.00000 328 4.1235 0.00000 329 4.1369 0.00000 330 4.1455 0.00000 331 4.2029 0.00000 332 4.2090 0.00000 333 4.2461 0.00000 334 4.2537 0.00000 335 4.3037 0.00000 336 4.3501 0.00000 337 4.3510 0.00000 338 4.3678 0.00000 339 4.3821 0.00000 340 4.4328 0.00000 341 4.4573 0.00000 342 4.4924 0.00000 343 4.5150 0.00000 344 4.5238 0.00000 345 4.5786 0.00000 346 4.6043 0.00000 347 4.6083 0.00000 348 4.6314 0.00000 349 4.6479 0.00000 350 4.6581 0.00000 351 4.6960 0.00000 352 4.7352 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8715 2.00000 2 -31.6072 2.00000 3 -31.5485 2.00000 4 -31.5374 2.00000 5 -31.2144 2.00000 6 -31.2025 2.00000 7 -31.1482 2.00000 8 -31.0267 2.00000 9 -27.8564 2.00000 10 -27.0874 2.00000 11 -26.6177 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5736605345 eV energy without entropy= -677.5736605345 energy(sigma->0) = -677.57366053 d Force = 0.3014167E-01[ 0.236E-01, 0.367E-01] d Energy = 0.3000929E-01 0.132E-03 d Force = 0.3336030E+01[ 0.337E+01, 0.330E+01] d Ewald = 0.3336107E+01-0.765E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030009 1 .order -0.030142 -0.036695 -0.023588 (g-gl).g = 0.161E+00 g.g = 0.135E+00 gl.gl = 0.194E+00 g(Force) = 0.135E+00 g(Stress)= 0.000E+00 ortho =-0.676E-02 gamma = 0.82876 trial = 0.28447 opt step = 0.79645 (harmonic = 0.79645) maximal distance =0.02691519 next E = -677.595019 (d E = -0.05137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1087269E-01 (-0.1717783E+01) number of electron 559.9999941 magnetization augmentation part 34.7691051 magnetization free energy = -0.668326848228E+03 energy without entropy= -0.668326848228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3477461E-01 (-0.4061157E-01) number of electron 559.9999941 magnetization augmentation part 34.7713648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 0.9615 free energy = -0.668361622838E+03 energy without entropy= -0.668361622838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2537278E-02 (-0.1125935E-02) number of electron 559.9999941 magnetization augmentation part 34.7686198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 1.0056 1.8360 free energy = -0.668359085560E+03 energy without entropy= -0.668359085560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6818106E-03 (-0.8358683E-03) number of electron 559.9999941 magnetization augmentation part 34.7680778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 2.0879 0.8783 0.8783 free energy = -0.668358403750E+03 energy without entropy= -0.668358403750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9517824E-04 (-0.1388604E-03) number of electron 559.9999941 magnetization augmentation part 34.7682138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 2.3002 1.0170 1.0170 0.8555 free energy = -0.668358308571E+03 energy without entropy= -0.668358308571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2366008E-04 (-0.6383682E-04) number of electron 559.9999941 magnetization augmentation part 34.7682138 magnetization free energy = -0.668358332231E+03 energy without entropy= -0.668358332231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1143 2 -38.8060 3 -38.3977 4 -38.5003 5 -38.2976 6 -38.4898 7 -38.8797 8 -38.7988 9 -42.6103 10 -42.7599 11 -43.7077 12 -43.3304 13 -44.7086 14 -43.6480 15 -43.5992 16 -43.3627 17 -98.2442 18 -97.8997 19 -98.2319 20 -98.2248 21 -99.3868 22 -98.6937 23 -98.0354 24 -97.9387 25 -97.8639 26 -97.1668 27 -96.6162 28 -97.2347 29 -96.7214 30 -96.7430 31 -97.4335 32 -96.8817 33 -78.0814 34 -77.5410 35 -77.7673 36 -77.5812 37 -78.1091 38 -77.3324 39 -77.5376 40 -77.5345 41 -77.6333 42 -78.1408 43 -78.0472 44 -78.1495 45 -77.9386 46 -77.6949 47 -77.5642 48 -77.6334 49 -79.6199 50 -80.0780 51 -78.8692 52 -78.8147 53 -78.2101 54 -78.9629 55 -78.6976 56 -76.9033 57 -78.7722 58 -78.9756 59 -79.2094 60 -77.7779 61 -77.7311 62 -79.0192 63 -77.7796 64 -78.9869 65 -78.4886 66 -79.1128 67 -78.5669 68 -77.5139 69 -77.6161 70 -77.9578 71 -77.4834 72 -78.9297 73 -78.3076 74 -77.5445 75 -77.5010 76 -77.2774 77 -79.0450 78 -78.7215 79 -78.6697 80 -79.6813 81 -77.7786 82 -77.6105 83 -78.6067 84 -78.4061 85 -78.6060 86 -78.5099 87 -42.4545 88 -43.5555 89 -42.9009 90 -44.1579 91 -42.0644 92 -42.1535 93 -42.5074 94 -42.3583 95 -42.0584 96 -42.0450 97 -41.7207 98 -42.7328 99 -41.9037 100 -40.8059 101 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2.00000 273 -4.0072 2.00000 274 -3.9864 2.00000 275 -3.9718 2.00000 276 -3.9643 2.00000 277 -3.9299 2.00000 278 -3.9053 2.00000 279 -3.8527 2.00000 280 -3.6538 2.00000 281 0.0798 0.00000 282 0.8852 0.00000 283 1.3171 0.00000 284 1.3829 0.00000 285 1.5425 0.00000 286 1.6705 0.00000 287 1.7990 0.00000 288 1.9137 0.00000 289 2.2570 0.00000 290 2.2944 0.00000 291 2.5102 0.00000 292 2.6226 0.00000 293 2.6868 0.00000 294 2.7733 0.00000 295 2.8760 0.00000 296 2.8861 0.00000 297 2.9148 0.00000 298 3.0186 0.00000 299 3.0798 0.00000 300 3.1026 0.00000 301 3.1341 0.00000 302 3.2054 0.00000 303 3.2678 0.00000 304 3.3574 0.00000 305 3.3787 0.00000 306 3.4009 0.00000 307 3.4240 0.00000 308 3.4496 0.00000 309 3.5058 0.00000 310 3.5370 0.00000 311 3.5792 0.00000 312 3.6055 0.00000 313 3.6082 0.00000 314 3.6587 0.00000 315 3.7205 0.00000 316 3.7355 0.00000 317 3.7505 0.00000 318 3.7951 0.00000 319 3.8040 0.00000 320 3.8637 0.00000 321 3.8862 0.00000 322 3.9158 0.00000 323 3.9337 0.00000 324 3.9636 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0.391E+01 0.121E+01 0.646E+01 0.106E-02 0.201E-02 0.110E-02 -.489E+02 -.577E+01 -.260E+02 0.547E+02 0.567E+01 0.207E+02 -.578E+01 0.905E-01 0.517E+01 0.130E-02 0.146E-02 -.148E-02 0.585E+02 0.156E+02 -.408E+02 -.648E+02 -.186E+02 0.371E+02 0.620E+01 0.295E+01 0.362E+01 -.630E-03 0.820E-03 -.485E-03 ----------------------------------------------------------------------------------------------- 0.859E+02 -.198E+02 -.345E+02 0.142E-13 0.153E-12 -.408E-11 -.860E+02 0.197E+02 0.346E+02 -.800E-02 0.307E-01 -.305E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17376 8.26938 3.66066 0.055558 0.028357 -0.023144 5.32854 7.91800 6.49629 0.008232 0.011410 -0.050230 5.78520 13.00747 5.76817 -0.032787 0.038987 -0.034758 5.63178 2.89094 6.45326 0.009062 0.074893 0.004364 0.19523 -0.07015 6.31042 -0.016770 -0.029624 -0.045745 3.79752 -0.15188 3.67601 0.014410 0.000340 -0.003386 2.84063 4.98534 3.86446 -0.023740 0.021384 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-0.022528 -0.039635 2.96592 14.27610 6.27639 0.006825 0.027774 0.042366 2.61876 2.00170 6.41244 0.046264 -0.027396 0.077994 6.75707 -0.05269 5.12651 -0.028356 0.003836 -0.019535 0.59169 -0.01326 3.13092 0.021062 -0.034904 0.015216 5.83742 6.04518 3.46062 -0.025182 -0.016268 -0.103175 5.52963 9.61134 3.88097 0.018200 -0.022606 -0.067048 4.30103 11.96218 8.84631 0.062979 0.200373 0.165135 4.63457 4.67229 8.67090 0.107180 -0.074260 0.121497 9.05726 11.80823 8.22447 -0.079182 0.155495 0.003330 9.35471 3.85924 8.54169 0.014392 -0.032918 -0.031867 7.16927 13.34006 8.04277 0.189518 0.087094 -0.114411 7.29607 2.45624 8.59357 0.070644 0.082854 -0.010234 9.37356 14.23382 8.57602 -0.031540 -0.071050 -0.073702 9.58515 1.50514 8.46323 -0.087933 0.068975 -0.049277 5.25869 9.73330 8.56919 0.012475 0.041768 0.026504 3.52831 6.82930 8.33970 0.048030 0.129972 0.059207 2.84268 10.03850 8.53265 -0.117125 -0.128596 0.025734 2.28048 4.78968 8.02856 0.078125 -0.057474 0.002327 8.89185 13.37892 6.35013 -0.095004 -0.002954 0.115651 8.62329 2.63047 6.55268 -0.000257 -0.061168 0.111513 4.19487 10.84868 6.68189 0.067405 -0.028979 -0.148175 4.02211 5.40967 6.42362 0.030256 0.006997 0.046920 0.51176 7.96014 9.04941 0.075117 -0.021821 -0.004335 2.60873 7.95936 0.25932 -0.582042 -0.046941 -0.620687 7.60489 10.93712 5.52087 -0.018176 -0.031666 0.000596 7.41397 5.15892 5.81241 0.066522 -0.096619 0.010526 2.44689 14.98338 9.51794 0.040985 0.097568 0.049384 2.23225 1.62329 9.89050 -0.021341 0.064291 0.002917 7.00004 11.19063 9.97813 0.138823 -0.038004 -0.165176 7.33011 5.97881 9.37208 -0.028895 0.169670 -0.037664 0.80008 11.01093 5.99707 -0.062363 0.065581 0.142925 0.75267 5.17696 5.85176 -0.025935 -0.063298 -0.025661 3.28222 7.97841 2.71243 -0.049872 -0.107844 -0.110120 4.17535 4.02004 1.49383 -0.018466 -0.000173 0.008546 4.12142 11.87823 1.32306 -0.088752 -0.139946 -0.033986 8.19810 4.43701 1.32624 -0.199275 -0.237960 -0.156134 8.54333 11.12034 1.09276 -0.038319 0.040418 -0.012699 0.86980 5.47982 1.34680 0.177374 0.088411 -0.072469 1.35531 11.41045 1.46841 -0.107266 0.045003 0.002903 8.54062 6.83312 1.35658 0.077703 0.064532 0.009655 0.36822 9.20622 1.54285 0.135793 -0.058477 -0.037377 3.94703 1.54926 1.33295 -0.060273 0.033634 -0.033270 3.91394 14.22630 1.44425 0.013821 -0.013796 0.043291 6.09267 2.67012 1.84790 -0.060178 0.044541 -0.024253 6.20033 13.25329 1.46825 -0.106667 -0.043299 0.085494 9.07950 5.46996 3.34653 0.046719 0.001858 0.242858 9.54540 10.72020 3.30979 -0.014942 0.105629 0.018642 4.26870 2.61088 3.50684 0.036975 0.016210 -0.025863 4.71357 13.03667 3.40033 0.029343 0.006535 0.092617 7.91435 0.47217 0.50029 -0.013135 0.038734 -0.020071 5.51591 -1.35270 9.93591 -0.160316 -0.167582 0.291099 0.85036 2.88385 4.14545 -0.026303 0.104600 0.013155 1.17545 13.27670 4.08856 0.070767 0.278663 0.042145 6.11431 6.34027 0.22516 -0.028669 -0.269980 -0.033974 5.78999 9.46259 0.48638 -0.044948 -0.061420 -0.007823 1.35823 1.03397 -0.03635 -0.123209 -0.067961 -0.222499 1.13428 14.48662 0.49938 -0.063546 -0.080054 0.103728 7.50221 2.77276 4.09819 0.021199 -0.022998 -0.003802 7.89532 13.31029 3.62466 0.069034 -0.182816 0.073241 5.13678 -0.04186 7.77898 -0.030130 0.008383 0.027274 -0.32093 7.87851 8.50043 0.002932 -0.007296 -0.050477 0.26620 8.19020 9.95786 -0.037461 -0.045539 0.047207 3.01161 8.10093 1.16577 0.452780 0.095015 0.577246 3.24860 7.56437 -0.34502 0.185929 -0.093241 -0.081159 6.88656 10.49220 4.98112 0.007336 0.008767 -0.012870 6.84166 5.49450 5.06827 -0.021892 -0.000482 -0.012902 7.88814 10.28137 6.19588 -0.023152 -0.015788 -0.028000 7.71722 5.94978 6.31673 0.008096 0.048899 0.087272 2.93817 14.39671 8.91289 0.043504 0.001306 -0.137160 2.58470 0.73192 9.60215 -0.034409 -0.017292 0.015136 1.51303 14.77122 9.29488 -0.157885 -0.075203 0.009123 1.30911 1.37811 10.12126 0.049230 -0.034875 0.124366 7.83118 11.25144 9.41555 -0.137299 -0.067902 0.181231 7.97022 5.26411 9.20010 0.127873 -0.177397 -0.040767 6.44010 10.46264 9.56002 0.080361 0.053564 0.040118 6.46343 5.52943 9.39238 -0.038779 -0.030718 -0.046405 0.93390 10.03984 5.92724 0.001899 -0.001511 0.017272 0.55615 6.13368 5.87972 -0.036822 0.065682 -0.012395 0.54288 11.20895 6.94075 0.018456 -0.004092 -0.067715 1.28444 5.00286 6.68420 -0.035149 0.009817 0.027696 2.69288 8.12582 3.47891 -0.061007 0.062055 0.146562 4.16064 8.34523 3.01313 0.059374 0.049640 0.012841 7.26477 1.11437 0.84664 -0.043543 -0.003626 0.042876 7.45961 -0.38935 0.54414 0.058884 0.056558 0.004157 5.42557 -0.78221 9.07199 -0.026103 0.109013 0.002232 4.85733 -1.01865 10.57336 0.081274 -0.101032 -0.210552 1.48668 2.56115 4.84406 0.003446 0.049718 0.020563 1.76828 13.59344 4.84738 -0.113591 -0.103331 -0.118629 0.64055 2.06312 3.63087 -0.026261 -0.017199 -0.035833 0.87154 14.15099 3.68431 0.040963 -0.168229 0.109688 5.61095 7.13087 0.49590 -0.073120 0.261802 0.061996 5.21436 10.17180 0.85101 -0.021191 -0.023756 -0.006481 7.04330 6.64788 0.35561 0.221306 0.080951 0.052909 6.66389 9.90085 0.46269 0.009795 -0.028091 0.045568 0.49466 1.23167 0.38017 0.043363 -0.125850 -0.040754 0.77563 14.93209 1.31998 -0.092599 -0.108118 -0.027137 2.05760 1.41324 0.53219 0.130139 -0.069261 0.050927 1.36090 15.31964 -0.01501 0.085492 0.136101 0.127486 7.42102 1.84298 4.43898 0.012928 -0.002245 -0.009426 7.75891 14.24623 3.88134 -0.054424 0.157762 0.038522 7.02609 2.75481 3.22140 -0.011891 -0.017264 -0.010558 7.37796 13.16912 2.78596 -0.078224 0.005554 -0.084267 5.86227 -0.06714 7.10499 0.040621 -0.002837 -0.044479 4.35985 -0.43227 7.30277 -0.038386 0.005721 0.001661 ----------------------------------------------------------------------------------- total drift: -0.054541 -0.104025 0.047131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5947553106 eV energy without entropy= -677.5947553106 energy(sigma->0) = -677.59475531 d Force = 0.2110563E-01[-0.242E-03, 0.425E-01] d Energy = 0.2109478E-01 0.109E-04 d Force = 0.6183941E+01[ 0.630E+01, 0.607E+01] d Ewald = 0.6184404E+01-0.463E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2370046E-01 (-0.6015944E+00) number of electron 559.9999947 magnetization augmentation part 34.7597888 magnetization free energy = -0.668382009030E+03 energy without entropy= -0.668382009030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1250074E-01 (-0.1454937E-01) number of electron 559.9999947 magnetization augmentation part 34.7620388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 0.9542 free energy = -0.668394509766E+03 energy without entropy= -0.668394509766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8880570E-03 (-0.3736365E-03) number of electron 559.9999947 magnetization augmentation part 34.7614124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 1.0593 1.7227 free energy = -0.668393621709E+03 energy without entropy= -0.668393621709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2688529E-03 (-0.2307661E-03) number of electron 559.9999947 magnetization augmentation part 34.7605362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.1204 0.9495 0.9495 free energy = -0.668393352856E+03 energy without entropy= -0.668393352856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6024791E-05 (-0.4239334E-04) number of electron 559.9999947 magnetization augmentation part 34.7605362 magnetization free energy = -0.668393358881E+03 energy without entropy= -0.668393358881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1137 2 -38.8068 3 -38.3949 4 -38.5080 5 -38.3037 6 -38.4927 7 -38.8776 8 -38.8030 9 -42.6142 10 -42.7570 11 -43.7029 12 -43.3304 13 -44.7067 14 -43.6353 15 -43.5824 16 -43.3487 17 -98.2353 18 -97.9078 19 -98.2376 20 -98.2225 21 -99.3844 22 -98.6979 23 -98.0389 24 -97.9429 25 -97.8630 26 -97.1658 27 -96.6117 28 -97.2357 29 -96.7286 30 -96.7434 31 -97.4330 32 -96.8828 33 -78.0769 34 -77.5161 35 -77.7689 36 -77.5851 37 -78.0870 38 -77.3364 39 -77.5255 40 -77.5514 41 -77.6350 42 -78.1130 43 -78.0628 44 -78.1704 45 -77.9539 46 -77.7131 47 -77.5623 48 -77.6449 49 -79.6217 50 -80.0506 51 -78.8721 52 -78.8163 53 -78.2076 54 -78.9643 55 -78.7054 56 -76.8971 57 -78.7791 58 -78.9772 59 -79.2304 60 -77.7693 61 -77.7113 62 -78.9935 63 -77.7764 64 -78.9705 65 -78.4904 66 -79.1419 67 -78.5796 68 -77.5210 69 -77.6342 70 -77.9654 71 -77.5048 72 -78.9225 73 -78.3014 74 -77.5489 75 -77.4939 76 -77.2877 77 -79.0192 78 -78.7201 79 -78.6839 80 -79.6686 81 -77.7828 82 -77.6427 83 -78.5863 84 -78.4113 85 -78.6083 86 -78.5101 87 -42.4550 88 -43.5474 89 -42.7681 90 -44.1302 91 -42.0722 92 -42.1524 93 -42.5058 94 -42.3437 95 -42.0295 96 -42.0285 97 -41.6974 98 -42.7520 99 -41.9454 100 -40.7675 101 -41.7653 102 -40.7793 103 -42.4932 104 -42.7787 105 -41.9787 106 -42.0347 107 -43.0944 108 -42.2689 109 -41.1424 110 -41.3159 111 -41.3656 112 -43.0273 113 -42.0457 114 -41.8034 115 -42.0552 116 -41.8696 117 -43.3149 118 -41.4148 119 -43.0426 120 -41.6637 121 -41.3905 122 -41.9099 123 -41.2870 124 -41.4832 125 -41.8041 126 -42.2065 127 -41.6187 128 -41.6329 129 -41.8930 130 -41.9121 E-fermi : -3.3471 XC(G=0): -4.2088 alpha+bet : -3.3226 Fermi energy: -3.3471105536 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8551 2.00000 2 -31.5948 2.00000 3 -31.5416 2.00000 4 -31.5374 2.00000 5 -31.2256 2.00000 6 -31.2149 2.00000 7 -31.1441 2.00000 8 -31.0406 2.00000 9 -27.8435 2.00000 10 -27.0612 2.00000 11 -26.5980 2.00000 12 -26.5933 2.00000 13 -26.5825 2.00000 14 -26.4271 2.00000 15 -26.3595 2.00000 16 -26.3538 2.00000 17 -24.7295 2.00000 18 -24.3858 2.00000 19 -24.1675 2.00000 20 -23.8632 2.00000 21 -23.7779 2.00000 22 -23.7376 2.00000 23 -23.6976 2.00000 24 -23.6607 2.00000 25 -23.6267 2.00000 26 -23.5951 2.00000 27 -23.4586 2.00000 28 -23.3935 2.00000 29 -23.3554 2.00000 30 -23.3345 2.00000 31 -23.2988 2.00000 32 -23.2877 2.00000 33 -23.2152 2.00000 34 -23.1638 2.00000 35 -23.0557 2.00000 36 -22.9787 2.00000 37 -22.9749 2.00000 38 -22.8265 2.00000 39 -22.8201 2.00000 40 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----------------------------------------------------------------------------------------------- 0.861E+02 -.195E+02 -.357E+02 -.104E-11 -.359E-12 -.134E-11 -.861E+02 0.194E+02 0.358E+02 -.234E-01 0.128E-01 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17651 8.27216 3.65989 0.049293 0.029891 -0.017738 5.32804 7.91672 6.49302 0.003250 0.012534 -0.044514 5.78470 13.00693 5.76811 -0.029488 0.038901 -0.025185 5.63084 2.89254 6.45297 0.010856 0.075302 0.009699 0.19584 -0.07117 6.31050 -0.014435 -0.033916 -0.044403 3.80006 -0.15029 3.67600 0.009522 0.000352 0.000307 2.84100 4.98628 3.86665 -0.027753 0.021335 -0.008447 2.93195 11.12652 4.18097 0.020868 -0.028929 -0.001259 9.14132 12.12887 4.74920 0.002154 -0.011966 -0.041166 8.89101 3.93279 5.02791 0.018854 0.008493 -0.047665 2.36081 13.01387 1.02890 0.055827 0.055261 -0.057794 1.66139 2.93094 8.41434 -0.070590 0.018539 -0.047571 0.77337 7.50141 0.80591 -0.004933 0.040742 0.072633 2.21802 8.24296 8.08493 0.047432 0.027105 0.036467 6.10568 4.69168 1.47889 0.034966 0.011873 -0.002191 5.96178 12.82936 9.45391 -0.246040 0.050336 -0.003784 8.66631 13.19817 7.82370 0.039090 -0.038187 0.136642 8.63949 2.61129 8.06523 0.036363 0.000437 0.026561 4.16357 10.64019 8.13468 0.184915 0.028288 -0.037452 3.67089 5.39904 7.86165 -0.111116 -0.006917 0.002578 -0.53313 5.48455 1.87653 0.016480 -0.045537 -0.053380 0.10545 10.66820 1.82045 0.028003 -0.092537 0.019755 4.55507 2.65868 2.05569 -0.041895 0.039775 -0.031048 4.81862 13.09551 1.92448 0.061029 0.088236 0.031453 2.07780 8.17269 5.65707 -0.031897 0.024450 -0.051790 8.36611 8.04537 6.69735 -0.030464 -0.022060 -0.030568 2.96750 14.27597 6.27821 0.002308 0.028696 0.039765 2.61942 2.00157 6.41381 0.039015 -0.023233 0.077190 6.75625 -0.05317 5.12712 -0.028637 0.007123 -0.013461 0.59377 -0.01416 3.13316 0.017052 -0.017830 0.014184 5.83662 6.04399 3.45871 -0.021744 -0.003121 -0.081147 5.53063 9.61148 3.87671 0.010088 -0.029439 -0.067310 4.30053 11.96045 8.84499 0.070801 0.193170 0.160609 4.63633 4.67281 8.67289 0.009403 -0.012636 0.012067 9.05678 11.81098 8.22629 -0.049659 0.049837 0.002007 9.35617 3.85823 8.53897 0.016548 -0.033032 -0.045506 7.16959 13.34267 8.04635 0.218272 0.087131 -0.137671 7.29789 2.45857 8.59519 0.066884 0.074925 -0.025120 9.37629 14.23242 8.57283 -0.007170 -0.027950 -0.050177 9.58485 1.50547 8.46127 -0.060315 0.014158 -0.033870 5.26542 9.73508 8.57082 -0.057185 0.029841 0.013198 3.52620 6.83013 8.34032 0.059172 0.044593 0.011444 2.84274 10.03702 8.53454 -0.034602 -0.112463 0.012948 2.28176 4.78966 8.03017 -0.003102 -0.123703 0.002169 8.88931 13.37723 6.35229 -0.068695 0.008366 -0.021356 8.62352 2.62894 6.55214 -0.022384 -0.072274 0.062964 4.19885 10.84497 6.68035 0.047141 -0.068711 -0.068849 4.02160 5.41048 6.42368 0.021062 -0.009896 0.019007 0.51362 7.95985 9.04884 0.036215 -0.006796 0.026340 2.60506 7.95610 0.25203 -0.338022 0.005483 -0.245568 7.60568 10.93603 5.51971 -0.012932 -0.032920 0.015511 7.41508 5.15759 5.81158 0.053908 -0.048158 0.029039 2.44580 14.98468 9.51872 0.021334 0.026715 -0.021817 2.23210 1.62420 9.89055 0.011551 0.038502 -0.003154 7.00008 11.19420 9.97681 0.059174 -0.058346 -0.055296 7.33153 5.97918 9.36783 0.020725 0.035043 -0.061585 0.79938 11.01213 5.99840 -0.046011 0.040028 0.090096 0.75123 5.17615 5.85188 -0.027553 0.006780 -0.010944 3.27997 7.97602 2.71164 0.026875 -0.083438 -0.101395 4.17376 4.02222 1.49281 -0.042267 -0.001249 0.023506 4.12050 11.88009 1.32209 -0.055848 -0.079185 0.003847 8.19700 4.43928 1.32458 -0.165895 -0.163875 -0.129350 8.54096 11.11333 1.09223 0.014134 0.020129 0.011954 0.87186 5.47767 1.34450 0.046705 0.151669 -0.022838 1.35393 11.41487 1.46366 -0.148819 0.027070 0.017128 8.54027 6.83529 1.35909 0.111683 0.120992 -0.000216 0.37562 9.20683 1.54544 0.165900 -0.089031 -0.035489 3.94273 1.55221 1.33416 -0.033081 0.037082 -0.035118 3.91438 14.22635 1.44423 0.000808 0.067654 0.036527 6.09068 2.67410 1.84482 -0.033470 0.012554 -0.007068 6.19992 13.25303 1.46879 -0.038394 -0.018937 0.078614 9.07972 5.46708 3.34747 0.055481 0.044914 0.166118 9.54472 10.72190 3.31011 0.023537 0.112070 -0.059616 4.27044 2.61195 3.50711 0.036598 0.023721 -0.020908 4.71309 13.03852 3.40274 0.038275 0.026021 0.005367 7.91308 0.47545 0.50049 -0.007460 0.048212 -0.006506 5.51263 -1.35327 9.94170 -0.095770 -0.182830 0.155197 0.84981 2.88567 4.14601 -0.033051 0.037074 0.000800 1.17629 13.27819 4.08924 0.042293 0.147240 0.025972 6.11783 6.34102 0.22628 -0.006094 -0.069239 0.013122 5.78799 9.46057 0.48763 -0.012673 -0.060316 -0.012880 1.35892 1.02316 -0.04173 -0.008089 -0.030757 -0.168129 1.13071 14.48909 0.49934 -0.007544 -0.021629 0.030764 7.50266 2.77121 4.09610 0.024281 -0.018630 0.009721 7.89576 13.31083 3.62600 0.016472 -0.159671 -0.001898 5.13450 -0.04377 7.78244 0.084725 0.043166 -0.005412 -0.31947 7.88054 8.49976 0.011918 -0.011769 -0.052409 0.26611 8.18483 9.95886 -0.021947 -0.054591 0.013784 3.01584 8.10086 1.16792 0.249751 0.037198 0.244638 3.24998 7.56311 -0.34939 0.148911 -0.086101 -0.076659 6.88767 10.49169 4.97992 -0.002656 0.004294 -0.018881 6.84190 5.49397 5.06800 -0.010590 -0.005790 -0.004040 7.88795 10.28027 6.19551 -0.027328 -0.009290 -0.037429 7.71586 5.94882 6.31930 -0.004441 0.005537 0.055772 2.93839 14.40117 8.90836 -0.000117 0.057576 -0.080078 2.57992 0.72957 9.60283 -0.040075 0.004159 0.018108 1.51114 14.77101 9.29298 -0.096442 -0.060948 0.027790 1.31096 1.38268 10.12951 0.025840 -0.045383 0.137130 7.83136 11.25345 9.42002 -0.055771 -0.071343 0.112780 7.97337 5.26168 9.19735 0.040876 -0.076600 -0.017811 6.44010 10.46488 9.56251 0.077963 0.031800 0.017641 6.46406 5.52812 9.38563 0.008806 -0.000331 -0.046045 0.93365 10.04065 5.92786 0.000662 0.016314 0.014439 0.55455 6.13433 5.88033 -0.026868 0.001375 -0.015988 0.54255 11.20862 6.94076 0.006683 0.010501 -0.014569 1.28326 5.00256 6.68417 -0.045356 0.010257 0.018247 2.69155 8.12714 3.47903 -0.057435 0.060240 0.122558 4.16101 8.34335 3.01180 -0.004663 0.024422 -0.009786 7.26305 1.11581 0.84950 -0.039933 -0.001726 0.039705 7.46022 -0.38685 0.54327 0.055263 0.048429 0.003042 5.42664 -0.78165 9.07482 -0.044077 0.068645 0.068160 4.84841 -1.02555 10.57425 0.029969 -0.066445 -0.170367 1.48621 2.56413 4.84542 -0.000213 0.049979 0.013252 1.76819 13.59139 4.84665 -0.066514 -0.068136 -0.062199 0.64041 2.06248 3.63295 -0.017038 0.020277 -0.016413 0.87104 14.14965 3.68713 0.021492 -0.084173 0.071617 5.61431 7.13732 0.49433 0.025953 0.119630 0.012541 5.21379 10.17053 0.85208 -0.037549 -0.010539 0.000645 7.05031 6.64866 0.35783 0.080966 0.035842 0.040742 6.66318 9.89777 0.46574 -0.012019 -0.042000 0.045111 0.49529 1.21953 0.37409 0.009821 -0.106750 -0.021800 0.77237 14.92849 1.32160 -0.116957 -0.088703 0.005419 2.05998 1.40427 0.52819 0.043996 -0.107582 -0.011890 1.36349 15.33036 -0.00757 0.050638 0.061763 0.171216 7.42169 1.84261 4.43918 0.007373 -0.012497 -0.013662 7.75867 14.24717 3.88334 -0.050298 0.130770 0.033732 7.02476 2.75300 3.22042 -0.007032 -0.013113 -0.012567 7.37702 13.17120 2.78506 -0.030776 0.011457 -0.006650 5.86046 -0.06390 7.10616 -0.009785 -0.008056 0.009903 4.35920 -0.43220 7.30458 -0.083249 -0.021066 -0.016392 ----------------------------------------------------------------------------------- total drift: -0.008991 -0.115422 0.061612 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6305347937 eV energy without entropy= -677.6305347937 energy(sigma->0) = -677.63053479 d Force = 0.3569897E-01[ 0.263E-01, 0.451E-01] d Energy = 0.3577948E-01-0.805E-04 d Force = 0.1985535E+02[ 0.199E+02, 0.198E+02] d Ewald = 0.1985536E+02-0.820E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035779 1 .order -0.035699 -0.045076 -0.026322 (g-gl).g = 0.152E+00 g.g = 0.189E+00 gl.gl = 0.135E+00 g(Force) = 0.189E+00 g(Stress)= 0.000E+00 ortho =-0.472E-03 gamma = 1.12993 trial = 0.23962 opt step = 0.57594 (harmonic = 0.57594) maximal distance =0.02577378 next E = -677.648927 (d E = -0.05417) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5227342E-02 (-0.1182536E+01) number of electron 559.9999958 magnetization augmentation part 34.7489508 magnetization free energy = -0.668388125514E+03 energy without entropy= -0.668388125514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2469941E-01 (-0.2891277E-01) number of electron 559.9999958 magnetization augmentation part 34.7528150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 1.0031 free energy = -0.668412824920E+03 energy without entropy= -0.668412824920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1892898E-02 (-0.7586494E-03) number of electron 559.9999958 magnetization augmentation part 34.7513217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 1.0500 1.7226 free energy = -0.668410932022E+03 energy without entropy= -0.668410932022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5274516E-03 (-0.4374456E-03) number of electron 559.9999958 magnetization augmentation part 34.7500830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.0845 0.9623 0.9623 free energy = -0.668410404570E+03 energy without entropy= -0.668410404570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1836039E-04 (-0.7972681E-04) number of electron 559.9999958 magnetization augmentation part 34.7500830 magnetization free energy = -0.668410386210E+03 energy without entropy= -0.668410386210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1181 2 -38.8124 3 -38.3922 4 -38.5181 5 -38.3117 6 -38.4985 7 -38.8788 8 -38.8132 9 -42.6219 10 -42.7547 11 -43.6988 12 -43.3309 13 -44.7044 14 -43.6201 15 -43.5611 16 -43.3301 17 -98.2262 18 -97.9199 19 -98.2460 20 -98.2195 21 -99.3804 22 -98.7061 23 -98.0454 24 -97.9516 25 -97.8662 26 -97.1678 27 -96.6071 28 -97.2379 29 -96.7387 30 -96.7449 31 -97.4360 32 -96.8884 33 -78.0637 34 -77.4839 35 -77.7710 36 -77.5886 37 -78.0630 38 -77.3391 39 -77.5078 40 -77.5749 41 -77.6459 42 -78.0745 43 -78.0874 44 -78.1998 45 -77.9732 46 -77.7417 47 -77.5615 48 -77.6625 49 -79.6256 50 -80.0099 51 -78.8789 52 -78.8207 53 -78.2042 54 -78.9652 55 -78.7208 56 -76.8862 57 -78.7910 58 -78.9827 59 -79.2647 60 -77.7647 61 -77.6825 62 -78.9550 63 -77.7728 64 -78.9520 65 -78.5009 66 -79.1885 67 -78.5975 68 -77.5284 69 -77.6625 70 -77.9749 71 -77.5378 72 -78.9135 73 -78.2945 74 -77.5565 75 -77.4901 76 -77.3010 77 -78.9845 78 -78.7205 79 -78.7052 80 -79.6499 81 -77.7920 82 -77.6946 83 -78.5562 84 -78.4172 85 -78.6119 86 -78.5109 87 -42.4572 88 -43.5365 89 -42.5939 90 -44.0866 91 -42.0871 92 -42.1530 93 -42.5069 94 -42.3251 95 -41.9889 96 -42.0037 97 -41.6638 98 -42.7757 99 -42.0080 100 -40.7115 101 -41.7841 102 -40.7408 103 -42.4930 104 -42.7562 105 -42.0170 106 -42.0502 107 -43.1062 108 -42.2565 109 -41.1516 110 -41.3326 111 -41.3127 112 -43.0205 113 -42.0458 114 -41.8590 115 -42.0369 116 -41.9268 117 -43.2336 118 -41.4261 119 -42.9818 120 -41.6596 121 -41.4368 122 -41.9250 123 -41.2816 124 -41.3763 125 -41.8160 126 -42.2011 127 -41.6257 128 -41.6062 129 -41.8673 130 -41.9304 E-fermi : -3.3478 XC(G=0): -4.2090 alpha+bet : -3.3226 Fermi energy: -3.3478439374 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8597 2.00000 2 -31.5961 2.00000 3 -31.5476 2.00000 4 -31.5462 2.00000 5 -31.2355 2.00000 6 -31.2208 2.00000 7 -31.1415 2.00000 8 -31.0487 2.00000 9 -27.8144 2.00000 10 -27.0510 2.00000 11 -26.6123 2.00000 12 -26.5803 2.00000 13 -26.5731 2.00000 14 -26.4327 2.00000 15 -26.3865 2.00000 16 -26.3619 2.00000 17 -24.6401 2.00000 18 -24.3277 2.00000 19 -24.1664 2.00000 20 -23.8222 2.00000 21 -23.7824 2.00000 22 -23.7213 2.00000 23 -23.6934 2.00000 24 -23.6335 2.00000 25 -23.6152 2.00000 26 -23.6056 2.00000 27 -23.4525 2.00000 28 -23.4090 2.00000 29 -23.3719 2.00000 30 -23.3497 2.00000 31 -23.3318 2.00000 32 -23.2953 2.00000 33 -23.1931 2.00000 34 -23.1653 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-.403E+02 -.649E+02 -.185E+02 0.365E+02 0.625E+01 0.296E+01 0.371E+01 -.109E-02 0.138E-02 -.317E-02 ----------------------------------------------------------------------------------------------- 0.863E+02 -.190E+02 -.373E+02 0.227E-12 0.178E-12 0.639E-13 -.863E+02 0.189E+02 0.375E+02 -.334E-01 0.143E-01 -.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18036 8.27607 3.65881 0.046025 0.032257 -0.009270 5.32735 7.91493 6.48843 -0.000049 0.013757 -0.037699 5.78400 13.00617 5.76803 -0.021286 0.039484 -0.011404 5.62953 2.89479 6.45257 0.015990 0.072578 0.016020 0.19670 -0.07261 6.31061 -0.010185 -0.041605 -0.045147 3.80363 -0.14807 3.67598 -0.002427 -0.000491 0.008511 2.84151 4.98760 3.86973 -0.035491 0.010913 -0.019801 2.93112 11.12449 4.17631 0.021320 -0.021861 -0.003056 9.14085 12.12998 4.74975 0.007063 -0.020121 -0.044477 8.89005 3.92988 5.02962 0.016537 0.030348 -0.078146 2.35906 13.02086 1.02489 0.071847 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0.030975 0.062601 1.28159 5.00214 6.68412 -0.058919 0.009919 0.006229 2.68969 8.12900 3.47919 -0.050743 0.056746 0.087657 4.16152 8.34070 3.00993 -0.091855 -0.010502 -0.040125 7.26063 1.11784 0.85352 -0.034508 0.001115 0.035673 7.46106 -0.38333 0.54204 0.050901 0.036250 0.002472 5.42814 -0.78088 9.07879 -0.070149 0.012205 0.160698 4.83590 -1.03524 10.57550 -0.038081 -0.021321 -0.119955 1.48555 2.56833 4.84732 -0.004793 0.049686 0.002877 1.76806 13.58851 4.84563 0.001945 -0.018299 0.019997 0.64022 2.06158 3.63586 -0.003584 0.072879 0.010662 0.87034 14.14776 3.69108 -0.007269 0.037793 0.017644 5.61903 7.14638 0.49214 0.159873 -0.074415 -0.052054 5.21298 10.16875 0.85357 -0.059704 0.006825 0.010327 7.06015 6.64975 0.36094 -0.108866 -0.025465 0.023845 6.66218 9.89344 0.47002 -0.043177 -0.062937 0.044297 0.49618 1.20249 0.36556 -0.035134 -0.078958 0.004159 0.76778 14.92343 1.32387 -0.149453 -0.062725 0.050559 2.06331 1.39167 0.52258 -0.074576 -0.160197 -0.099643 1.36712 15.34541 0.00288 0.000713 -0.038488 0.223810 7.42263 1.84208 4.43946 0.000119 -0.027296 -0.019158 7.75832 14.24850 3.88616 -0.043758 0.095015 0.028835 7.02291 2.75047 3.21905 0.000004 -0.008181 -0.015448 7.37571 13.17411 2.78379 0.035603 0.018866 0.100412 5.85792 -0.05935 7.10781 -0.079263 -0.016885 0.086963 4.35828 -0.43209 7.30712 -0.144861 -0.058942 -0.040655 ----------------------------------------------------------------------------------- total drift: -0.035308 -0.088786 0.026363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6485136842 eV energy without entropy= -677.6485136842 energy(sigma->0) = -677.64851368 d Force = 0.1852908E-01[ 0.113E-03, 0.369E-01] d Energy = 0.1797889E-01 0.550E-03 d Force = 0.2794030E+02[ 0.280E+02, 0.279E+02] d Ewald = 0.2794034E+02-0.417E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1670637E-01 (-0.5617868E+00) number of electron 559.9999964 magnetization augmentation part 34.7497253 magnetization free energy = -0.668427110945E+03 energy without entropy= -0.668427110945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1205127E-01 (-0.1386523E-01) number of electron 559.9999964 magnetization augmentation part 34.7510699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.668439162212E+03 energy without entropy= -0.668439162212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8596507E-03 (-0.3493617E-03) number of electron 559.9999964 magnetization augmentation part 34.7498192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 1.0504 1.8335 free energy = -0.668438302561E+03 energy without entropy= -0.668438302561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1671327E-03 (-0.2060037E-03) number of electron 559.9999964 magnetization augmentation part 34.7494688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.1135 0.9764 0.9764 free energy = -0.668438135429E+03 energy without entropy= -0.668438135429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1841915E-04 (-0.3745829E-04) number of electron 559.9999964 magnetization augmentation part 34.7494688 magnetization free energy = -0.668438153848E+03 energy without entropy= -0.668438153848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1129 2 -38.8216 3 -38.3994 4 -38.5228 5 -38.3085 6 -38.4990 7 -38.8769 8 -38.8266 9 -42.6164 10 -42.7507 11 -43.6956 12 -43.3170 13 -44.6698 14 -43.6156 15 -43.5555 16 -43.3317 17 -98.2199 18 -97.9236 19 -98.2606 20 -98.2204 21 -99.3809 22 -98.6978 23 -98.0445 24 -97.9530 25 -97.8677 26 -97.1677 27 -96.6122 28 -97.2318 29 -96.7371 30 -96.7471 31 -97.4330 32 -96.8890 33 -78.0681 34 -77.5081 35 -77.7719 36 -77.6023 37 -78.0847 38 -77.3539 39 -77.5186 40 -77.5722 41 -77.6769 42 -78.0909 43 -78.0707 44 -78.1811 45 -77.9211 46 -77.7368 47 -77.5942 48 -77.6429 49 -79.6294 50 -79.9850 51 -78.8806 52 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----------------------------------------------------------------------------------------------- 0.867E+02 -.176E+02 -.382E+02 -.412E-12 -.888E-13 -.296E-11 -.869E+02 0.176E+02 0.379E+02 0.300E-01 -.225E-02 0.324E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18341 8.27896 3.65801 0.044132 0.018539 -0.008091 5.32693 7.91403 6.48505 -0.003952 0.012627 -0.039557 5.78325 13.00628 5.76781 -0.007149 0.040110 -0.007361 5.62895 2.89725 6.45256 0.018430 0.066086 0.014062 0.19707 -0.07410 6.31000 -0.012758 -0.046497 -0.044606 3.80579 -0.14671 3.67609 -0.002092 0.004852 0.010330 2.84131 4.98857 3.87133 -0.035321 0.011115 -0.018112 2.93092 11.12293 4.17340 0.017711 -0.018773 -0.001361 9.14067 12.13036 4.74944 0.003146 -0.013687 -0.025926 8.88971 3.92854 5.02952 0.014830 0.036820 -0.076786 2.35904 13.02557 1.02161 0.063127 -0.003911 -0.051019 1.64917 2.92636 8.41607 0.021519 0.036946 -0.065694 0.77893 7.50033 0.80837 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0.023945 -0.059457 4.16048 8.33892 3.00819 -0.064488 -0.005711 -0.037512 7.25863 1.11910 0.85651 -0.034192 0.007728 0.035067 7.46233 -0.38063 0.54132 0.048166 0.026290 0.001857 5.42803 -0.78022 9.08361 -0.058197 -0.030547 0.191019 4.82764 -1.04151 10.57449 -0.064844 -0.015453 -0.083130 1.48508 2.57164 4.84854 -0.006744 0.043677 -0.004088 1.76800 13.58646 4.84529 0.032340 0.006008 0.061455 0.64004 2.06210 3.63781 -0.004826 0.056099 0.001488 0.86980 14.14716 3.69377 -0.016359 0.087274 -0.005729 5.62430 7.15084 0.49002 0.138414 -0.028200 -0.035346 5.21160 10.16776 0.85464 -0.021227 -0.046215 -0.016386 7.06459 6.65004 0.36320 -0.088254 -0.009309 0.033190 6.66093 9.88986 0.47331 -0.012901 -0.052752 0.041469 0.49620 1.19084 0.36038 0.063425 -0.089731 -0.044743 0.76275 14.91940 1.32601 -0.136180 -0.086857 0.011107 2.06426 1.38155 0.51766 -0.032893 -0.129314 -0.065185 1.36936 15.35409 0.01262 0.004321 -0.022104 0.185797 7.42321 1.84135 4.43934 -0.003086 -0.035909 -0.019792 7.75746 14.25072 3.88831 -0.018499 -0.075246 -0.011581 7.02176 2.74879 3.21797 0.007484 -0.005447 -0.003296 7.37542 13.17619 2.78449 0.003977 0.000873 0.044929 5.85519 -0.05680 7.11011 0.020832 -0.025633 0.005498 4.35557 -0.43289 7.30808 -0.008992 0.002544 0.040670 ----------------------------------------------------------------------------------- total drift: -0.104944 -0.063956 0.014838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6774442346 eV energy without entropy= -677.6774442346 energy(sigma->0) = -677.67744423 d Force = 0.2896433E-01[ 0.203E-01, 0.376E-01] d Energy = 0.2893055E-01 0.338E-04 d Force = 0.1311302E+02[ 0.131E+02, 0.131E+02] d Ewald = 0.1311300E+02 0.179E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028931 1 .order -0.028964 -0.037645 -0.020284 (g-gl).g = 0.127E+00 g.g = 0.122E+00 gl.gl = 0.189E+00 g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho = 0.335E-03 gamma = 0.67363 trial = 0.30688 opt step = 0.66542 (harmonic = 0.66542) maximal distance =0.02111082 next E = -677.689327 (d E = -0.04081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4548193E-02 (-0.7667388E+00) number of electron 559.9999960 magnetization augmentation part 34.7483344 magnetization free energy = -0.668433587236E+03 energy without entropy= -0.668433587236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1646237E-01 (-0.1896859E-01) number of electron 559.9999960 magnetization augmentation part 34.7501141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 1.0398 free energy = -0.668450049608E+03 energy without entropy= -0.668450049608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1229632E-02 (-0.4811951E-03) number of electron 559.9999960 magnetization augmentation part 34.7485067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0464 1.8384 free energy = -0.668448819976E+03 energy without entropy= -0.668448819976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2894772E-03 (-0.2837688E-03) number of electron 559.9999960 magnetization augmentation part 34.7480369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.1098 0.9755 0.9755 free energy = -0.668448530499E+03 energy without entropy= -0.668448530499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9790456E-06 (-0.5149514E-04) number of electron 559.9999960 magnetization augmentation part 34.7480369 magnetization free energy = -0.668448531478E+03 energy without entropy= -0.668448531478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1041 2 -38.8337 3 -38.4090 4 -38.5263 5 -38.3015 6 -38.4967 7 -38.8735 8 -38.8413 9 -42.6067 10 -42.7440 11 -43.6888 12 -43.2989 13 -44.6271 14 -43.6118 15 -43.5496 16 -43.3394 17 -98.2120 18 -97.9267 19 -98.2806 20 -98.2235 21 -99.3815 22 -98.6863 23 -98.0420 24 -97.9518 25 -97.8686 26 -97.1669 27 -96.6174 28 -97.2234 29 -96.7340 30 -96.7464 31 -97.4281 32 -96.8886 33 -78.0784 34 -77.5363 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-.411E+02 -.635E+02 -.176E+02 0.376E+02 0.605E+01 0.283E+01 0.356E+01 -.437E-03 -.136E-02 -.148E-03 ----------------------------------------------------------------------------------------------- 0.873E+02 -.160E+02 -.391E+02 0.782E-13 -.213E-13 -.369E-12 -.874E+02 0.159E+02 0.385E+02 0.390E-01 -.433E-02 0.524E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18697 8.28232 3.65707 0.042391 0.012109 -0.008098 5.32643 7.91298 6.48109 -0.004736 0.014416 -0.033938 5.78238 13.00642 5.76755 0.006463 0.040606 -0.002183 5.62829 2.90012 6.45254 0.018694 0.063709 0.010050 0.19751 -0.07585 6.30930 -0.014359 -0.051214 -0.042751 3.80831 -0.14513 3.67622 -0.005628 0.007561 0.013468 2.84106 4.98970 3.87319 -0.035947 0.013644 -0.017328 2.93069 11.12110 4.17000 0.017676 -0.017006 -0.002623 9.14045 12.13081 4.74906 0.000180 -0.008398 -0.002935 8.88931 3.92697 5.02940 0.011370 0.044319 -0.074030 2.35903 13.03107 1.01778 0.048636 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0.02399 0.006776 -0.007863 0.142663 7.42389 1.84049 4.43921 -0.007806 -0.045010 -0.019741 7.75646 14.25332 3.89083 0.009210 -0.267922 -0.058035 7.02043 2.74683 3.21672 0.015814 -0.001517 0.012368 7.37509 13.17861 2.78532 -0.034270 -0.018851 -0.020427 5.85199 -0.05382 7.11279 0.139628 -0.033898 -0.093625 4.35241 -0.43384 7.30920 0.141397 0.071586 0.130603 ----------------------------------------------------------------------------------- total drift: -0.044371 -0.138676 -0.061738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6890859127 eV energy without entropy= -677.6890859127 energy(sigma->0) = -677.68908591 d Force = 0.1195618E-01[ 0.214E-03, 0.237E-01] d Energy = 0.1164168E-01 0.314E-03 d Force = 0.1537541E+02[ 0.154E+02, 0.153E+02] d Ewald = 0.1537539E+02 0.251E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1778972E-01 (-0.4120239E+00) number of electron 559.9999950 magnetization augmentation part 34.7527803 magnetization free energy = -0.668466320223E+03 energy without entropy= -0.668466320223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8369692E-02 (-0.9509576E-02) number of electron 559.9999950 magnetization augmentation part 34.7536266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.668474689915E+03 energy without entropy= -0.668474689915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4635484E-03 (-0.2280856E-03) number of electron 559.9999950 magnetization augmentation part 34.7525756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0282 1.7179 free energy = -0.668474226367E+03 energy without entropy= -0.668474226367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1302693E-03 (-0.1781159E-03) number of electron 559.9999950 magnetization augmentation part 34.7522781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 2.0390 0.8937 0.8937 free energy = -0.668474096097E+03 energy without entropy= -0.668474096097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2351204E-05 (-0.2889935E-04) number of electron 559.9999950 magnetization augmentation part 34.7522781 magnetization free energy = -0.668474098449E+03 energy without entropy= -0.668474098449E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1014 2 -38.8391 3 -38.4094 4 -38.5245 5 -38.2981 6 -38.4939 7 -38.8733 8 -38.8443 9 -42.6047 10 -42.7462 11 -43.6880 12 -43.2851 13 -44.6126 14 -43.6206 15 -43.5476 16 -43.3375 17 -98.2129 18 -97.9277 19 -98.2849 20 -98.2225 21 -99.3817 22 -98.6798 23 -98.0412 24 -97.9518 25 -97.8662 26 -97.1657 27 -96.6171 28 -97.2168 29 -96.7310 30 -96.7495 31 -97.4248 32 -96.8848 33 -78.0948 34 -77.5198 35 -77.7727 36 -77.6264 37 -78.1025 38 -77.3611 39 -77.5198 40 -77.5678 41 -77.7056 42 -78.1265 43 -78.0664 44 -78.1524 45 -77.8717 46 -77.7306 47 -77.6331 48 -77.6292 49 -79.6396 50 -79.9611 51 -78.8810 52 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----------------------------------------------------------------------------------------------- 0.876E+02 -.151E+02 -.396E+02 0.455E-12 0.103E-12 0.263E-12 -.877E+02 0.149E+02 0.394E+02 0.418E-02 0.275E-01 0.614E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18976 8.28471 3.65636 0.042106 0.011091 -0.006105 5.32605 7.91240 6.47812 -0.006704 0.018137 -0.033678 5.78185 13.00687 5.76736 0.010082 0.037694 0.000857 5.62800 2.90263 6.45262 0.018983 0.055315 0.015410 0.19768 -0.07749 6.30844 -0.015110 -0.046844 -0.037905 3.80997 -0.14398 3.67643 -0.005513 0.008127 0.017859 2.84058 4.99059 3.87430 -0.034483 0.017198 -0.017018 2.93069 11.11971 4.16767 0.018309 -0.016224 -0.000655 9.14031 12.13104 4.74878 -0.000610 -0.012408 -0.007345 8.88914 3.92630 5.02866 0.007793 0.044515 -0.065319 2.35944 13.03443 1.01481 0.031595 -0.052652 -0.029932 1.64032 2.92397 8.41562 0.092818 0.015870 -0.058357 0.78242 7.50004 0.81189 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0.137552 -0.009025 -0.186257 4.15815 8.33543 3.00448 -0.024160 0.000765 -0.028528 7.25442 1.12170 0.86269 -0.033613 0.020312 0.034127 7.46522 -0.37520 0.53993 0.050139 0.025326 0.001227 5.42739 -0.77961 9.09503 -0.036572 -0.079094 0.187155 4.81061 -1.05387 10.57214 -0.049270 -0.036488 -0.071172 1.48406 2.57846 4.85081 -0.000333 0.024440 -0.003511 1.76849 13.58277 4.84562 0.050158 0.023934 0.089544 0.63963 2.06345 3.64155 -0.008157 0.016530 -0.016204 0.86849 14.14727 3.69876 -0.011516 0.106122 -0.020147 5.63563 7.15983 0.48573 0.076742 0.084154 0.003053 5.20909 10.16488 0.85633 0.011142 -0.096228 -0.039458 7.07271 6.65071 0.36803 -0.011963 0.032989 0.052997 6.65867 9.88247 0.48009 0.014187 -0.044087 0.038323 0.49777 1.16716 0.34935 0.136457 -0.075905 -0.083719 0.75184 14.91048 1.32987 -0.114930 -0.125548 -0.052348 2.06624 1.36094 0.50781 0.021326 -0.075968 -0.015810 1.37382 15.37104 0.03296 0.010994 0.007498 0.104254 7.42428 1.83952 4.43894 -0.009884 -0.040343 -0.022806 7.75586 14.25271 3.89202 -0.002495 -0.197358 -0.040027 7.01967 2.74549 3.21598 0.014411 0.000028 0.010906 7.37457 13.18008 2.78569 -0.034974 -0.018182 -0.015661 5.85106 -0.05211 7.11379 0.116586 -0.038003 -0.072290 4.35151 -0.43384 7.31111 0.131192 0.065230 0.119938 ----------------------------------------------------------------------------------- total drift: -0.058374 -0.124203 -0.142936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7155652393 eV energy without entropy= -677.7155652393 energy(sigma->0) = -677.71556524 d Force = 0.2658958E-01[ 0.233E-01, 0.299E-01] d Energy = 0.2647933E-01 0.110E-03 d Force = 0.4769239E+01[ 0.481E+01, 0.473E+01] d Ewald = 0.4769232E+01 0.716E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026479 1 .order -0.026590 -0.029861 -0.023319 (g-gl).g = 0.162E+00 g.g = 0.162E+00 gl.gl = 0.122E+00 g(Force) = 0.162E+00 g(Stress)= 0.000E+00 ortho = 0.597E-03 gamma = 1.32598 trial = 0.18311 opt step = 0.73244 (harmonic = 0.83581) maximal distance =0.03585278 next E = -677.757235 (d E = -0.06815) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3334120E-01 (-0.3709573E+01) number of electron 559.9999912 magnetization augmentation part 34.7661147 magnetization free energy = -0.668440754902E+03 energy without entropy= -0.668440754902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7592161E-01 (-0.8659385E-01) number of electron 559.9999912 magnetization augmentation part 34.7719935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 free energy = -0.668516676511E+03 energy without entropy= -0.668516676511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4484569E-02 (-0.2135965E-02) number of electron 559.9999912 magnetization augmentation part 34.7655591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 1.0349 1.6492 free energy = -0.668512191942E+03 energy without entropy= -0.668512191942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1599373E-02 (-0.1566342E-02) number of electron 559.9999912 magnetization augmentation part 34.7630627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 2.0253 0.8896 0.8896 free energy = -0.668510592569E+03 energy without entropy= -0.668510592569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8928706E-04 (-0.2514355E-03) number of electron 559.9999912 magnetization augmentation part 34.7634670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 2.3158 0.9933 0.9933 0.8640 free energy = -0.668510503282E+03 energy without entropy= -0.668510503282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2716675E-04 (-0.9811871E-04) number of electron 559.9999912 magnetization augmentation part 34.7634670 magnetization free energy = -0.668510530449E+03 energy without entropy= -0.668510530449E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0987 2 -38.8480 3 -38.4044 4 -38.5159 5 -38.2905 6 -38.4853 7 -38.8759 8 -38.8477 9 -42.6025 10 -42.7571 11 -43.6926 12 -43.2422 13 -44.5860 14 -43.6466 15 -43.5453 16 -43.3238 17 -98.2059 18 -97.9232 19 -98.2947 20 -98.2165 21 -99.3947 22 -98.6702 23 -98.0395 24 -97.9553 25 -97.8588 26 -97.1600 27 -96.6141 28 -97.1968 29 -96.7220 30 -96.7592 31 -97.4180 32 -96.8724 33 -78.1448 34 -77.4677 35 -77.7665 36 -77.6515 37 -78.0750 38 -77.3269 39 -77.4867 40 -77.5629 41 -77.6753 42 -78.1701 43 -78.0881 44 -78.1257 45 -77.8931 46 -77.7315 47 -77.6263 48 -77.6424 49 -79.6561 50 -79.9829 51 -78.8770 52 -78.8488 53 -78.2158 54 -78.9473 55 -78.6993 56 -76.9165 57 -78.7818 58 -78.9844 59 -79.2301 60 -77.7820 61 -77.7386 62 -79.0409 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19812 8.29187 3.65425 0.030824 -0.001957 0.001451 5.32492 7.91064 6.46919 -0.010627 0.038221 -0.032620 5.78026 13.00822 5.76678 0.018380 0.031036 0.009019 5.62714 2.91015 6.45286 0.017788 0.046326 0.023571 0.19819 -0.08240 6.30588 -0.014419 -0.032806 -0.025517 3.81494 -0.14056 3.67705 -0.008516 0.005600 0.026652 2.83914 4.99325 3.87764 -0.024675 0.024843 -0.021612 2.93070 11.11554 4.16069 0.023523 -0.009227 0.004914 9.13987 12.13173 4.74795 -0.004122 -0.023110 -0.015313 8.88863 3.92430 5.02645 -0.009425 0.043051 -0.037800 2.36070 13.04453 1.00592 -0.008341 -0.096309 0.013635 1.63062 2.92154 8.41400 0.187010 -0.026274 -0.024940 0.78571 7.49963 0.81700 0.022992 -0.029488 0.002749 2.22952 8.25443 8.09585 -0.019977 -0.091512 -0.067515 6.09199 4.71279 1.46962 0.016998 -0.061269 -0.014365 5.94228 12.83288 9.45513 0.121069 0.045996 -0.113446 8.66880 13.19822 7.82937 0.253992 0.114283 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0.099710 0.045699 0.085707 ----------------------------------------------------------------------------------- total drift: -0.097547 -0.096079 -0.196555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7542085890 eV energy without entropy= -677.7542085890 energy(sigma->0) = -677.75420859 d Force = 0.3757170E-01[ 0.519E-02, 0.700E-01] d Energy = 0.3864335E-01-0.107E-02 d Force = 0.1476824E+02[ 0.151E+02, 0.144E+02] d Ewald = 0.1476805E+02 0.195E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1553930E-01 (-0.6129283E+00) number of electron 559.9999907 magnetization augmentation part 34.7666055 magnetization free energy = -0.668526042584E+03 energy without entropy= -0.668526042584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1390472E-01 (-0.1603409E-01) number of electron 559.9999907 magnetization augmentation part 34.7661450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 1.1104 free energy = -0.668539947301E+03 energy without entropy= -0.668539947301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1086594E-02 (-0.4667333E-03) number of electron 559.9999907 magnetization augmentation part 34.7655104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 1.0597 1.7503 free energy = -0.668538860707E+03 energy without entropy= -0.668538860707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1856352E-03 (-0.1906402E-03) number of electron 559.9999907 magnetization augmentation part 34.7655142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.0726 1.0235 1.0235 free energy = -0.668538675072E+03 energy without entropy= -0.668538675072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9533571E-05 (-0.3434972E-04) number of electron 559.9999907 magnetization augmentation part 34.7655142 magnetization free energy = -0.668538684605E+03 energy without entropy= -0.668538684605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251707 Edisp (eV): -9.24388 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101205.24587100263.70076************ 596.85168 266.72185 376.45924 Hartree110371.29643109677.55201-99848.64955 388.57973 110.38103 273.23281 E(xc) -2506.11456 -2507.33013 -2505.91352 0.44734 1.38956 1.63397 Local ************************205785.73757 -978.77072 -303.71582 -632.77717 n-local -667.31281 -678.70421 -679.50762 4.98159 -1.80230 -0.18729 augment 154.58763 158.99602 162.01234 -0.22597 -4.01207 -0.40496 Kinetic 10184.99062 10250.02928 10263.70018 -13.82675 -69.32014 -19.53083 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58750 -10.22574 -7.80145 0.39907 0.08235 0.34722 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-0.001526 -0.011182 0.86626 14.15042 3.70650 0.050539 -0.041262 0.019887 5.65633 7.17895 0.47911 0.059833 0.081169 0.007021 5.20512 10.15689 0.85784 -0.048009 -0.030653 0.002315 7.08685 6.65345 0.37809 0.039362 0.048297 0.054658 6.65522 9.86859 0.49265 -0.001961 -0.047837 0.035986 0.50458 1.12574 0.32837 -0.030926 0.018444 -0.015873 0.72985 14.89102 1.33396 -0.142674 -0.116658 -0.002080 2.07036 1.32449 0.49102 0.017625 -0.024052 -0.017106 1.38160 15.39932 0.06956 -0.007344 -0.035129 0.001327 7.42565 1.83518 4.43739 -0.017142 -0.016591 -0.036614 7.75285 14.25051 3.89712 -0.048828 0.084291 0.032826 7.01668 2.74006 3.21301 0.012630 0.006013 0.004354 7.37187 13.18589 2.78721 -0.025771 -0.012847 0.025301 5.84793 -0.04580 7.11772 -0.035673 -0.055982 0.060737 4.34926 -0.43322 7.32016 -0.003711 -0.003554 0.016125 ----------------------------------------------------------------------------------- total drift: -0.102052 -0.008515 -0.218783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7825663871 eV energy without entropy= -677.7825663871 energy(sigma->0) = -677.78256639 d Force = 0.2800232E-01[ 0.158E-01, 0.402E-01] d Energy = 0.2835780E-01-0.355E-03 d Force = 0.4587543E+01[ 0.459E+01, 0.459E+01] d Ewald = 0.4587546E+01-0.304E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028358 1 .order -0.028002 -0.040158 -0.015847 (g-gl).g = 0.111E+00 g.g = 0.131E+00 gl.gl = 0.162E+00 g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho = 0.944E-02 gamma = 0.68422 trial = 0.29298 opt step = 0.48395 (harmonic = 0.48395) maximal distance =0.01823835 next E = -677.787376 (d E = -0.03317) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5305196E-03 (-0.2596551E+00) number of electron 559.9999909 magnetization augmentation part 34.7671670 magnetization free energy = -0.668538144552E+03 energy without entropy= -0.668538144552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5871185E-02 (-0.6788333E-02) number of electron 559.9999909 magnetization augmentation part 34.7668121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 1.1073 free energy = -0.668544015738E+03 energy without entropy= -0.668544015738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4863822E-03 (-0.1942501E-03) number of electron 559.9999909 magnetization augmentation part 34.7666387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0493 1.8241 free energy = -0.668543529355E+03 energy without entropy= -0.668543529355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9038350E-04 (-0.8592642E-04) number of electron 559.9999909 magnetization augmentation part 34.7666387 magnetization free energy = -0.668543438972E+03 energy without entropy= -0.668543438972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1069 2 -38.8282 3 -38.3867 4 -38.5171 5 -38.2939 6 -38.4871 7 -38.8580 8 -38.8417 9 -42.5906 10 -42.7479 11 -43.6955 12 -43.2316 13 -44.6209 14 -43.6230 15 -43.5433 16 -43.2898 17 -98.2119 18 -97.9284 19 -98.2576 20 -98.2038 21 -99.3865 22 -98.6829 23 -98.0412 24 -97.9582 25 -97.8372 26 -97.1519 27 -96.6064 28 -97.1958 29 -96.7212 30 -96.7577 31 -97.4060 32 -96.8600 33 -78.1309 34 -77.4824 35 -77.7563 36 -77.6080 37 -77.9916 38 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-0.024194 -0.075387 0.004113 7.42578 1.83425 4.43689 -0.017858 -0.010389 -0.038951 7.75207 14.25026 3.89811 -0.054781 0.127444 0.044377 7.01623 2.73914 3.21252 0.014500 0.008069 0.003534 7.37114 13.18680 2.78746 -0.017815 -0.010628 0.042476 5.84770 -0.04504 7.11834 -0.089190 -0.058730 0.105344 4.34954 -0.43280 7.32231 -0.072746 -0.036394 -0.030733 ----------------------------------------------------------------------------------- total drift: -0.126402 -0.034246 -0.193091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7873671432 eV energy without entropy= -677.7873671432 energy(sigma->0) = -677.78736714 d Force = 0.4446309E-02[-0.144E-02, 0.103E-01] d Energy = 0.4800756E-02-0.354E-03 d Force = 0.2988621E+01[ 0.299E+01, 0.299E+01] d Ewald = 0.2988622E+01-0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1122906E-01 (-0.5557939E+00) number of electron 559.9999917 magnetization augmentation part 34.7664925 magnetization free energy = -0.668554758420E+03 energy without entropy= -0.668554758420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1125602E-01 (-0.1317903E-01) number of electron 559.9999917 magnetization augmentation part 34.7672275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 0.9022 free energy = -0.668566014441E+03 energy without entropy= -0.668566014441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6387693E-03 (-0.3525916E-03) number of electron 559.9999917 magnetization augmentation part 34.7667314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 1.0526 1.7729 free energy = -0.668565375671E+03 energy without entropy= -0.668565375671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1646472E-03 (-0.2945489E-03) number of electron 559.9999917 magnetization augmentation part 34.7665994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.1863 0.9328 0.9328 free energy = -0.668565211024E+03 energy without entropy= -0.668565211024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3569614E-04 (-0.5231474E-04) number of electron 559.9999917 magnetization augmentation part 34.7665994 magnetization free energy = -0.668565175328E+03 energy without entropy= -0.668565175328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1116 2 -38.8297 3 -38.3918 4 -38.5093 5 -38.2911 6 -38.4896 7 -38.8515 8 -38.8484 9 -42.5901 10 -42.7474 11 -43.6841 12 -43.2315 13 -44.6333 14 -43.6158 15 -43.5476 16 -43.2885 17 -98.2174 18 -97.9211 19 -98.2456 20 -98.1977 21 -99.3813 22 -98.6961 23 -98.0419 24 -97.9601 25 -97.8388 26 -97.1490 27 -96.6057 28 -97.1976 29 -96.7195 30 -96.7542 31 -97.4014 32 -96.8614 33 -78.1164 34 -77.4678 35 -77.7736 36 -77.6053 37 -78.0142 38 -77.3447 39 -77.5326 40 -77.5685 41 -77.6392 42 -78.0755 43 -78.0475 44 -78.1845 45 -77.9120 46 -77.7263 47 -77.5870 48 -77.6104 49 -79.6362 50 -80.0382 51 -78.8656 52 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0.00000 294 2.7740 0.00000 295 2.8807 0.00000 296 2.9250 0.00000 297 2.9364 0.00000 298 3.0290 0.00000 299 3.0912 0.00000 300 3.0977 0.00000 301 3.1498 0.00000 302 3.2232 0.00000 303 3.2756 0.00000 304 3.3664 0.00000 305 3.3935 0.00000 306 3.4014 0.00000 307 3.4290 0.00000 308 3.4514 0.00000 309 3.5205 0.00000 310 3.5414 0.00000 311 3.5972 0.00000 312 3.6082 0.00000 313 3.6326 0.00000 314 3.6768 0.00000 315 3.7240 0.00000 316 3.7358 0.00000 317 3.7641 0.00000 318 3.7974 0.00000 319 3.8076 0.00000 320 3.8558 0.00000 321 3.8926 0.00000 322 3.9261 0.00000 323 3.9460 0.00000 324 3.9538 0.00000 325 4.0527 0.00000 326 4.0578 0.00000 327 4.1027 0.00000 328 4.1394 0.00000 329 4.1517 0.00000 330 4.1598 0.00000 331 4.2106 0.00000 332 4.2226 0.00000 333 4.2628 0.00000 334 4.2660 0.00000 335 4.3129 0.00000 336 4.3456 0.00000 337 4.3692 0.00000 338 4.3712 0.00000 339 4.3926 0.00000 340 4.4360 0.00000 341 4.4678 0.00000 342 4.5017 0.00000 343 4.5235 0.00000 344 4.5304 0.00000 345 4.5850 0.00000 346 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14.99502 9.50927 -0.075650 -0.005585 -0.081841 2.23030 1.63093 9.89631 0.039625 0.009695 0.050439 6.99973 11.21481 9.99186 -0.078806 -0.077186 0.019316 7.35112 5.97033 9.31640 0.007910 -0.144698 -0.073225 0.79110 11.02360 6.01075 0.018509 -0.044776 0.008034 0.73840 5.17649 5.85399 0.021597 0.042421 0.034239 3.26754 7.95240 2.70982 0.017694 -0.030755 -0.050839 4.14727 4.04450 1.49330 0.006247 0.009779 0.009081 4.10882 11.89564 1.32743 -0.023784 0.098431 0.039928 8.18051 4.45799 1.30285 0.009251 0.080848 0.026161 8.52914 11.04854 1.08760 0.001549 -0.154920 -0.031620 0.86823 5.48678 1.33731 0.035925 -0.051625 -0.016000 1.32212 11.45889 1.43169 -0.011286 0.068076 -0.037052 8.56385 6.85531 1.38373 -0.211982 0.225507 -0.115599 0.46214 9.20908 1.56597 0.039412 0.044953 0.015036 3.90630 1.57804 1.33320 -0.006591 0.027187 -0.005921 3.91986 14.24924 1.45246 -0.016835 0.046197 -0.037824 6.06888 2.69520 1.81944 -0.019067 -0.025229 -0.043668 6.19979 13.25350 1.48494 -0.030526 0.022933 -0.035652 9.08987 5.45543 3.34689 -0.060456 -0.010779 0.018030 9.55624 10.74751 3.29898 0.061604 -0.032318 -0.036653 4.28612 2.62859 3.50532 -0.050049 0.003931 -0.021670 4.71289 13.05580 3.40834 -0.060188 -0.003101 0.073471 7.90223 0.51532 0.50168 0.017349 0.056840 0.001792 5.48056 -1.37990 9.97528 0.048066 -0.048819 0.023369 0.84422 2.89790 4.15192 0.021721 -0.038851 -0.002772 1.17885 13.27586 4.09396 0.001011 0.032156 0.052618 6.15322 6.36743 0.23877 0.038350 0.216794 0.002476 5.77091 9.43921 0.49172 -0.016971 -0.043719 -0.057143 1.37610 0.93887 -0.10292 0.021826 -0.046588 -0.030814 1.11549 14.50848 0.50417 0.135538 -0.035127 -0.001543 7.50814 2.75622 4.07876 0.005739 -0.012951 -0.005219 7.88918 13.31529 3.63240 -0.013014 0.006140 -0.005563 5.12681 -0.04870 7.80358 0.082069 0.090693 0.027568 -0.30182 7.89178 8.48476 0.003371 -0.026583 -0.011787 0.26292 8.12931 9.96706 -0.023958 -0.060707 -0.007340 3.03610 8.09021 1.13868 0.156481 0.018989 0.168249 3.25764 7.54931 -0.37908 0.026382 -0.031031 0.024240 6.89170 10.48628 4.96465 -0.014731 0.005783 -0.007767 6.84808 5.48666 5.07107 -0.012659 0.026259 -0.016803 7.88184 10.26625 6.18673 -0.019712 -0.012165 -0.035607 7.70335 5.93289 6.34311 0.001795 -0.047272 -0.011071 2.93126 14.45663 8.86196 -0.081570 0.101803 -0.044255 2.53540 0.71784 9.60943 -0.001862 0.009467 -0.031914 1.49395 14.75845 9.28864 0.079582 -0.024976 0.054297 1.33489 1.41145 10.22607 -0.000693 0.000424 0.142750 7.84251 11.25640 9.45898 -0.001656 0.026652 0.033685 7.99306 5.24126 9.17487 -0.066685 0.065382 -0.003395 6.45226 10.47628 9.57682 0.057729 0.042955 0.037701 6.47865 5.52173 9.32364 0.105672 0.060956 -0.023563 0.93238 10.05220 5.93502 0.004939 0.053981 0.020636 0.53564 6.13454 5.88148 -0.021943 -0.044660 -0.006785 0.53684 11.21390 6.95329 -0.018257 0.024679 0.019042 1.26376 5.00218 6.68918 -0.057617 0.013840 -0.001567 2.68580 8.14409 3.47566 -0.045410 0.026028 0.056546 4.15137 8.32707 2.99406 -0.004952 -0.018620 -0.012114 7.24243 1.12967 0.87944 -0.011945 0.023275 0.016531 7.47626 -0.36005 0.53664 0.039903 0.018427 -0.000146 5.42385 -0.78369 9.13091 -0.026525 0.040716 -0.088857 4.76822 -1.08694 10.56133 -0.208930 0.017013 0.097876 1.48288 2.59456 4.85672 0.012737 -0.024367 -0.000486 1.77135 13.57450 4.85052 -0.013209 -0.014167 0.009964 0.63831 2.06662 3.64868 0.021016 0.036437 0.017044 0.86690 14.15056 3.71026 0.046116 -0.015188 0.003842 5.66616 7.19038 0.47694 0.110082 -0.048989 -0.029530 5.20210 10.15248 0.85843 -0.036867 -0.037684 -0.001346 7.09449 6.65639 0.38407 -0.081926 -0.013356 0.025183 6.65369 9.86135 0.49892 0.009401 -0.035533 0.034383 0.50672 1.10927 0.31916 0.006993 0.036706 -0.043347 0.71654 14.87915 1.33505 -0.167910 -0.082064 0.070733 2.07268 1.30883 0.48370 0.021747 0.000900 -0.020214 1.38470 15.41019 0.08448 -0.036285 -0.120264 0.008362 7.42567 1.83284 4.43560 -0.018706 -0.014684 -0.035924 7.75013 14.25197 3.90015 -0.033878 0.001280 0.014235 7.01585 2.73803 3.21193 0.010775 0.009000 -0.006051 7.36988 13.18785 2.78847 -0.029177 -0.018435 0.022516 5.84597 -0.04496 7.12086 -0.018494 -0.054496 0.043932 4.34876 -0.43282 7.32472 -0.017919 -0.006847 -0.003182 ----------------------------------------------------------------------------------- total drift: -0.144551 -0.032588 -0.162251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8097732984 eV energy without entropy= -677.8097732984 energy(sigma->0) = -677.80977330 d Force = 0.2198367E-01[ 0.177E-01, 0.263E-01] d Energy = 0.2240616E-01-0.422E-03 d Force = 0.8606228E+01[ 0.866E+01, 0.855E+01] d Ewald = 0.8606238E+01-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022406 1 .order -0.021984 -0.026283 -0.017685 (g-gl).g = 0.101E+00 g.g = 0.852E-01 gl.gl = 0.131E+00 g(Force) = 0.852E-01 g(Stress)= 0.000E+00 ortho =-0.752E-02 gamma = 0.77646 trial = 0.33117 opt step = 0.74149 (harmonic = 1.01235) maximal distance =0.02745589 next E = -677.821532 (d E = -0.03417) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2816917E-02 (-0.8512303E+00) number of electron 559.9999929 magnetization augmentation part 34.7661721 magnetization free energy = -0.668562394107E+03 energy without entropy= -0.668562394107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1737480E-01 (-0.2020152E-01) number of electron 559.9999929 magnetization augmentation part 34.7673523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 free energy = -0.668579768903E+03 energy without entropy= -0.668579768903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9916666E-03 (-0.5232463E-03) number of electron 559.9999929 magnetization augmentation part 34.7664808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 1.0504 1.7980 free energy = -0.668578777237E+03 energy without entropy= -0.668578777237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2741462E-03 (-0.4486549E-03) number of electron 559.9999929 magnetization augmentation part 34.7661940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.1879 0.9347 0.9347 free energy = -0.668578503090E+03 energy without entropy= -0.668578503090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6234342E-04 (-0.8139543E-04) number of electron 559.9999929 magnetization augmentation part 34.7661940 magnetization free energy = -0.668578440747E+03 energy without entropy= -0.668578440747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1181 2 -38.8370 3 -38.4026 4 -38.4969 5 -38.2858 6 -38.4925 7 -38.8462 8 -38.8603 9 -42.5921 10 -42.7465 11 -43.6687 12 -43.2304 13 -44.6446 14 -43.6112 15 -43.5530 16 -43.2934 17 -98.2284 18 -97.9098 19 -98.2337 20 -98.1910 21 -99.3735 22 -98.7124 23 -98.0432 24 -97.9628 25 -97.8443 26 -97.1489 27 -96.6063 28 -97.1991 29 -96.7177 30 -96.7496 31 -97.3966 32 -96.8663 33 -78.1016 34 -77.4506 35 -77.7990 36 -77.5988 37 -78.0480 38 -77.3022 39 -77.5211 40 -77.5676 41 -77.6526 42 -78.0710 43 -78.0174 44 -78.1906 45 -77.8972 46 -77.7241 47 -77.5912 48 -77.6035 49 -79.6293 50 -80.0428 51 -78.8731 52 -78.8435 53 -78.2022 54 -78.9379 55 -78.6724 56 -76.8839 57 -78.7612 58 -78.9798 59 -79.1780 60 -77.7569 61 -77.6937 62 -78.9916 63 -77.8004 64 -78.9167 65 -78.4757 66 -79.1975 67 -78.5737 68 -77.5440 69 -77.6863 70 -77.9714 71 -77.5201 72 -78.8885 73 -78.3108 74 -77.5288 75 -77.5266 76 -77.3700 77 -79.1297 78 -78.7582 79 -78.7008 80 -79.5888 81 -77.8527 82 -77.9961 83 -78.4084 84 -78.4255 85 -78.5966 86 -78.3912 87 -42.4479 88 -43.5548 89 -42.7854 90 -44.0617 91 -42.0738 92 -42.1837 93 -42.5085 94 -42.3331 95 -41.9872 96 -41.9344 97 -41.5832 98 -42.7968 99 -41.9849 100 -40.7019 101 -41.7319 102 -40.6962 103 -42.4527 104 -42.7624 105 -41.9974 106 -42.0665 107 -42.9960 108 -42.2441 109 -41.1980 110 -41.3985 111 -41.5531 112 -43.1544 113 -42.0846 114 -41.8959 115 -42.0654 116 -41.9199 117 -43.1252 118 -41.4714 119 -42.9245 120 -41.7134 121 -41.5971 122 -41.9569 123 -41.5254 124 -41.0003 125 -41.8015 126 -42.1173 127 -41.6572 128 -41.6179 129 -41.8579 130 -41.7917 E-fermi : -3.3354 XC(G=0): -4.1934 alpha+bet : -3.3226 Fermi energy: -3.3354306878 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8603 2.00000 2 -31.5914 2.00000 3 -31.5686 2.00000 4 -31.5638 2.00000 5 -31.2155 2.00000 6 -31.2140 2.00000 7 -31.1501 2.00000 8 -31.0233 2.00000 9 -27.8617 2.00000 10 -27.0599 2.00000 11 -26.6362 2.00000 12 -26.5747 2.00000 13 -26.5457 2.00000 14 -26.4209 2.00000 15 -26.3780 2.00000 16 -26.3582 2.00000 17 -24.6928 2.00000 18 -24.2712 2.00000 19 -24.1628 2.00000 20 -23.8686 2.00000 21 -23.7946 2.00000 22 -23.7313 2.00000 23 -23.7243 2.00000 24 -23.6556 2.00000 25 -23.6193 2.00000 26 -23.5886 2.00000 27 -23.4687 2.00000 28 -23.3895 2.00000 29 -23.3815 2.00000 30 -23.3331 2.00000 31 -23.3180 2.00000 32 -23.3021 2.00000 33 -23.1683 2.00000 34 -23.1462 2.00000 35 -23.0576 2.00000 36 -22.9680 2.00000 37 -22.9210 2.00000 38 -22.8307 2.00000 39 -22.7951 2.00000 40 -22.7844 2.00000 41 -22.5618 2.00000 42 -22.5095 2.00000 43 -22.5043 2.00000 44 -22.4816 2.00000 45 -22.4243 2.00000 46 -22.4178 2.00000 47 -22.4029 2.00000 48 -22.3925 2.00000 49 -22.3822 2.00000 50 -22.3621 2.00000 51 -22.3332 2.00000 52 -22.3104 2.00000 53 -22.2714 2.00000 54 -22.2657 2.00000 55 -22.2034 2.00000 56 -22.1853 2.00000 57 -22.1388 2.00000 58 -22.0559 2.00000 59 -21.9671 2.00000 60 -21.9349 2.00000 61 -21.8701 2.00000 62 -21.5021 2.00000 63 -17.4689 2.00000 64 -17.1120 2.00000 65 -16.8825 2.00000 66 -16.8232 2.00000 67 -16.6511 2.00000 68 -16.3924 2.00000 69 -16.3168 2.00000 70 -16.2479 2.00000 71 -15.3881 2.00000 72 -15.3730 2.00000 73 -15.3330 2.00000 74 -15.1700 2.00000 75 -15.1331 2.00000 76 -15.1132 2.00000 77 -15.0908 2.00000 78 -15.0863 2.00000 79 -15.0616 2.00000 80 -15.0429 2.00000 81 -15.0349 2.00000 82 -15.0020 2.00000 83 -14.7498 2.00000 84 -14.7399 2.00000 85 -14.7364 2.00000 86 -14.7287 2.00000 87 -14.7217 2.00000 88 -14.6915 2.00000 89 -14.6792 2.00000 90 -14.6693 2.00000 91 -14.6591 2.00000 92 -14.5580 2.00000 93 -14.5336 2.00000 94 -14.5063 2.00000 95 -13.4372 2.00000 96 -13.1857 2.00000 97 -12.8368 2.00000 98 -12.5825 2.00000 99 -12.5352 2.00000 100 -12.4304 2.00000 101 -12.1677 2.00000 102 -12.1442 2.00000 103 -11.9575 2.00000 104 -11.9252 2.00000 105 -11.8336 2.00000 106 -11.6499 2.00000 107 -11.5564 2.00000 108 -11.5167 2.00000 109 -11.4651 2.00000 110 -11.3703 2.00000 111 -11.2922 2.00000 112 -11.1690 2.00000 113 -11.1402 2.00000 114 -11.1293 2.00000 115 -11.0981 2.00000 116 -11.0335 2.00000 117 -10.9487 2.00000 118 -10.9065 2.00000 119 -10.8681 2.00000 120 -10.7515 2.00000 121 -10.7284 2.00000 122 -10.6120 2.00000 123 -10.5643 2.00000 124 -10.5162 2.00000 125 -10.4645 2.00000 126 -10.3597 2.00000 127 -10.3210 2.00000 128 -10.2159 2.00000 129 -10.1914 2.00000 130 -10.0153 2.00000 131 -9.9387 2.00000 132 -9.9183 2.00000 133 -9.8153 2.00000 134 -9.7724 2.00000 135 -9.7064 2.00000 136 -9.6486 2.00000 137 -9.5945 2.00000 138 -9.5910 2.00000 139 -9.5262 2.00000 140 -9.5045 2.00000 141 -9.3894 2.00000 142 -9.3160 2.00000 143 -9.3098 2.00000 144 -9.2970 2.00000 145 -9.2831 2.00000 146 -9.2426 2.00000 147 -9.2195 2.00000 148 -9.1782 2.00000 149 -9.1463 2.00000 150 -9.1198 2.00000 151 -9.0740 2.00000 152 -8.9878 2.00000 153 -8.8955 2.00000 154 -8.8201 2.00000 155 -8.7450 2.00000 156 -8.6321 2.00000 157 -8.5803 2.00000 158 -8.5410 2.00000 159 -8.5210 2.00000 160 -8.3541 2.00000 161 -8.3031 2.00000 162 -8.2243 2.00000 163 -8.1181 2.00000 164 -8.0692 2.00000 165 -7.9899 2.00000 166 -7.8460 2.00000 167 -7.5538 2.00000 168 -7.3811 2.00000 169 -7.3662 2.00000 170 -7.2857 2.00000 171 -7.2484 2.00000 172 -7.1985 2.00000 173 -7.1462 2.00000 174 -7.1424 2.00000 175 -7.0856 2.00000 176 -7.0386 2.00000 177 -7.0149 2.00000 178 -6.9738 2.00000 179 -6.8760 2.00000 180 -6.8441 2.00000 181 -6.8211 2.00000 182 -6.7784 2.00000 183 -6.7663 2.00000 184 -6.7310 2.00000 185 -6.7148 2.00000 186 -6.6782 2.00000 187 -6.6486 2.00000 188 -6.6432 2.00000 189 -6.6313 2.00000 190 -6.5796 2.00000 191 -6.5353 2.00000 192 -6.4908 2.00000 193 -6.4426 2.00000 194 -6.4108 2.00000 195 -6.4022 2.00000 196 -6.3678 2.00000 197 -6.3434 2.00000 198 -6.2964 2.00000 199 -6.2750 2.00000 200 -6.2389 2.00000 201 -6.2133 2.00000 202 -6.2079 2.00000 203 -6.1863 2.00000 204 -6.1746 2.00000 205 -6.1301 2.00000 206 -6.1067 2.00000 207 -6.0865 2.00000 208 -6.0611 2.00000 209 -6.0308 2.00000 210 -6.0082 2.00000 211 -6.0009 2.00000 212 -5.9850 2.00000 213 -5.9526 2.00000 214 -5.9178 2.00000 215 -5.9049 2.00000 216 -5.8834 2.00000 217 -5.8526 2.00000 218 -5.7598 2.00000 219 -5.7219 2.00000 220 -5.7125 2.00000 221 -5.6989 2.00000 222 -5.6517 2.00000 223 -5.6423 2.00000 224 -5.6005 2.00000 225 -5.5521 2.00000 226 -5.5197 2.00000 227 -5.5037 2.00000 228 -5.4919 2.00000 229 -5.4310 2.00000 230 -5.4208 2.00000 231 -5.4019 2.00000 232 -5.3718 2.00000 233 -5.3043 2.00000 234 -5.2850 2.00000 235 -5.2518 2.00000 236 -5.1354 2.00000 237 -5.0919 2.00000 238 -5.0664 2.00000 239 -4.9931 2.00000 240 -4.9582 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----------------------------------------------------------------------------------------------- 0.887E+02 -.119E+02 -.435E+02 0.853E-13 -.533E-13 -.174E-11 -.888E+02 0.118E+02 0.436E+02 0.503E-01 0.104E+00 -.252E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21147 8.30114 3.65231 0.020406 -0.006591 0.026772 5.32191 7.91162 6.45538 -0.037649 0.025137 -0.007734 5.77992 13.01225 5.76732 0.024248 0.014474 0.024135 5.62749 2.92334 6.45476 0.017574 0.019751 0.009672 0.19771 -0.09103 6.30027 -0.017087 -0.006389 -0.011153 3.82068 -0.13539 3.68046 -0.025408 0.015923 0.040376 2.83496 4.99927 3.87991 -0.023931 0.033874 -0.029017 2.93286 11.10937 4.15222 0.024818 -0.001121 0.022296 9.13894 12.13018 4.74527 -0.002747 -0.023989 0.015743 8.88691 3.92554 5.02021 -0.016673 0.036550 -0.032828 2.36207 13.04938 0.99602 0.079139 -0.028261 0.032358 1.63286 2.91532 8.41054 0.124224 -0.041494 0.038909 0.79459 7.49665 0.82438 0.091979 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10.92394 5.51036 -0.080861 -0.021878 -0.075938 7.42549 5.14668 5.81038 -0.055277 0.011663 0.011214 2.42804 14.99770 9.50755 -0.113042 -0.042408 -0.106821 2.23031 1.63151 9.89866 -0.004244 0.006371 0.067196 7.00032 11.21580 9.99556 -0.107090 -0.066541 0.020234 7.35471 5.96997 9.30880 -0.058134 -0.208462 -0.080472 0.79022 11.02518 6.01328 0.029629 -0.051490 -0.030211 0.73733 5.17713 5.85444 0.023094 0.012967 0.032924 3.26676 7.94884 2.70886 -0.063593 -0.009638 0.037577 4.14368 4.04784 1.49399 0.023349 0.002461 0.007888 4.10627 11.89825 1.32920 0.008965 0.140422 0.055660 8.18207 4.46419 1.30279 -0.115685 -0.065517 -0.054606 8.52685 11.03671 1.08531 0.020354 -0.094993 -0.015062 0.86760 5.48539 1.33759 0.077684 -0.005201 -0.048126 1.32110 11.46739 1.42702 -0.117759 0.014611 -0.022577 8.56390 6.85487 1.38601 -0.205109 0.389291 -0.165318 0.47240 9.21169 1.56938 0.042457 0.097934 0.005920 3.90217 1.58101 1.33177 -0.009922 0.025429 -0.006195 3.92115 14.25153 1.45351 -0.034723 0.088505 -0.035964 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-0.150341 -0.022155 7.01538 2.73666 3.21119 0.004247 0.009789 -0.019063 7.36832 13.18916 2.78973 -0.044100 -0.028188 -0.003032 5.84383 -0.04486 7.12398 0.071321 -0.049120 -0.034730 4.34779 -0.43284 7.32771 0.049050 0.029270 0.030172 ----------------------------------------------------------------------------------- total drift: -0.109797 0.010063 -0.147263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8237516080 eV energy without entropy= -677.8237516080 energy(sigma->0) = -677.82375161 d Force = 0.1413675E-01[ 0.636E-02, 0.219E-01] d Energy = 0.1397831E-01 0.158E-03 d Force = 0.1082248E+02[ 0.109E+02, 0.107E+02] d Ewald = 0.1082251E+02-0.321E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1520648E-01 (-0.7137830E+00) number of electron 559.9999932 magnetization augmentation part 34.7692229 magnetization free energy = -0.668593709574E+03 energy without entropy= -0.668593709574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1468412E-01 (-0.1727219E-01) number of electron 559.9999932 magnetization augmentation part 34.7706879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 1.0324 free energy = -0.668608393689E+03 energy without entropy= -0.668608393689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1195749E-02 (-0.4687713E-03) number of electron 559.9999932 magnetization augmentation part 34.7688732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.0521 1.7560 free energy = -0.668607197940E+03 energy without entropy= -0.668607197940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2933992E-03 (-0.2712300E-03) number of electron 559.9999932 magnetization augmentation part 34.7685638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.1251 0.9667 0.9667 free energy = -0.668606904541E+03 energy without entropy= -0.668606904541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3370136E-05 (-0.4981297E-04) number of electron 559.9999932 magnetization augmentation part 34.7685638 magnetization free energy = -0.668606901171E+03 energy without entropy= -0.668606901171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1196 2 -38.8500 3 -38.4099 4 -38.4952 5 -38.2776 6 -38.4897 7 -38.8520 8 -38.8683 9 -42.6031 10 -42.7479 11 -43.6558 12 -43.2063 13 -44.6464 14 -43.6253 15 -43.5616 16 -43.2953 17 -98.2235 18 -97.8861 19 -98.2467 20 -98.1917 21 -99.3867 22 -98.7163 23 -98.0458 24 -97.9684 25 -97.8546 26 -97.1499 27 -96.6047 28 -97.1916 29 -96.7184 30 -96.7458 31 -97.3946 32 -96.8723 33 -78.1026 34 -77.4647 35 -77.7685 36 -77.5802 37 -78.0870 38 -77.3223 39 -77.5173 40 -77.5149 41 -77.6561 42 -78.1077 43 -78.0408 44 -78.1313 45 -77.8964 46 -77.6927 47 -77.5910 48 -77.6118 49 -79.6295 50 -80.0356 51 -78.8826 52 -78.8476 53 -78.2070 54 -78.9314 55 -78.6782 56 -76.8936 57 -78.7596 58 -78.9744 59 -79.2022 60 -77.7676 61 -77.7226 62 -78.9986 63 -77.7959 64 -78.9660 65 -78.4955 66 -79.1448 67 -78.5606 68 -77.5484 69 -77.6640 70 -77.9595 71 -77.5412 72 -78.9200 73 -78.3257 74 -77.5390 75 -77.5154 76 -77.3730 77 -79.1205 78 -78.7616 79 -78.7038 80 -79.5687 81 -77.8607 82 -78.0146 83 -78.3941 84 -78.4260 85 -78.6066 86 -78.3948 87 -42.4526 88 -43.5456 89 -42.7193 90 -44.0802 91 -42.0956 92 -42.1830 93 -42.5094 94 -42.3435 95 -42.0040 96 -41.9214 97 -41.6151 98 -42.7873 99 -41.9801 100 -40.7450 101 -41.7602 102 -40.7475 103 -42.4734 104 -42.7713 105 -41.9815 106 -42.0622 107 -43.0094 108 -42.2571 109 -41.1899 110 -41.4075 111 -41.5353 112 -43.1063 113 -42.0906 114 -41.9082 115 -42.0786 116 -41.9226 117 -43.1482 118 -41.4875 119 -42.9307 120 -41.7080 121 -41.6244 122 -41.9287 123 -41.5238 124 -40.9868 125 -41.7986 126 -42.1461 127 -41.6603 128 -41.6209 129 -41.8577 130 -41.7893 E-fermi : -3.3344 XC(G=0): -4.1950 alpha+bet : -3.3226 Fermi energy: -3.3344346816 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21497 8.30314 3.65241 0.016375 -0.015206 0.019416 5.32047 7.91248 6.45203 -0.032148 0.026090 -0.007212 5.78036 13.01352 5.76797 0.023422 0.013809 0.022467 5.62795 2.92682 6.45542 0.018851 0.013703 0.007147 0.19726 -0.09320 6.29864 -0.019077 0.014556 -0.002515 3.82153 -0.13390 3.68208 -0.028055 0.012439 0.037792 2.83346 5.00139 3.87981 -0.015168 0.031342 -0.023365 2.93391 11.10791 4.15071 0.024527 0.003914 0.026359 9.13866 12.12921 4.74474 -0.001650 -0.009616 0.032661 8.88616 3.92670 5.01802 -0.012873 0.014016 -0.007038 2.36359 13.04938 0.99445 0.094379 0.019135 0.033991 1.63628 2.91295 8.41033 0.076752 -0.033827 0.043718 0.79865 7.49636 0.82661 0.048591 0.071932 0.031392 2.23519 8.25045 8.09373 -0.009121 0.019890 -0.022289 6.08838 4.71610 1.46259 0.014173 -0.001059 -0.007251 5.94020 12.84025 9.44188 0.048667 -0.108579 0.005683 8.67163 13.20386 7.83202 0.122129 0.074831 -0.062719 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0.017773 0.028158 7.35658 5.96658 9.30181 -0.018302 -0.021329 -0.065366 0.78999 11.02561 6.01476 0.009268 0.027562 -0.009991 0.73686 5.17781 5.85528 -0.011403 -0.010642 -0.031272 3.26521 7.94597 2.70869 -0.061563 -0.001329 0.038744 4.14130 4.05042 1.49463 0.011043 0.025403 0.009106 4.10446 11.90233 1.33137 -0.014685 0.029807 0.018030 8.18152 4.46794 1.30192 -0.098924 -0.110575 -0.062960 8.52541 11.02628 1.08334 0.086516 -0.060104 0.033721 0.86828 5.48426 1.33709 0.127600 0.001688 -0.049626 1.31857 11.47409 1.42313 -0.130552 0.003208 0.005730 8.56088 6.86035 1.38528 0.004753 0.130013 -0.075283 0.48085 9.21515 1.57206 0.065432 0.039387 -0.008275 3.89887 1.58364 1.33059 -0.038137 0.023294 -0.005965 3.92162 14.25459 1.45377 0.012002 0.029934 -0.018452 6.06248 2.69628 1.81231 -0.029035 -0.014061 -0.030646 6.19875 13.25463 1.48657 -0.003424 0.012253 -0.017046 9.08929 5.45138 3.34306 -0.016183 0.016433 0.187218 9.56352 10.74918 3.29767 0.020765 0.084286 -0.013521 4.28560 2.63345 3.50433 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4.74503 -1.09990 10.55949 -0.084265 -0.038357 -0.012090 1.48359 2.59912 4.85932 0.003850 -0.035297 -0.008429 1.77171 13.57062 4.85290 0.017276 0.012860 0.057216 0.63854 2.06867 3.65135 0.023599 0.010248 0.009938 0.86902 14.15046 3.71500 0.033514 0.039765 -0.019252 5.68169 7.20316 0.47332 0.010848 0.070230 0.002615 5.19733 10.14573 0.85905 0.002766 -0.077168 -0.025689 7.10145 6.65959 0.39228 0.000334 -0.004647 0.028944 6.65203 9.85123 0.50779 -0.019366 -0.044256 0.030070 0.50988 1.08976 0.30618 0.051187 0.057021 -0.077327 0.69493 14.86183 1.33844 -0.088760 -0.106270 -0.030606 2.07625 1.28933 0.47395 0.001793 0.017202 -0.045243 1.38745 15.42003 0.10338 -0.038014 -0.156002 -0.014584 7.42513 1.82946 4.43230 -0.016144 -0.017943 -0.026448 7.74577 14.25344 3.90427 -0.018740 -0.069105 -0.001212 7.01509 2.73576 3.21034 0.004258 0.011049 -0.021359 7.36647 13.18973 2.79064 -0.026114 -0.019353 0.026331 5.84327 -0.04552 7.12584 0.068654 -0.042609 -0.025423 4.34778 -0.43242 7.33043 0.054221 0.036569 0.035657 ----------------------------------------------------------------------------------- total drift: -0.192970 0.013188 -0.123796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8532111037 eV energy without entropy= -677.8532111037 energy(sigma->0) = -677.85321110 d Force = 0.2970665E-01[ 0.183E-01, 0.411E-01] d Energy = 0.2945950E-01 0.247E-03 d Force = 0.1360336E+02[ 0.136E+02, 0.136E+02] d Ewald = 0.1360334E+02 0.290E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029459 1 .order -0.029707 -0.041103 -0.018310 (g-gl).g = 0.860E-01 g.g = 0.117E+00 gl.gl = 0.852E-01 g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho = 0.155E-01 gamma = 1.00905 trial = 0.30967 opt step = 0.55845 (harmonic = 0.55845) maximal distance =0.02394002 next E = -677.860813 (d E = -0.03706) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1995785E-02 (-0.4604528E+00) number of electron 559.9999932 magnetization augmentation part 34.7707873 magnetization free energy = -0.668604908757E+03 energy without entropy= -0.668604908757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9441803E-02 (-0.1111687E-01) number of electron 559.9999932 magnetization augmentation part 34.7718961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 1.0425 free energy = -0.668614350559E+03 energy without entropy= -0.668614350559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7731238E-03 (-0.2982171E-03) number of electron 559.9999932 magnetization augmentation part 34.7706042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 1.0438 1.6450 free energy = -0.668613577435E+03 energy without entropy= -0.668613577435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1836212E-03 (-0.1565800E-03) number of electron 559.9999932 magnetization augmentation part 34.7703369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 2.0866 0.9133 0.8267 free energy = -0.668613393814E+03 energy without entropy= -0.668613393814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1167715E-04 (-0.2446956E-04) number of electron 559.9999932 magnetization augmentation part 34.7703369 magnetization free energy = -0.668613405491E+03 energy without entropy= -0.668613405491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1207 2 -38.8626 3 -38.4158 4 -38.4954 5 -38.2693 6 -38.4866 7 -38.8598 8 -38.8753 9 -42.6121 10 -42.7491 11 -43.6450 12 -43.1847 13 -44.6478 14 -43.6405 15 -43.5694 16 -43.2969 17 -98.2213 18 -97.8689 19 -98.2560 20 -98.1935 21 -99.3953 22 -98.7201 23 -98.0488 24 -97.9726 25 -97.8647 26 -97.1517 27 -96.6033 28 -97.1856 29 -96.7190 30 -96.7421 31 -97.3944 32 -96.8779 33 -78.1047 34 -77.4765 35 -77.7473 36 -77.5662 37 -78.1165 38 -77.3373 39 -77.5129 40 -77.4745 41 -77.6567 42 -78.1386 43 -78.0618 44 -78.0863 45 -77.8962 46 -77.6673 47 -77.5916 48 -77.6204 49 -79.6312 50 -80.0306 51 -78.8908 52 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----------------------------------------------------------------------------------------------- 0.888E+02 -.103E+02 -.441E+02 0.121E-12 0.249E-12 -.706E-11 -.890E+02 0.102E+02 0.441E+02 0.384E-02 0.437E-01 -.479E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21779 8.30475 3.65250 0.011307 -0.018132 0.012847 5.31932 7.91317 6.44934 -0.027825 0.031214 -0.008841 5.78071 13.01453 5.76849 0.020997 0.014581 0.022078 5.62832 2.92962 6.45594 0.016899 0.006851 0.004071 0.19690 -0.09493 6.29734 -0.019614 0.028532 0.005238 3.82222 -0.13271 3.68338 -0.030755 0.009323 0.031488 2.83225 5.00310 3.87972 -0.011085 0.028755 -0.016370 2.93475 11.10673 4.14950 0.023779 0.006831 0.028225 9.13843 12.12844 4.74431 -0.000867 0.001757 0.044608 8.88556 3.92763 5.01626 -0.011427 -0.005945 0.014820 2.36481 13.04938 0.99319 0.108251 0.058928 0.032924 1.63903 2.91105 8.41015 0.040976 -0.028578 0.046758 0.80190 7.49614 0.82840 0.007633 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-0.027883 -0.002539 0.015865 7.01485 2.73504 3.20966 0.003869 0.012591 -0.023794 7.36498 13.19019 2.79138 -0.012309 -0.011847 0.049275 5.84281 -0.04604 7.12734 0.066164 -0.036782 -0.018315 4.34777 -0.43209 7.33262 0.057824 0.042735 0.039673 ----------------------------------------------------------------------------------- total drift: -0.190839 -0.044688 -0.071238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8604873806 eV energy without entropy= -677.8604873806 energy(sigma->0) = -677.86048738 d Force = 0.7453173E-02[ 0.197E-03, 0.147E-01] d Energy = 0.7276277E-02 0.177E-03 d Force = 0.1099035E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1099034E+02 0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3773329E-02 (-0.9009122E+00) number of electron 559.9999935 magnetization augmentation part 34.7671331 magnetization free energy = -0.668617167144E+03 energy without entropy= -0.668617167144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1842055E-01 (-0.2096556E-01) number of electron 559.9999935 magnetization augmentation part 34.7701755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 1.0021 free energy = -0.668635587695E+03 energy without entropy= -0.668635587695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1327868E-02 (-0.5373773E-03) number of electron 559.9999935 magnetization augmentation part 34.7677411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 1.0312 1.8610 free energy = -0.668634259827E+03 energy without entropy= -0.668634259827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2362677E-03 (-0.3676012E-03) number of electron 559.9999935 magnetization augmentation part 34.7665767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.1358 0.9325 0.9325 free energy = -0.668634023559E+03 energy without entropy= -0.668634023559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8550887E-05 (-0.6651287E-04) number of electron 559.9999935 magnetization augmentation part 34.7665767 magnetization free energy = -0.668634015008E+03 energy without entropy= -0.668634015008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1300 2 -38.8692 3 -38.4227 4 -38.4852 5 -38.2699 6 -38.4884 7 -38.8620 8 -38.8829 9 -42.6159 10 -42.7477 11 -43.6367 12 -43.1949 13 -44.6603 14 -43.6319 15 -43.5831 16 -43.2801 17 -98.2139 18 -97.8477 19 -98.2707 20 -98.1959 21 -99.4222 22 -98.7198 23 -98.0507 24 -97.9818 25 -97.8713 26 -97.1524 27 -96.6072 28 -97.1908 29 -96.7250 30 -96.7347 31 -97.3940 32 -96.8878 33 -78.1038 34 -77.4865 35 -77.7351 36 -77.5653 37 -78.0980 38 -77.2736 39 -77.5207 40 -77.4757 41 -77.6653 42 -78.1213 43 -78.0736 44 -78.0951 45 -77.9100 46 -77.6546 47 -77.6060 48 -77.6213 49 -79.6248 50 -80.0422 51 -78.8980 52 -78.8494 53 -78.2082 54 -78.9323 55 -78.6784 56 -76.9026 57 -78.7560 58 -78.9700 59 -79.2328 60 -77.7792 61 -77.7637 62 -79.0318 63 -77.8019 64 -79.0239 65 -78.5019 66 -79.1272 67 -78.5751 68 -77.5517 69 -77.6511 70 -77.9540 71 -77.5515 72 -78.9555 73 -78.3222 74 -77.5525 75 -77.5231 76 -77.3804 77 -79.0752 78 -78.7618 79 -78.6996 80 -79.5373 81 -77.8855 82 -78.0408 83 -78.3823 84 -78.4311 85 -78.6182 86 -78.4083 87 -42.4527 88 -43.5422 89 -42.6828 90 -44.0516 91 -42.1253 92 -42.1935 93 -42.5102 94 -42.3455 95 -42.0147 96 -41.9089 97 -41.6417 98 -42.7972 99 -41.9755 100 -40.7769 101 -41.7700 102 -40.8024 103 -42.4797 104 -42.7748 105 -41.9574 106 -42.0440 107 -43.0512 108 -42.2684 109 -41.1846 110 -41.4221 111 -41.4468 112 -43.0583 113 -42.1032 114 -41.9040 115 -42.0854 116 -41.9048 117 -43.1368 118 -41.5389 119 -42.9263 120 -41.7217 121 -41.6778 122 -41.9237 123 -41.5421 124 -40.9752 125 -41.7908 126 -42.1962 127 -41.6696 128 -41.6314 129 -41.8339 130 -41.8155 E-fermi : -3.3391 XC(G=0): -4.1967 alpha+bet : -3.3226 Fermi energy: -3.3391056589 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.0922 2.00000 151 -9.0820 2.00000 152 -8.9701 2.00000 153 -8.8911 2.00000 154 -8.8290 2.00000 155 -8.7282 2.00000 156 -8.6363 2.00000 157 -8.5873 2.00000 158 -8.5401 2.00000 159 -8.5206 2.00000 160 -8.3534 2.00000 161 -8.3080 2.00000 162 -8.2345 2.00000 163 -8.1237 2.00000 164 -8.0732 2.00000 165 -7.9933 2.00000 166 -7.8229 2.00000 167 -7.5732 2.00000 168 -7.4153 2.00000 169 -7.3833 2.00000 170 -7.2989 2.00000 171 -7.2503 2.00000 172 -7.2042 2.00000 173 -7.1656 2.00000 174 -7.1429 2.00000 175 -7.0930 2.00000 176 -7.0370 2.00000 177 -7.0041 2.00000 178 -6.9701 2.00000 179 -6.8909 2.00000 180 -6.8429 2.00000 181 -6.8352 2.00000 182 -6.7992 2.00000 183 -6.7801 2.00000 184 -6.7431 2.00000 185 -6.7075 2.00000 186 -6.6908 2.00000 187 -6.6612 2.00000 188 -6.6359 2.00000 189 -6.6268 2.00000 190 -6.5859 2.00000 191 -6.5379 2.00000 192 -6.4771 2.00000 193 -6.4363 2.00000 194 -6.4036 2.00000 195 -6.3924 2.00000 196 -6.3711 2.00000 197 -6.3403 2.00000 198 -6.3018 2.00000 199 -6.2868 2.00000 200 -6.2500 2.00000 201 -6.2281 2.00000 202 -6.2184 2.00000 203 -6.1851 2.00000 204 -6.1585 2.00000 205 -6.1367 2.00000 206 -6.1234 2.00000 207 -6.1051 2.00000 208 -6.0601 2.00000 209 -6.0309 2.00000 210 -6.0267 2.00000 211 -6.0012 2.00000 212 -5.9864 2.00000 213 -5.9564 2.00000 214 -5.9189 2.00000 215 -5.9047 2.00000 216 -5.8779 2.00000 217 -5.8562 2.00000 218 -5.7714 2.00000 219 -5.7348 2.00000 220 -5.7312 2.00000 221 -5.7106 2.00000 222 -5.6561 2.00000 223 -5.6328 2.00000 224 -5.6104 2.00000 225 -5.5547 2.00000 226 -5.5250 2.00000 227 -5.5202 2.00000 228 -5.4948 2.00000 229 -5.4294 2.00000 230 -5.4202 2.00000 231 -5.4084 2.00000 232 -5.3780 2.00000 233 -5.3246 2.00000 234 -5.2995 2.00000 235 -5.2848 2.00000 236 -5.1453 2.00000 237 -5.0988 2.00000 238 -5.0723 2.00000 239 -4.9981 2.00000 240 -4.9674 2.00000 241 -4.9204 2.00000 242 -4.9016 2.00000 243 -4.8724 2.00000 244 -4.8561 2.00000 245 -4.8328 2.00000 246 -4.8121 2.00000 247 -4.6882 2.00000 248 -4.6699 2.00000 249 -4.6194 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0.00000 301 3.1359 0.00000 302 3.2127 0.00000 303 3.2787 0.00000 304 3.3593 0.00000 305 3.3780 0.00000 306 3.3978 0.00000 307 3.4262 0.00000 308 3.4403 0.00000 309 3.5081 0.00000 310 3.5275 0.00000 311 3.5786 0.00000 312 3.6021 0.00000 313 3.6342 0.00000 314 3.6718 0.00000 315 3.6990 0.00000 316 3.7248 0.00000 317 3.7598 0.00000 318 3.7911 0.00000 319 3.8023 0.00000 320 3.8494 0.00000 321 3.8918 0.00000 322 3.9129 0.00000 323 3.9403 0.00000 324 3.9583 0.00000 325 4.0425 0.00000 326 4.0595 0.00000 327 4.0857 0.00000 328 4.1395 0.00000 329 4.1574 0.00000 330 4.1676 0.00000 331 4.1938 0.00000 332 4.2257 0.00000 333 4.2617 0.00000 334 4.2683 0.00000 335 4.3045 0.00000 336 4.3296 0.00000 337 4.3701 0.00000 338 4.3752 0.00000 339 4.3916 0.00000 340 4.4206 0.00000 341 4.4581 0.00000 342 4.4984 0.00000 343 4.5159 0.00000 344 4.5517 0.00000 345 4.5678 0.00000 346 4.5949 0.00000 347 4.6096 0.00000 348 4.6237 0.00000 349 4.6619 0.00000 350 4.6764 0.00000 351 4.6953 0.00000 352 4.7498 0.00000 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-22.3978 2.00000 49 -22.3914 2.00000 50 -22.3819 2.00000 51 -22.3147 2.00000 52 -22.3120 2.00000 53 -22.2975 2.00000 54 -22.2372 2.00000 55 -22.2275 2.00000 56 -22.1739 2.00000 57 -22.0879 2.00000 58 -22.0586 2.00000 59 -21.9640 2.00000 60 -21.8965 2.00000 61 -21.8899 2.00000 62 -21.5763 2.00000 63 -17.5016 2.00000 64 -17.1069 2.00000 65 -16.8749 2.00000 66 -16.8200 2.00000 67 -16.6695 2.00000 68 -16.3933 2.00000 69 -16.3063 2.00000 70 -16.2476 2.00000 71 -15.4015 2.00000 72 -15.3851 2.00000 73 -15.3477 2.00000 74 -15.1916 2.00000 75 -15.1652 2.00000 76 -15.1301 2.00000 77 -15.1132 2.00000 78 -15.1106 2.00000 79 -15.0794 2.00000 80 -15.0681 2.00000 81 -15.0560 2.00000 82 -15.0280 2.00000 83 -14.7609 2.00000 84 -14.7412 2.00000 85 -14.7313 2.00000 86 -14.7235 2.00000 87 -14.7176 2.00000 88 -14.6930 2.00000 89 -14.6808 2.00000 90 -14.6761 2.00000 91 -14.6686 2.00000 92 -14.5437 2.00000 93 -14.5161 2.00000 94 -14.4877 2.00000 95 -13.4745 2.00000 96 -13.2012 2.00000 97 -12.7611 2.00000 98 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2.00000 147 -9.2048 2.00000 148 -9.1853 2.00000 149 -9.1101 2.00000 150 -9.1067 2.00000 151 -9.0839 2.00000 152 -8.9317 2.00000 153 -8.9002 2.00000 154 -8.7939 2.00000 155 -8.7315 2.00000 156 -8.6566 2.00000 157 -8.6194 2.00000 158 -8.5582 2.00000 159 -8.5220 2.00000 160 -8.3478 2.00000 161 -8.2855 2.00000 162 -8.2534 2.00000 163 -8.1145 2.00000 164 -8.0711 2.00000 165 -8.0080 2.00000 166 -7.8065 2.00000 167 -7.5564 2.00000 168 -7.4149 2.00000 169 -7.3781 2.00000 170 -7.2906 2.00000 171 -7.2277 2.00000 172 -7.2137 2.00000 173 -7.1607 2.00000 174 -7.0944 2.00000 175 -7.0902 2.00000 176 -7.0566 2.00000 177 -7.0051 2.00000 178 -6.9964 2.00000 179 -6.9328 2.00000 180 -6.8692 2.00000 181 -6.8385 2.00000 182 -6.7874 2.00000 183 -6.7611 2.00000 184 -6.7187 2.00000 185 -6.6924 2.00000 186 -6.6715 2.00000 187 -6.6640 2.00000 188 -6.6233 2.00000 189 -6.6082 2.00000 190 -6.5661 2.00000 191 -6.5521 2.00000 192 -6.4524 2.00000 193 -6.4120 2.00000 194 -6.3854 2.00000 195 -6.3784 2.00000 196 -6.3714 2.00000 197 -6.3554 2.00000 198 -6.3190 2.00000 199 -6.3078 2.00000 200 -6.2618 2.00000 201 -6.2491 2.00000 202 -6.2344 2.00000 203 -6.2158 2.00000 204 -6.1663 2.00000 205 -6.1476 2.00000 206 -6.1367 2.00000 207 -6.1235 2.00000 208 -6.0780 2.00000 209 -6.0210 2.00000 210 -6.0093 2.00000 211 -5.9798 2.00000 212 -5.9557 2.00000 213 -5.9535 2.00000 214 -5.9177 2.00000 215 -5.9050 2.00000 216 -5.8707 2.00000 217 -5.8252 2.00000 218 -5.7665 2.00000 219 -5.7457 2.00000 220 -5.7384 2.00000 221 -5.7171 2.00000 222 -5.6579 2.00000 223 -5.6467 2.00000 224 -5.5870 2.00000 225 -5.5508 2.00000 226 -5.5433 2.00000 227 -5.5317 2.00000 228 -5.5125 2.00000 229 -5.4448 2.00000 230 -5.4247 2.00000 231 -5.4182 2.00000 232 -5.3644 2.00000 233 -5.3319 2.00000 234 -5.3231 2.00000 235 -5.2775 2.00000 236 -5.1407 2.00000 237 -5.1016 2.00000 238 -5.0688 2.00000 239 -5.0147 2.00000 240 -4.9687 2.00000 241 -4.9246 2.00000 242 -4.8978 2.00000 243 -4.8798 2.00000 244 -4.8621 2.00000 245 -4.8367 2.00000 246 -4.8159 2.00000 247 -4.6753 2.00000 248 -4.6573 2.00000 249 -4.6386 2.00000 250 -4.5885 2.00000 251 -4.5766 2.00000 252 -4.5699 2.00000 253 -4.5606 2.00000 254 -4.5227 2.00000 255 -4.4966 2.00000 256 -4.4809 2.00000 257 -4.4767 2.00000 258 -4.4447 2.00000 259 -4.4223 2.00000 260 -4.3968 2.00000 261 -4.3428 2.00000 262 -4.3050 2.00000 263 -4.2994 2.00000 264 -4.2864 2.00000 265 -4.2323 2.00000 266 -4.2225 2.00000 267 -4.2089 2.00000 268 -4.1648 2.00000 269 -4.1293 2.00000 270 -4.0770 2.00000 271 -4.0687 2.00000 272 -4.0188 2.00000 273 -4.0040 2.00000 274 -3.9987 2.00000 275 -3.9890 2.00000 276 -3.9579 2.00000 277 -3.9482 2.00000 278 -3.9336 2.00000 279 -3.8896 2.00000 280 -3.6600 2.00000 281 0.3799 0.00000 282 1.0286 0.00000 283 1.2607 0.00000 284 1.3934 0.00000 285 1.5415 0.00000 286 1.7051 0.00000 287 1.8894 0.00000 288 2.0936 0.00000 289 2.2748 0.00000 290 2.3291 0.00000 291 2.3878 0.00000 292 2.4793 0.00000 293 2.5697 0.00000 294 2.6912 0.00000 295 2.7275 0.00000 296 2.8042 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22171 8.30657 3.65284 0.011518 -0.012530 0.018593 5.31731 7.91462 6.44563 -0.030000 0.026056 -0.005060 5.78155 13.01613 5.76956 0.024769 0.017868 0.028527 5.62909 2.93344 6.45671 0.022758 0.000318 0.005444 0.19609 -0.09674 6.29570 -0.015712 0.042439 0.008391 3.82260 -0.13097 3.68564 -0.034691 0.011581 0.029911 2.83046 5.00585 3.87932 -0.009849 0.028684 -0.014872 2.93628 11.10529 4.14838 0.014747 0.010813 0.029920 9.13811 12.12745 4.74452 -0.004014 0.013186 0.039647 8.88457 3.92876 5.01419 -0.011450 -0.024205 0.027473 2.36831 13.05041 0.99210 0.081999 0.056011 0.032747 1.64338 2.90804 8.41073 0.006396 -0.019816 0.054854 0.80634 7.49763 0.83136 -0.017374 0.090878 0.037280 2.23692 8.24943 8.09132 -0.031266 -0.015688 -0.010481 6.08768 4.71615 1.45982 -0.000714 0.047759 -0.010237 5.94359 12.83826 9.43618 -0.000317 -0.048152 0.083155 8.67266 13.20907 7.83152 0.134706 -0.155255 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-0.000139 0.019960 0.013884 ----------------------------------------------------------------------------------- total drift: -0.179165 -0.080136 -0.016502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8820776021 eV energy without entropy= -677.8820776021 energy(sigma->0) = -677.88207760 d Force = 0.2204672E-01[ 0.139E-01, 0.302E-01] d Energy = 0.2159022E-01 0.457E-03 d Force = 0.1547637E+02[ 0.155E+02, 0.154E+02] d Ewald = 0.1547619E+02 0.177E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021590 1 .order -0.022047 -0.030157 -0.013936 (g-gl).g = 0.107E+00 g.g = 0.832E-01 gl.gl = 0.117E+00 g(Force) = 0.832E-01 g(Stress)= 0.000E+00 ortho = 0.790E-03 gamma = 0.91541 trial = 0.35943 opt step = 0.89022 (harmonic = 0.66823) maximal distance =0.03802633 next E = -677.890898 (d E = -0.03041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3497029E-01 (-0.1963591E+01) number of electron 559.9999948 magnetization augmentation part 34.7618353 magnetization free energy = -0.668599053267E+03 energy without entropy= -0.668599053267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4030754E-01 (-0.4574115E-01) number of electron 559.9999948 magnetization augmentation part 34.7672395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 0.9707 free energy = -0.668639360804E+03 energy without entropy= -0.668639360804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2841094E-02 (-0.1155363E-02) number of electron 559.9999948 magnetization augmentation part 34.7628537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0303 1.8814 free energy = -0.668636519710E+03 energy without entropy= -0.668636519710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6404993E-03 (-0.8492964E-03) number of electron 559.9999948 magnetization augmentation part 34.7605686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.1445 0.9430 0.9430 free energy = -0.668635879210E+03 energy without entropy= -0.668635879210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4893031E-04 (-0.1669057E-03) number of electron 559.9999948 magnetization augmentation part 34.7614312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 2.4837 1.0495 1.0495 0.8054 free energy = -0.668635830280E+03 energy without entropy= -0.668635830280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7438967E-04 (-0.4314569E-04) number of electron 559.9999948 magnetization augmentation part 34.7614312 magnetization free energy = -0.668635904670E+03 energy without entropy= -0.668635904670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1466 2 -38.8766 3 -38.4332 4 -38.4673 5 -38.2744 6 -38.4930 7 -38.8632 8 -38.8945 9 -42.6209 10 -42.7459 11 -43.6251 12 -43.2159 13 -44.6855 14 -43.6138 15 -43.6062 16 -43.2479 17 -98.2040 18 -97.8172 19 -98.2875 20 -98.1967 21 -99.4617 22 -98.7245 23 -98.0545 24 -97.9961 25 -97.8797 26 -97.1518 27 -96.6138 28 -97.1999 29 -96.7336 30 -96.7257 31 -97.3946 32 -96.9031 33 -78.0964 34 -77.4998 35 -77.7140 36 -77.5629 37 -78.0673 38 -77.1855 39 -77.5341 40 -77.4723 41 -77.6779 42 -78.0932 43 -78.0887 44 -78.1071 45 -77.9305 46 -77.6387 47 -77.6229 48 -77.6209 49 -79.6130 50 -80.0647 51 -78.9061 52 -78.8487 53 -78.2062 54 -78.9449 55 -78.6724 56 -76.8983 57 -78.7503 58 -78.9684 59 -79.2496 60 -77.7918 61 -77.7889 62 -79.0720 63 -77.8145 64 -79.0558 65 -78.4966 66 -79.1656 67 -78.6185 68 -77.5513 69 -77.6619 70 -77.9526 71 -77.5420 72 -78.9726 73 -78.2980 74 -77.5588 75 -77.5496 76 -77.3886 77 -79.0110 78 -78.7602 79 -78.6887 80 -79.5179 81 -77.9202 82 -78.0668 83 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0.00000 314 3.6757 0.00000 315 3.6918 0.00000 316 3.7142 0.00000 317 3.7549 0.00000 318 3.7816 0.00000 319 3.8010 0.00000 320 3.8451 0.00000 321 3.8808 0.00000 322 3.9066 0.00000 323 3.9293 0.00000 324 3.9562 0.00000 325 4.0276 0.00000 326 4.0569 0.00000 327 4.0735 0.00000 328 4.1233 0.00000 329 4.1616 0.00000 330 4.1666 0.00000 331 4.1868 0.00000 332 4.2219 0.00000 333 4.2566 0.00000 334 4.2723 0.00000 335 4.2986 0.00000 336 4.3178 0.00000 337 4.3600 0.00000 338 4.3663 0.00000 339 4.3886 0.00000 340 4.4115 0.00000 341 4.4549 0.00000 342 4.4953 0.00000 343 4.5132 0.00000 344 4.5486 0.00000 345 4.5568 0.00000 346 4.5895 0.00000 347 4.6108 0.00000 348 4.6179 0.00000 349 4.6548 0.00000 350 4.6708 0.00000 351 4.6920 0.00000 352 4.7456 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8888 2.00000 2 -31.6253 2.00000 3 -31.6072 2.00000 4 -31.5811 2.00000 5 -31.2153 2.00000 6 -31.1860 2.00000 7 -31.1802 2.00000 8 -31.0117 2.00000 9 -27.7784 2.00000 10 -27.1277 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251797 Edisp (eV): -9.24946 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101109.14906100171.48392************ 590.14988 242.38709 384.58451 Hartree110268.72026109583.56750-99743.18192 380.29091 96.92633 281.29982 E(xc) -2506.02142 -2507.20052 -2505.83864 0.44844 1.32361 1.60854 Local ************************205577.93803 -963.69018 -268.49045 -650.60680 n-local -667.31685 -678.68894 -679.50394 5.09174 -1.98301 0.19104 augment 154.41229 159.21986 161.89190 -0.17206 -3.78193 -0.22992 Kinetic 10182.39611 10253.26780 10261.35903 -13.33070 -65.48687 -17.91356 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56289 -10.18868 -7.83741 0.36804 0.10230 0.35869 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8853675364 eV energy without entropy= -677.8853675364 energy(sigma->0) = -677.88536754 d Force = 0.2901224E-02[-0.148E-01, 0.206E-01] d Energy = 0.3289934E-02-0.389E-03 d Force = 0.2311306E+02[ 0.233E+02, 0.230E+02] d Ewald = 0.2311255E+02 0.510E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2901809E-02 (-0.3423443E+00) number of electron 559.9999941 magnetization augmentation part 34.7644297 magnetization free energy = -0.668632928471E+03 energy without entropy= -0.668632928471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6971633E-02 (-0.7860148E-02) number of electron 559.9999941 magnetization augmentation part 34.7637039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.668639900104E+03 energy without entropy= -0.668639900104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4182181E-03 (-0.2004941E-03) number of electron 559.9999941 magnetization augmentation part 34.7638282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0572 1.8070 free energy = -0.668639481886E+03 energy without entropy= -0.668639481886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3304627E-04 (-0.1548456E-03) number of electron 559.9999941 magnetization augmentation part 34.7642355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.1143 0.9476 0.9476 free energy = -0.668639448840E+03 energy without entropy= -0.668639448840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3708832E-05 (-0.2825000E-04) number of electron 559.9999941 magnetization augmentation part 34.7642355 magnetization free energy = -0.668639452548E+03 energy without entropy= -0.668639452548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1445 2 -38.8754 3 -38.4313 4 -38.4712 5 -38.2719 6 -38.4926 7 -38.8643 8 -38.8938 9 -42.6205 10 -42.7463 11 -43.6315 12 -43.2070 13 -44.6814 14 -43.6210 15 -43.6007 16 -43.2531 17 -98.2098 18 -97.8282 19 -98.2759 20 -98.1947 21 -99.4460 22 -98.7281 23 -98.0558 24 -97.9933 25 -97.8781 26 -97.1530 27 -96.6114 28 -97.1956 29 -96.7297 30 -96.7309 31 -97.3976 32 -96.9012 33 -78.0968 34 -77.4926 35 -77.7227 36 -77.5613 37 -78.0788 38 -77.2194 39 -77.5285 40 -77.4704 41 -77.6703 42 -78.1046 43 -78.0805 44 -78.1015 45 -77.9221 46 -77.6433 47 -77.6145 48 -77.6204 49 -79.6178 50 -80.0601 51 -78.9043 52 -78.8500 53 -78.2059 54 -78.9400 55 -78.6713 56 -76.8981 57 -78.7537 58 -78.9695 59 -79.2475 60 -77.7896 61 -77.7821 62 -79.0586 63 -77.8137 64 -79.0463 65 -78.5034 66 -79.1533 67 -78.6047 68 -77.5544 69 -77.6610 70 -77.9560 71 -77.5496 72 -78.9686 73 -78.3121 74 -77.5583 75 -77.5418 76 -77.3890 77 -79.0275 78 -78.7617 79 -78.6938 80 -79.5294 81 -77.9115 82 -78.0604 83 -78.3857 84 -78.4337 85 -78.6231 86 -78.4134 87 -42.4455 88 -43.5400 89 -42.7022 90 -44.0235 91 -42.1397 92 -42.2025 93 -42.5117 94 -42.3376 95 -42.0110 96 -41.9106 97 -41.6417 98 -42.8181 99 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-677.88833770 d Force = 0.2943293E-02[-0.290E-03, 0.618E-02] d Energy = 0.2970161E-02-0.269E-04 d Force =-0.9697627E+01[-0.967E+01,-0.972E+01] d Ewald =-0.9697593E+01-0.339E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9277808E-02 (-0.7290568E+00) number of electron 559.9999947 magnetization augmentation part 34.7610367 magnetization free energy = -0.668648726648E+03 energy without entropy= -0.668648726648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1499811E-01 (-0.1669029E-01) number of electron 559.9999947 magnetization augmentation part 34.7618109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 0.9892 free energy = -0.668663724757E+03 energy without entropy= -0.668663724757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9181172E-03 (-0.3766937E-03) number of electron 559.9999947 magnetization augmentation part 34.7607518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0605 1.7159 free energy = -0.668662806640E+03 energy without entropy= -0.668662806640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2417005E-03 (-0.2381262E-03) number of electron 559.9999947 magnetization augmentation part 34.7602923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.0036 0.9739 0.9739 free energy = -0.668662564940E+03 energy without entropy= -0.668662564940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9145304E-05 (-0.4208743E-04) number of electron 559.9999947 magnetization augmentation part 34.7602923 magnetization free energy = -0.668662555794E+03 energy without entropy= -0.668662555794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1555 2 -38.8758 3 -38.4370 4 -38.4675 5 -38.2667 6 -38.4943 7 -38.8585 8 -38.8990 9 -42.6205 10 -42.7455 11 -43.6224 12 -43.2126 13 -44.6839 14 -43.6073 15 -43.6032 16 -43.2555 17 -98.2149 18 -97.8205 19 -98.2774 20 -98.1924 21 -99.4540 22 -98.7298 23 -98.0520 24 -97.9993 25 -97.8826 26 -97.1522 27 -96.6176 28 -97.1985 29 -96.7309 30 -96.7182 31 -97.3962 32 -96.9042 33 -78.0997 34 -77.4820 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-0.042639 7.42295 1.82295 4.42469 -0.003404 0.024587 -0.023352 7.73660 14.25271 3.91146 -0.032469 0.045872 0.017984 7.01439 2.73325 3.20600 0.011576 0.017331 -0.016275 7.35860 13.19125 2.79648 -0.040614 -0.007661 -0.007619 5.84342 -0.04989 7.13350 -0.032248 -0.010213 0.102309 4.34990 -0.42886 7.34228 -0.023233 0.018638 0.006844 ----------------------------------------------------------------------------------- total drift: -0.175685 -0.028124 0.100346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9122336590 eV energy without entropy= -677.9122336590 energy(sigma->0) = -677.91223366 d Force = 0.2399978E-01[ 0.180E-01, 0.300E-01] d Energy = 0.2389596E-01 0.104E-03 d Force = 0.6655284E+01[ 0.673E+01, 0.658E+01] d Ewald = 0.6655249E+01 0.347E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023896 1 .order -0.024000 -0.030040 -0.017960 (g-gl).g = 0.998E-01 g.g = 0.115E+00 gl.gl = 0.832E-01 g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.131E-02 gamma = 1.19945 trial = 0.25805 opt step = 0.64168 (harmonic = 0.64168) maximal distance =0.03551954 next E = -677.925688 (d E = -0.03735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1902355E-01 (-0.1608111E+01) number of electron 559.9999956 magnetization augmentation part 34.7555436 magnetization free energy = -0.668643541385E+03 energy without entropy= -0.668643541385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3356386E-01 (-0.3722102E-01) number of electron 559.9999956 magnetization augmentation part 34.7576893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.668677105249E+03 energy without entropy= -0.668677105249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1996327E-02 (-0.8245712E-03) number of electron 559.9999956 magnetization augmentation part 34.7554386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 1.0514 1.7291 free energy = -0.668675108922E+03 energy without entropy= -0.668675108922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5119684E-03 (-0.5356536E-03) number of electron 559.9999956 magnetization augmentation part 34.7544064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.0070 0.9773 0.9773 free energy = -0.668674596953E+03 energy without entropy= -0.668674596953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1994729E-04 (-0.9739739E-04) number of electron 559.9999956 magnetization augmentation part 34.7544064 magnetization free energy = -0.668674577006E+03 energy without entropy= -0.668674577006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1746 2 -38.8768 3 -38.4480 4 -38.4597 5 -38.2582 6 -38.4972 7 -38.8474 8 -38.9090 9 -42.6219 10 -42.7431 11 -43.6073 12 -43.2215 13 -44.6888 14 -43.5848 15 -43.6071 16 -43.2572 17 -98.2252 18 -97.8088 19 -98.2784 20 -98.1870 21 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2.94104 11.10134 4.14610 -0.002420 0.019740 0.037043 9.13704 12.12520 4.74630 -0.013017 0.051241 0.027771 8.88120 3.93077 5.00944 -0.006091 -0.071103 0.055905 2.38068 13.05534 0.98984 0.008819 -0.028387 0.047511 1.65575 2.89852 8.41438 -0.147665 -0.003340 0.058494 0.81872 7.50457 0.84135 0.076281 -0.023588 -0.024602 2.23821 8.24677 8.08671 -0.016572 -0.056385 0.020274 6.08631 4.71885 1.45453 -0.039836 0.093759 -0.005391 5.94939 12.83267 9.43099 -0.036731 0.121271 0.139687 8.68074 13.20931 7.83238 -0.057828 0.327469 0.016589 8.63485 2.60736 8.04579 0.265157 0.165100 -0.016389 4.21554 10.62313 8.13738 -0.152674 0.040059 0.058020 3.66033 5.38331 7.87343 0.236178 0.288930 0.043567 -0.53438 5.49835 1.87240 0.206265 -0.302561 -0.019166 0.13410 10.66212 1.80625 -0.071890 0.078998 -0.009697 4.51481 2.69745 2.03834 -0.043196 0.032039 0.071260 4.81000 13.12782 1.94604 -0.039270 -0.202863 -0.171757 2.04600 8.20408 5.64365 0.019573 0.003768 -0.004300 8.35258 8.02586 6.68009 -0.017816 0.015112 -0.001901 2.97832 14.28643 6.31191 0.006829 -0.005227 -0.000317 2.63411 1.98104 6.44085 0.013069 -0.033583 -0.024896 6.73332 -0.04774 5.12718 -0.007220 -0.014635 -0.010753 0.61967 -0.00340 3.16130 -0.020164 0.024008 0.014390 5.84139 6.05074 3.45339 0.037373 -0.010816 -0.026590 5.54751 9.59701 3.79556 -0.001067 0.009031 -0.013457 4.31654 11.96636 8.81812 0.036700 -0.114475 0.018906 4.64259 4.67621 8.68852 -0.114597 0.011180 -0.144390 9.04384 11.82788 8.24069 0.081725 -0.286597 0.088373 9.38034 3.85397 8.48751 0.017417 -0.021427 -0.015121 7.19999 13.41522 8.08690 0.024739 -0.012564 -0.045939 7.30247 2.50999 8.59797 -0.204555 -0.005167 0.048157 9.43746 14.23851 8.54158 0.025293 -0.011162 0.031215 9.55802 1.49618 8.45447 0.036665 -0.095086 -0.021643 5.32018 9.74017 8.60514 -0.067160 0.013869 -0.044510 3.51749 6.82243 8.34848 0.059224 -0.145235 -0.072007 2.89295 10.00855 8.54412 0.276794 0.158876 -0.128779 2.28613 4.76433 8.04446 -0.153880 -0.157559 0.051289 8.86044 13.36472 6.35349 -0.019834 0.019648 -0.109789 8.59987 2.60440 6.53469 -0.026485 -0.013074 -0.058493 4.26422 10.80099 6.67651 -0.002385 -0.136876 0.026194 4.00780 5.40315 6.43132 0.032134 -0.046262 0.098260 0.52648 7.97089 9.03782 -0.027480 0.002386 -0.055735 2.63141 7.93405 0.20027 -0.007695 -0.013268 -0.137938 7.59860 10.91537 5.49831 -0.053488 -0.008998 -0.070231 7.41689 5.13785 5.81389 0.019455 -0.014432 0.029206 2.41525 15.01336 9.49353 -0.041597 -0.084667 -0.061479 2.23167 1.63175 9.92222 0.047360 0.064124 0.003372 7.00088 11.22125 10.01609 -0.070495 -0.131541 -0.061528 7.37170 5.96215 9.26053 -0.109099 -0.216075 -0.077718 0.78833 11.03478 6.02318 0.023919 -0.080129 0.001094 0.73249 5.17887 5.85456 0.032987 0.068681 0.096621 3.25655 7.93252 2.70860 -0.011038 0.030986 0.029619 4.13005 4.06781 1.49757 0.030558 0.020048 -0.046348 4.09214 11.91408 1.34100 0.052366 0.067916 0.087793 8.17404 4.47534 1.29197 0.127492 0.175642 0.112573 8.52655 10.97123 1.07646 -0.041781 -0.032510 0.027203 0.87920 5.48127 1.33279 -0.393369 0.123279 0.167847 1.29127 11.50677 1.40582 0.031746 0.058272 -0.028787 8.56750 6.87597 1.38374 0.144577 -0.048103 0.059503 0.53535 9.22459 1.58216 0.140647 -0.139486 0.053523 3.87605 1.59928 1.32509 -0.073693 -0.014217 -0.022266 3.92859 14.26820 1.45615 -0.012166 0.088232 0.030629 6.04403 2.69741 1.79299 0.023706 0.024589 0.025947 6.19352 13.25689 1.49021 -0.008718 -0.007237 0.081778 9.08751 5.44679 3.34968 -0.028158 0.121124 -0.270993 9.58159 10.76484 3.29260 -0.044282 -0.029107 0.008076 4.27435 2.64281 3.49851 -0.036562 -0.020451 -0.067729 4.69950 13.06410 3.42095 0.026342 0.071978 0.054900 7.89863 0.55593 0.50422 0.044444 -0.010131 -0.014457 5.44582 -1.38982 10.00588 -0.054497 0.087683 -0.191125 0.84931 2.90545 4.15974 0.013137 -0.036246 -0.023898 1.17450 13.27361 4.11062 0.056536 0.099691 0.053293 6.17734 6.40200 0.23418 0.078287 0.261323 0.147807 5.75680 9.41952 0.47769 -0.077204 -0.114531 -0.027740 1.39309 0.88151 -0.14280 -0.143839 -0.084512 -0.028512 1.13019 14.50084 0.53777 0.010386 -0.206041 -0.102167 7.51260 2.74489 4.06517 -0.017507 -0.009379 -0.025377 7.88077 13.31905 3.63719 0.022607 0.086696 0.079517 5.12624 -0.03061 7.82238 0.001778 -0.012123 -0.001265 -0.29293 7.88780 8.46805 -0.026109 -0.023818 -0.014264 0.25462 8.07221 9.96310 0.004630 -0.068367 -0.025544 3.05921 8.07929 1.10959 0.083754 0.023048 0.048922 3.27384 7.52398 -0.39832 0.011433 -0.045918 0.005803 6.88206 10.48102 4.94771 0.004003 0.025578 0.004031 6.85106 5.48927 5.07314 -0.041029 0.047091 -0.021902 7.87095 10.25094 6.16953 -0.011983 -0.027580 -0.014115 7.69858 5.91244 6.35906 -0.015919 -0.040718 0.004455 2.90687 14.51733 8.80472 -0.057183 0.104702 -0.040463 2.50421 0.71704 9.60540 -0.054704 -0.063567 0.029632 1.48291 14.73528 9.30077 0.076506 0.056926 0.060027 1.36483 1.43090 10.32927 0.040475 0.022646 0.054183 7.84799 11.26339 9.49677 0.087996 0.026745 -0.001251 8.00594 5.22030 9.15410 -0.041007 0.064606 -0.033040 6.46700 10.47666 9.58880 0.042629 0.085269 0.093846 6.49299 5.52067 9.27891 0.190869 0.108186 -0.013740 0.93536 10.06321 5.94712 -0.000572 0.100238 0.045928 0.51311 6.13365 5.88144 -0.006549 -0.064060 0.017578 0.52686 11.22668 6.96540 -0.004800 -0.003127 -0.039642 1.23892 5.00582 6.70378 -0.083817 0.019875 -0.088145 2.67990 8.15958 3.47168 0.007845 -0.009085 -0.037600 4.14390 8.31024 2.97757 0.002078 -0.047353 -0.000801 7.22687 1.14465 0.90249 0.000499 0.029868 -0.002938 7.50187 -0.33346 0.53261 0.018311 0.048525 -0.003101 5.41116 -0.78275 9.15641 -0.057398 -0.111883 0.196207 4.68206 -1.13404 10.55352 -0.015013 -0.064912 -0.102456 1.48669 2.60320 4.86514 0.003595 -0.030077 0.002153 1.77416 13.56375 4.86567 -0.063914 -0.017463 -0.017499 0.64233 2.07286 3.65780 0.034947 0.030054 0.019267 0.87917 14.15354 3.72354 0.045296 -0.046400 0.013822 5.71426 7.24520 0.46660 0.083791 -0.137087 -0.070449 5.18565 10.12263 0.85790 -0.015438 -0.024075 -0.009944 7.12319 6.66786 0.41481 -0.157202 -0.058720 -0.044600 6.64504 9.82295 0.53122 0.073950 0.021180 0.023994 0.51813 1.05778 0.26975 0.049876 0.112930 -0.061799 0.63874 14.80895 1.33748 -0.082017 0.011606 0.067911 2.08438 1.25063 0.44664 0.107446 0.138223 0.071646 1.38887 15.42149 0.14100 -0.032503 -0.106283 -0.022758 7.42202 1.82078 4.42145 -0.002076 0.029204 -0.021463 7.73239 14.25440 3.91480 -0.007305 -0.090807 -0.019663 7.01437 2.73262 3.20419 0.004153 0.017131 -0.030422 7.35515 13.19172 2.79903 -0.049578 -0.015971 -0.036014 5.84280 -0.05191 7.13808 0.023401 -0.001238 0.058972 4.35030 -0.42733 7.34674 0.013445 0.046400 0.029208 ----------------------------------------------------------------------------------- total drift: -0.083973 -0.004942 0.118946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9253901130 eV energy without entropy= -677.9253901130 energy(sigma->0) = -677.92539011 d Force = 0.1357174E-01[ 0.443E-03, 0.267E-01] d Energy = 0.1315645E-01 0.415E-03 d Force = 0.1015571E+02[ 0.103E+02, 0.100E+02] d Ewald = 0.1015563E+02 0.795E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5967015E-02 (-0.1011524E+01) number of electron 559.9999960 magnetization augmentation part 34.7607998 magnetization free energy = -0.668680563968E+03 energy without entropy= -0.668680563968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2045033E-01 (-0.2283624E-01) number of electron 559.9999960 magnetization augmentation part 34.7613348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 0.9212 free energy = -0.668701014298E+03 energy without entropy= -0.668701014298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1199783E-02 (-0.4984127E-03) number of electron 559.9999960 magnetization augmentation part 34.7599748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 1.0150 1.9239 free energy = -0.668699814515E+03 energy without entropy= -0.668699814515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2930251E-03 (-0.4491775E-03) number of electron 559.9999960 magnetization augmentation part 34.7600254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.1149 0.9176 0.9176 free energy = -0.668699521490E+03 energy without entropy= -0.668699521490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2031925E-04 (-0.8671277E-04) number of electron 559.9999960 magnetization augmentation part 34.7600254 magnetization free energy = -0.668699501171E+03 energy without entropy= -0.668699501171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1785 2 -38.8769 3 -38.4510 4 -38.4454 5 -38.2525 6 -38.4922 7 -38.8422 8 -38.9130 9 -42.6244 10 -42.7422 11 -43.5946 12 -43.2192 13 -44.6760 14 -43.5929 15 -43.6141 16 -43.2737 17 -98.2424 18 -97.8071 19 -98.2639 20 -98.1754 21 -99.4450 22 -98.7424 23 -98.0440 24 -98.0166 25 -97.8922 26 -97.1469 27 -96.6268 28 -97.1947 29 -96.7260 30 -96.6831 31 -97.3925 32 -96.9095 33 -78.1016 34 -77.4552 35 -77.8076 36 -77.4889 37 -78.0899 38 -77.2474 39 -77.5413 40 -77.4368 41 -77.6686 42 -78.0556 43 -78.0686 44 -78.1318 45 -77.9171 46 -77.6234 47 -77.6083 48 -77.6036 49 -79.6061 50 -80.0932 51 -78.9176 52 -78.8295 53 -78.2043 54 -78.9508 55 -78.7091 56 -76.8773 57 -78.7661 58 -78.9694 59 -79.2222 60 -77.7678 61 -77.7496 62 -79.0457 63 -77.8111 64 -78.9779 65 -78.4959 66 -79.2254 67 -78.6120 68 -77.5447 69 -77.7117 70 -77.9630 71 -77.5945 72 -78.9796 73 -78.3596 74 -77.5278 75 -77.5794 76 -77.4090 77 -79.0129 78 -78.7225 79 -78.6878 80 -79.4734 81 -77.9425 82 -78.0955 83 -78.3858 84 -78.4388 85 -78.6192 86 -78.3993 87 -42.4288 88 -43.5267 89 -42.8910 90 -44.1126 91 -42.1094 92 -42.1623 93 -42.5322 94 -42.3263 95 -41.9631 96 -41.8931 97 -41.5621 98 -42.8289 99 -42.0541 100 -40.6869 101 -41.7417 102 -40.6972 103 -42.4689 104 -42.7608 105 -41.9700 106 -42.0408 107 -43.0487 108 -42.3027 109 -41.2084 110 -41.4583 111 -41.4141 112 -42.9423 113 -42.0619 114 -41.8844 115 -42.0171 116 -41.8916 117 -42.9671 118 -41.5892 119 -42.8149 120 -41.7734 121 -41.6882 122 -42.0416 123 -41.5836 124 -40.9191 125 -41.7816 126 -42.1441 127 -41.7138 128 -41.6533 129 -41.8579 130 -41.8112 E-fermi : -3.3537 XC(G=0): -4.1943 alpha+bet : -3.3226 Fermi energy: -3.3537307544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9202 2.00000 2 -31.6431 2.00000 3 -31.6070 2.00000 4 -31.5600 2.00000 5 -31.2147 2.00000 6 -31.1972 2.00000 7 -31.1650 2.00000 8 -30.9903 2.00000 9 -27.8139 2.00000 10 -27.1354 2.00000 11 -26.6226 2.00000 12 -26.6049 2.00000 13 -26.5329 2.00000 14 -26.4299 2.00000 15 -26.4170 2.00000 16 -26.2782 2.00000 17 -24.7497 2.00000 18 -24.1653 2.00000 19 -24.1423 2.00000 20 -23.8605 2.00000 21 -23.7761 2.00000 22 -23.7360 2.00000 23 -23.6604 2.00000 24 -23.6200 2.00000 25 -23.6186 2.00000 26 -23.6107 2.00000 27 -23.4595 2.00000 28 -23.4002 2.00000 29 -23.3664 2.00000 30 -23.3509 2.00000 31 -23.3118 2.00000 32 -23.2817 2.00000 33 -23.2096 2.00000 34 -23.1694 2.00000 35 -23.0609 2.00000 36 -23.0373 2.00000 37 -22.9076 2.00000 38 -22.8713 2.00000 39 -22.8438 2.00000 40 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2.00000 139 -9.5537 2.00000 140 -9.4920 2.00000 141 -9.3324 2.00000 142 -9.3266 2.00000 143 -9.3224 2.00000 144 -9.2995 2.00000 145 -9.2727 2.00000 146 -9.2563 2.00000 147 -9.2164 2.00000 148 -9.1773 2.00000 149 -9.0898 2.00000 150 -9.0804 2.00000 151 -9.0099 2.00000 152 -8.9481 2.00000 153 -8.8524 2.00000 154 -8.8277 2.00000 155 -8.7348 2.00000 156 -8.6448 2.00000 157 -8.6004 2.00000 158 -8.5308 2.00000 159 -8.5229 2.00000 160 -8.3515 2.00000 161 -8.3082 2.00000 162 -8.2469 2.00000 163 -8.1288 2.00000 164 -8.0666 2.00000 165 -8.0011 2.00000 166 -7.8452 2.00000 167 -7.5816 2.00000 168 -7.3977 2.00000 169 -7.3799 2.00000 170 -7.3172 2.00000 171 -7.2595 2.00000 172 -7.2275 2.00000 173 -7.1988 2.00000 174 -7.1534 2.00000 175 -7.1126 2.00000 176 -7.0380 2.00000 177 -6.9894 2.00000 178 -6.9616 2.00000 179 -6.9283 2.00000 180 -6.8677 2.00000 181 -6.8329 2.00000 182 -6.8314 2.00000 183 -6.8028 2.00000 184 -6.7670 2.00000 185 -6.7071 2.00000 186 -6.6872 2.00000 187 -6.6689 2.00000 188 -6.6192 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----------------------------------------------------------------------------------------------- 0.941E+02 -.334E+00 -.493E+02 -.171E-12 0.238E-12 -.169E-11 -.942E+02 0.288E+00 0.493E+02 0.272E-01 0.631E-01 0.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23759 8.31313 3.65583 -0.002750 -0.009176 0.032724 5.30768 7.92121 6.43112 -0.022897 -0.002601 0.013520 5.78648 13.02355 5.77586 0.021670 0.011632 0.043843 5.63350 2.94792 6.45994 -0.000520 -0.025301 -0.010878 0.19202 -0.10077 6.29001 -0.016306 0.068616 0.016906 3.82189 -0.12309 3.69607 -0.046670 0.034432 0.019947 2.82300 5.01850 3.87696 0.001197 0.023894 -0.016716 2.94250 11.10041 4.14598 -0.001296 0.024392 0.042345 9.13653 12.12523 4.74734 -0.013567 0.053939 0.023550 8.88003 3.93035 5.00884 0.001914 -0.066240 0.051967 2.38487 13.05675 0.98985 -0.010867 -0.049546 0.052894 1.65768 2.89547 8.41647 -0.154753 0.008332 0.049093 0.82339 7.50673 0.84429 0.092038 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7.59707 10.91393 5.49550 -0.041408 -0.013330 -0.067723 7.41528 5.13605 5.81492 -0.003495 -0.003049 -0.018190 2.41344 15.01584 9.49098 -0.058659 -0.088201 -0.064553 2.23299 1.63242 9.92680 0.019860 0.031436 0.006054 7.00115 11.22115 10.01865 -0.050559 -0.087515 -0.035453 7.37427 5.95989 9.25081 -0.059221 -0.165309 -0.082896 0.78829 11.03597 6.02498 0.010063 -0.026284 -0.021590 0.73206 5.17974 5.85556 -0.008767 0.049278 0.028827 3.25534 7.93046 2.70867 -0.053873 0.002586 0.002610 4.12836 4.07190 1.49748 0.051352 -0.015477 -0.031098 4.08991 11.91587 1.34377 0.059455 0.064464 0.060052 8.17414 4.47825 1.29105 0.061819 0.112011 0.076459 8.52627 10.96009 1.07531 -0.075084 -0.056886 0.052793 0.87585 5.48274 1.33435 -0.207868 0.061740 0.104989 1.28503 11.51380 1.40221 0.060779 0.046684 -0.035366 8.57349 6.87639 1.38480 0.064021 0.017055 0.038329 0.54926 9.22295 1.58436 0.084484 0.054991 0.107691 3.86999 1.60241 1.32381 -0.068454 0.018302 -0.008722 3.93024 14.27176 1.45724 -0.015583 0.060853 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0.015219 -0.009056 -0.038555 4.14278 8.30657 2.97501 0.032844 -0.034881 0.015039 7.22507 1.14708 0.90542 0.015707 0.023201 -0.012480 7.50599 -0.32874 0.53202 0.009832 0.033695 -0.004384 5.40809 -0.78441 9.16266 -0.064995 -0.030635 0.108081 4.66854 -1.14194 10.55098 0.039673 -0.072864 -0.153022 1.48762 2.60309 4.86653 -0.009361 -0.017231 -0.010863 1.77381 13.56225 4.86836 -0.044491 -0.001560 0.009454 0.64373 2.07380 3.65923 0.031094 0.021650 0.009496 0.88222 14.15337 3.72542 0.030264 -0.008335 0.001106 5.72119 7.25321 0.46459 0.054202 -0.082906 -0.057052 5.18280 10.11768 0.85758 0.009905 -0.060409 -0.029352 7.12691 6.66913 0.41904 -0.129823 -0.040373 -0.044284 6.64431 9.81730 0.53636 0.013198 -0.009393 0.016308 0.51952 1.05406 0.26177 0.047635 0.114260 -0.058906 0.62661 14.79777 1.33704 -0.046435 0.003715 0.034336 2.08736 1.24529 0.44186 0.026235 0.097220 0.003022 1.38858 15.41945 0.14757 -0.043122 -0.128383 -0.007674 7.42131 1.81956 4.41882 -0.003463 0.014505 -0.016331 7.72924 14.25449 3.91699 -0.002540 -0.093300 -0.018532 7.01440 2.73238 3.20250 -0.005060 0.014883 -0.046174 7.35202 13.19186 2.80044 -0.022339 -0.010486 0.003410 5.84265 -0.05339 7.14214 0.066571 0.006595 0.018174 4.35077 -0.42565 7.35035 0.029638 0.061011 0.031561 ----------------------------------------------------------------------------------- total drift: -0.102673 0.017080 0.143261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9508961496 eV energy without entropy= -677.9508961496 energy(sigma->0) = -677.95089615 d Force = 0.2562272E-01[ 0.191E-01, 0.321E-01] d Energy = 0.2550604E-01 0.117E-03 d Force =-0.3768187E+01[-0.369E+01,-0.385E+01] d Ewald =-0.3768073E+01-0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025506 1 .order -0.025623 -0.032122 -0.019124 (g-gl).g = 0.124E+00 g.g = 0.124E+00 gl.gl = 0.115E+00 g(Force) = 0.124E+00 g(Stress)= 0.000E+00 ortho = 0.116E-02 gamma = 1.08359 trial = 0.25733 opt step = 0.63594 (harmonic = 0.63594) maximal distance =0.03980698 next E = -677.965081 (d E = -0.03969) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2802031E-01 (-0.2190389E+01) number of electron 559.9999954 magnetization augmentation part 34.7682582 magnetization free energy = -0.668671501184E+03 energy without entropy= -0.668671501184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4444831E-01 (-0.4971900E-01) number of electron 559.9999954 magnetization augmentation part 34.7700883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.668715949498E+03 energy without entropy= -0.668715949498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2747078E-02 (-0.1107551E-02) number of electron 559.9999954 magnetization augmentation part 34.7670059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 1.0125 1.9138 free energy = -0.668713202420E+03 energy without entropy= -0.668713202420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6528859E-03 (-0.9258538E-03) number of electron 559.9999954 magnetization augmentation part 34.7666150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.1385 0.9224 0.9224 free energy = -0.668712549534E+03 energy without entropy= -0.668712549534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5797116E-04 (-0.1719813E-03) number of electron 559.9999954 magnetization augmentation part 34.7667831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.4320 1.0199 1.0199 0.8411 free energy = -0.668712491563E+03 energy without entropy= -0.668712491563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3735354E-04 (-0.5581184E-04) number of electron 559.9999954 magnetization augmentation part 34.7667831 magnetization free energy = -0.668712528917E+03 energy without entropy= -0.668712528917E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1785 2 -38.8758 3 -38.4515 4 -38.4215 5 -38.2444 6 -38.4813 7 -38.8360 8 -38.9158 9 -42.6262 10 -42.7397 11 -43.5747 12 -43.2142 13 -44.6514 14 -43.6094 15 -43.6236 16 -43.3010 17 -98.2643 18 -97.8010 19 -98.2460 20 -98.1607 21 -99.4208 22 -98.7492 23 -98.0393 24 -98.0251 25 -97.8957 26 -97.1394 27 -96.6251 28 -97.1830 29 -96.7143 30 -96.6562 31 -97.3877 32 -96.9054 33 -78.0991 34 -77.4404 35 -77.7991 36 -77.4964 37 -78.1128 38 -77.2202 39 -77.5881 40 -77.4269 41 -77.6357 42 -78.0758 43 -78.0792 44 -78.0857 45 -77.9220 46 -77.6218 47 -77.5806 48 -77.5928 49 -79.6104 50 -80.0993 51 -78.9122 52 -78.8192 53 -78.2160 54 -78.9573 55 -78.7203 56 -76.8792 57 -78.7651 58 -78.9657 59 -79.2158 60 -77.7664 61 -77.7687 62 -79.0405 63 -77.8220 64 -78.9614 65 -78.4940 66 -79.1817 67 -78.5997 68 -77.5342 69 -77.7221 70 -77.9547 71 -77.6107 72 -78.9664 73 -78.3771 74 -77.5257 75 -77.5680 76 -77.4133 77 -79.0319 78 -78.7054 79 -78.6845 80 -79.4458 81 -77.9585 82 -78.1075 83 -78.3780 84 -78.4352 85 -78.6109 86 -78.3785 87 -42.4295 88 -43.5218 89 -42.9469 90 -44.1552 91 -42.1017 92 -42.1272 93 -42.5227 94 -42.3244 95 -41.9638 96 -41.8760 97 -41.5660 98 -42.8255 99 -42.0597 100 -40.6886 101 -41.7611 102 -40.7199 103 -42.4916 104 -42.7701 105 -41.9665 106 -42.0568 107 -43.0459 108 -42.3199 109 -41.2016 110 -41.4721 111 -41.4989 112 -42.9219 113 -42.0350 114 -41.9004 115 -41.9973 116 -41.9065 117 -42.9523 118 -41.5908 119 -42.7979 120 -41.7531 121 -41.6942 122 -42.0314 123 -41.5397 124 -40.8790 125 -41.7799 126 -42.1320 127 -41.7265 128 -41.6349 129 -41.8702 130 -41.7947 E-fermi : -3.3541 XC(G=0): -4.1963 alpha+bet : -3.3226 Fermi energy: -3.3540827640 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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(eV/Angst) ----------------------------------------------------------------------------------- 8.24312 8.31529 3.65752 0.003109 -0.014000 0.025751 5.30380 7.92354 6.42624 -0.013575 -0.002586 0.017001 5.78872 13.02645 5.77883 0.012475 0.007496 0.042001 5.63525 2.95269 6.46098 -0.006362 -0.034428 -0.012049 0.19030 -0.10108 6.28834 -0.017368 0.079327 0.008346 3.82086 -0.11984 3.70013 -0.050306 0.034303 0.015432 2.82037 5.02344 3.87580 0.004354 0.021486 -0.012740 2.94466 11.09904 4.14581 -0.001042 0.031466 0.048626 9.13578 12.12527 4.74888 -0.014457 0.058986 0.017077 8.87832 3.92972 5.00795 0.010276 -0.062420 0.044987 2.39102 13.05882 0.98987 -0.044464 -0.072922 0.057747 1.66050 2.89099 8.41956 -0.163612 0.025084 0.034236 0.83026 7.50991 0.84860 0.076653 -0.149769 -0.083354 2.23831 8.24263 8.08376 0.017849 -0.016649 0.036998 6.08388 4.72443 1.45022 -0.043842 0.114119 0.000581 5.95259 12.83217 9.43241 -0.047640 0.146557 0.116097 8.68524 13.21723 7.83444 0.039930 -0.078261 -0.139781 8.63513 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----------------------------------------------------------------------------------- total drift: -0.034373 -0.034898 0.117399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9647795238 eV energy without entropy= -677.9647795238 energy(sigma->0) = -677.96477952 d Force = 0.1375483E-01[-0.627E-03, 0.281E-01] d Energy = 0.1388337E-01-0.129E-03 d Force =-0.5258087E+01[-0.509E+01,-0.543E+01] d Ewald =-0.5257673E+01-0.414E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3405711E-02 (-0.1012280E+01) number of electron 559.9999946 magnetization augmentation part 34.7750334 magnetization free energy = -0.668715897274E+03 energy without entropy= -0.668715897274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2054493E-01 (-0.2290445E-01) number of electron 559.9999946 magnetization augmentation part 34.7754888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.668736442206E+03 energy without entropy= -0.668736442206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1184998E-02 (-0.5053362E-03) number of electron 559.9999946 magnetization augmentation part 34.7739925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 1.0911 1.6451 free energy = -0.668735257208E+03 energy without entropy= -0.668735257208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2976259E-03 (-0.2873537E-03) number of electron 559.9999946 magnetization augmentation part 34.7737752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.0096 0.9956 0.9956 free energy = -0.668734959582E+03 energy without entropy= -0.668734959582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3023014E-04 (-0.5370240E-04) number of electron 559.9999946 magnetization augmentation part 34.7737752 magnetization free energy = -0.668734989813E+03 energy without entropy= -0.668734989813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1719 2 -38.8752 3 -38.4536 4 -38.4080 5 -38.2360 6 -38.4717 7 -38.8341 8 -38.9183 9 -42.6257 10 -42.7289 11 -43.5647 12 -43.2145 13 -44.6549 14 -43.6103 15 -43.6296 16 -43.3003 17 -98.2620 18 -97.7994 19 -98.2431 20 -98.1548 21 -99.4122 22 -98.7430 23 -98.0336 24 -98.0254 25 -97.8951 26 -97.1370 27 -96.6186 28 -97.1699 29 -96.7089 30 -96.6378 31 -97.3818 32 -96.9081 33 -78.0886 34 -77.4358 35 -77.7945 36 -77.5174 37 -78.1007 38 -77.2207 39 -77.5789 40 -77.4175 41 -77.6303 42 -78.0843 43 -78.0730 44 -78.0691 45 -77.9487 46 -77.6022 47 -77.5847 48 -77.5863 49 -79.6103 50 -80.0998 51 -78.9150 52 -78.8105 53 -78.2222 54 -78.9621 55 -78.7171 56 -76.8931 57 -78.7612 58 -78.9624 59 -79.2290 60 -77.7690 61 -77.8129 62 -79.0499 63 -77.8213 64 -78.9853 65 -78.4838 66 -79.1479 67 -78.6160 68 -77.5365 69 -77.7059 70 -77.9358 71 -77.5764 72 -78.9377 73 -78.3416 74 -77.5183 75 -77.5774 76 -77.4105 77 -79.0410 78 -78.6933 79 -78.6805 80 -79.4485 81 -77.9752 82 -78.1093 83 -78.3736 84 -78.4234 85 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------------------------------------------------------------------------------------- Total 1.68795 -4.45492 -2.89825 -2.27376 0.35430 -0.85658 in kB 0.76272 -2.01299 -1.30960 -1.02742 0.16009 -0.38705 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.418E+02 0.151E+02 0.305E+03 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0.014821 5.79039 13.02848 5.78144 0.004967 -0.001207 0.038820 5.63629 2.95527 6.46146 -0.011951 -0.041554 -0.015041 0.18889 -0.10001 6.28738 -0.018111 0.085801 0.005526 3.81937 -0.11716 3.70304 -0.052149 0.037898 0.012637 2.81872 5.02702 3.87484 0.006130 0.017218 -0.007868 2.94605 11.09865 4.14648 -0.009961 0.033116 0.052625 9.13506 12.12625 4.75015 -0.011375 0.047178 -0.018246 8.87736 3.92831 5.00809 0.010355 -0.055080 0.030541 2.39433 13.05900 0.99081 -0.074403 -0.052880 0.053807 1.65972 2.88845 8.42212 -0.144046 0.015773 0.015674 0.83598 7.50958 0.85009 0.042974 -0.128219 -0.061038 2.23864 8.24074 8.08321 0.019553 0.012054 0.045188 6.08222 4.72844 1.44856 -0.042835 0.094639 0.015633 5.95307 12.83434 9.43484 -0.028111 0.132597 0.096313 8.68763 13.21906 7.83300 -0.013372 -0.085091 0.038115 8.63499 2.61206 8.04143 -0.020438 -0.069897 -0.018738 4.22298 10.61977 8.13732 0.129588 0.026517 -0.046674 3.66271 5.38466 7.87562 -0.086318 -0.098956 -0.017069 -0.53070 5.49567 1.86993 -0.048570 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-0.010773 -0.018857 0.88979 14.15376 3.72970 0.009313 0.040435 -0.011182 5.73817 7.27270 0.45913 -0.025405 0.082930 -0.013119 5.17666 10.10377 0.85586 0.006090 -0.065418 -0.030484 7.13452 6.67201 0.42866 0.068110 0.047502 -0.012317 6.64115 9.80262 0.54890 -0.066539 -0.048705 0.000698 0.52367 1.04685 0.24144 0.016514 0.122301 -0.035547 0.59738 14.77035 1.33550 0.045790 -0.016800 -0.055421 2.09315 1.23288 0.42869 -0.060545 0.056913 -0.061969 1.38690 15.41187 0.16380 -0.057599 -0.143174 0.010373 7.41949 1.81648 4.41230 -0.002939 0.020234 -0.016816 7.72163 14.25317 3.92204 -0.011017 0.001275 0.005004 7.01417 2.73199 3.19726 -0.012583 0.014340 -0.052042 7.34466 13.19218 2.80484 -0.003462 -0.001062 0.032134 5.84435 -0.05671 7.15137 0.037512 0.024935 0.036422 4.35274 -0.42021 7.35969 -0.051522 0.032573 -0.034071 ----------------------------------------------------------------------------------- total drift: 0.006265 -0.032987 0.130762 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9882613966 eV energy without entropy= -677.9882613966 energy(sigma->0) = -677.98826140 d Force = 0.2320688E-01[ 0.144E-01, 0.320E-01] d Energy = 0.2348187E-01-0.275E-03 d Force =-0.8159087E+01[-0.806E+01,-0.825E+01] d Ewald =-0.8159222E+01 0.136E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023482 1 .order -0.023207 -0.032018 -0.014395 (g-gl).g = 0.920E-01 g.g = 0.974E-01 gl.gl = 0.124E+00 g(Force) = 0.974E-01 g(Stress)= 0.000E+00 ortho =-0.166E-02 gamma = 0.74412 trial = 0.33305 opt step = 0.60512 (harmonic = 0.60512) maximal distance =0.02785512 next E = -677.993866 (d E = -0.02909) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7814621E-02 (-0.6736837E+00) number of electron 559.9999946 magnetization augmentation part 34.7800482 magnetization free energy = -0.668727144961E+03 energy without entropy= -0.668727144961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1368160E-01 (-0.1526649E-01) number of electron 559.9999946 magnetization augmentation part 34.7804510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.668740826564E+03 energy without entropy= -0.668740826564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7902833E-03 (-0.3337022E-03) number of electron 559.9999946 magnetization augmentation part 34.7794578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 1.0805 1.6782 free energy = -0.668740036281E+03 energy without entropy= -0.668740036281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1813165E-03 (-0.1974699E-03) number of electron 559.9999946 magnetization augmentation part 34.7793182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.0169 0.9953 0.9953 free energy = -0.668739854964E+03 energy without entropy= -0.668739854964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2144556E-04 (-0.3667804E-04) number of electron 559.9999946 magnetization augmentation part 34.7793182 magnetization free energy = -0.668739876410E+03 energy without entropy= -0.668739876410E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1658 2 -38.8752 3 -38.4546 4 -38.3967 5 -38.2275 6 -38.4626 7 -38.8332 8 -38.9207 9 -42.6238 10 -42.7191 11 -43.5548 12 -43.2153 13 -44.6606 14 -43.6108 15 -43.6360 16 -43.2966 17 -98.2596 18 -97.7994 19 -98.2377 20 -98.1505 21 -99.4058 22 -98.7378 23 -98.0291 24 -98.0243 25 -97.8946 26 -97.1347 27 -96.6121 28 -97.1588 29 -96.7031 30 -96.6211 31 -97.3778 32 -96.9106 33 -78.0772 34 -77.4327 35 -77.7891 36 -77.5362 37 -78.0864 38 -77.2225 39 -77.5708 40 -77.4089 41 -77.6248 42 -78.0909 43 -78.0636 44 -78.0579 45 -77.9691 46 -77.5890 47 -77.5863 48 -77.5801 49 -79.6100 50 -80.1043 51 -78.9148 52 -78.8048 53 -78.2239 54 -78.9663 55 -78.7129 56 -76.9052 57 -78.7567 58 -78.9593 59 -79.2420 60 -77.7734 61 -77.8454 62 -79.0586 63 -77.8186 64 -79.0047 65 -78.4755 66 -79.1225 67 -78.6333 68 -77.5383 69 -77.6935 70 -77.9190 71 -77.5453 72 -78.9147 73 -78.3101 74 -77.5116 75 -77.5849 76 -77.4064 77 -79.0445 78 -78.6833 79 -78.6743 80 -79.4505 81 -77.9920 82 -78.1098 83 -78.3699 84 -78.4123 85 -78.5947 86 -78.3718 87 -42.4141 88 -43.5492 89 -42.8768 90 -44.0156 91 -42.1240 92 -42.1336 93 -42.5095 94 -42.3055 95 -41.9868 96 -41.8652 97 -41.6361 98 -42.8739 99 -42.0233 100 -40.7745 101 -41.7814 102 -40.8091 103 -42.4849 104 -42.7839 105 -41.9421 106 -42.0317 107 -43.1023 108 -42.3008 109 -41.1955 110 -41.4581 111 -41.5151 112 -43.0303 113 -42.0303 114 -41.9090 115 -41.9810 116 -41.8868 117 -42.9820 118 -41.6712 119 -42.8748 120 -41.7805 121 -41.7124 122 -42.0277 123 -41.5606 124 -40.8717 125 -41.7437 126 -42.1670 127 -41.6924 128 -41.6135 129 -41.8076 130 -41.8630 E-fermi : -3.3477 XC(G=0): -4.1938 alpha+bet : -3.3226 Fermi energy: -3.3477112800 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1310 2.00000 102 -12.1202 2.00000 103 -11.9821 2.00000 104 -11.8450 2.00000 105 -11.7839 2.00000 106 -11.6208 2.00000 107 -11.5574 2.00000 108 -11.4993 2.00000 109 -11.4745 2.00000 110 -11.3623 2.00000 111 -11.3160 2.00000 112 -11.1870 2.00000 113 -11.1694 2.00000 114 -11.1486 2.00000 115 -11.1053 2.00000 116 -11.0258 2.00000 117 -10.9519 2.00000 118 -10.9108 2.00000 119 -10.8683 2.00000 120 -10.7714 2.00000 121 -10.7352 2.00000 122 -10.6348 2.00000 123 -10.6245 2.00000 124 -10.5914 2.00000 125 -10.4952 2.00000 126 -10.4580 2.00000 127 -10.3432 2.00000 128 -10.2787 2.00000 129 -10.2069 2.00000 130 -10.0397 2.00000 131 -9.9715 2.00000 132 -9.9364 2.00000 133 -9.8049 2.00000 134 -9.7485 2.00000 135 -9.7134 2.00000 136 -9.6436 2.00000 137 -9.6274 2.00000 138 -9.5830 2.00000 139 -9.5412 2.00000 140 -9.5130 2.00000 141 -9.3370 2.00000 142 -9.3246 2.00000 143 -9.3110 2.00000 144 -9.2918 2.00000 145 -9.2798 2.00000 146 -9.2457 2.00000 147 -9.2273 2.00000 148 -9.1692 2.00000 149 -9.0683 2.00000 150 -9.0645 2.00000 151 -9.0075 2.00000 152 -8.9263 2.00000 153 -8.8536 2.00000 154 -8.8265 2.00000 155 -8.7258 2.00000 156 -8.6526 2.00000 157 -8.6015 2.00000 158 -8.5440 2.00000 159 -8.5031 2.00000 160 -8.3486 2.00000 161 -8.2954 2.00000 162 -8.2386 2.00000 163 -8.1104 2.00000 164 -8.0414 2.00000 165 -7.9841 2.00000 166 -7.8306 2.00000 167 -7.5659 2.00000 168 -7.4258 2.00000 169 -7.3707 2.00000 170 -7.3238 2.00000 171 -7.2625 2.00000 172 -7.2214 2.00000 173 -7.1922 2.00000 174 -7.1492 2.00000 175 -7.0950 2.00000 176 -7.0294 2.00000 177 -6.9838 2.00000 178 -6.9671 2.00000 179 -6.9435 2.00000 180 -6.8808 2.00000 181 -6.8368 2.00000 182 -6.8241 2.00000 183 -6.7943 2.00000 184 -6.7638 2.00000 185 -6.7031 2.00000 186 -6.6801 2.00000 187 -6.6599 2.00000 188 -6.6153 2.00000 189 -6.6015 2.00000 190 -6.5836 2.00000 191 -6.5482 2.00000 192 -6.4599 2.00000 193 -6.4175 2.00000 194 -6.3790 2.00000 195 -6.3753 2.00000 196 -6.3659 2.00000 197 -6.3238 2.00000 198 -6.2943 2.00000 199 -6.2811 2.00000 200 -6.2495 2.00000 201 -6.2326 2.00000 202 -6.2133 2.00000 203 -6.1832 2.00000 204 -6.1720 2.00000 205 -6.1554 2.00000 206 -6.1205 2.00000 207 -6.0920 2.00000 208 -6.0553 2.00000 209 -6.0341 2.00000 210 -6.0078 2.00000 211 -5.9930 2.00000 212 -5.9635 2.00000 213 -5.9336 2.00000 214 -5.9234 2.00000 215 -5.8672 2.00000 216 -5.8582 2.00000 217 -5.8493 2.00000 218 -5.7715 2.00000 219 -5.7341 2.00000 220 -5.7270 2.00000 221 -5.6937 2.00000 222 -5.6805 2.00000 223 -5.5954 2.00000 224 -5.5932 2.00000 225 -5.5508 2.00000 226 -5.5391 2.00000 227 -5.5147 2.00000 228 -5.4991 2.00000 229 -5.4220 2.00000 230 -5.3996 2.00000 231 -5.3769 2.00000 232 -5.3540 2.00000 233 -5.3238 2.00000 234 -5.2761 2.00000 235 -5.2746 2.00000 236 -5.1587 2.00000 237 -5.1180 2.00000 238 -5.0606 2.00000 239 -4.9834 2.00000 240 -4.9678 2.00000 241 -4.9486 2.00000 242 -4.8927 2.00000 243 -4.8589 2.00000 244 -4.8376 2.00000 245 -4.8340 2.00000 246 -4.8266 2.00000 247 -4.6647 2.00000 248 -4.6345 2.00000 249 -4.6230 2.00000 250 -4.5730 2.00000 251 -4.5626 2.00000 252 -4.5433 2.00000 253 -4.5342 2.00000 254 -4.4965 2.00000 255 -4.4790 2.00000 256 -4.4620 2.00000 257 -4.4503 2.00000 258 -4.4356 2.00000 259 -4.4131 2.00000 260 -4.3778 2.00000 261 -4.3631 2.00000 262 -4.3256 2.00000 263 -4.2959 2.00000 264 -4.2678 2.00000 265 -4.2591 2.00000 266 -4.2213 2.00000 267 -4.1578 2.00000 268 -4.1137 2.00000 269 -4.1096 2.00000 270 -4.0956 2.00000 271 -4.0684 2.00000 272 -4.0238 2.00000 273 -3.9950 2.00000 274 -3.9734 2.00000 275 -3.9593 2.00000 276 -3.9565 2.00000 277 -3.9319 2.00000 278 -3.9231 2.00000 279 -3.8236 2.00000 280 -3.6552 2.00000 281 0.1600 0.00000 282 0.9339 0.00000 283 1.3631 0.00000 284 1.4221 0.00000 285 1.6136 0.00000 286 1.7046 0.00000 287 1.8042 0.00000 288 1.8953 0.00000 289 2.2501 0.00000 290 2.3423 0.00000 291 2.5259 0.00000 292 2.6596 0.00000 293 2.7259 0.00000 294 2.7674 0.00000 295 2.8752 0.00000 296 2.9579 0.00000 297 2.9700 0.00000 298 3.0270 0.00000 299 3.0891 0.00000 300 3.0993 0.00000 301 3.1445 0.00000 302 3.2280 0.00000 303 3.2880 0.00000 304 3.3637 0.00000 305 3.3776 0.00000 306 3.3930 0.00000 307 3.4261 0.00000 308 3.4435 0.00000 309 3.5058 0.00000 310 3.5232 0.00000 311 3.5901 0.00000 312 3.6222 0.00000 313 3.6400 0.00000 314 3.6789 0.00000 315 3.7094 0.00000 316 3.7213 0.00000 317 3.7852 0.00000 318 3.8016 0.00000 319 3.8321 0.00000 320 3.8401 0.00000 321 3.8870 0.00000 322 3.9229 0.00000 323 3.9529 0.00000 324 3.9704 0.00000 325 4.0480 0.00000 326 4.0651 0.00000 327 4.0962 0.00000 328 4.1507 0.00000 329 4.1640 0.00000 330 4.1824 0.00000 331 4.2131 0.00000 332 4.2291 0.00000 333 4.2752 0.00000 334 4.2812 0.00000 335 4.3003 0.00000 336 4.3314 0.00000 337 4.3711 0.00000 338 4.3878 0.00000 339 4.4092 0.00000 340 4.4206 0.00000 341 4.4664 0.00000 342 4.5168 0.00000 343 4.5247 0.00000 344 4.5403 0.00000 345 4.5802 0.00000 346 4.6086 0.00000 347 4.6211 0.00000 348 4.6298 0.00000 349 4.6686 0.00000 350 4.6929 0.00000 351 4.7062 0.00000 352 4.7473 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9073 2.00000 2 -31.6503 2.00000 3 -31.6050 2.00000 4 -31.5507 2.00000 5 -31.2009 2.00000 6 -31.1843 2.00000 7 -31.1173 2.00000 8 -30.9661 2.00000 9 -27.8785 2.00000 10 -27.1077 2.00000 11 -26.6288 2.00000 12 -26.6033 2.00000 13 -26.5287 2.00000 14 -26.4467 2.00000 15 -26.3970 2.00000 16 -26.2397 2.00000 17 -24.7102 2.00000 18 -24.1916 2.00000 19 -24.1517 2.00000 20 -23.9452 2.00000 21 -23.7965 2.00000 22 -23.7244 2.00000 23 -23.7079 2.00000 24 -23.6526 2.00000 25 -23.6104 2.00000 26 -23.6074 2.00000 27 -23.4369 2.00000 28 -23.4016 2.00000 29 -23.3637 2.00000 30 -23.3237 2.00000 31 -23.3119 2.00000 32 -23.2789 2.00000 33 -23.1909 2.00000 34 -23.1640 2.00000 35 -23.0298 2.00000 36 -23.0261 2.00000 37 -22.9111 2.00000 38 -22.8503 2.00000 39 -22.8418 2.00000 40 -22.8160 2.00000 41 -22.6108 2.00000 42 -22.5866 2.00000 43 -22.5165 2.00000 44 -22.4711 2.00000 45 -22.4531 2.00000 46 -22.4461 2.00000 47 -22.4217 2.00000 48 -22.4008 2.00000 49 -22.3907 2.00000 50 -22.3581 2.00000 51 -22.3338 2.00000 52 -22.2584 2.00000 53 -22.2474 2.00000 54 -22.2447 2.00000 55 -22.2394 2.00000 56 -22.1984 2.00000 57 -22.0757 2.00000 58 -21.9992 2.00000 59 -21.9830 2.00000 60 -21.9341 2.00000 61 -21.8257 2.00000 62 -21.5745 2.00000 63 -17.5309 2.00000 64 -17.0894 2.00000 65 -16.8352 2.00000 66 -16.8059 2.00000 67 -16.6861 2.00000 68 -16.3272 2.00000 69 -16.2525 2.00000 70 -16.2340 2.00000 71 -15.4358 2.00000 72 -15.4168 2.00000 73 -15.3799 2.00000 74 -15.2260 2.00000 75 -15.1708 2.00000 76 -15.1474 2.00000 77 -15.1312 2.00000 78 -15.1003 2.00000 79 -15.0777 2.00000 80 -15.0486 2.00000 81 -15.0424 2.00000 82 -15.0268 2.00000 83 -14.7862 2.00000 84 -14.7392 2.00000 85 -14.7201 2.00000 86 -14.6891 2.00000 87 -14.6845 2.00000 88 -14.6530 2.00000 89 -14.6440 2.00000 90 -14.6335 2.00000 91 -14.6004 2.00000 92 -14.5068 2.00000 93 -14.4726 2.00000 94 -14.4463 2.00000 95 -13.4529 2.00000 96 -13.2273 2.00000 97 -12.7960 2.00000 98 -12.5651 2.00000 99 -12.5281 2.00000 100 -12.4264 2.00000 101 -12.1303 2.00000 102 -12.1200 2.00000 103 -11.9871 2.00000 104 -11.8579 2.00000 105 -11.7983 2.00000 106 -11.6202 2.00000 107 -11.5638 2.00000 108 -11.5127 2.00000 109 -11.4499 2.00000 110 -11.3675 2.00000 111 -11.3099 2.00000 112 -11.1916 2.00000 113 -11.1740 2.00000 114 -11.1459 2.00000 115 -11.0982 2.00000 116 -11.0084 2.00000 117 -10.9456 2.00000 118 -10.9300 2.00000 119 -10.8729 2.00000 120 -10.7896 2.00000 121 -10.7402 2.00000 122 -10.6470 2.00000 123 -10.6134 2.00000 124 -10.5985 2.00000 125 -10.4980 2.00000 126 -10.4229 2.00000 127 -10.3491 2.00000 128 -10.2811 2.00000 129 -10.2139 2.00000 130 -10.0148 2.00000 131 -9.9666 2.00000 132 -9.9593 2.00000 133 -9.7862 2.00000 134 -9.7286 2.00000 135 -9.6674 2.00000 136 -9.6619 2.00000 137 -9.6248 2.00000 138 -9.6179 2.00000 139 -9.6017 2.00000 140 -9.4477 2.00000 141 -9.3430 2.00000 142 -9.3379 2.00000 143 -9.3227 2.00000 144 -9.2958 2.00000 145 -9.2746 2.00000 146 -9.2509 2.00000 147 -9.2278 2.00000 148 -9.1648 2.00000 149 -9.0682 2.00000 150 -9.0625 2.00000 151 -9.0114 2.00000 152 -8.8821 2.00000 153 -8.8575 2.00000 154 -8.8009 2.00000 155 -8.7294 2.00000 156 -8.6685 2.00000 157 -8.6438 2.00000 158 -8.5431 2.00000 159 -8.5206 2.00000 160 -8.3246 2.00000 161 -8.3048 2.00000 162 -8.2403 2.00000 163 -8.1019 2.00000 164 -8.0417 2.00000 165 -7.9987 2.00000 166 -7.8136 2.00000 167 -7.5490 2.00000 168 -7.4257 2.00000 169 -7.3616 2.00000 170 -7.3135 2.00000 171 -7.2448 2.00000 172 -7.2346 2.00000 173 -7.1681 2.00000 174 -7.1026 2.00000 175 -7.0904 2.00000 176 -7.0865 2.00000 177 -7.0414 2.00000 178 -6.9836 2.00000 179 -6.9232 2.00000 180 -6.8981 2.00000 181 -6.8177 2.00000 182 -6.8091 2.00000 183 -6.7904 2.00000 184 -6.7338 2.00000 185 -6.6850 2.00000 186 -6.6669 2.00000 187 -6.6621 2.00000 188 -6.6193 2.00000 189 -6.5958 2.00000 190 -6.5661 2.00000 191 -6.5450 2.00000 192 -6.4348 2.00000 193 -6.3980 2.00000 194 -6.3748 2.00000 195 -6.3613 2.00000 196 -6.3533 2.00000 197 -6.3297 2.00000 198 -6.3201 2.00000 199 -6.2932 2.00000 200 -6.2649 2.00000 201 -6.2434 2.00000 202 -6.2365 2.00000 203 -6.2159 2.00000 204 -6.2062 2.00000 205 -6.1470 2.00000 206 -6.1310 2.00000 207 -6.1179 2.00000 208 -6.0734 2.00000 209 -6.0112 2.00000 210 -6.0042 2.00000 211 -5.9672 2.00000 212 -5.9467 2.00000 213 -5.9305 2.00000 214 -5.9249 2.00000 215 -5.8648 2.00000 216 -5.8518 2.00000 217 -5.7958 2.00000 218 -5.7633 2.00000 219 -5.7370 2.00000 220 -5.7198 2.00000 221 -5.7079 2.00000 222 -5.6695 2.00000 223 -5.6382 2.00000 224 -5.5790 2.00000 225 -5.5590 2.00000 226 -5.5467 2.00000 227 -5.5348 2.00000 228 -5.5013 2.00000 229 -5.4301 2.00000 230 -5.4050 2.00000 231 -5.3944 2.00000 232 -5.3481 2.00000 233 -5.3115 2.00000 234 -5.3041 2.00000 235 -5.2765 2.00000 236 -5.1552 2.00000 237 -5.1197 2.00000 238 -5.0601 2.00000 239 -4.9946 2.00000 240 -4.9734 2.00000 241 -4.9509 2.00000 242 -4.8917 2.00000 243 -4.8566 2.00000 244 -4.8461 2.00000 245 -4.8427 2.00000 246 -4.8314 2.00000 247 -4.6468 2.00000 248 -4.6316 2.00000 249 -4.6224 2.00000 250 -4.5929 2.00000 251 -4.5614 2.00000 252 -4.5485 2.00000 253 -4.5347 2.00000 254 -4.5049 2.00000 255 -4.4664 2.00000 256 -4.4602 2.00000 257 -4.4553 2.00000 258 -4.4319 2.00000 259 -4.4115 2.00000 260 -4.3840 2.00000 261 -4.3627 2.00000 262 -4.3281 2.00000 263 -4.3225 2.00000 264 -4.2596 2.00000 265 -4.2404 2.00000 266 -4.2259 2.00000 267 -4.1560 2.00000 268 -4.1419 2.00000 269 -4.1161 2.00000 270 -4.0804 2.00000 271 -4.0664 2.00000 272 -4.0282 2.00000 273 -3.9927 2.00000 274 -3.9747 2.00000 275 -3.9690 2.00000 276 -3.9580 2.00000 277 -3.9321 2.00000 278 -3.9078 2.00000 279 -3.8277 2.00000 280 -3.6610 2.00000 281 0.3962 0.00000 282 1.0452 0.00000 283 1.2731 0.00000 284 1.4142 0.00000 285 1.5613 0.00000 286 1.6995 0.00000 287 1.8641 0.00000 288 2.0826 0.00000 289 2.2546 0.00000 290 2.3383 0.00000 291 2.3919 0.00000 292 2.4666 0.00000 293 2.5659 0.00000 294 2.6825 0.00000 295 2.7362 0.00000 296 2.8116 0.00000 297 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0.00000 350 4.7313 0.00000 351 4.7411 0.00000 352 4.7487 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.610 -0.671 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.671 -1.616 0.001 0.000 -0.003 0.001 0.000 -0.003 0.000 0.001 -17.760 0.002 0.002 -17.478 0.002 0.002 -0.000 0.000 0.002 -17.759 0.001 0.002 -17.477 0.001 -0.002 -0.003 0.002 0.001 -17.762 0.002 0.001 -17.480 0.000 0.001 -17.478 0.002 0.002 -17.193 0.001 0.002 -0.000 0.000 0.002 -17.477 0.001 0.001 -17.193 0.001 -0.002 -0.003 0.002 0.001 -17.480 0.002 0.001 -17.195 0.001 0.000 -0.003 -0.000 0.001 -0.002 -0.000 0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.001 -0.000 0.001 0.000 -0.000 0.000 0.002 -0.000 0.000 0.001 0.001 0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.001 -0.000 -0.001 -0.000 -0.003 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Kinetic 10183.67771 10253.67887 10263.30359 -15.65039 -62.58412 -16.23873 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58110 -10.14064 -7.88371 0.34022 0.10706 0.36414 ------------------------------------------------------------------------------------- Total 2.11839 -4.14875 -2.87198 -2.28883 0.51535 -0.68618 in kB 0.95721 -1.87465 -1.29773 -1.03423 0.23287 -0.31006 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion 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-0.009905 -0.091847 ----------------------------------------------------------------------------------- total drift: -0.010869 -0.063584 0.091507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9939700573 eV energy without entropy= -677.9939700573 energy(sigma->0) = -677.99397006 d Force = 0.5751349E-02[-0.257E-03, 0.118E-01] d Energy = 0.5708661E-02 0.427E-04 d Force =-0.6522821E+01[-0.646E+01,-0.659E+01] d Ewald =-0.6522886E+01 0.657E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6895500E-02 (-0.8106812E+00) number of electron 559.9999955 magnetization augmentation part 34.7760771 magnetization free energy = -0.668746750465E+03 energy without entropy= -0.668746750465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1637593E-01 (-0.1790891E-01) number of electron 559.9999955 magnetization augmentation part 34.7782500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.668763126394E+03 energy without entropy= -0.668763126394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8730369E-03 (-0.3803834E-03) number of electron 559.9999955 magnetization augmentation part 34.7766839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 1.0339 1.7872 free energy = -0.668762253357E+03 energy without entropy= -0.668762253357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1651507E-03 (-0.2779728E-03) number of electron 559.9999955 magnetization augmentation part 34.7759545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.0628 0.9562 0.9562 free energy = -0.668762088207E+03 energy without entropy= -0.668762088207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1204469E-04 (-0.5133792E-04) number of electron 559.9999955 magnetization augmentation part 34.7759545 magnetization free energy = -0.668762100252E+03 energy without entropy= -0.668762100252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251831 Edisp (eV): -9.25536 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101118.99905100196.07783************ 582.40455 212.51336 377.81674 Hartree110280.40906109617.87895-99762.38110 370.75073 82.48760 281.06488 E(xc) -2506.18956 -2507.30199 -2506.05926 0.48525 1.23531 1.54524 Local ************************205612.31929 -945.71890 -228.43624 -645.36010 n-local -667.28657 -679.22398 -680.00419 5.18179 -1.95027 0.11170 augment 154.55303 159.27210 162.06630 -0.29585 -3.57801 -0.14425 Kinetic 10182.81289 10253.48091 10263.35717 -15.60184 -62.00287 -16.18270 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58700 -10.13857 -7.88920 0.33377 0.10982 0.36597 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-.917E+01 0.938E+02 -.274E+02 0.121E+01 -.761E+01 -.239E+01 -.116E-02 -.237E-03 -.377E-03 0.167E+02 0.140E+02 0.111E+03 -.205E+02 -.140E+02 -.118E+03 0.380E+01 0.551E-02 0.655E+01 -.223E-03 -.546E-05 -.643E-03 0.175E+02 -.158E+01 0.131E+03 -.215E+02 0.493E+00 -.137E+03 0.396E+01 0.110E+01 0.628E+01 -.103E-02 0.191E-03 -.638E-03 -.493E+02 -.504E+01 -.270E+02 0.550E+02 0.488E+01 0.219E+02 -.573E+01 0.194E+00 0.520E+01 -.120E-04 0.608E-03 0.748E-03 0.571E+02 0.164E+02 -.422E+02 -.635E+02 -.194E+02 0.385E+02 0.624E+01 0.304E+01 0.366E+01 -.577E-03 0.362E-03 0.679E-03 ----------------------------------------------------------------------------------------------- 0.977E+02 0.272E+01 -.515E+02 -.526E-12 -.185E-12 -.220E-11 -.977E+02 -.285E+01 0.513E+02 0.328E-01 0.533E-01 0.211E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25307 8.31825 3.66188 0.010274 -0.017611 0.025541 5.29635 7.92743 6.41858 0.000734 -0.010496 0.020012 5.79320 13.03185 5.78634 -0.000388 -0.005411 0.043968 5.63785 2.95904 6.46206 -0.025039 -0.056154 -0.020969 0.18632 -0.09718 6.28579 -0.017758 0.086107 0.000099 3.81625 -0.11221 3.70803 -0.056638 0.033004 0.002127 2.81603 5.03326 3.87319 0.008967 0.015043 -0.002938 2.94822 11.09839 4.14827 -0.014997 0.039780 0.054159 9.13374 12.12834 4.75182 -0.006493 0.028309 -0.051935 8.87588 3.92537 5.00856 0.012189 -0.042036 0.012519 2.39882 13.05890 0.99297 -0.084302 -0.027163 0.050868 1.65690 2.88426 8.42647 -0.111381 0.004222 -0.010009 0.84580 7.50776 0.85212 0.013645 -0.062517 -0.019853 2.23949 8.23792 8.08284 0.027187 0.052496 0.052014 6.07899 4.73612 1.44606 -0.039071 0.054785 0.032294 5.95377 12.83933 9.43982 0.020204 0.075184 0.056441 8.69101 13.22111 7.83275 -0.120937 -0.003620 0.164217 8.63447 2.61334 8.03979 0.018852 -0.125434 -0.105963 4.23062 10.61858 8.13537 0.009163 0.028031 0.001144 3.66178 5.38279 7.87646 -0.030225 -0.077883 -0.007807 -0.52908 5.49656 1.86905 -0.091406 0.190038 0.110394 0.14499 10.65530 1.80082 -0.040906 0.182072 0.151088 4.49533 2.71009 2.03052 0.088969 0.000996 0.009720 4.80378 13.13222 1.95389 0.172006 0.203850 -0.020710 2.04396 8.21487 5.64883 0.016355 -0.014159 -0.027457 8.34449 8.02247 6.68304 -0.026193 0.028367 -0.028882 2.97840 14.28939 6.32107 0.025077 -0.010212 0.036056 2.63944 1.96350 6.43827 -0.013683 -0.001288 0.060723 6.72447 -0.04544 5.12293 -0.004358 -0.022205 0.002893 0.62083 0.01191 3.16864 -0.019942 -0.016355 0.019795 5.85699 6.05695 3.46003 -0.011094 -0.013891 -0.065116 5.55288 9.59226 3.76819 -0.025480 0.005717 -0.029126 4.33408 11.96431 8.80803 -0.034637 -0.050141 0.022950 4.64143 4.67085 8.68265 0.061719 -0.044311 0.063338 9.04218 11.82658 8.24229 0.036698 0.114639 -0.026600 9.39151 3.85279 8.47241 0.029112 0.008410 0.032880 7.21395 13.44135 8.09831 -0.044757 -0.038416 0.057505 7.29528 2.52989 8.58951 0.058017 0.013354 0.042635 9.45976 14.24428 8.53915 0.006343 -0.102552 -0.034655 9.54589 1.48936 8.45242 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2.91008 4.16536 -0.013970 0.034926 -0.007723 1.17496 13.27634 4.12750 0.002925 0.002737 -0.044990 6.19793 6.43745 0.24294 -0.122937 -0.131722 0.018111 5.74515 9.39745 0.46399 0.017313 -0.101118 -0.040447 1.40399 0.83404 -0.16139 -0.003226 -0.057688 0.000151 1.13073 14.47336 0.56157 -0.164682 -0.057056 -0.052519 7.51457 2.73904 4.05163 -0.030684 -0.002872 -0.033366 7.87524 13.32363 3.64210 0.023860 -0.095540 0.008212 5.12562 -0.01888 7.83738 0.176880 -0.013013 0.020176 -0.29292 7.88026 8.45266 -0.030689 -0.005178 -0.039872 0.24989 8.01868 9.95182 0.009187 -0.069622 0.022964 3.08296 8.07392 1.08669 -0.058731 0.005228 -0.181268 3.29172 7.49404 -0.41545 -0.161352 0.056782 0.141449 6.87081 10.47923 4.93298 -0.027226 0.013053 -0.037872 6.84966 5.49730 5.07531 -0.022410 0.026788 -0.004550 7.85955 10.23806 6.15167 -0.020871 -0.003207 -0.022682 7.69402 5.89302 6.37283 -0.034217 -0.023997 0.025569 2.88128 14.57491 8.74935 -0.032164 0.032870 -0.142447 2.47209 0.71178 9.60853 -0.056971 -0.044799 0.078161 1.47776 14.72433 9.31768 -0.105635 0.006263 -0.007366 1.39863 1.45085 10.41062 0.021366 0.043989 0.037660 7.86162 11.27313 9.52494 -0.048514 -0.032079 -0.002671 8.01554 5.20489 9.13179 0.074927 -0.114504 -0.064204 6.47569 10.47721 9.60536 0.003340 -0.015552 -0.015155 6.50842 5.52291 9.24609 -0.098055 -0.073811 -0.005543 0.93958 10.07431 5.96311 0.013584 0.008722 0.008075 0.49356 6.13215 5.88548 -0.032927 0.045536 0.022641 0.51692 11.23659 6.97009 -0.003039 0.004550 -0.032111 1.21543 5.01010 6.71322 -0.016253 -0.010657 -0.034609 2.67455 8.17001 3.46436 -0.030622 0.017804 0.008144 4.14124 8.29036 2.96651 -0.045161 -0.063874 0.015333 7.21979 1.15797 0.91595 0.035107 0.038192 -0.021994 7.52280 -0.30845 0.52929 0.010010 0.037222 -0.008719 5.39139 -0.78585 9.18609 -0.049046 0.048055 -0.017462 4.61661 -1.17744 10.53091 -0.196947 -0.005274 0.012100 1.49030 2.60262 4.87107 0.028006 -0.011522 0.029777 1.77195 13.55764 4.88252 0.002894 0.038830 0.070222 0.65064 2.07769 3.66451 0.014795 -0.022553 -0.028920 0.89509 14.15521 3.73220 0.013321 0.018268 0.004326 5.74904 7.28747 0.45496 -0.036479 0.123235 0.000003 5.17304 10.09231 0.85366 -0.047535 -0.003585 0.005066 7.14046 6.67484 0.43455 0.164520 0.091668 0.006079 6.63703 9.79140 0.55731 -0.001177 -0.023165 0.001246 0.52713 1.04540 0.22672 0.003494 0.120812 -0.018308 0.57901 14.75158 1.33305 0.050681 -0.005878 -0.044052 2.09512 1.22605 0.41794 0.026244 0.105137 0.022673 1.38415 15.40268 0.17496 -0.051085 -0.095004 0.000270 7.41818 1.81478 4.40755 0.001129 0.047311 -0.025521 7.71635 14.25165 3.92541 -0.019990 0.080251 0.023104 7.01362 2.73211 3.19218 0.004415 0.017767 -0.013825 7.33977 13.19235 2.80886 -0.020195 -0.004549 -0.002646 5.84717 -0.05829 7.15801 -0.032107 0.030290 0.092740 4.35333 -0.41533 7.36545 -0.106815 0.004628 -0.080627 ----------------------------------------------------------------------------------- total drift: -0.013719 -0.080363 0.040050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0174616860 eV energy without entropy= -678.0174616860 energy(sigma->0) = -678.01746169 d Force = 0.2347529E-01[ 0.197E-01, 0.273E-01] d Energy = 0.2349163E-01-0.163E-04 d Force =-0.2642000E+01[-0.255E+01,-0.273E+01] d Ewald =-0.2642003E+01 0.255E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023492 1 .order -0.023475 -0.027294 -0.019657 (g-gl).g = 0.119E+00 g.g = 0.116E+00 gl.gl = 0.974E-01 g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho =-0.943E-03 gamma = 1.22191 trial = 0.23720 opt step = 0.84776 (harmonic = 0.84776) maximal distance =0.04892216 next E = -678.042744 (d E = -0.04877) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7991375E-01 (-0.5368428E+01) number of electron 559.9999977 magnetization augmentation part 34.7674358 magnetization free energy = -0.668682174452E+03 energy without entropy= -0.668682174452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1101385E+00 (-0.1205038E+00) number of electron 559.9999977 magnetization augmentation part 34.7774165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 0.9707 free energy = -0.668792312907E+03 energy without entropy= -0.668792312907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6214150E-02 (-0.2619059E-02) number of electron 559.9999977 magnetization augmentation part 34.7687813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 1.0307 1.7807 free energy = -0.668786098757E+03 energy without entropy= -0.668786098757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1352867E-02 (-0.1823656E-02) number of electron 559.9999977 magnetization augmentation part 34.7654071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.0525 0.9615 0.9615 free energy = -0.668784745890E+03 energy without entropy= -0.668784745890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5244605E-04 (-0.3317482E-03) number of electron 559.9999977 magnetization augmentation part 34.7665928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 2.4090 1.0678 1.0678 0.8130 free energy = -0.668784693444E+03 energy without entropy= -0.668784693444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1256651E-03 (-0.8096952E-04) number of electron 559.9999977 magnetization augmentation part 34.7664762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.5029 1.0914 1.0914 0.9688 0.9688 free energy = -0.668784819109E+03 energy without entropy= -0.668784819109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5090375E-04 (-0.6497604E-05) number of electron 559.9999977 magnetization augmentation part 34.7664762 magnetization free energy = -0.668784870013E+03 energy without entropy= -0.668784870013E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1597 2 -38.8634 3 -38.4589 4 -38.3838 5 -38.2182 6 -38.4436 7 -38.8244 8 -38.9106 9 -42.6197 10 -42.7275 11 -43.4899 12 -43.2434 13 -44.6715 14 -43.5683 15 -43.6231 16 -43.2774 17 -98.2368 18 -97.8219 19 -98.2497 20 -98.1460 21 -99.4184 22 -98.7030 23 -98.0083 24 -98.0192 25 -97.8908 26 -97.1234 27 -96.6307 28 -97.1494 29 -96.6994 30 -96.5747 31 -97.3728 32 -96.9051 33 -78.0941 34 -77.3964 35 -77.8233 36 -77.5416 37 -78.0403 38 -77.2614 39 -77.5511 40 -77.4431 41 -77.6559 42 -78.0467 43 -77.9890 44 -78.1147 45 -77.9454 46 -77.6217 47 -77.6087 48 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-0.011494 0.072124 0.021143 7.01279 2.73249 3.18491 0.029277 0.021086 0.041207 7.33302 13.19257 2.81433 -0.023449 -0.017849 -0.032691 5.85040 -0.05992 7.16822 -0.022307 0.025040 0.077592 4.35213 -0.40900 7.37179 -0.025023 0.039888 -0.053035 ----------------------------------------------------------------------------------- total drift: 0.042943 0.006925 0.045217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0434691492 eV energy without entropy= -678.0434691492 energy(sigma->0) = -678.04346915 d Force = 0.2615007E-01[ 0.170E-02, 0.506E-01] d Energy = 0.2600746E-01 0.143E-03 d Force =-0.5955510E+01[-0.535E+01,-0.656E+01] d Ewald =-0.5955119E+01-0.390E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5008587E-02 (-0.1072199E+01) number of electron 559.9999981 magnetization augmentation part 34.7612507 magnetization free energy = -0.668789827696E+03 energy without entropy= -0.668789827696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2166564E-01 (-0.2392178E-01) number of electron 559.9999981 magnetization augmentation part 34.7645052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.668811493341E+03 energy without entropy= -0.668811493341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1109569E-02 (-0.4964698E-03) number of electron 559.9999981 magnetization augmentation part 34.7624104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.0369 1.7862 free energy = -0.668810383772E+03 energy without entropy= -0.668810383772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3097406E-03 (-0.3863205E-03) number of electron 559.9999981 magnetization augmentation part 34.7608937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.0728 0.9286 0.9286 free energy = -0.668810074032E+03 energy without entropy= -0.668810074032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7794632E-05 (-0.7472282E-04) number of electron 559.9999981 magnetization augmentation part 34.7608937 magnetization free energy = -0.668810081826E+03 energy without entropy= -0.668810081826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1503 2 -38.8546 3 -38.4620 4 -38.3807 5 -38.2196 6 -38.4463 7 -38.8155 8 -38.9088 9 -42.6193 10 -42.7286 11 -43.4933 12 -43.2421 13 -44.6622 14 -43.5684 15 -43.6166 16 -43.2847 17 -98.2392 18 -97.8324 19 -98.2448 20 -98.1384 21 -99.4177 22 -98.6979 23 -98.0048 24 -98.0252 25 -97.8796 26 -97.1151 27 -96.6406 28 -97.1479 29 -96.6989 30 -96.5656 31 -97.3670 32 -96.8936 33 -78.0943 34 -77.3987 35 -77.8074 36 -77.5479 37 -78.0698 38 -77.2554 39 -77.5599 40 -77.4618 41 -77.6320 42 -78.0469 43 -77.9963 44 -78.0919 45 -77.9325 46 -77.6467 47 -77.6011 48 -77.5602 49 -79.5885 50 -80.0904 51 -78.8987 52 -78.7971 53 -78.2524 54 -79.0014 55 -78.7076 56 -76.9202 57 -78.7365 58 -78.9681 59 -79.2392 60 -77.7360 61 -77.7973 62 -79.0395 63 -77.7990 64 -78.9531 65 -78.4613 66 -79.1742 67 -78.5351 68 -77.5135 69 -77.6991 70 -77.8997 71 -77.6143 72 -78.9404 73 -78.2710 74 -77.4815 75 -77.5622 76 -77.4103 77 -79.0606 78 -78.6578 79 -78.6591 80 -79.3864 81 -78.0464 82 -78.0876 83 -78.3914 84 -78.4061 85 -78.5889 86 -78.4002 87 -42.3768 88 -43.5126 89 -42.7976 90 -44.0483 91 -42.0870 92 -42.1292 93 -42.5157 94 -42.3087 95 -41.9576 96 -41.8733 97 -41.6104 98 -42.9342 99 -42.0540 100 -40.7578 101 -41.7288 102 -40.7582 103 -42.4375 104 -42.7451 105 -41.9219 106 -42.0457 107 -43.0391 108 -42.3018 109 -41.1890 110 -41.4788 111 -41.4836 112 -42.9507 113 -42.0156 114 -41.8640 115 -41.9230 116 -41.8512 117 -42.8308 118 -41.7340 119 -42.7747 120 -41.8393 121 -41.6971 122 -42.1277 123 -41.5681 124 -40.8996 125 -41.7387 126 -42.1315 127 -41.6616 128 -41.6307 129 -41.8665 130 -41.8432 E-fermi : -3.3428 XC(G=0): -4.1954 alpha+bet : -3.3226 Fermi energy: -3.3428058195 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1376 0.00000 302 3.2342 0.00000 303 3.2969 0.00000 304 3.3572 0.00000 305 3.3787 0.00000 306 3.3820 0.00000 307 3.4295 0.00000 308 3.4435 0.00000 309 3.4983 0.00000 310 3.5182 0.00000 311 3.5694 0.00000 312 3.6098 0.00000 313 3.6281 0.00000 314 3.6680 0.00000 315 3.6933 0.00000 316 3.7184 0.00000 317 3.7796 0.00000 318 3.7932 0.00000 319 3.8302 0.00000 320 3.8467 0.00000 321 3.8832 0.00000 322 3.9233 0.00000 323 3.9403 0.00000 324 3.9824 0.00000 325 4.0421 0.00000 326 4.0620 0.00000 327 4.0923 0.00000 328 4.1530 0.00000 329 4.1688 0.00000 330 4.1902 0.00000 331 4.2201 0.00000 332 4.2311 0.00000 333 4.2750 0.00000 334 4.2825 0.00000 335 4.2977 0.00000 336 4.3244 0.00000 337 4.3632 0.00000 338 4.3891 0.00000 339 4.4038 0.00000 340 4.4179 0.00000 341 4.4757 0.00000 342 4.5125 0.00000 343 4.5258 0.00000 344 4.5575 0.00000 345 4.5781 0.00000 346 4.5946 0.00000 347 4.6144 0.00000 348 4.6219 0.00000 349 4.6640 0.00000 350 4.6933 0.00000 351 4.7092 0.00000 352 4.7448 0.00000 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-0.022874 ----------------------------------------------------------------------------------- total drift: 0.081120 0.014597 0.073402 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0700211169 eV energy without entropy= -678.0700211169 energy(sigma->0) = -678.07002112 d Force = 0.2636085E-01[ 0.207E-01, 0.320E-01] d Energy = 0.2655197E-01-0.191E-03 d Force =-0.2572500E+01[-0.245E+01,-0.269E+01] d Ewald =-0.2572311E+01-0.189E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026552 1 .order -0.026361 -0.032021 -0.020701 (g-gl).g = 0.147E+00 g.g = 0.150E+00 gl.gl = 0.116E+00 g(Force) = 0.150E+00 g(Stress)= 0.000E+00 ortho = 0.279E-02 gamma = 1.26701 trial = 0.20843 opt step = 0.58960 (harmonic = 0.58960) maximal distance =0.04429338 next E = -678.088758 (d E = -0.04529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5336754E-01 (-0.3576253E+01) number of electron 560.0000010 magnetization augmentation part 34.7501737 magnetization free energy = -0.668756706492E+03 energy without entropy= -0.668756706492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7303330E-01 (-0.8064969E-01) number of electron 560.0000010 magnetization augmentation part 34.7589476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9201 0.9201 free energy = -0.668829739789E+03 energy without entropy= -0.668829739789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3795074E-02 (-0.1668858E-02) number of electron 560.0000010 magnetization augmentation part 34.7530772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 1.0319 1.7965 free energy = -0.668825944715E+03 energy without entropy= -0.668825944715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1122076E-02 (-0.1347761E-02) number of electron 560.0000010 magnetization augmentation part 34.7491463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.0686 0.9335 0.9335 free energy = -0.668824822639E+03 energy without entropy= -0.668824822639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7731281E-04 (-0.2595601E-03) number of electron 560.0000010 magnetization augmentation part 34.7505525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.3603 1.0320 1.0320 0.8442 free energy = -0.668824745326E+03 energy without entropy= -0.668824745326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6482757E-04 (-0.8461698E-04) number of electron 560.0000010 magnetization augmentation part 34.7505525 magnetization free energy = -0.668824810154E+03 energy without entropy= -0.668824810154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1300 2 -38.8353 3 -38.4697 4 -38.3743 5 -38.2241 6 -38.4563 7 -38.7965 8 -38.9070 9 -42.6202 10 -42.7299 11 -43.5073 12 -43.2358 13 -44.6441 14 -43.5698 15 -43.6039 16 -43.3011 17 -98.2449 18 -97.8495 19 -98.2362 20 -98.1225 21 -99.4122 22 -98.6893 23 -97.9999 24 -98.0381 25 -97.8572 26 -97.0967 27 -96.6612 28 -97.1449 29 -96.7001 30 -96.5520 31 -97.3532 32 -96.8711 33 -78.0917 34 -77.4031 35 -77.7748 36 -77.5591 37 -78.1281 38 -77.2396 39 -77.5797 40 -77.4893 41 -77.5980 42 -78.0409 43 -78.0002 44 -78.0496 45 -77.9076 46 -77.6953 47 -77.5930 48 -77.5327 49 -79.5742 50 -80.1022 51 -78.8760 52 -78.7841 53 -78.2683 54 -79.0030 55 -78.7076 56 -76.9201 57 -78.7258 58 -78.9590 59 -79.1967 60 -77.7195 61 -77.7961 62 -79.0305 63 -77.8065 64 -78.9476 65 -78.4909 66 -79.1847 67 -78.4340 68 -77.5132 69 -77.7670 70 -77.9012 71 -77.5806 72 -78.9128 73 -78.2927 74 -77.4696 75 -77.5733 76 -77.4142 77 -79.0738 78 -78.6448 79 -78.6666 80 -79.3367 81 -78.0682 82 -78.0802 83 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0.003794 5.80123 13.04130 5.80321 -0.013748 -0.029005 0.030787 5.64073 2.96685 6.46235 -0.058153 -0.059511 -0.036030 0.17786 -0.08430 6.28115 -0.009607 0.025830 -0.015232 3.80379 -0.09533 3.72270 -0.055612 0.040125 -0.015268 2.80893 5.05219 3.86819 0.021441 -0.001972 0.005803 2.95369 11.09999 4.15672 -0.011579 0.025015 0.048941 9.12971 12.13568 4.75329 0.007975 -0.025550 -0.038263 8.87211 3.91435 5.01035 0.017023 0.034633 -0.056157 2.40747 13.05751 1.00244 -0.085868 -0.015846 0.034970 1.64247 2.87196 8.43849 0.043260 0.029582 -0.045020 0.87588 7.50021 0.85759 0.059298 0.163560 0.061587 2.24379 8.23358 8.08489 0.022933 0.116472 0.036655 6.06736 4.76145 1.44074 -0.023783 -0.029199 0.043332 5.95841 12.85664 9.45684 0.064508 -0.203827 -0.042552 8.69112 13.23064 7.84079 0.076826 -0.106341 -0.185557 8.63597 2.61170 8.02848 -0.213228 0.141167 0.204772 4.24923 10.61547 8.12989 0.051338 -0.191245 -0.022699 3.66181 5.37534 7.88013 0.010965 0.034252 -0.093779 -0.52666 5.50769 1.86903 0.192635 -0.079786 0.061636 0.15368 10.65838 1.80186 0.099127 -0.589939 -0.034219 4.48063 2.72224 2.02174 -0.071821 0.124917 0.007837 4.80259 13.14590 1.96461 0.324172 -0.265936 0.063366 2.04408 8.22363 5.65077 -0.001307 -0.024331 -0.033494 8.33369 8.02255 6.68246 -0.026751 0.037332 -0.049054 2.98138 14.29115 6.33377 0.028580 0.004606 0.072330 2.64331 1.94589 6.44139 -0.045454 0.031413 0.123851 6.71567 -0.04605 5.11855 0.000959 -0.016133 0.009912 0.61940 0.02528 3.17786 -0.010851 -0.053572 0.020308 5.87167 6.06082 3.45895 -0.049888 0.008565 -0.020771 5.55584 9.58890 3.73927 -0.021038 0.008929 -0.021543 4.34666 11.96371 8.80643 0.037895 -0.193960 -0.173418 4.64490 4.66184 8.68092 0.072891 0.020439 0.119985 9.04452 11.83954 8.24190 -0.037198 -0.083558 0.079886 9.40396 3.84843 8.46000 -0.018321 -0.002720 0.002291 7.22182 13.46257 8.11449 -0.168933 -0.012875 0.112678 7.29621 2.55193 8.58337 0.119314 -0.024878 0.023462 9.48239 14.23854 8.53387 0.059165 0.165722 0.143607 9.53656 1.48855 8.44429 0.144832 -0.125432 0.047034 5.34592 9.72791 8.61715 -0.119542 0.192029 -0.098776 3.52781 6.81766 8.34607 -0.020107 -0.158069 -0.000441 2.92788 10.00436 8.52244 -0.002371 0.040188 -0.001432 2.28802 4.74551 8.06512 0.027993 0.020575 0.006431 8.84900 13.38016 6.35536 -0.035314 0.000301 -0.003050 8.58449 2.59964 6.52291 0.057694 -0.028132 -0.212555 4.30853 10.75556 6.65862 0.050575 0.115442 0.262845 4.01249 5.38900 6.43974 -0.084010 0.021561 -0.003842 0.51764 7.98180 9.00756 -0.027461 -0.037323 0.043469 2.67765 7.92289 0.14711 -0.090290 0.029393 0.200422 7.58537 10.90002 5.46609 -0.001233 0.008612 0.005053 7.40299 5.12356 5.81581 0.012576 -0.033058 -0.075872 2.40382 15.03551 9.46599 -0.081467 -0.075465 -0.116241 2.24871 1.63524 9.96378 -0.123545 -0.026692 -0.035297 7.01144 11.22965 10.04203 -0.120321 0.036894 0.039842 7.40329 5.94217 9.15211 0.037134 -0.256748 -0.032499 0.78731 11.05288 6.03533 -0.013182 0.017100 -0.000029 0.71949 5.18641 5.85922 -0.080814 0.076413 -0.007983 3.24071 7.90761 2.70059 -0.073292 -0.011954 0.078313 4.12052 4.10553 1.48927 -0.026640 -0.020334 -0.010276 4.07665 11.92849 1.37188 0.078713 0.086640 0.041083 8.16771 4.50174 1.28174 0.116908 0.215737 0.021849 8.51433 10.83700 1.07783 0.057506 -0.003919 0.004114 0.88909 5.47875 1.34012 -0.274797 -0.012812 0.100434 1.23988 11.56907 1.36147 -0.140043 -0.015825 0.018970 8.61322 6.90492 1.39152 0.023362 -0.049388 -0.018369 0.68089 9.24084 1.62799 -0.037140 0.010419 -0.088754 3.80846 1.64223 1.30698 0.120087 0.050294 -0.030932 3.94498 14.29447 1.46902 -0.096987 0.067581 -0.113050 6.00915 2.71126 1.77255 0.057644 -0.011478 0.009163 6.19426 13.24716 1.51822 -0.115937 -0.008766 0.032242 9.07974 5.45739 3.34420 0.045309 0.000801 -0.133714 9.59524 10.77760 3.28246 -0.040873 0.186424 0.206360 4.23653 2.65943 3.47986 0.017477 0.040439 -0.013473 4.68790 13.09560 3.43956 0.015136 0.031642 0.072140 7.90968 0.62073 0.50938 0.008482 0.009936 -0.009315 5.38373 -1.41352 10.03386 -0.333257 0.318269 0.060945 0.86419 2.91573 4.17061 0.012602 -0.061244 0.038196 1.17765 13.27901 4.14048 0.079870 0.057410 0.037576 6.21088 6.46299 0.25820 0.154719 0.154973 0.086021 5.73506 9.36912 0.44882 0.023975 0.050853 0.056276 1.41363 0.78590 -0.17311 0.204686 0.147482 0.116879 1.11314 14.44182 0.57602 -0.124592 -0.166676 -0.113577 7.51409 2.73549 4.03625 0.002590 0.025968 -0.000227 7.87099 13.32268 3.64622 -0.007608 0.125757 0.084425 5.13283 -0.01223 7.85469 -0.215052 -0.126483 0.045403 -0.29728 7.87197 8.43287 -0.029922 0.017295 -0.031236 0.24781 7.95920 9.93916 0.011018 -0.078102 -0.058023 3.10772 8.07101 1.05566 -0.007526 0.021957 -0.112068 3.30429 7.46325 -0.42648 0.139775 -0.143029 -0.109855 6.85817 10.47994 4.91583 0.037164 0.051425 -0.010377 6.84718 5.50718 5.07915 0.035973 -0.028182 0.043041 7.84644 10.22481 6.13239 -0.006669 -0.009953 -0.001106 7.68629 5.87243 6.38964 -0.025321 0.031750 0.083695 2.85126 14.63653 8.68363 -0.157348 0.095939 0.003171 2.43404 0.70188 9.62088 0.002916 -0.065704 0.063935 1.46906 14.71784 9.33522 0.227586 0.099651 0.014700 1.43832 1.47574 10.49015 0.127924 0.105194 -0.030651 7.87326 11.27937 9.55015 0.007225 -0.048828 -0.084048 8.02875 5.18316 9.10365 -0.140122 0.169139 -0.054461 6.48472 10.47727 9.62094 0.081965 0.109101 -0.000764 6.51878 5.52059 9.21389 0.124061 0.043866 -0.023217 0.94530 10.08508 5.98013 0.022158 -0.042960 -0.036596 0.47171 6.13413 5.89223 -0.006764 -0.059925 0.019170 0.50649 11.24641 6.97182 -0.010814 0.042834 0.016317 1.19215 5.01272 6.72089 0.042651 -0.029661 0.026919 2.66856 8.18074 3.45547 0.082810 -0.033662 -0.169208 4.13771 8.26545 2.95870 0.018759 -0.038819 0.028852 7.21765 1.17429 0.92569 0.042885 0.059919 -0.029949 7.54340 -0.28114 0.52513 0.001404 0.014886 -0.015534 5.36596 -0.78182 9.21188 0.066187 -0.088512 0.004472 4.54460 -1.22289 10.50084 0.104004 -0.136674 -0.112695 1.49521 2.60115 4.87824 -0.008918 0.041795 -0.022076 1.76914 13.55577 4.90583 -0.072385 0.010240 -0.038744 0.66072 2.08086 3.66828 0.017000 0.024392 -0.021086 0.91162 14.15987 3.74021 -0.007543 0.027219 0.015261 5.77961 7.33702 0.44238 0.040609 -0.062808 -0.025564 5.15866 10.05894 0.84788 -0.000409 -0.110642 -0.047513 7.16628 6.68849 0.45193 -0.217553 0.010676 -0.062624 6.62672 9.75748 0.58228 -0.056203 -0.077427 -0.033913 0.53846 1.04792 0.18194 -0.064410 0.088268 0.009377 0.52709 14.69627 1.32425 0.010635 0.026109 0.024439 2.10503 1.21362 0.38972 -0.117691 -0.022856 -0.107431 1.37312 15.37118 0.20754 -0.054015 0.077726 -0.058581 7.41436 1.81278 4.39187 -0.011811 0.003286 -0.026583 7.69970 14.25184 3.93669 0.035788 -0.106486 -0.024307 7.01261 2.73357 3.17719 -0.008096 0.017954 -0.003742 7.32408 13.19234 2.82009 -0.022799 -0.030327 -0.037656 5.85372 -0.06122 7.18292 0.093494 0.014463 -0.040461 4.34996 -0.40011 7.37804 0.163070 0.121216 0.032731 ----------------------------------------------------------------------------------- total drift: 0.186355 0.000063 0.104894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0871977470 eV energy without entropy= -678.0871977470 energy(sigma->0) = -678.08719775 d Force = 0.1689591E-01[-0.406E-02, 0.379E-01] d Energy = 0.1717663E-01-0.281E-03 d Force =-0.4098403E+01[-0.371E+01,-0.449E+01] d Ewald =-0.4097053E+01-0.135E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4596562E-02 (-0.1692974E+01) number of electron 560.0000039 magnetization augmentation part 34.7560182 magnetization free energy = -0.668820148764E+03 energy without entropy= -0.668820148764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3427318E-01 (-0.3804885E-01) number of electron 560.0000039 magnetization augmentation part 34.7587655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 0.8858 free energy = -0.668854421948E+03 energy without entropy= -0.668854421948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1614261E-02 (-0.8054525E-03) number of electron 560.0000039 magnetization augmentation part 34.7558859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 1.0313 1.7348 free energy = -0.668852807687E+03 energy without entropy= -0.668852807687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4853364E-03 (-0.7044315E-03) number of electron 560.0000039 magnetization augmentation part 34.7544838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 2.0962 0.9117 0.9117 free energy = -0.668852322351E+03 energy without entropy= -0.668852322351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2140360E-04 (-0.1306837E-03) number of electron 560.0000039 magnetization augmentation part 34.7549730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.4125 1.0236 1.0236 0.8357 free energy = -0.668852300947E+03 energy without entropy= -0.668852300947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5710273E-04 (-0.4442876E-04) number of electron 560.0000039 magnetization augmentation part 34.7549730 magnetization free energy = -0.668852358050E+03 energy without entropy= -0.668852358050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1201 2 -38.8290 3 -38.4697 4 -38.3729 5 -38.2164 6 -38.4544 7 -38.7885 8 -38.9053 9 -42.6208 10 -42.7218 11 -43.4990 12 -43.2204 13 -44.6503 14 -43.5750 15 -43.5992 16 -43.3051 17 -98.2534 18 -97.8599 19 -98.2174 20 -98.1108 21 -99.3972 22 -98.6894 23 -97.9953 24 -98.0431 25 -97.8425 26 -97.0893 27 -96.6586 28 -97.1359 29 -96.6963 30 -96.5403 31 -97.3443 32 -96.8591 33 -78.0649 34 -77.3900 35 -77.7703 36 -77.5730 37 -78.1458 38 -77.2735 39 -77.5672 40 -77.4772 41 -77.5818 42 -78.0436 43 -78.0032 44 -78.0171 45 -77.9256 46 -77.6932 47 -77.5795 48 -77.5280 49 -79.5662 50 -80.1352 51 -78.8658 52 -78.7754 53 -78.2709 54 -78.9917 55 -78.7158 56 -76.9303 57 -78.7185 58 -78.9513 59 -79.1730 60 -77.7171 61 -77.8035 62 -79.0140 63 -77.8035 64 -78.9579 65 -78.4795 66 -79.1568 67 -78.4418 68 -77.5046 69 -77.7553 70 -77.8957 71 -77.5966 72 -78.8961 73 -78.2912 74 -77.4663 75 -77.5770 76 -77.4174 77 -79.0691 78 -78.6364 79 -78.6699 80 -79.3141 81 -78.0828 82 -78.0839 83 -78.4162 84 -78.4078 85 -78.5665 86 -78.4054 87 -42.3315 88 -43.5025 89 -43.0333 90 -44.1067 91 -42.0317 92 -42.0729 93 -42.4601 94 -42.2877 95 -41.9035 96 -41.8080 97 -41.5830 98 -42.9356 99 -42.0622 100 -40.7226 101 -41.7274 102 -40.7597 103 -42.4540 104 -42.7436 105 -41.9061 106 -42.0728 107 -43.0036 108 -42.2904 109 -41.1994 110 -41.4914 111 -41.5227 112 -42.9352 113 -41.9672 114 -41.8823 115 -41.8879 116 -41.8745 117 -42.7107 118 -41.7342 119 -42.6832 120 -41.8138 121 -41.6948 122 -42.1589 123 -41.4807 124 -40.8931 125 -41.7596 126 -42.0882 127 -41.6845 128 -41.5698 129 -41.8997 130 -41.8444 E-fermi : -3.4457 XC(G=0): -4.1990 alpha+bet : -3.3226 Fermi energy: -3.4456793840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8617 2.00000 2 -31.6342 2.00000 3 -31.5592 2.00000 4 -31.5055 2.00000 5 -31.2147 2.00000 6 -31.1756 2.00000 7 -31.0946 2.00000 8 -30.9566 2.00000 9 -27.7366 2.00000 10 -27.0438 2.00000 11 -26.6378 2.00000 12 -26.5203 2.00000 13 -26.4584 2.00000 14 -26.4553 2.00000 15 -26.3532 2.00000 16 -26.3452 2.00000 17 -24.7943 2.00000 18 -24.0940 2.00000 19 -24.0091 2.00000 20 -23.8218 2.00000 21 -23.7424 2.00000 22 -23.7194 2.00000 23 -23.6836 2.00000 24 -23.6613 2.00000 25 -23.5604 2.00000 26 -23.5525 2.00000 27 -23.4022 2.00000 28 -23.3689 2.00000 29 -23.3398 2.00000 30 -23.2845 2.00000 31 -23.2647 2.00000 32 -23.2198 2.00000 33 -23.2085 2.00000 34 -23.1336 2.00000 35 -23.0217 2.00000 36 -22.9950 2.00000 37 -22.9304 2.00000 38 -22.8288 2.00000 39 -22.8125 2.00000 40 -22.7019 2.00000 41 -22.6715 2.00000 42 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----------------------------------------------------------------------------------------------- 0.100E+03 0.236E+01 -.555E+02 0.391E-12 0.959E-13 0.191E-11 -.100E+03 -.244E+01 0.556E+02 0.777E-02 0.677E-01 0.325E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27732 8.32384 3.67463 0.013783 0.002872 0.016278 5.27937 7.93445 6.40267 0.018210 -0.032176 -0.001543 5.80294 13.04314 5.80781 -0.017398 -0.035285 0.026383 5.64051 2.96768 6.46183 -0.063917 -0.060119 -0.041368 0.17566 -0.08059 6.27986 -0.011107 0.014164 -0.016641 3.79987 -0.09063 3.72597 -0.053886 0.037001 -0.021744 2.80760 5.05669 3.86707 0.020116 -0.000408 0.014598 2.95477 11.10090 4.15957 -0.009529 0.025078 0.052294 9.12888 12.13712 4.75278 0.010608 -0.034688 -0.030958 8.87145 3.91197 5.01008 0.022590 0.058172 -0.068726 2.40823 13.05699 1.00542 -0.071991 -0.019867 0.040639 1.63916 2.86934 8.44067 0.074202 0.026787 -0.046100 0.88387 7.50058 0.85976 0.038915 0.152239 0.075073 2.24528 8.23448 8.08611 0.018429 0.103844 0.030754 6.06414 4.76717 1.44021 0.002397 -0.035106 0.038641 5.96082 12.85816 9.46037 0.007098 -0.206578 -0.048770 8.69046 13.23291 7.84108 0.198218 -0.084309 -0.065925 8.63460 2.61297 8.02753 -0.017462 0.036155 0.105099 4.25279 10.61221 8.12840 0.104155 -0.108137 0.005391 3.66332 5.37444 7.88043 -0.049198 -0.080049 -0.062842 -0.52327 5.50943 1.86902 0.065350 -0.012697 0.096625 0.15628 10.65364 1.80266 0.091675 -0.525808 -0.029049 4.47672 2.72662 2.01974 -0.073134 0.097047 0.003769 4.80407 13.14663 1.96831 0.237873 -0.203350 0.057519 2.04413 8.22532 5.65057 -0.003876 -0.023132 -0.019769 8.33065 8.02317 6.68151 -0.025880 0.039556 -0.047297 2.98259 14.29160 6.33794 0.024607 0.006075 0.073979 2.64355 1.94216 6.44417 -0.045227 0.034918 0.121363 6.71357 -0.04649 5.11767 -0.001086 -0.012230 0.015390 0.61884 0.02764 3.18044 -0.009104 -0.061113 0.013174 5.87441 6.06183 3.45813 -0.058103 0.013696 -0.004806 5.55612 9.58819 3.73194 -0.017422 0.011974 -0.016267 4.35000 11.95988 8.80316 0.065240 -0.116707 -0.145891 4.64645 4.66007 8.68210 0.060776 0.042815 0.076863 9.04506 11.84064 8.24309 -0.081560 -0.029644 0.051750 9.40678 3.84734 8.45724 -0.049032 0.016244 0.013159 7.22143 13.46711 8.12020 -0.089632 0.007672 0.070870 7.29730 2.55678 8.58292 0.022557 -0.030382 0.058832 9.48889 14.23911 8.53460 -0.074032 0.083278 0.063937 9.53633 1.48679 8.44293 0.061914 -0.032271 0.026620 5.34921 9.72804 8.61681 -0.087930 0.119364 -0.058725 3.52847 6.81483 8.34505 -0.024380 -0.063848 0.030499 2.93153 10.00580 8.51944 -0.081172 -0.035464 0.026263 2.28867 4.74353 8.06778 0.072389 0.045170 -0.013311 8.84801 13.38198 6.35565 -0.066317 0.002549 0.024214 8.58464 2.59857 6.51965 0.026420 -0.038812 -0.108595 4.31464 10.75082 6.65879 0.041906 0.114317 0.162766 4.01119 5.38807 6.43976 -0.061671 0.011181 -0.011984 0.51530 7.98226 9.00437 0.004216 -0.025577 -0.016315 2.68577 7.92080 0.14569 -0.169424 -0.074724 -0.152474 7.58422 10.89892 5.46217 -0.002508 -0.016168 0.013209 7.40265 5.12148 5.81531 0.007675 0.009249 -0.063858 2.40332 15.03811 9.46203 -0.052278 -0.049572 -0.111319 2.24997 1.63567 9.96762 -0.083348 -0.064715 -0.072959 7.01196 11.23211 10.04542 -0.052123 0.041725 0.040552 7.40733 5.93847 9.13820 0.059023 -0.162723 -0.026536 0.78701 11.05455 6.03694 -0.016476 0.056051 -0.011780 0.71691 5.18838 5.86074 -0.078683 -0.006596 -0.039817 3.23884 7.90463 2.70014 -0.035243 -0.056901 -0.007399 4.11914 4.11005 1.48718 -0.036290 0.003069 -0.006057 4.07666 11.93053 1.37611 0.075042 0.050719 0.047115 8.16831 4.50808 1.28077 0.081447 0.171927 -0.008584 8.51413 10.81905 1.07916 0.052685 -0.037800 0.000094 0.89014 5.47641 1.34163 -0.189262 0.006564 0.072030 1.23155 11.57451 1.35591 -0.143775 -0.065515 0.038218 8.61767 6.90962 1.39180 0.082543 -0.115692 -0.004555 0.69910 9.24128 1.63275 -0.065840 0.034670 -0.037088 3.80173 1.64900 1.30362 0.125350 0.049644 -0.028921 3.94634 14.29612 1.46939 -0.059277 0.030212 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-0.001733 -0.080195 4.13667 8.25863 2.95720 0.036941 -0.030352 0.034475 7.21792 1.17912 0.92748 0.036387 0.066909 -0.027158 7.54837 -0.27432 0.52388 -0.001260 0.014895 -0.015857 5.36075 -0.78226 9.21833 0.051588 -0.052748 -0.034119 4.52812 -1.23573 10.49223 -0.045315 -0.091339 -0.040792 1.49665 2.60120 4.88007 -0.021058 0.050610 -0.034533 1.76738 13.55554 4.91099 -0.044822 0.026644 -0.011139 0.66341 2.08186 3.66879 0.015856 0.022424 -0.021852 0.91559 14.16116 3.74245 -0.014445 0.048360 0.010931 5.78742 7.34835 0.43900 0.029800 -0.047447 -0.014481 5.15467 10.04991 0.84612 0.008481 -0.124412 -0.052533 7.17028 6.69231 0.45526 -0.163217 0.025016 -0.046837 6.62430 9.74859 0.58788 -0.076099 -0.088871 -0.041114 0.54067 1.05009 0.17122 -0.004746 0.054374 -0.014302 0.51481 14.68353 1.32263 0.038791 0.006567 -0.008688 2.10705 1.21145 0.38263 -0.101433 -0.028864 -0.096836 1.36963 15.36451 0.21452 -0.068459 0.046937 -0.051978 7.41333 1.81267 4.38764 -0.013929 -0.013013 -0.022909 7.69608 14.25104 3.93922 0.033906 -0.065039 -0.010075 7.01244 2.73424 3.17380 -0.023711 0.018098 -0.023499 7.31994 13.19189 2.82215 0.020872 -0.021758 0.018571 5.85626 -0.06161 7.18883 0.040185 0.016298 -0.002744 4.35092 -0.39484 7.38114 0.104154 0.086016 -0.008318 ----------------------------------------------------------------------------------- total drift: 0.191144 -0.005375 0.107907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1166588609 eV energy without entropy= -678.1166588609 energy(sigma->0) = -678.11665886 d Force = 0.2831042E-01[ 0.216E-01, 0.350E-01] d Energy = 0.2946111E-01-0.115E-02 d Force =-0.1217875E+02[-0.120E+02,-0.124E+02] d Ewald =-0.1217869E+02-0.631E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029461 1 .order -0.028310 -0.034996 -0.021624 (g-gl).g = 0.159E+00 g.g = 0.156E+00 gl.gl = 0.150E+00 g(Force) = 0.156E+00 g(Stress)= 0.000E+00 ortho =-0.107E-01 gamma = 1.05767 trial = 0.24184 opt step = 0.44287 (harmonic = 0.63293) maximal distance =0.03453419 next E = -678.126307 (d E = -0.03911) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1004357E-01 (-0.1169545E+01) number of electron 560.0000049 magnetization augmentation part 34.7583999 magnetization free energy = -0.668842257377E+03 energy without entropy= -0.668842257377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2363481E-01 (-0.2625136E-01) number of electron 560.0000049 magnetization augmentation part 34.7605784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 0.8860 free energy = -0.668865892185E+03 energy without entropy= -0.668865892185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1127517E-02 (-0.5547331E-03) number of electron 560.0000049 magnetization augmentation part 34.7584849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 1.0270 1.7590 free energy = -0.668864764668E+03 energy without entropy= -0.668864764668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3242873E-03 (-0.4979034E-03) number of electron 560.0000049 magnetization augmentation part 34.7573921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.1068 0.9104 0.9104 free energy = -0.668864440381E+03 energy without entropy= -0.668864440381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1491671E-04 (-0.9226599E-04) number of electron 560.0000049 magnetization augmentation part 34.7573921 magnetization free energy = -0.668864425464E+03 energy without entropy= -0.668864425464E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1145 2 -38.8260 3 -38.4686 4 -38.3719 5 -38.2085 6 -38.4507 7 -38.7842 8 -38.9041 9 -42.6215 10 -42.7153 11 -43.4908 12 -43.2069 13 -44.6591 14 -43.5801 15 -43.5967 16 -43.3073 17 -98.2589 18 -97.8678 19 -98.2026 20 -98.1020 21 -99.3881 22 -98.6920 23 -97.9917 24 -98.0460 25 -97.8323 26 -97.0849 27 -96.6548 28 -97.1279 29 -96.6918 30 -96.5296 31 -97.3391 32 -96.8509 33 -78.0452 34 -77.3777 35 -77.7672 36 -77.5838 37 -78.1571 38 -77.3038 39 -77.5518 40 -77.4652 41 -77.5687 42 -78.0506 43 -78.0075 44 -77.9905 45 -77.9406 46 -77.6870 47 -77.5685 48 -77.5254 49 -79.5612 50 -80.1672 51 -78.8597 52 -78.7681 53 -78.2699 54 -78.9788 55 -78.7215 56 -76.9413 57 -78.7132 58 -78.9468 59 -79.1569 60 -77.7129 61 -77.8120 62 -79.0053 63 -77.8071 64 -78.9689 65 -78.4752 66 -79.1347 67 -78.4414 68 -77.4980 69 -77.7446 70 -77.8926 71 -77.6099 72 -78.8840 73 -78.2908 74 -77.4640 75 -77.5767 76 -77.4180 77 -79.0654 78 -78.6294 79 -78.6739 80 -79.3009 81 -78.0943 82 -78.0873 83 -78.4103 84 -78.4066 85 -78.5612 86 -78.3982 87 -42.3164 88 -43.5037 89 -43.1488 90 -44.1096 91 -42.0192 92 -42.0624 93 -42.4440 94 -42.2731 95 -41.8838 96 -41.7750 97 -41.5869 98 -42.9372 99 -42.0579 100 -40.7459 101 -41.7421 102 -40.7784 103 -42.4562 104 -42.7546 105 -41.9015 106 -42.0755 107 -43.0187 108 -42.2893 109 -41.2012 110 -41.4947 111 -41.5377 112 -42.9541 113 -41.9563 114 -41.8943 115 -41.8788 116 -41.8788 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-.420E+02 -.629E+02 -.176E+02 0.383E+02 0.622E+01 0.285E+01 0.367E+01 0.462E-03 0.433E-03 0.468E-04 ----------------------------------------------------------------------------------------------- 0.100E+03 0.302E+01 -.567E+02 0.405E-12 0.348E-12 -.476E-11 -.100E+03 -.305E+01 0.568E+02 0.266E-01 0.527E-01 -.969E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28146 8.32478 3.67693 0.002624 0.000090 0.012940 5.27677 7.93524 6.40022 0.022428 -0.034274 -0.007268 5.80436 13.04467 5.81163 -0.025320 -0.041713 0.022534 5.64032 2.96836 6.46139 -0.068385 -0.060983 -0.044461 0.17383 -0.07751 6.27878 -0.013008 0.005069 -0.015368 3.79661 -0.08671 3.72869 -0.051286 0.036626 -0.023121 2.80649 5.06043 3.86614 0.019843 -0.001518 0.014822 2.95566 11.10167 4.16195 -0.006647 0.020698 0.050668 9.12819 12.13832 4.75237 0.015564 -0.037777 -0.026230 8.87090 3.90999 5.00986 0.025062 0.078607 -0.079883 2.40887 13.05657 1.00789 -0.063439 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0.020833 -0.046768 7.41246 1.81257 4.38412 -0.015558 -0.026708 -0.019758 7.69307 14.25037 3.94132 0.032537 -0.031329 0.001585 7.01230 2.73481 3.17098 -0.036492 0.017832 -0.039888 7.31649 13.19151 2.82386 0.057104 -0.014940 0.063954 5.85836 -0.06194 7.19374 -0.002735 0.017398 0.027846 4.35172 -0.39046 7.38371 0.054275 0.056124 -0.043758 ----------------------------------------------------------------------------------- total drift: 0.164163 0.014054 0.108571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1303200302 eV energy without entropy= -678.1303200302 energy(sigma->0) = -678.13032003 d Force = 0.1356492E-01[ 0.916E-02, 0.180E-01] d Energy = 0.1366117E-01-0.963E-04 d Force =-0.9847278E+01[-0.972E+01,-0.997E+01] d Ewald =-0.9847209E+01-0.692E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9443799E-01 (-0.4665762E+01) number of electron 560.0000030 magnetization augmentation part 34.7634871 magnetization free energy = -0.668770002390E+03 energy without entropy= -0.668770002390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9532576E-01 (-0.1061633E+00) number of electron 560.0000030 magnetization augmentation part 34.7714524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 free energy = -0.668865328153E+03 energy without entropy= -0.668865328153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4705695E-02 (-0.2270804E-02) number of electron 560.0000030 magnetization augmentation part 34.7644202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 1.0409 1.6488 free energy = -0.668860622458E+03 energy without entropy= -0.668860622458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1535680E-02 (-0.1991983E-02) number of electron 560.0000030 magnetization augmentation part 34.7604973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 2.0932 0.8966 0.8966 free energy = -0.668859086778E+03 energy without entropy= -0.668859086778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1179767E-03 (-0.3460799E-03) number of electron 560.0000030 magnetization augmentation part 34.7615851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 2.4568 1.0041 1.0041 0.8530 free energy = -0.668858968802E+03 energy without entropy= -0.668858968802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9111466E-04 (-0.1248030E-03) number of electron 560.0000030 magnetization augmentation part 34.7615235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.5381 0.9360 0.9360 1.0278 1.0278 free energy = -0.668859059916E+03 energy without entropy= -0.668859059916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.4855289E-04 (-0.8354139E-05) number of electron 560.0000030 magnetization augmentation part 34.7615235 magnetization free energy = -0.668859108469E+03 energy without entropy= -0.668859108469E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1035 2 -38.8208 3 -38.4661 4 -38.3701 5 -38.1910 6 -38.4422 7 -38.7759 8 -38.9026 9 -42.6243 10 -42.7018 11 -43.4742 12 -43.1777 13 -44.6789 14 -43.5925 15 -43.5919 16 -43.3109 17 -98.2671 18 -97.8819 19 -98.1765 20 -98.0853 21 -99.3704 22 -98.6965 23 -97.9842 24 -98.0517 25 -97.8133 26 -97.0767 27 -96.6474 28 -97.1108 29 -96.6822 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101198.67199100238.52137************ 543.57966 181.80156 380.98373 Hartree110356.19435109692.95768-99844.97809 342.89012 66.28089 285.19542 E(xc) -2505.82795 -2506.85200 -2505.71427 0.47247 1.14781 1.52814 Local ************************205765.38083 -879.99035 -188.01468 -652.47178 n-local -665.94678 -680.39156 -680.17166 4.98700 -1.65515 -0.23554 augment 154.38489 159.27208 161.92911 -0.23983 -3.18529 -0.16656 Kinetic 10177.88128 10254.48386 10261.21491 -14.40731 -56.61580 -15.86095 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65958 -10.10782 -7.96049 0.26481 0.12695 0.37119 ------------------------------------------------------------------------------------- Total -0.90999 -6.37626 -3.27768 -2.44343 -0.11372 -0.65636 in kB -0.41119 -2.88117 -1.48105 -1.10408 -0.05139 -0.29658 external pressure = -1.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume 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0.36496 -0.067369 -0.054963 -0.081731 1.36093 15.34788 0.23191 -0.106134 -0.035758 -0.034994 7.41074 1.81239 4.37709 -0.019033 -0.055367 -0.012500 7.68705 14.24905 3.94552 0.029059 0.038044 0.026067 7.01202 2.73593 3.16534 -0.063485 0.018447 -0.073873 7.30960 13.19076 2.82728 0.129145 -0.000339 0.153119 5.86257 -0.06259 7.20356 -0.091478 0.020530 0.090547 4.35331 -0.38170 7.38885 -0.043857 0.000246 -0.113098 ----------------------------------------------------------------------------------- total drift: 0.123316 -0.041894 0.066606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1281989331 eV energy without entropy= -678.1281989331 energy(sigma->0) = -678.12819893 d Force =-0.1549958E-02[-0.214E-01, 0.183E-01] d Energy =-0.2121097E-02 0.571E-03 d Force =-0.1894733E+02[-0.185E+02,-0.194E+02] d Ewald =-0.1894644E+02-0.896E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1733145E-01 (-0.1354723E+01) number of electron 560.0000042 magnetization augmentation part 34.7608747 magnetization free energy = -0.668841728461E+03 energy without entropy= -0.668841728461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2704137E-01 (-0.3003733E-01) number of electron 560.0000042 magnetization augmentation part 34.7616490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.668868769834E+03 energy without entropy= -0.668868769834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1267812E-02 (-0.6453160E-03) number of electron 560.0000042 magnetization augmentation part 34.7605145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 1.0256 1.7570 free energy = -0.668867502022E+03 energy without entropy= -0.668867502022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3295766E-03 (-0.5792162E-03) number of electron 560.0000042 magnetization augmentation part 34.7599707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 2.0997 0.9037 0.9037 free energy = -0.668867172445E+03 energy without entropy= -0.668867172445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4252929E-04 (-0.1043392E-03) number of electron 560.0000042 magnetization augmentation part 34.7599446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.3926 1.0240 1.0240 0.8355 free energy = -0.668867129916E+03 energy without entropy= -0.668867129916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1604595E-04 (-0.3677984E-04) number of electron 560.0000042 magnetization augmentation part 34.7599446 magnetization free energy = -0.668867145962E+03 energy without entropy= -0.668867145962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251839 Edisp (eV): -9.26737 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101186.30562100232.83740************ 548.12171 184.44956 380.82273 Hartree110343.54357109681.67222-99833.68115 346.40819 68.22177 284.24482 E(xc) -2505.81296 -2506.84778 -2505.70001 0.47869 1.15721 1.53071 Local ************************205745.59938 -887.96088 -191.95570 -651.49159 n-local -665.97039 -680.10076 -679.97400 4.98288 -1.70308 -0.11369 augment 154.37535 159.24488 161.94087 -0.25155 -3.23623 -0.14970 Kinetic 10178.01990 10253.91636 10261.36056 -14.64691 -57.22736 -15.96075 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65206 -10.11422 -7.95297 0.27250 0.12585 0.37029 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1345125978 eV energy without entropy= -678.1345125978 energy(sigma->0) = -678.13451260 d Force = 0.5621149E-02[-0.298E-03, 0.115E-01] d Energy = 0.6313665E-02-0.693E-03 d Force = 0.1008916E+02[ 0.102E+02, 0.995E+01] d Ewald = 0.1008900E+02 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1341663E-01 (-0.2690268E+01) number of electron 560.0000027 magnetization augmentation part 34.7699844 magnetization free energy = -0.668853713291E+03 energy without entropy= -0.668853713291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5458362E-01 (-0.6159750E-01) number of electron 560.0000027 magnetization augmentation part 34.7717185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.668908296908E+03 energy without entropy= -0.668908296908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2954947E-02 (-0.1432750E-02) number of electron 560.0000027 magnetization augmentation part 34.7684692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.1707 1.4122 free energy = -0.668905341961E+03 energy without entropy= -0.668905341961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9140446E-03 (-0.9881583E-03) number of electron 560.0000027 magnetization augmentation part 34.7680020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 1.8778 0.9884 0.9884 free energy = -0.668904427917E+03 energy without entropy= -0.668904427917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8624052E-04 (-0.1774493E-03) number of electron 560.0000027 magnetization augmentation part 34.7681016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.4356 1.0471 1.0471 0.8423 free energy = -0.668904341676E+03 energy without entropy= -0.668904341676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) 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0.050891 0.045894 4.13469 8.23904 2.95359 0.054045 -0.023104 0.034136 7.21911 1.19391 0.93222 0.033799 0.066038 -0.030676 7.56243 -0.25470 0.52012 -0.011915 0.012244 -0.013354 5.34638 -0.78346 9.23525 0.009523 0.035591 -0.123784 4.47763 -1.27260 10.46855 -0.193784 -0.025019 -0.007818 1.50015 2.60226 4.88444 -0.000000 0.039519 -0.009955 1.76239 13.55566 4.92607 0.012091 0.056900 0.038734 0.67127 2.08497 3.66987 0.014527 0.002173 -0.024609 0.92649 14.16601 3.74886 -0.020672 0.058352 0.015896 5.80980 7.38002 0.42943 -0.023866 0.031578 0.022106 5.14369 10.02222 0.84026 -0.024008 -0.069062 -0.016157 7.18051 6.70381 0.46441 0.025292 0.067061 -0.000835 6.61577 9.72181 0.60296 0.002517 -0.046894 -0.032854 0.54844 1.05609 0.14000 0.084185 -0.013294 -0.034733 0.48127 14.64703 1.31713 0.043835 -0.015360 -0.016275 2.11165 1.20467 0.36129 0.049963 0.034020 0.026862 1.35841 15.34551 0.23371 -0.110682 -0.041139 -0.031200 7.41014 1.81177 4.37540 -0.011697 -0.020587 -0.019620 7.68627 14.24879 3.94657 0.020554 0.045058 0.019958 7.01126 2.73643 3.16338 -0.036338 0.022762 -0.025856 7.30951 13.19049 2.82953 0.069149 -0.009107 0.059208 5.86280 -0.06245 7.20641 -0.042140 0.016550 0.056334 4.35378 -0.37946 7.38881 -0.018314 0.008028 -0.092804 ----------------------------------------------------------------------------------- total drift: 0.119420 -0.010959 0.049938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1745709300 eV energy without entropy= -678.1745709300 energy(sigma->0) = -678.17457093 d Force = 0.3984626E-01[ 0.242E-01, 0.555E-01] d Energy = 0.4005833E-01-0.212E-03 d Force =-0.1657077E+02[-0.163E+02,-0.169E+02] d Ewald =-0.1657106E+02 0.290E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040058 1 .order -0.039846 -0.055528 -0.024165 (g-gl).g = 0.155E+00 g.g = 0.183E+00 gl.gl = 0.156E+00 g(Force) = 0.183E+00 g(Stress)= 0.000E+00 ortho = 0.138E-02 gamma = 0.99634 trial = 0.30051 opt step = 0.53205 (harmonic = 0.53205) maximal distance =0.04103107 next E = -678.183668 (d E = -0.04916) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2106325E-01 (-0.1599892E+01) number of electron 560.0000032 magnetization augmentation part 34.7740435 magnetization free energy = -0.668883278421E+03 energy without entropy= -0.668883278421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3269225E-01 (-0.3678187E-01) number of electron 560.0000032 magnetization augmentation part 34.7750771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 0.9228 free energy = -0.668915970674E+03 energy without entropy= -0.668915970674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1683225E-02 (-0.8487289E-03) number of electron 560.0000032 magnetization augmentation part 34.7732259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 1.1462 1.4503 free energy = -0.668914287449E+03 energy without entropy= -0.668914287449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4761378E-03 (-0.5747362E-03) number of electron 560.0000032 magnetization augmentation part 34.7729600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 1.9113 0.9861 0.9861 free energy = -0.668913811311E+03 energy without entropy= -0.668913811311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1235082E-04 (-0.1047011E-03) number of electron 560.0000032 magnetization augmentation part 34.7730412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 2.4555 1.0480 1.0480 0.8418 free energy = -0.668913798960E+03 energy without entropy= -0.668913798960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7319327E-04 (-0.2408126E-04) number of electron 560.0000032 magnetization augmentation part 34.7730412 magnetization free energy = -0.668913872153E+03 energy without entropy= -0.668913872153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1177 2 -38.8225 3 -38.4498 4 -38.3667 5 -38.1992 6 -38.4390 7 -38.7773 8 -38.9060 9 -42.6175 10 -42.7123 11 -43.4637 12 -43.2110 13 -44.6878 14 -43.5609 15 -43.5892 16 -43.2864 17 -98.2590 18 -97.8904 19 -98.1784 20 -98.0828 21 -99.3434 22 -98.6943 23 -97.9770 24 -98.0393 25 -97.8208 26 -97.0781 27 -96.6499 28 -97.1258 29 -96.6692 30 -96.4946 31 -97.3302 32 -96.8388 33 -78.0090 34 -77.3603 35 -77.7900 36 -77.6350 37 -78.0772 38 -77.2882 39 -77.5861 40 -77.5002 41 -77.5940 42 -77.9859 43 -77.9687 44 -78.0018 45 -77.9546 46 -77.6963 47 -77.5487 48 -77.5160 49 -79.5421 50 -80.1876 51 -78.8446 52 -78.7706 53 -78.2928 54 -78.9715 55 -78.7687 56 -76.9808 57 -78.6909 58 -78.9443 59 -79.1967 60 -77.7188 61 -77.8161 62 -78.9439 63 -77.7740 64 -78.9263 65 -78.4061 66 -79.0909 67 -78.5979 68 -77.4835 69 -77.6576 70 -77.8522 71 -77.6516 72 -78.8929 73 -78.2490 74 -77.4591 75 -77.5808 76 -77.4117 77 -78.9952 78 -78.6300 79 -78.6611 80 -79.2470 81 -78.1644 82 -78.0919 83 -78.4105 84 -78.3920 85 -78.5439 86 -78.3697 87 -42.2811 88 -43.4614 89 -43.0744 90 -44.1688 91 -42.0168 92 -42.0953 93 -42.4426 94 -42.2624 95 -41.8880 96 -41.7353 97 -41.6800 98 -42.9636 99 -42.0833 100 -40.8728 101 -41.8176 102 -40.8347 103 -42.3862 104 -42.7337 105 -41.8751 106 -42.0548 107 -43.0640 108 -42.3079 109 -41.1874 110 -41.5007 111 -41.5359 112 -42.8522 113 -41.9933 114 -41.9074 115 -41.8717 116 -41.8494 117 -42.6281 118 -41.8660 119 -42.7070 120 -41.9112 121 -41.6803 122 -42.1975 123 -41.5644 124 -40.8231 125 -41.7430 126 -42.1008 127 -41.6537 128 -41.5468 129 -41.8641 130 -41.8900 E-fermi : -3.4476 XC(G=0): -4.1995 alpha+bet : -3.3226 Fermi energy: -3.4476423826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.2756 2.00000 53 -22.2481 2.00000 54 -22.2291 2.00000 55 -22.1578 2.00000 56 -22.1389 2.00000 57 -22.1205 2.00000 58 -22.0807 2.00000 59 -21.9395 2.00000 60 -21.9078 2.00000 61 -21.8665 2.00000 62 -21.6460 2.00000 63 -17.4502 2.00000 64 -17.0538 2.00000 65 -16.7933 2.00000 66 -16.7726 2.00000 67 -16.5961 2.00000 68 -16.2909 2.00000 69 -16.2699 2.00000 70 -16.1271 2.00000 71 -15.3890 2.00000 72 -15.3681 2.00000 73 -15.3268 2.00000 74 -15.2068 2.00000 75 -15.1345 2.00000 76 -15.1232 2.00000 77 -15.0974 2.00000 78 -15.0418 2.00000 79 -15.0259 2.00000 80 -15.0000 2.00000 81 -14.9926 2.00000 82 -14.9722 2.00000 83 -14.7753 2.00000 84 -14.7199 2.00000 85 -14.7098 2.00000 86 -14.6646 2.00000 87 -14.6623 2.00000 88 -14.6226 2.00000 89 -14.6147 2.00000 90 -14.6047 2.00000 91 -14.5761 2.00000 92 -14.4855 2.00000 93 -14.4504 2.00000 94 -14.4221 2.00000 95 -13.3954 2.00000 96 -13.2002 2.00000 97 -12.8579 2.00000 98 -12.5693 2.00000 99 -12.4649 2.00000 100 -12.3639 2.00000 101 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2.00000 250 -4.5635 2.00000 251 -4.5128 2.00000 252 -4.4991 2.00000 253 -4.4743 2.00000 254 -4.4453 2.00000 255 -4.4192 2.00000 256 -4.4047 2.00000 257 -4.3888 2.00000 258 -4.3749 2.00000 259 -4.3713 2.00000 260 -4.3384 2.00000 261 -4.3202 2.00000 262 -4.3039 2.00000 263 -4.3005 2.00000 264 -4.2627 2.00000 265 -4.2055 2.00000 266 -4.1803 2.00000 267 -4.1448 2.00000 268 -4.1311 2.00000 269 -4.0907 2.00000 270 -4.0585 2.00000 271 -4.0536 2.00000 272 -4.0196 2.00000 273 -3.9959 2.00000 274 -3.9861 2.00000 275 -3.9677 2.00000 276 -3.9471 2.00000 277 -3.9064 2.00000 278 -3.8889 2.00000 279 -3.8770 2.00000 280 -3.7286 2.00000 281 0.2142 0.00000 282 0.9496 0.00000 283 1.3844 0.00000 284 1.4435 0.00000 285 1.6595 0.00000 286 1.7526 0.00000 287 1.7834 0.00000 288 1.8849 0.00000 289 2.2691 0.00000 290 2.3991 0.00000 291 2.5597 0.00000 292 2.6615 0.00000 293 2.7294 0.00000 294 2.7900 0.00000 295 2.8735 0.00000 296 2.9751 0.00000 297 2.9849 0.00000 298 3.0348 0.00000 299 3.0810 0.00000 300 3.1222 0.00000 301 3.1573 0.00000 302 3.2427 0.00000 303 3.3080 0.00000 304 3.3468 0.00000 305 3.3860 0.00000 306 3.4092 0.00000 307 3.4479 0.00000 308 3.4514 0.00000 309 3.5144 0.00000 310 3.5344 0.00000 311 3.5883 0.00000 312 3.6133 0.00000 313 3.6405 0.00000 314 3.6745 0.00000 315 3.7019 0.00000 316 3.7327 0.00000 317 3.7976 0.00000 318 3.8166 0.00000 319 3.8355 0.00000 320 3.8807 0.00000 321 3.8923 0.00000 322 3.9456 0.00000 323 3.9556 0.00000 324 4.0121 0.00000 325 4.0597 0.00000 326 4.0808 0.00000 327 4.0981 0.00000 328 4.1616 0.00000 329 4.1803 0.00000 330 4.2148 0.00000 331 4.2319 0.00000 332 4.2494 0.00000 333 4.2793 0.00000 334 4.2878 0.00000 335 4.3036 0.00000 336 4.3278 0.00000 337 4.3793 0.00000 338 4.3992 0.00000 339 4.4177 0.00000 340 4.4319 0.00000 341 4.4848 0.00000 342 4.5215 0.00000 343 4.5312 0.00000 344 4.5609 0.00000 345 4.5763 0.00000 346 4.6038 0.00000 347 4.6154 0.00000 348 4.6452 0.00000 349 4.6697 0.00000 350 4.7141 0.00000 351 4.7320 0.00000 352 4.7529 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8593 2.00000 2 -31.6344 2.00000 3 -31.5528 2.00000 4 -31.4944 2.00000 5 -31.1947 2.00000 6 -31.1593 2.00000 7 -31.0883 2.00000 8 -30.9406 2.00000 9 -27.7549 2.00000 10 -27.0363 2.00000 11 -26.5928 2.00000 12 -26.5702 2.00000 13 -26.4385 2.00000 14 -26.4312 2.00000 15 -26.3511 2.00000 16 -26.3340 2.00000 17 -24.8379 2.00000 18 -24.0522 2.00000 19 -23.9889 2.00000 20 -23.7938 2.00000 21 -23.7849 2.00000 22 -23.6888 2.00000 23 -23.6800 2.00000 24 -23.6322 2.00000 25 -23.5731 2.00000 26 -23.5254 2.00000 27 -23.3983 2.00000 28 -23.3941 2.00000 29 -23.3405 2.00000 30 -23.2732 2.00000 31 -23.2672 2.00000 32 -23.1995 2.00000 33 -23.1783 2.00000 34 -23.1304 2.00000 35 -23.0004 2.00000 36 -22.9616 2.00000 37 -22.9093 2.00000 38 -22.8778 2.00000 39 -22.8295 2.00000 40 -22.7867 2.00000 41 -22.7088 2.00000 42 -22.5301 2.00000 43 -22.4925 2.00000 44 -22.4911 2.00000 45 -22.4275 2.00000 46 -22.3982 2.00000 47 -22.3976 2.00000 48 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----------------------------------------------------------------------------------- total drift: 0.121427 -0.055873 -0.012088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1861970512 eV energy without entropy= -678.1861970512 energy(sigma->0) = -678.18619705 d Force = 0.1046893E-01[ 0.232E-02, 0.186E-01] d Energy = 0.1162612E-01-0.116E-02 d Force =-0.1234701E+02[-0.122E+02,-0.125E+02] d Ewald =-0.1234707E+02 0.583E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4257705E-02 (-0.1878799E+01) number of electron 560.0000037 magnetization augmentation part 34.7700642 magnetization free energy = -0.668909541255E+03 energy without entropy= -0.668909541255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3852640E-01 (-0.4295187E-01) number of electron 560.0000038 magnetization augmentation part 34.7721675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.668948067654E+03 energy without entropy= -0.668948067654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2319495E-02 (-0.9993828E-03) number of electron 560.0000038 magnetization augmentation part 34.7703250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 1.0119 1.8448 free energy = -0.668945748159E+03 energy without entropy= -0.668945748159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5656219E-03 (-0.8316490E-03) number of electron 560.0000037 magnetization augmentation part 34.7698000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.0627 0.9095 0.9095 free energy = -0.668945182537E+03 energy without entropy= -0.668945182537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4060972E-04 (-0.1557386E-03) number of electron 560.0000037 magnetization augmentation part 34.7700152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.3617 0.8669 0.9993 0.9993 free energy = -0.668945141927E+03 energy without entropy= -0.668945141927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4905388E-04 (-0.5334271E-04) number of electron 560.0000037 magnetization augmentation part 34.7700152 magnetization free energy = -0.668945190981E+03 energy without entropy= -0.668945190981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1164 2 -38.8187 3 -38.4563 4 -38.3755 5 -38.2005 6 -38.4556 7 -38.7672 8 -38.9151 9 -42.6319 10 -42.7118 11 -43.5053 12 -43.1982 13 -44.6506 14 -43.5615 15 -43.5887 16 -43.2931 17 -98.2480 18 -97.8801 19 -98.2026 20 -98.0793 21 -99.3333 22 -98.6907 23 -97.9815 24 -98.0442 25 -97.8194 26 -97.0704 27 -96.6715 28 -97.1337 29 -96.6710 30 -96.4980 31 -97.3259 32 -96.8348 33 -78.0420 34 -77.3705 35 -77.7882 36 -77.5983 37 -78.0823 38 -77.3021 39 -77.5763 40 -77.4881 41 -77.5818 42 -77.9686 43 -78.0041 44 -78.0001 45 -77.9368 46 -77.7014 47 -77.5634 48 -77.5075 49 -79.5382 50 -80.1554 51 -78.8481 52 -78.7703 53 -78.3008 54 -78.9685 55 -78.7794 56 -76.9784 57 -78.6943 58 -78.9349 59 -79.1958 60 -77.7161 61 -77.8187 62 -78.9465 63 -77.7860 64 -78.8935 65 -78.4220 66 -79.1114 67 -78.5507 68 -77.4893 69 -77.7068 70 -77.8617 71 -77.6132 72 -78.8579 73 -78.2759 74 -77.4614 75 -77.5903 76 -77.4098 77 -78.9559 78 -78.6340 79 -78.6728 80 -79.2225 81 -78.1887 82 -78.0792 83 -78.4391 84 -78.3928 85 -78.5390 86 -78.3856 87 -42.2733 88 -43.4685 89 -42.9762 90 -44.0698 91 -42.0331 92 -42.1010 93 -42.4450 94 -42.2852 95 -41.8787 96 -41.7414 97 -41.6762 98 -42.9711 99 -42.1125 100 -40.8081 101 -41.8251 102 -40.8263 103 -42.3952 104 -42.6985 105 -41.8633 106 -42.0476 107 -43.0082 108 -42.2889 109 -41.1880 110 -41.5003 111 -41.4719 112 -42.7803 113 -42.0038 114 -41.9031 115 -41.8770 116 -41.8498 117 -42.5747 118 -41.8895 119 -42.6687 120 -41.9271 121 -41.7236 122 -42.2308 123 -41.5258 124 -40.8703 125 -41.7371 126 -42.0776 127 -41.6430 128 -41.5599 129 -41.9137 130 -41.8683 E-fermi : -3.4450 XC(G=0): -4.2008 alpha+bet : -3.3226 Fermi energy: -3.4449505964 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8581 2.00000 2 -31.6436 2.00000 3 -31.5490 2.00000 4 -31.4845 2.00000 5 -31.2010 2.00000 6 -31.1755 2.00000 7 -31.0969 2.00000 8 -30.9422 2.00000 9 -27.7506 2.00000 10 -27.0643 2.00000 11 -26.6097 2.00000 12 -26.5611 2.00000 13 -26.4449 2.00000 14 -26.4235 2.00000 15 -26.3558 2.00000 16 -26.3343 2.00000 17 -24.7561 2.00000 18 -24.0520 2.00000 19 -23.9523 2.00000 20 -23.7935 2.00000 21 -23.7549 2.00000 22 -23.6649 2.00000 23 -23.6578 2.00000 24 -23.6065 2.00000 25 -23.5422 2.00000 26 -23.5309 2.00000 27 -23.4178 2.00000 28 -23.4002 2.00000 29 -23.3441 2.00000 30 -23.2726 2.00000 31 -23.2690 2.00000 32 -23.2247 2.00000 33 -23.1881 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282 0.9536 0.00000 283 1.3796 0.00000 284 1.4503 0.00000 285 1.6679 0.00000 286 1.7559 0.00000 287 1.7857 0.00000 288 1.8843 0.00000 289 2.2728 0.00000 290 2.4057 0.00000 291 2.5592 0.00000 292 2.6613 0.00000 293 2.7295 0.00000 294 2.7903 0.00000 295 2.8709 0.00000 296 2.9726 0.00000 297 2.9831 0.00000 298 3.0348 0.00000 299 3.0745 0.00000 300 3.1226 0.00000 301 3.1639 0.00000 302 3.2452 0.00000 303 3.3076 0.00000 304 3.3476 0.00000 305 3.3836 0.00000 306 3.4080 0.00000 307 3.4479 0.00000 308 3.4549 0.00000 309 3.5108 0.00000 310 3.5304 0.00000 311 3.5917 0.00000 312 3.6127 0.00000 313 3.6483 0.00000 314 3.6700 0.00000 315 3.7034 0.00000 316 3.7314 0.00000 317 3.7979 0.00000 318 3.8182 0.00000 319 3.8359 0.00000 320 3.8795 0.00000 321 3.8930 0.00000 322 3.9501 0.00000 323 3.9553 0.00000 324 4.0164 0.00000 325 4.0547 0.00000 326 4.0807 0.00000 327 4.0977 0.00000 328 4.1649 0.00000 329 4.1815 0.00000 330 4.2129 0.00000 331 4.2330 0.00000 332 4.2499 0.00000 333 4.2793 0.00000 334 4.2869 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8.98733 0.014190 -0.025848 -0.004838 2.70807 7.90298 0.11284 0.198116 -0.012608 0.223431 7.57827 10.89137 5.44504 0.031823 0.057527 -0.000064 7.40240 5.11584 5.81250 0.045142 -0.040654 0.015591 2.40367 15.05178 9.43860 0.069801 0.093183 0.044775 2.25298 1.63203 9.97867 -0.054908 0.035396 -0.087038 7.01705 11.24554 10.06257 0.019421 -0.028174 0.044347 7.42718 5.92220 9.07106 0.018862 0.017032 -0.016020 0.78481 11.06568 6.04353 -0.020695 -0.045655 0.034375 0.70166 5.19230 5.86563 -0.012182 0.057061 0.090929 3.23159 7.88320 2.69077 0.006690 -0.029699 0.056167 4.10933 4.13528 1.47684 -0.049017 0.080931 -0.000970 4.08027 11.93806 1.39995 -0.025492 -0.120411 0.063897 8.17110 4.54108 1.27330 -0.139484 -0.068172 -0.036641 8.51830 10.72578 1.08750 -0.017822 -0.194882 -0.013411 0.89472 5.46797 1.34944 0.052600 0.098913 0.001125 1.18454 11.59250 1.33398 0.052245 -0.032380 0.015635 8.64829 6.92524 1.39480 0.039717 0.095404 0.008638 0.78237 9.24338 1.65734 -0.083104 -0.046761 0.091408 3.77645 1.68368 1.28606 0.081858 -0.034172 -0.040587 3.95470 14.30024 1.46976 -0.011355 -0.060853 -0.003143 5.98775 2.72575 1.76563 0.002903 0.088609 -0.005803 6.20180 13.23375 1.54097 -0.087273 0.005618 0.038895 9.08286 5.46303 3.34282 0.057972 0.012321 0.064214 9.59772 10.79376 3.28594 0.079715 -0.125237 -0.041082 4.21077 2.68092 3.46661 0.007048 0.059121 -0.012289 4.68742 13.12237 3.46376 0.035879 0.015977 0.018021 7.92142 0.66713 0.51280 0.008798 0.007363 -0.006225 5.32457 -1.41373 10.05811 -0.077075 -0.054685 0.121030 0.87375 2.91795 4.18090 -0.032312 0.012915 -0.016800 1.18758 13.28780 4.15807 -0.005352 0.026642 -0.032442 6.23356 6.50900 0.28418 -0.020836 -0.040539 -0.079805 5.72317 9.32961 0.43147 -0.002682 -0.096495 -0.046321 1.43021 0.73406 -0.17961 0.064906 0.030421 -0.027645 1.06874 14.39003 0.57871 0.006032 0.085309 -0.115346 7.51351 2.73426 4.01450 -0.016156 -0.008518 -0.026318 7.86212 13.32648 3.65428 0.064195 0.012766 0.098057 5.13782 -0.01288 7.88304 -0.033047 0.034232 0.026364 -0.30551 7.86395 8.40274 0.027871 0.047005 0.019667 0.24537 7.86491 9.91464 -0.018350 -0.086448 -0.069454 3.15075 8.07309 1.01328 -0.099988 -0.032054 -0.243593 3.33019 7.40859 -0.44598 -0.038161 -0.021399 0.037091 6.84644 10.48846 4.89031 0.022271 0.026761 -0.032466 6.84772 5.51729 5.08830 0.008331 -0.010197 -0.020199 7.82743 10.20570 6.10517 0.009342 -0.025983 0.024374 7.66970 5.84283 6.42092 -0.035381 0.002842 0.073987 2.78900 14.73271 8.58923 -0.067375 0.012450 -0.087123 2.38184 0.68153 9.64851 0.034691 -0.073809 0.032457 1.47563 14.71821 9.35897 -0.006470 0.006616 -0.014075 1.50620 1.52462 10.59841 0.067197 0.088619 -0.023553 7.88376 11.28233 9.57647 -0.011611 0.026136 -0.053331 8.04124 5.15960 9.05549 0.027973 -0.017167 -0.067003 6.50512 10.48935 9.64118 -0.037433 0.004085 -0.017663 6.54138 5.51836 9.16660 -0.033172 -0.030917 -0.013687 0.95574 10.09707 5.99817 -0.008902 0.056830 -0.037356 0.43858 6.13612 5.90514 0.007242 -0.081342 0.028508 0.49129 11.26531 6.97657 0.016706 -0.000040 -0.009776 1.16531 5.01312 6.73224 0.017450 0.002383 -0.059840 2.66314 8.19548 3.43088 0.030152 -0.016738 -0.133066 4.13494 8.22496 2.95214 -0.001618 -0.051938 0.001165 7.22094 1.20597 0.93455 0.037935 0.048277 -0.039350 7.57173 -0.24089 0.51714 -0.023089 0.016685 -0.007951 5.33683 -0.78323 9.24315 -0.015097 -0.020291 -0.040793 4.43769 -1.29854 10.45198 -0.031718 -0.024553 -0.116106 1.50255 2.60415 4.88715 0.029438 0.015696 0.025647 1.75932 13.55743 4.93751 -0.010704 0.037624 -0.008690 0.67708 2.08718 3.66989 0.015393 -0.014958 -0.021879 0.93333 14.17106 3.75372 -0.021859 0.029972 0.028506 5.82444 7.40254 0.42353 -0.051855 0.030130 0.033541 5.13544 10.00127 0.83578 -0.047661 -0.010281 0.020068 7.18827 6.71367 0.47064 -0.009937 0.045183 -0.008934 6.61001 9.70210 0.61231 0.080153 0.005308 -0.013815 0.55637 1.05974 0.11756 -0.096058 0.042089 0.046741 0.45963 14.62161 1.31289 -0.001349 0.005084 0.023586 2.11632 1.20109 0.34750 0.059843 0.036688 0.051098 1.34745 15.33128 0.24592 -0.112008 0.027401 -0.059290 7.40762 1.81055 4.36645 -0.000276 0.021304 -0.025246 7.68017 14.24859 3.95219 0.022548 0.011280 -0.001207 7.00939 2.73861 3.15552 -0.003228 0.031016 0.039713 7.30444 13.18927 2.83634 -0.017934 -0.017647 -0.073706 5.86604 -0.06254 7.22008 0.064140 0.007951 -0.024365 4.35522 -0.36869 7.39132 0.065300 0.032068 -0.030395 ----------------------------------------------------------------------------------- total drift: 0.041866 -0.018337 -0.023539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2197679498 eV energy without entropy= -678.2197679498 energy(sigma->0) = -678.21976795 d Force = 0.3262985E-01[ 0.180E-01, 0.473E-01] d Energy = 0.3357090E-01-0.941E-03 d Force =-0.5552665E+01[-0.538E+01,-0.573E+01] d Ewald =-0.5552764E+01 0.988E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033571 1 .order -0.032630 -0.047271 -0.017988 (g-gl).g = 0.126E+00 g.g = 0.129E+00 gl.gl = 0.183E+00 g(Force) = 0.129E+00 g(Stress)= 0.000E+00 ortho = 0.100E-01 gamma = 0.68913 trial = 0.34682 opt step = 0.51261 (harmonic = 0.55987) maximal distance =0.02695632 next E = -678.224171 (d E = -0.03797) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3471882E-02 (-0.4297291E+00) number of electron 560.0000039 magnetization augmentation part 34.7679722 magnetization free energy = -0.668941670045E+03 energy without entropy= -0.668941670045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8837593E-02 (-0.9822820E-02) number of electron 560.0000039 magnetization augmentation part 34.7684700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.668950507639E+03 energy without entropy= -0.668950507639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5123610E-03 (-0.2247859E-03) number of electron 560.0000039 magnetization augmentation part 34.7682074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 1.0121 1.8812 free energy = -0.668949995278E+03 energy without entropy= -0.668949995278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9204956E-04 (-0.1918211E-03) number of electron 560.0000039 magnetization augmentation part 34.7681956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.0909 0.9160 0.9160 free energy = -0.668949903228E+03 energy without entropy= -0.668949903228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9628369E-05 (-0.3739912E-04) number of electron 560.0000039 magnetization augmentation part 34.7681956 magnetization free energy = -0.668949912856E+03 energy without entropy= -0.668949912856E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1146 2 -38.8166 3 -38.4613 4 -38.3805 5 -38.2017 6 -38.4665 7 -38.7609 8 -38.9211 9 -42.6398 10 -42.7107 11 -43.5280 12 -43.1915 13 -44.6294 14 -43.5625 15 -43.5880 16 -43.2964 17 -98.2437 18 -97.8752 19 -98.2143 20 -98.0774 21 -99.3263 22 -98.6900 23 -97.9842 24 -98.0488 25 -97.8182 26 -97.0660 27 -96.6835 28 -97.1381 29 -96.6733 30 -96.5018 31 -97.3227 32 -96.8329 33 -78.0616 34 -77.3751 35 -77.7872 36 -77.5788 37 -78.0873 38 -77.3110 39 -77.5704 40 -77.4823 41 -77.5726 42 -77.9616 43 -78.0244 44 -77.9979 45 -77.9310 46 -77.7028 47 -77.5707 48 -77.5031 49 -79.5364 50 -80.1348 51 -78.8506 52 -78.7687 53 -78.3043 54 -78.9672 55 -78.7835 56 -76.9758 57 -78.6975 58 -78.9292 59 -79.1908 60 -77.7107 61 -77.8246 62 -78.9483 63 -77.7964 64 -78.8748 65 -78.4362 66 -79.1173 67 -78.5186 68 -77.4944 69 -77.7362 70 -77.8690 71 -77.5966 72 -78.8384 73 -78.2903 74 -77.4642 75 -77.5955 76 -77.4098 77 -78.9374 78 -78.6361 79 -78.6824 80 -79.2109 81 -78.1976 82 -78.0769 83 -78.4535 84 -78.3945 85 -78.5383 86 -78.3924 87 -42.2694 88 -43.4702 89 -42.9263 90 -44.0187 91 -42.0410 92 -42.1024 93 -42.4459 94 -42.2950 95 -41.8728 96 -41.7440 97 -41.6735 98 -42.9712 99 -42.1265 100 -40.7766 101 -41.8283 102 -40.8210 103 -42.4002 104 -42.6802 105 -41.8586 106 -42.0428 107 -42.9784 108 -42.2772 109 -41.1899 110 -41.5008 111 -41.4407 112 -42.7443 113 -42.0090 114 -41.9036 115 -41.8799 116 -41.8525 117 -42.5485 118 -41.8996 119 -42.6488 120 -41.9334 121 -41.7461 122 -42.2495 123 -41.5087 124 -40.8959 125 -41.7349 126 -42.0680 127 -41.6387 128 -41.5685 129 -41.9388 130 -41.8582 E-fermi : -3.4446 XC(G=0): -4.2000 alpha+bet : -3.3226 Fermi energy: -3.4446318914 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8563 2.00000 2 -31.6495 2.00000 3 -31.5469 2.00000 4 -31.4783 2.00000 5 -31.2060 2.00000 6 -31.1861 2.00000 7 -31.1017 2.00000 8 -30.9434 2.00000 9 -27.7467 2.00000 10 -27.0786 2.00000 11 -26.6188 2.00000 12 -26.5580 2.00000 13 -26.4514 2.00000 14 -26.4197 2.00000 15 -26.3581 2.00000 16 -26.3352 2.00000 17 -24.7123 2.00000 18 -24.0514 2.00000 19 -23.9341 2.00000 20 -23.7933 2.00000 21 -23.7363 2.00000 22 -23.6608 2.00000 23 -23.6465 2.00000 24 -23.5858 2.00000 25 -23.5345 2.00000 26 -23.5250 2.00000 27 -23.4267 2.00000 28 -23.4010 2.00000 29 -23.3471 2.00000 30 -23.2754 2.00000 31 -23.2711 2.00000 32 -23.2378 2.00000 33 -23.1881 2.00000 34 -23.1320 2.00000 35 -22.9934 2.00000 36 -22.9817 2.00000 37 -22.9125 2.00000 38 -22.8830 2.00000 39 -22.8462 2.00000 40 -22.7902 2.00000 41 -22.7744 2.00000 42 -22.5433 2.00000 43 -22.5429 2.00000 44 -22.4575 2.00000 45 -22.4323 2.00000 46 -22.4034 2.00000 47 -22.4012 2.00000 48 -22.3777 2.00000 49 -22.3651 2.00000 50 -22.3565 2.00000 51 -22.3173 2.00000 52 -22.2829 2.00000 53 -22.2517 2.00000 54 -22.1842 2.00000 55 -22.1447 2.00000 56 -22.1426 2.00000 57 -22.1405 2.00000 58 -22.0780 2.00000 59 -21.9782 2.00000 60 -21.9011 2.00000 61 -21.8734 2.00000 62 -21.6044 2.00000 63 -17.4456 2.00000 64 -17.0467 2.00000 65 -16.8088 2.00000 66 -16.7649 2.00000 67 -16.5859 2.00000 68 -16.3220 2.00000 69 -16.2733 2.00000 70 -16.1356 2.00000 71 -15.3863 2.00000 72 -15.3653 2.00000 73 -15.3236 2.00000 74 -15.2213 2.00000 75 -15.1504 2.00000 76 -15.1244 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-10.5295 2.00000 126 -10.4905 2.00000 127 -10.4587 2.00000 128 -10.2157 2.00000 129 -10.1797 2.00000 130 -10.0087 2.00000 131 -9.9783 2.00000 132 -9.9036 2.00000 133 -9.7793 2.00000 134 -9.7563 2.00000 135 -9.7054 2.00000 136 -9.6426 2.00000 137 -9.5925 2.00000 138 -9.5715 2.00000 139 -9.5259 2.00000 140 -9.4977 2.00000 141 -9.3468 2.00000 142 -9.3276 2.00000 143 -9.2920 2.00000 144 -9.2834 2.00000 145 -9.2478 2.00000 146 -9.2361 2.00000 147 -9.2256 2.00000 148 -9.1161 2.00000 149 -9.0224 2.00000 150 -9.0136 2.00000 151 -8.9760 2.00000 152 -8.9244 2.00000 153 -8.8552 2.00000 154 -8.8053 2.00000 155 -8.7062 2.00000 156 -8.6736 2.00000 157 -8.5808 2.00000 158 -8.5192 2.00000 159 -8.4771 2.00000 160 -8.2983 2.00000 161 -8.2354 2.00000 162 -8.2115 2.00000 163 -8.1474 2.00000 164 -8.0137 2.00000 165 -7.9641 2.00000 166 -7.7428 2.00000 167 -7.4747 2.00000 168 -7.3821 2.00000 169 -7.3508 2.00000 170 -7.3130 2.00000 171 -7.2999 2.00000 172 -7.2028 2.00000 173 -7.1473 2.00000 174 -7.1404 2.00000 175 -7.0725 2.00000 176 -7.0352 2.00000 177 -6.9984 2.00000 178 -6.9625 2.00000 179 -6.9015 2.00000 180 -6.8999 2.00000 181 -6.8170 2.00000 182 -6.7819 2.00000 183 -6.7623 2.00000 184 -6.7348 2.00000 185 -6.6742 2.00000 186 -6.6665 2.00000 187 -6.5998 2.00000 188 -6.5646 2.00000 189 -6.5431 2.00000 190 -6.5140 2.00000 191 -6.4913 2.00000 192 -6.4461 2.00000 193 -6.3806 2.00000 194 -6.3627 2.00000 195 -6.3317 2.00000 196 -6.3179 2.00000 197 -6.3088 2.00000 198 -6.2657 2.00000 199 -6.2540 2.00000 200 -6.2121 2.00000 201 -6.1963 2.00000 202 -6.1776 2.00000 203 -6.1625 2.00000 204 -6.1582 2.00000 205 -6.1265 2.00000 206 -6.0779 2.00000 207 -6.0502 2.00000 208 -6.0442 2.00000 209 -5.9940 2.00000 210 -5.9711 2.00000 211 -5.9575 2.00000 212 -5.9400 2.00000 213 -5.9161 2.00000 214 -5.9043 2.00000 215 -5.8989 2.00000 216 -5.8571 2.00000 217 -5.8405 2.00000 218 -5.7813 2.00000 219 -5.7019 2.00000 220 -5.6865 2.00000 221 -5.6619 2.00000 222 -5.6504 2.00000 223 -5.6219 2.00000 224 -5.6134 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0.411E+01 0.114E+01 0.614E+01 -.147E-03 0.514E-03 -.157E-03 -.516E+02 -.452E+01 -.286E+02 0.577E+02 0.424E+01 0.233E+02 -.599E+01 0.292E+00 0.526E+01 -.140E-02 0.140E-03 -.988E-03 0.564E+02 0.130E+02 -.408E+02 -.625E+02 -.156E+02 0.371E+02 0.622E+01 0.265E+01 0.377E+01 -.611E-03 -.183E-03 -.153E-02 ----------------------------------------------------------------------------------------------- 0.103E+03 0.741E+01 -.636E+02 0.178E-12 -.574E-12 0.988E-12 -.103E+03 -.741E+01 0.634E+02 -.148E-01 0.174E-01 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30255 8.32969 3.68990 -0.025344 -0.005856 -0.000842 5.26472 7.93683 6.38617 0.029844 -0.056253 -0.018468 5.80965 13.04987 5.83354 -0.020988 -0.037213 0.024903 5.63503 2.96745 6.45612 -0.044686 -0.071384 -0.041506 0.16330 -0.06200 6.27189 -0.011786 -0.051081 -0.011688 3.77641 -0.06434 3.74107 -0.024598 0.016443 -0.046176 2.80151 5.07975 3.86288 -0.003878 -0.009852 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0.058221 -0.034243 2.98973 14.29465 6.36467 -0.008155 0.021786 0.059052 2.64208 1.92559 6.46647 -0.015568 0.032638 0.079258 6.70245 -0.04879 5.11465 -0.003740 0.016551 0.017119 0.61560 0.03491 3.19386 0.005686 -0.090476 -0.013064 5.88362 6.06897 3.45597 -0.077402 0.032656 0.062244 5.55643 9.58531 3.69299 -0.031217 0.000517 0.003204 4.37608 11.94432 8.78340 0.045416 0.140179 0.034272 4.65642 4.65665 8.68759 0.052927 0.014845 -0.025679 9.04062 11.84812 8.24978 -0.013412 -0.081289 0.026388 9.41665 3.84541 8.44408 -0.089773 -0.028974 -0.005349 7.23018 13.49126 8.14925 0.055480 -0.014801 0.034649 7.30220 2.57862 8.58438 -0.057906 -0.097017 0.023463 9.50952 14.24206 8.53511 -0.028904 0.101936 0.040896 9.53158 1.48290 8.43659 -0.020992 -0.014182 0.044717 5.37018 9.72316 8.61768 -0.074912 -0.053872 0.014923 3.52934 6.80393 8.34362 -0.037143 -0.011111 0.001124 2.94159 10.00463 8.50656 0.113596 0.025018 0.006819 2.29640 4.73362 8.08022 -0.059296 -0.107945 -0.016849 8.83579 13.39158 6.36207 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6.54287 5.51779 9.16262 -0.024495 -0.022172 -0.014504 0.95661 10.09825 5.99923 -0.009741 0.045021 -0.034790 0.43563 6.13673 5.90651 0.020046 -0.128794 0.025990 0.49005 11.26709 6.97729 0.020552 -0.009178 -0.026357 1.16354 5.01312 6.73309 0.012599 0.001378 -0.064858 2.66200 8.19713 3.42924 0.078695 -0.048522 -0.209612 4.13517 8.22143 2.95189 -0.023059 -0.063117 -0.010963 7.22154 1.20913 0.93497 0.036834 0.043860 -0.040985 7.57391 -0.23750 0.51638 -0.026277 0.019359 -0.006494 5.33449 -0.78293 9.24449 -0.020917 -0.058512 0.010098 4.42750 -1.30492 10.44771 0.020573 -0.025522 -0.145196 1.50325 2.60469 4.88790 0.028560 0.013321 0.026319 1.75866 13.55810 4.94045 -0.026511 0.026213 -0.034019 0.67855 2.08767 3.66980 0.015319 -0.016669 -0.019932 0.93492 14.17245 3.75500 -0.024471 0.023857 0.030140 5.82778 7.40831 0.42224 -0.052248 0.007228 0.032178 5.13319 9.99614 0.83477 -0.042263 -0.010102 0.021677 7.19056 6.71638 0.47221 -0.064258 0.027484 -0.020648 6.60897 9.69732 0.61453 0.074871 0.008406 -0.013441 0.55860 1.06055 0.11202 -0.176506 0.071735 0.077535 0.45442 14.61541 1.31194 -0.008000 0.011477 0.025899 2.11805 1.20061 0.34460 0.015444 0.007066 0.021090 1.34429 15.32755 0.24880 -0.104947 0.074397 -0.076912 7.40698 1.81024 4.36419 0.003366 0.034376 -0.027375 7.67874 14.24886 3.95366 0.026936 -0.020516 -0.014084 7.00884 2.73924 3.15360 0.007823 0.033220 0.060016 7.30341 13.18894 2.83809 -0.052250 -0.021888 -0.120868 5.86667 -0.06251 7.22362 0.114705 0.004074 -0.063312 4.35542 -0.36612 7.39152 0.113582 0.050518 0.005387 ----------------------------------------------------------------------------------- total drift: 0.053162 0.019151 -0.029383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2255756518 eV energy without entropy= -678.2255756518 energy(sigma->0) = -678.22557565 d Force = 0.5529112E-02[ 0.246E-02, 0.860E-02] d Energy = 0.5807702E-02-0.279E-03 d Force =-0.2532469E+01[-0.249E+01,-0.257E+01] d Ewald =-0.2532474E+01 0.492E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1539613E-02 (-0.1204603E+01) number of electron 560.0000044 magnetization augmentation part 34.7649910 magnetization free energy = -0.668951442841E+03 energy without entropy= -0.668951442841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2531258E-01 (-0.2822196E-01) number of electron 560.0000044 magnetization augmentation part 34.7681113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.668976755420E+03 energy without entropy= -0.668976755420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1585782E-02 (-0.6315003E-03) number of electron 560.0000044 magnetization augmentation part 34.7657879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.0415 1.7745 free energy = -0.668975169638E+03 energy without entropy= -0.668975169638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3878912E-03 (-0.4872091E-03) number of electron 560.0000044 magnetization augmentation part 34.7649175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 2.0034 0.9568 0.9568 free energy = -0.668974781747E+03 energy without entropy= -0.668974781747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1232685E-04 (-0.9577683E-04) number of electron 560.0000044 magnetization augmentation part 34.7649175 magnetization free energy = -0.668974769420E+03 energy without entropy= -0.668974769420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1140 2 -38.8255 3 -38.4665 4 -38.3809 5 -38.1992 6 -38.4770 7 -38.7617 8 -38.9249 9 -42.6523 10 -42.7190 11 -43.5415 12 -43.1745 13 -44.6218 14 -43.5773 15 -43.5873 16 -43.2917 17 -98.2352 18 -97.8519 19 -98.2332 20 -98.0812 21 -99.3409 22 -98.6986 23 -97.9903 24 -98.0550 25 -97.8146 26 -97.0643 27 -96.6921 28 -97.1428 29 -96.6769 30 -96.5097 31 -97.3240 32 -96.8295 33 -78.0581 34 -77.3581 35 -77.7720 36 -77.5736 37 -78.1096 38 -77.2746 39 -77.5406 40 -77.4552 41 -77.5903 42 -77.9976 43 -78.0542 44 -77.9769 45 -77.9291 46 -77.6877 47 -77.5867 48 -77.5158 49 -79.5426 50 -80.1543 51 -78.8511 52 -78.7692 53 -78.3038 54 -78.9489 55 -78.7780 56 -76.9743 57 -78.7030 58 -78.9343 59 -79.1766 60 -77.7156 61 -77.8055 62 -78.9468 63 -77.8053 64 -78.8959 65 -78.4506 66 -79.1111 67 -78.5038 68 -77.4853 69 -77.7412 70 -77.8830 71 -77.6503 72 -78.8606 73 -78.3177 74 -77.4744 75 -77.5849 76 -77.4209 77 -78.9054 78 -78.6465 79 -78.6918 80 -79.1864 81 -78.2110 82 -78.0654 83 -78.4673 84 -78.4045 85 -78.5447 86 -78.3998 87 -42.2781 88 -43.4793 89 -43.0194 90 -44.0407 91 -42.0380 92 -42.0959 93 -42.4289 94 -42.2843 95 -41.8382 96 -41.7047 97 -41.6502 98 -42.9752 99 -42.1152 100 -40.7657 101 -41.8253 102 -40.7976 103 -42.4224 104 -42.7157 105 -41.8655 106 -42.0630 107 -43.0004 108 -42.2719 109 -41.2024 110 -41.5117 111 -41.3882 112 -42.7216 113 -42.0070 114 -41.9114 115 -41.8861 116 -41.8577 117 -42.4949 118 -41.8894 119 -42.6284 120 -41.9173 121 -41.6958 122 -42.2493 123 -41.5000 124 -40.9245 125 -41.7467 126 -42.0798 127 -41.6606 128 -41.5411 129 -41.9191 130 -41.8803 E-fermi : -3.4440 XC(G=0): -4.1980 alpha+bet : -3.3226 Fermi energy: -3.4440461001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8560 2.00000 2 -31.6533 2.00000 3 -31.5557 2.00000 4 -31.4793 2.00000 5 -31.2113 2.00000 6 -31.1962 2.00000 7 -31.1019 2.00000 8 -30.9410 2.00000 9 -27.7364 2.00000 10 -27.0965 2.00000 11 -26.6265 2.00000 12 -26.5498 2.00000 13 -26.4627 2.00000 14 -26.4168 2.00000 15 -26.3485 2.00000 16 -26.3332 2.00000 17 -24.7581 2.00000 18 -24.0625 2.00000 19 -23.9068 2.00000 20 -23.7842 2.00000 21 -23.7400 2.00000 22 -23.6573 2.00000 23 -23.6417 2.00000 24 -23.5568 2.00000 25 -23.5331 2.00000 26 -23.5320 2.00000 27 -23.4202 2.00000 28 -23.3975 2.00000 29 -23.3534 2.00000 30 -23.2823 2.00000 31 -23.2749 2.00000 32 -23.2405 2.00000 33 -23.1869 2.00000 34 -23.1315 2.00000 35 -23.0066 2.00000 36 -22.9991 2.00000 37 -22.9094 2.00000 38 -22.8668 2.00000 39 -22.8501 2.00000 40 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----------------------------------------------------------------------------------------------- 0.104E+03 0.744E+01 -.639E+02 -.782E-13 -.359E-12 -.453E-11 -.104E+03 -.743E+01 0.641E+02 -.172E-01 0.353E-01 -.276E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30527 8.33038 3.69206 -0.027754 -0.007661 -0.004854 5.26361 7.93563 6.38343 0.031594 -0.053232 -0.025908 5.80979 13.04962 5.83779 -0.018699 -0.032512 0.023371 5.63284 2.96533 6.45412 -0.034782 -0.071328 -0.029303 0.16128 -0.06073 6.27040 -0.016877 -0.047540 -0.001030 3.77238 -0.06037 3.74184 -0.016239 0.005211 -0.047004 2.80073 5.08256 3.86314 -0.004229 -0.003274 0.025588 2.96166 11.10877 4.18285 0.024565 0.021440 0.060018 9.12559 12.14214 4.74913 0.005881 -0.007602 0.044891 8.86973 3.90845 4.99884 0.001955 0.078352 -0.045380 2.40602 13.05070 1.02859 -0.069058 -0.040404 0.040885 1.63521 2.85570 8.45032 0.082262 0.019845 0.015096 0.93069 7.50780 0.88231 0.034500 -0.044932 0.055433 2.25433 8.24199 8.09475 -0.048071 -0.091244 -0.022820 6.05207 4.79514 1.43947 0.085022 -0.001549 -0.007976 5.96335 12.85447 9.47445 -0.031408 0.092709 -0.042361 8.69686 13.24338 7.85156 0.123661 0.007438 0.042343 8.63593 2.61291 8.01901 0.039958 0.036181 0.089266 4.27769 10.59606 8.12176 0.152610 0.022896 -0.015709 3.66629 5.36147 7.88256 -0.022256 -0.018973 0.036939 -0.51118 5.52605 1.87161 -0.000739 -0.094143 0.027790 0.17061 10.61756 1.81127 0.063342 -0.170624 -0.098036 4.45386 2.75841 2.00631 -0.040562 0.023046 -0.052497 4.81186 13.15277 1.99212 -0.085930 -0.146900 0.067158 2.04311 8.23351 5.64908 -0.015667 -0.008906 0.008908 8.31055 8.03187 6.67151 -0.006735 0.062481 -0.029351 2.99059 14.29562 6.37013 -0.016287 0.022262 0.048444 2.64118 1.92447 6.47218 -0.006200 0.020421 0.045652 6.70087 -0.04872 5.11482 -0.008596 0.018422 0.018774 0.61524 0.03334 3.19539 0.004926 -0.085792 -0.019442 5.88254 6.07089 3.45730 -0.068350 0.026617 0.064783 5.55566 9.58502 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10.89079 5.44102 0.036682 0.036019 0.021307 7.40414 5.11417 5.81254 0.009939 -0.030265 -0.013363 2.40665 15.05870 9.43338 -0.020733 0.030211 -0.058578 2.25128 1.63105 9.97751 0.000424 0.048004 -0.081455 7.01967 11.24813 10.06817 -0.025249 -0.050861 0.030046 7.43211 5.92000 9.05410 0.014063 -0.122787 -0.001249 0.78354 11.06714 6.04596 -0.033221 0.049172 0.007891 0.69711 5.19385 5.86923 -0.018378 -0.005934 0.020382 3.23049 7.87582 2.68831 0.040392 0.001081 0.075590 4.10492 4.14460 1.47426 0.009266 0.045907 0.019360 4.08124 11.93577 1.40855 -0.026054 -0.034936 0.098421 8.16754 4.54775 1.26963 -0.022837 0.042505 0.036163 8.52034 10.69509 1.08948 -0.072812 -0.159746 -0.044555 0.89757 5.46923 1.35142 0.060853 0.037068 -0.011916 1.17305 11.59412 1.33019 0.125035 0.060699 -0.016936 8.65889 6.93075 1.39647 -0.021737 0.114858 0.026928 0.80043 9.24157 1.66641 -0.097187 0.057312 0.117976 3.77373 1.69157 1.28023 0.101544 0.013333 0.011125 3.95716 14.29821 1.46980 -0.066797 0.008494 -0.020851 5.98382 2.73166 1.76385 0.019451 0.094665 -0.013981 6.20129 13.23089 1.54717 0.056625 0.035961 -0.006362 9.08641 5.46478 3.34514 0.033195 0.006369 -0.035741 9.60145 10.79322 3.28408 0.027655 -0.064596 0.151997 4.20587 2.68819 3.46354 0.008266 0.058003 -0.022365 4.68925 13.12836 3.46938 0.018563 0.018359 -0.022493 7.92423 0.67691 0.51312 0.027680 -0.006979 -0.014957 5.31127 -1.41663 10.06748 -0.017108 -0.010065 -0.077631 0.87466 2.91837 4.18272 0.003951 -0.006207 0.006162 1.18946 13.29015 4.16035 0.017926 0.040043 0.023591 6.23642 6.51711 0.28646 0.033863 0.071619 -0.024350 5.72098 9.31875 0.42694 0.035309 -0.003062 0.000046 1.43380 0.72575 -0.18097 0.026814 0.100485 0.012187 1.05831 14.38404 0.57462 -0.021597 -0.028692 0.008192 7.51324 2.73436 4.00963 -0.004931 -0.009352 -0.010751 7.86127 13.32710 3.65765 0.005875 -0.003361 0.022393 5.13950 -0.01171 7.88961 -0.012129 0.019433 -0.019817 -0.30617 7.86417 8.39733 0.012766 0.046321 0.000984 0.24419 7.84222 9.90681 -0.030216 -0.094266 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-0.012450 -0.126153 4.13509 8.21500 2.95132 -0.028577 -0.063803 -0.012403 7.22311 1.21466 0.93485 0.029798 0.041828 -0.039872 7.57670 -0.23207 0.51511 -0.028008 0.030023 -0.005475 5.33061 -0.78357 9.24668 -0.032709 -0.122619 0.102640 4.41263 -1.31493 10.43868 -0.039734 -0.015468 -0.121950 1.50482 2.60575 4.88951 -0.003948 0.023803 -0.002269 1.75717 13.55958 4.94423 -0.028080 0.018307 -0.045472 0.68102 2.08811 3.66929 0.016108 -0.006730 -0.007965 0.93686 14.17496 3.75747 -0.031007 0.028473 0.024209 5.83183 7.41707 0.42089 -0.037457 -0.052547 0.023828 5.12906 9.98829 0.83365 0.017839 -0.070257 -0.012828 7.19281 6.72095 0.47419 -0.083201 0.012794 -0.027228 6.60880 9.69031 0.61760 -0.017409 -0.027414 -0.031487 0.55869 1.06308 0.10515 -0.010800 0.008598 0.027937 0.44647 14.60633 1.31099 0.035074 0.002700 -0.032807 2.12092 1.20001 0.34064 0.016198 0.004655 0.028271 1.33763 15.32334 0.25169 -0.075355 0.140403 -0.102810 7.40607 1.81040 4.36031 0.004327 0.022493 -0.018952 7.67709 14.24888 3.95559 0.023566 0.008402 -0.000134 7.00815 2.74079 3.15183 -0.010655 0.033258 0.028753 7.30092 13.18804 2.83850 0.034277 0.001780 0.008558 5.86972 -0.06238 7.22775 0.046081 0.012815 0.007072 4.35780 -0.36133 7.39191 0.062090 0.024889 -0.009265 ----------------------------------------------------------------------------------- total drift: 0.092041 0.041167 -0.030043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2531449524 eV energy without entropy= -678.2531449524 energy(sigma->0) = -678.25314495 d Force = 0.2790073E-01[ 0.188E-01, 0.370E-01] d Energy = 0.2756930E-01 0.331E-03 d Force =-0.3979648E+01[-0.390E+01,-0.406E+01] d Ewald =-0.3979572E+01-0.761E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027569 1 .order -0.027901 -0.036971 -0.018830 (g-gl).g = 0.845E-01 g.g = 0.876E-01 gl.gl = 0.129E+00 g(Force) = 0.876E-01 g(Stress)= 0.000E+00 ortho = 0.148E-01 gamma = 0.65281 trial = 0.37998 opt step = 0.77438 (harmonic = 0.77438) maximal distance =0.02543197 next E = -678.263249 (d E = -0.03767) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1869993E-01 (-0.1296367E+01) number of electron 560.0000053 magnetization augmentation part 34.7614131 magnetization free energy = -0.668956081817E+03 energy without entropy= -0.668956081817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2721843E-01 (-0.3036118E-01) number of electron 560.0000053 magnetization augmentation part 34.7650004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9784 0.9784 free energy = -0.668983300243E+03 energy without entropy= -0.668983300243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1720100E-02 (-0.6750820E-03) number of electron 560.0000053 magnetization augmentation part 34.7624658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 1.0365 1.7903 free energy = -0.668981580143E+03 energy without entropy= -0.668981580143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4157703E-03 (-0.5237616E-03) number of electron 560.0000053 magnetization augmentation part 34.7613989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 2.0114 0.9587 0.9587 free energy = -0.668981164373E+03 energy without entropy= -0.668981164373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9632415E-05 (-0.1053237E-03) number of electron 560.0000053 magnetization augmentation part 34.7619036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 2.3811 1.0425 1.0425 0.8315 free energy = -0.668981154740E+03 energy without entropy= -0.668981154740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5061128E-04 (-0.2507430E-04) number of electron 560.0000053 magnetization augmentation part 34.7619036 magnetization free energy = -0.668981205352E+03 energy without entropy= -0.668981205352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1151 2 -38.8383 3 -38.4728 4 -38.3795 5 -38.1944 6 -38.4896 7 -38.7652 8 -38.9300 9 -42.6684 10 -42.7294 11 -43.5583 12 -43.1518 13 -44.6177 14 -43.5974 15 -43.5877 16 -43.2825 17 -98.2251 18 -97.8241 19 -98.2534 20 -98.0857 21 -99.3573 22 -98.7104 23 -97.9977 24 -98.0655 25 -97.8137 26 -97.0645 27 -96.7003 28 -97.1465 29 -96.6812 30 -96.5196 31 -97.3267 32 -96.8273 33 -78.0561 34 -77.3421 35 -77.7572 36 -77.5666 37 -78.1283 38 -77.2325 39 -77.5107 40 -77.4235 41 -77.6105 42 -78.0362 43 -78.0832 44 -77.9595 45 -77.9227 46 -77.6680 47 -77.6042 48 -77.5274 49 -79.5510 50 -80.1745 51 -78.8525 52 -78.7713 53 -78.3003 54 -78.9228 55 -78.7723 56 -76.9729 57 -78.7100 58 -78.9398 59 -79.1653 60 -77.7255 61 -77.7882 62 -78.9471 63 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10180.29925 10253.52686 10259.29476 -14.29573 -54.61237 -19.31689 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69661 -10.08839 -8.02177 0.23178 0.15017 0.39289 ------------------------------------------------------------------------------------- Total -0.94925 -6.06163 -4.67624 -2.57773 -0.20853 -1.22946 in kB -0.42893 -2.73900 -2.11300 -1.16477 -0.09423 -0.55554 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- total drift: 0.025570 0.042903 -0.056540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2624404187 eV energy without entropy= -678.2624404187 energy(sigma->0) = -678.26244042 d Force = 0.9084848E-02[-0.138E-02, 0.195E-01] d Energy = 0.9295466E-02-0.211E-03 d Force =-0.3962319E+01[-0.388E+01,-0.405E+01] d Ewald =-0.3962194E+01-0.126E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4159063E-02 (-0.5402158E+00) number of electron 560.0000052 magnetization augmentation part 34.7628199 magnetization free energy = -0.668985313803E+03 energy without entropy= -0.668985313803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1136471E-01 (-0.1249925E-01) number of electron 560.0000052 magnetization augmentation part 34.7642405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 0.9270 free energy = -0.668996678512E+03 energy without entropy= -0.668996678512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5315345E-03 (-0.2529039E-03) number of electron 560.0000052 magnetization augmentation part 34.7629359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 1.1445 1.5096 free energy = -0.668996146978E+03 energy without entropy= -0.668996146978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1107862E-03 (-0.1837176E-03) number of electron 560.0000052 magnetization augmentation part 34.7623452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.7835 1.0182 1.0182 free energy = -0.668996036192E+03 energy without entropy= -0.668996036192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2110298E-04 (-0.3563397E-04) number of electron 560.0000052 magnetization augmentation part 34.7623452 magnetization free energy = -0.668996057295E+03 energy without entropy= -0.668996057295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251794 Edisp (eV): -9.28351 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101218.03182100284.24840************ 533.83967 162.15697 393.71500 Hartree110379.52104109724.03879-99861.50827 334.89128 52.13907 286.04857 E(xc) -2505.85931 -2506.73502 -2505.67015 0.41559 1.07888 1.54318 Local ************************205804.80009 -862.38481 -156.71720 -662.62267 n-local -665.94698 -680.16325 -679.87476 5.09781 -1.38418 0.20506 augment 154.62769 159.25551 161.84415 -0.28615 -3.02125 -0.44988 Kinetic 10180.83140 10252.99485 10259.30010 -14.49668 -54.52771 -19.93148 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69875 -10.08672 -8.02992 0.22932 0.15230 0.39487 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0.007192 0.012855 0.93989 14.17950 3.76180 -0.038852 0.030288 0.016721 5.83858 7.43120 0.41872 -0.029866 -0.104695 0.018305 5.12259 9.97393 0.83139 0.087297 -0.128223 -0.044808 7.19593 6.72873 0.47731 -0.071655 0.006000 -0.031496 6.60768 9.67790 0.62247 -0.104917 -0.056086 -0.047789 0.55999 1.06697 0.09329 0.163714 -0.056062 -0.014898 0.43351 14.59081 1.30869 0.065076 0.000875 -0.080212 2.12593 1.19899 0.33414 0.004683 -0.004895 0.033294 1.32597 15.31765 0.25570 -0.043168 0.188474 -0.121615 7.40458 1.81073 4.35362 0.006433 -0.000650 -0.001559 7.67442 14.24919 3.95900 0.022058 0.024077 0.009979 7.00676 2.74368 3.14879 -0.038580 0.032636 -0.015502 7.29754 13.18669 2.84019 0.116221 0.028970 0.135765 5.87474 -0.06201 7.23537 -0.029192 0.023390 0.089602 4.36194 -0.35317 7.39241 -0.000684 -0.007020 -0.023847 ----------------------------------------------------------------------------------- total drift: 0.083990 0.040344 -0.038752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2795676324 eV energy without entropy= -678.2795676324 energy(sigma->0) = -678.27956763 d Force = 0.1704559E-01[ 0.152E-01, 0.189E-01] d Energy = 0.1712721E-01-0.816E-04 d Force =-0.7736366E+01[-0.768E+01,-0.779E+01] d Ewald =-0.7736338E+01-0.286E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017127 1 .order -0.017046 -0.018904 -0.015187 (g-gl).g = 0.150E+00 g.g = 0.134E+00 gl.gl = 0.876E-01 g(Force) = 0.134E+00 g(Stress)= 0.000E+00 ortho =-0.349E-02 gamma = 1.71416 trial = 0.14794 opt step = 0.59176 (harmonic = 0.75238) maximal distance =0.03525088 next E = -678.310511 (d E = -0.04807) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7985879E-01 (-0.4846437E+01) number of electron 560.0000036 magnetization augmentation part 34.7653580 magnetization free energy = -0.668916177406E+03 energy without entropy= -0.668916177406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1031764E+00 (-0.1138228E+00) number of electron 560.0000036 magnetization augmentation part 34.7736338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 free energy = -0.669019353774E+03 energy without entropy= -0.669019353774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5087824E-02 (-0.2362236E-02) number of electron 560.0000036 magnetization augmentation part 34.7656050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 1.1770 1.4404 free energy = -0.669014265950E+03 energy without entropy= -0.669014265950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1586459E-02 (-0.1729976E-02) number of electron 560.0000036 magnetization augmentation part 34.7621401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.7532 1.0794 0.9447 free energy = -0.669012679491E+03 energy without entropy= -0.669012679491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9432463E-04 (-0.3253912E-03) number of electron 560.0000036 magnetization augmentation part 34.7631068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.4514 1.0496 1.0496 0.8325 free energy = -0.669012585166E+03 energy without entropy= -0.669012585166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1496367E-03 (-0.8720519E-04) number of electron 560.0000036 magnetization augmentation part 34.7627619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.4714 0.9518 0.9518 1.0677 1.0677 free energy = -0.669012734803E+03 energy without entropy= -0.669012734803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5625914E-04 (-0.7724484E-05) number of electron 560.0000036 magnetization augmentation part 34.7627619 magnetization free energy = -0.669012791062E+03 energy without entropy= -0.669012791062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0985 2 -38.8404 3 -38.4624 4 -38.3741 5 -38.1878 6 -38.5136 7 -38.7570 8 -38.9353 9 -42.6491 10 -42.7323 11 -43.5888 12 -43.1199 13 -44.6331 14 -43.5795 15 -43.6054 16 -43.2344 17 -98.2216 18 -97.7732 19 -98.2444 20 -98.0894 21 -99.3991 22 -98.7394 23 -98.0128 24 -98.0617 25 -97.7931 26 -97.0545 27 -96.7135 28 -97.1528 29 -96.6632 30 -96.5278 31 -97.3273 32 -96.8073 33 -78.0620 34 -77.3681 35 -77.7714 36 -77.5518 37 -78.0523 38 -77.1861 39 -77.5654 40 -77.3753 41 -77.6297 42 -78.0368 43 -78.0270 44 -77.9708 45 -77.9064 46 -77.5764 47 -77.6080 48 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129 -41.8663 130 -41.8977 E-fermi : -3.4303 XC(G=0): -4.1881 alpha+bet : -3.3226 Fermi energy: -3.4302928210 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8417 2.00000 2 -31.6637 2.00000 3 -31.5702 2.00000 4 -31.4755 2.00000 5 -31.2320 2.00000 6 -31.2065 2.00000 7 -31.0942 2.00000 8 -30.9296 2.00000 9 -27.7274 2.00000 10 -27.1144 2.00000 11 -26.6147 2.00000 12 -26.5457 2.00000 13 -26.4613 2.00000 14 -26.4242 2.00000 15 -26.3491 2.00000 16 -26.2838 2.00000 17 -24.9551 2.00000 18 -24.0799 2.00000 19 -23.8679 2.00000 20 -23.8242 2.00000 21 -23.7865 2.00000 22 -23.6841 2.00000 23 -23.5692 2.00000 24 -23.5636 2.00000 25 -23.5052 2.00000 26 -23.4697 2.00000 27 -23.3794 2.00000 28 -23.3776 2.00000 29 -23.3461 2.00000 30 -23.2951 2.00000 31 -23.2852 2.00000 32 -23.2414 2.00000 33 -23.1460 2.00000 34 -23.0918 2.00000 35 -23.0386 2.00000 36 -23.0293 2.00000 37 -22.8815 2.00000 38 -22.8787 2.00000 39 -22.8640 2.00000 40 -22.8245 2.00000 41 -22.7989 2.00000 42 -22.5307 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0.104196 0.119838 4.13383 8.18928 2.94881 0.087197 -0.013077 0.027833 7.22958 1.23630 0.93331 0.039375 0.012922 -0.054294 7.58623 -0.21071 0.51029 -0.043370 0.027917 0.001419 5.31492 -0.79126 9.26048 -0.042246 -0.150849 0.188053 4.35511 -1.35228 10.40209 0.049784 -0.003667 -0.159111 1.50965 2.61063 4.89463 -0.053609 0.023804 -0.030615 1.75088 13.56537 4.95666 0.017474 0.016012 -0.011679 0.69071 2.08983 3.66755 0.019601 0.016965 0.035802 0.94298 14.18526 3.76713 -0.044078 0.019756 0.011149 5.84622 7.44632 0.41638 -0.053748 -0.077873 0.023755 5.11608 9.95534 0.82809 0.110242 -0.117464 -0.035138 7.19827 6.73785 0.48052 0.022085 0.028530 -0.022236 6.60487 9.66246 0.62750 -0.084246 -0.030049 -0.037183 0.56362 1.07078 0.07910 0.179597 -0.052561 0.001572 0.41938 14.57251 1.30473 0.013657 0.018973 -0.039060 2.13206 1.19782 0.32696 -0.032890 -0.024368 0.028918 1.31172 15.31371 0.25874 -0.041817 0.118888 -0.099497 7.40290 1.81124 4.34566 0.009452 -0.032723 0.020992 7.67156 14.25009 3.96321 0.027831 -0.024076 -0.008104 7.00474 2.74751 3.14516 -0.064447 0.030472 -0.050354 7.29516 13.18545 2.84398 0.100602 0.038728 0.125172 5.88032 -0.06128 7.24537 -0.044169 0.027412 0.116562 4.36694 -0.34360 7.39269 -0.031467 -0.024924 -0.025573 ----------------------------------------------------------------------------------- total drift: 0.071830 0.006300 0.042126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3032107650 eV energy without entropy= -678.3032107650 energy(sigma->0) = -678.30321077 d Force = 0.2334932E-01[ 0.114E-02, 0.456E-01] d Energy = 0.2364313E-01-0.294E-03 d Force =-0.2259518E+02[-0.221E+02,-0.231E+02] d Ewald =-0.2259398E+02-0.119E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4994073E-02 (-0.1002639E+01) number of electron 560.0000041 magnetization augmentation part 34.7662468 magnetization free energy = -0.669017728876E+03 energy without entropy= -0.669017728876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2110192E-01 (-0.2349907E-01) number of electron 560.0000041 magnetization augmentation part 34.7673681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 0.9198 free energy = -0.669038830792E+03 energy without entropy= -0.669038830792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1114396E-02 (-0.5545962E-03) number of electron 560.0000041 magnetization augmentation part 34.7659880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 1.0426 1.6567 free energy = -0.669037716396E+03 energy without entropy= -0.669037716396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2575033E-03 (-0.4082954E-03) number of electron 560.0000041 magnetization augmentation part 34.7653428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.0584 0.9638 0.9638 free energy = -0.669037458893E+03 energy without entropy= -0.669037458893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1340406E-04 (-0.8021237E-04) number of electron 560.0000041 magnetization augmentation part 34.7653428 magnetization free energy = -0.669037472297E+03 energy without entropy= -0.669037472297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0944 2 -38.8346 3 -38.4598 4 -38.3751 5 -38.1894 6 -38.5189 7 -38.7545 8 -38.9347 9 -42.6521 10 -42.7318 11 -43.5962 12 -43.1170 13 -44.6238 14 -43.5690 15 -43.6122 16 -43.2323 17 -98.2310 18 -97.7706 19 -98.2257 20 -98.0837 21 -99.3974 22 -98.7474 23 -98.0164 24 -98.0597 25 -97.7920 26 -97.0498 27 -96.7161 28 -97.1557 29 -96.6572 30 -96.5304 31 -97.3278 32 -96.8025 33 -78.0735 34 -77.3582 35 -77.7908 36 -77.5306 37 -78.0442 38 -77.1914 39 -77.5653 40 -77.3733 41 -77.6021 42 -78.0101 43 -78.0015 44 -77.9947 45 -77.9183 46 -77.5734 47 -77.5952 48 -77.5020 49 -79.5566 50 -80.2279 51 -78.8267 52 -78.7696 53 -78.3576 54 -78.8872 55 -78.7369 56 -76.9929 57 -78.7026 58 -78.9394 59 -79.1708 60 -77.7393 61 -77.8390 62 -79.0478 63 -77.8648 64 -78.9272 65 -78.5044 66 -79.0953 67 -78.5708 68 -77.5282 69 -77.7332 70 -77.9026 71 -77.6194 72 -78.9238 73 -78.3016 74 -77.4957 75 -77.6023 76 -77.4551 77 -78.8308 78 -78.6876 79 -78.7081 80 -79.1271 81 -78.2999 82 -78.0887 83 -78.4868 84 -78.4221 85 -78.5171 86 -78.3573 87 -42.2885 88 -43.4713 89 -43.2619 90 -44.1643 91 -42.0093 92 -42.0985 93 -42.3754 94 -42.2595 95 -41.7863 96 -41.5579 97 -41.7276 98 -42.9401 99 -42.0367 100 -40.7940 101 -41.8277 102 -40.8342 103 -42.4054 104 -42.7250 105 -41.8682 106 -42.0903 107 -43.0489 108 -42.3177 109 -41.2369 110 -41.5480 111 -41.3622 112 -42.5732 113 -42.0527 114 -41.9699 115 -41.9285 116 -41.8404 117 -42.3792 118 -41.9888 119 -42.6369 120 -41.9879 121 -41.7245 122 -42.3042 123 -41.5129 124 -40.9022 125 -41.7702 126 -42.0442 127 -41.6982 128 -41.4922 129 -41.8922 130 -41.8676 E-fermi : -3.4272 XC(G=0): -4.1891 alpha+bet : -3.3226 Fermi energy: -3.4271829806 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.2601 2.00000 53 -22.2316 2.00000 54 -22.2281 2.00000 55 -22.1707 2.00000 56 -22.1550 2.00000 57 -22.1173 2.00000 58 -22.0194 2.00000 59 -21.9672 2.00000 60 -21.9077 2.00000 61 -21.8546 2.00000 62 -21.6164 2.00000 63 -17.4155 2.00000 64 -17.0467 2.00000 65 -16.8385 2.00000 66 -16.7595 2.00000 67 -16.5454 2.00000 68 -16.3532 2.00000 69 -16.2546 2.00000 70 -16.1718 2.00000 71 -15.3712 2.00000 72 -15.3505 2.00000 73 -15.3040 2.00000 74 -15.2345 2.00000 75 -15.1666 2.00000 76 -15.1364 2.00000 77 -15.1153 2.00000 78 -15.0353 2.00000 79 -15.0213 2.00000 80 -15.0098 2.00000 81 -14.9764 2.00000 82 -14.9536 2.00000 83 -14.7881 2.00000 84 -14.7521 2.00000 85 -14.7489 2.00000 86 -14.7151 2.00000 87 -14.7065 2.00000 88 -14.6920 2.00000 89 -14.6181 2.00000 90 -14.6099 2.00000 91 -14.5807 2.00000 92 -14.4751 2.00000 93 -14.4442 2.00000 94 -14.4112 2.00000 95 -13.4550 2.00000 96 -13.2329 2.00000 97 -12.8963 2.00000 98 -12.5327 2.00000 99 -12.4843 2.00000 100 -12.3959 2.00000 101 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2.00000 250 -4.5883 2.00000 251 -4.5496 2.00000 252 -4.5129 2.00000 253 -4.4953 2.00000 254 -4.4593 2.00000 255 -4.4476 2.00000 256 -4.4301 2.00000 257 -4.4087 2.00000 258 -4.3913 2.00000 259 -4.3909 2.00000 260 -4.3403 2.00000 261 -4.3351 2.00000 262 -4.3287 2.00000 263 -4.2944 2.00000 264 -4.2549 2.00000 265 -4.2152 2.00000 266 -4.1800 2.00000 267 -4.1645 2.00000 268 -4.1040 2.00000 269 -4.1003 2.00000 270 -4.0880 2.00000 271 -4.0367 2.00000 272 -4.0170 2.00000 273 -3.9842 2.00000 274 -3.9716 2.00000 275 -3.9576 2.00000 276 -3.9371 2.00000 277 -3.9290 2.00000 278 -3.9093 2.00000 279 -3.7896 2.00000 280 -3.7372 2.00000 281 0.2541 0.00000 282 0.9783 0.00000 283 1.3544 0.00000 284 1.4887 0.00000 285 1.6677 0.00000 286 1.7838 0.00000 287 1.8043 0.00000 288 1.8765 0.00000 289 2.2739 0.00000 290 2.4153 0.00000 291 2.5570 0.00000 292 2.6490 0.00000 293 2.7465 0.00000 294 2.8001 0.00000 295 2.8873 0.00000 296 2.9518 0.00000 297 2.9818 0.00000 298 3.0279 0.00000 299 3.0807 0.00000 300 3.0990 0.00000 301 3.1746 0.00000 302 3.2167 0.00000 303 3.3011 0.00000 304 3.3398 0.00000 305 3.3792 0.00000 306 3.4086 0.00000 307 3.4467 0.00000 308 3.4575 0.00000 309 3.4866 0.00000 310 3.5130 0.00000 311 3.5653 0.00000 312 3.6162 0.00000 313 3.6481 0.00000 314 3.6759 0.00000 315 3.6950 0.00000 316 3.7468 0.00000 317 3.7859 0.00000 318 3.8141 0.00000 319 3.8174 0.00000 320 3.8795 0.00000 321 3.8982 0.00000 322 3.9499 0.00000 323 3.9727 0.00000 324 4.0069 0.00000 325 4.0340 0.00000 326 4.0789 0.00000 327 4.0915 0.00000 328 4.1575 0.00000 329 4.1831 0.00000 330 4.2038 0.00000 331 4.2332 0.00000 332 4.2632 0.00000 333 4.2740 0.00000 334 4.3055 0.00000 335 4.3161 0.00000 336 4.3199 0.00000 337 4.3713 0.00000 338 4.3859 0.00000 339 4.4171 0.00000 340 4.4487 0.00000 341 4.4814 0.00000 342 4.5142 0.00000 343 4.5431 0.00000 344 4.5508 0.00000 345 4.5850 0.00000 346 4.5954 0.00000 347 4.6291 0.00000 348 4.6432 0.00000 349 4.6607 0.00000 350 4.7161 0.00000 351 4.7262 0.00000 352 4.7506 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8379 2.00000 2 -31.6633 2.00000 3 -31.5643 2.00000 4 -31.4732 2.00000 5 -31.2369 2.00000 6 -31.2040 2.00000 7 -31.0950 2.00000 8 -30.9312 2.00000 9 -27.7413 2.00000 10 -27.1151 2.00000 11 -26.6039 2.00000 12 -26.5572 2.00000 13 -26.4519 2.00000 14 -26.4294 2.00000 15 -26.3585 2.00000 16 -26.2615 2.00000 17 -24.9014 2.00000 18 -24.0795 2.00000 19 -23.8736 2.00000 20 -23.8377 2.00000 21 -23.7789 2.00000 22 -23.6735 2.00000 23 -23.5748 2.00000 24 -23.5595 2.00000 25 -23.5088 2.00000 26 -23.4842 2.00000 27 -23.3853 2.00000 28 -23.3760 2.00000 29 -23.3486 2.00000 30 -23.3073 2.00000 31 -23.2865 2.00000 32 -23.2393 2.00000 33 -23.1622 2.00000 34 -23.0992 2.00000 35 -23.0408 2.00000 36 -23.0299 2.00000 37 -22.9090 2.00000 38 -22.9010 2.00000 39 -22.8694 2.00000 40 -22.8216 2.00000 41 -22.8110 2.00000 42 -22.5498 2.00000 43 -22.5332 2.00000 44 -22.4656 2.00000 45 -22.4157 2.00000 46 -22.4071 2.00000 47 -22.3841 2.00000 48 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0.057938 0.000871 -0.156434 1.51008 2.61214 4.89541 -0.030107 0.005169 -0.002229 1.74952 13.56694 4.95931 0.032480 0.017974 0.002254 0.69326 2.09044 3.66756 0.016423 0.001842 0.032720 0.94382 14.18800 3.76958 -0.043786 0.014648 0.009329 5.84893 7.45202 0.41564 -0.076707 -0.030810 0.029874 5.11450 9.94590 0.82626 0.055511 -0.044140 0.010657 7.19954 6.74215 0.48167 0.023388 0.032016 -0.025844 6.60269 9.65539 0.62927 -0.005519 0.009622 -0.015668 0.56725 1.07184 0.07293 0.020582 0.022976 0.058705 0.41337 14.56476 1.30256 -0.013246 0.027183 -0.013285 2.13435 1.19703 0.32416 -0.047984 -0.027734 0.030305 1.30503 15.31335 0.25892 -0.050049 0.047890 -0.075896 7.40227 1.81109 4.34243 0.015085 -0.013111 0.020032 7.67063 14.25020 3.96496 0.024946 -0.037759 -0.017335 7.00313 2.74952 3.14301 -0.040137 0.032525 -0.011458 7.29527 13.18535 2.84707 0.040753 0.028296 0.043102 5.88224 -0.06065 7.25106 0.052690 0.020065 0.032775 4.36876 -0.33972 7.39252 0.030134 -0.001179 0.012329 ----------------------------------------------------------------------------------- total drift: 0.093484 0.001657 0.004678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3311589090 eV energy without entropy= -678.3311589090 energy(sigma->0) = -678.33115891 d Force = 0.2773016E-01[ 0.203E-01, 0.352E-01] d Energy = 0.2794814E-01-0.218E-03 d Force =-0.1499714E+02[-0.149E+02,-0.151E+02] d Ewald =-0.1499716E+02 0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027948 1 .order -0.027730 -0.035203 -0.020257 (g-gl).g = 0.109E+00 g.g = 0.147E+00 gl.gl = 0.134E+00 g(Force) = 0.147E+00 g(Stress)= 0.000E+00 ortho = 0.256E-02 gamma = 0.81724 trial = 0.23670 opt step = 0.55752 (harmonic = 0.55752) maximal distance =0.02928443 next E = -678.344669 (d E = -0.04146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2700783E-01 (-0.1836269E+01) number of electron 560.0000037 magnetization augmentation part 34.7692543 magnetization free energy = -0.669010451067E+03 energy without entropy= -0.669010451067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3881918E-01 (-0.4307872E-01) number of electron 560.0000037 magnetization augmentation part 34.7717372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.669049270248E+03 energy without entropy= -0.669049270248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2043936E-02 (-0.9888444E-03) number of electron 560.0000037 magnetization augmentation part 34.7692673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 1.0434 1.6867 free energy = -0.669047226312E+03 energy without entropy= -0.669047226312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4752120E-03 (-0.7709389E-03) number of electron 560.0000037 magnetization augmentation part 34.7680861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 1.9825 0.9549 0.9549 free energy = -0.669046751100E+03 energy without entropy= -0.669046751100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2803501E-04 (-0.1479467E-03) number of electron 560.0000037 magnetization augmentation part 34.7684950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4722 1.0179 1.0179 0.8307 free energy = -0.669046723065E+03 energy without entropy= -0.669046723065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8104869E-04 (-0.4065206E-04) number of electron 560.0000037 magnetization augmentation part 34.7684950 magnetization free energy = -0.669046804113E+03 energy without entropy= -0.669046804113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0880 2 -38.8245 3 -38.4576 4 -38.3783 5 -38.1948 6 -38.5260 7 -38.7495 8 -38.9338 9 -42.6598 10 -42.7311 11 -43.6076 12 -43.1148 13 -44.6050 14 -43.5521 15 -43.6195 16 -43.2336 17 -98.2458 18 -97.7670 19 -98.2025 20 -98.0759 21 -99.3928 22 -98.7575 23 -98.0196 24 -98.0574 25 -97.7891 26 -97.0432 27 -96.7208 28 -97.1608 29 -96.6509 30 -96.5342 31 -97.3278 32 -96.7964 33 -78.0884 34 -77.3447 35 -77.8184 36 -77.5056 37 -78.0420 38 -77.1994 39 -77.5705 40 -77.3714 41 -77.5677 42 -77.9722 43 -77.9636 44 -78.0266 45 -77.9329 46 -77.5712 47 -77.5797 48 -77.4961 49 -79.5498 50 -80.2069 51 -78.8281 52 -78.7727 53 -78.3816 54 -78.8869 55 -78.7312 56 -76.9903 57 -78.7068 58 -78.9339 59 -79.1880 60 -77.7500 61 -77.8503 62 -79.0520 63 -77.8857 64 -78.9138 65 -78.5164 66 -79.1147 67 -78.5703 68 -77.5262 69 -77.7210 70 -77.8994 71 -77.6148 72 -78.9028 73 -78.3020 74 -77.5058 75 -77.5899 76 -77.4603 77 -78.8495 78 -78.6968 79 -78.7101 80 -79.1224 81 -78.3321 82 -78.1048 83 -78.4877 84 -78.4181 85 -78.5225 86 -78.3376 87 -42.2679 88 -43.4773 89 -43.1401 90 -44.0867 91 -42.0271 92 -42.1123 93 -42.3845 94 -42.2835 95 -41.8138 96 -41.5534 97 -41.7853 98 -42.9590 99 -42.0420 100 -40.7690 101 -41.8306 102 -40.8644 103 -42.3911 104 -42.6781 105 -41.8650 106 -42.0712 107 -43.0075 108 -42.3243 109 -41.2431 110 -41.5488 111 -41.4358 112 -42.5655 113 -42.0826 114 -41.9877 115 -41.9476 116 -41.8322 117 -42.3803 118 -42.0582 119 -42.6497 120 -42.0450 121 -41.8057 122 -42.3225 123 -41.5241 124 -40.8702 125 -41.7601 126 -42.0406 127 -41.6771 128 -41.5384 129 -41.9314 130 -41.8297 E-fermi : -3.4241 XC(G=0): -4.1903 alpha+bet : -3.3226 Fermi energy: -3.4240560726 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8319 2.00000 2 -31.6624 2.00000 3 -31.5541 2.00000 4 -31.4685 2.00000 5 -31.2436 2.00000 6 -31.2018 2.00000 7 -31.0979 2.00000 8 -30.9364 2.00000 9 -27.7573 2.00000 10 -27.1145 2.00000 11 -26.5940 2.00000 12 -26.5729 2.00000 13 -26.4392 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113 -11.1347 2.00000 114 -11.1041 2.00000 115 -11.0971 2.00000 116 -11.0027 2.00000 117 -10.9427 2.00000 118 -10.9257 2.00000 119 -10.8646 2.00000 120 -10.7928 2.00000 121 -10.7355 2.00000 122 -10.7311 2.00000 123 -10.6952 2.00000 124 -10.5938 2.00000 125 -10.5717 2.00000 126 -10.5605 2.00000 127 -10.4184 2.00000 128 -10.2265 2.00000 129 -10.1786 2.00000 130 -10.0292 2.00000 131 -10.0072 2.00000 132 -9.8959 2.00000 133 -9.7850 2.00000 134 -9.7754 2.00000 135 -9.7101 2.00000 136 -9.6741 2.00000 137 -9.6250 2.00000 138 -9.6032 2.00000 139 -9.5189 2.00000 140 -9.4735 2.00000 141 -9.3470 2.00000 142 -9.3152 2.00000 143 -9.2920 2.00000 144 -9.2716 2.00000 145 -9.2700 2.00000 146 -9.2517 2.00000 147 -9.1992 2.00000 148 -9.1010 2.00000 149 -9.0541 2.00000 150 -9.0073 2.00000 151 -8.9197 2.00000 152 -8.8993 2.00000 153 -8.8176 2.00000 154 -8.7867 2.00000 155 -8.6668 2.00000 156 -8.6511 2.00000 157 -8.5919 2.00000 158 -8.5455 2.00000 159 -8.4717 2.00000 160 -8.3011 2.00000 161 -8.2565 2.00000 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262 -4.3303 2.00000 263 -4.2877 2.00000 264 -4.2513 2.00000 265 -4.2170 2.00000 266 -4.1727 2.00000 267 -4.1647 2.00000 268 -4.1118 2.00000 269 -4.0986 2.00000 270 -4.0925 2.00000 271 -4.0382 2.00000 272 -4.0083 2.00000 273 -3.9725 2.00000 274 -3.9576 2.00000 275 -3.9509 2.00000 276 -3.9399 2.00000 277 -3.9327 2.00000 278 -3.9050 2.00000 279 -3.7896 2.00000 280 -3.7364 2.00000 281 0.2604 0.00000 282 0.9847 0.00000 283 1.3538 0.00000 284 1.4897 0.00000 285 1.6760 0.00000 286 1.7817 0.00000 287 1.8074 0.00000 288 1.8742 0.00000 289 2.2754 0.00000 290 2.4228 0.00000 291 2.5608 0.00000 292 2.6519 0.00000 293 2.7482 0.00000 294 2.7986 0.00000 295 2.8888 0.00000 296 2.9491 0.00000 297 2.9863 0.00000 298 3.0362 0.00000 299 3.0845 0.00000 300 3.0981 0.00000 301 3.1746 0.00000 302 3.2156 0.00000 303 3.2988 0.00000 304 3.3390 0.00000 305 3.3815 0.00000 306 3.4113 0.00000 307 3.4494 0.00000 308 3.4577 0.00000 309 3.4874 0.00000 310 3.5120 0.00000 311 3.5677 0.00000 312 3.6187 0.00000 313 3.6502 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-0.015174 5.81022 13.04632 5.86397 0.010549 0.000588 0.010591 5.61937 2.94790 6.44165 0.023788 -0.045158 0.000073 0.14794 -0.05673 6.26305 -0.034925 -0.031138 0.028260 3.74920 -0.03748 3.74259 0.039574 -0.011517 -0.055331 2.79579 5.09900 3.86712 -0.027144 0.012985 0.045772 2.97039 11.11914 4.21294 0.033624 0.016079 0.072541 9.12522 12.14258 4.75324 0.002135 0.010469 0.013157 8.86979 3.92285 4.98003 -0.022702 -0.078070 0.087714 2.38983 13.04032 1.05389 0.030397 0.105352 -0.002883 1.65342 2.85037 8.45835 -0.168529 0.006369 0.058022 0.96948 7.50636 0.91203 0.102694 -0.042426 0.017280 2.25454 8.23496 8.09743 0.020542 0.111818 -0.041916 6.06109 4.81166 1.43865 -0.019387 0.137039 -0.012128 5.95444 12.86227 9.47481 0.097463 0.054466 0.116093 8.70168 13.24723 7.86518 -0.312682 0.166763 0.028103 8.63690 2.61148 8.01953 0.087290 0.071930 -0.094219 4.30547 10.59145 8.11575 -0.137788 -0.273310 -0.016022 3.66283 5.35481 7.88549 0.181090 0.232482 -0.019866 -0.50270 5.53705 1.87078 0.205564 0.164570 0.106401 0.18008 10.58713 1.81561 0.001886 -0.020742 0.229896 4.43976 2.79200 1.99263 0.107602 0.000845 -0.024635 4.80959 13.14696 2.01102 0.142350 0.150811 -0.002900 2.03886 8.23676 5.64949 -0.021711 0.006421 0.020902 8.29480 8.05103 6.65792 0.022586 0.068136 0.025873 2.99320 14.30307 6.40368 -0.046456 0.033398 -0.019568 2.63713 1.91781 6.50358 0.041511 -0.038006 -0.105438 6.69059 -0.04670 5.11694 -0.014102 0.023390 -0.013539 0.61358 0.01887 3.20179 0.002360 -0.028355 -0.042676 5.87264 6.08290 3.46976 -0.006727 -0.019242 0.031569 5.55036 9.58416 3.66009 -0.006102 0.012369 0.048279 4.40818 11.94129 8.76207 -0.033422 0.129912 0.099930 4.67061 4.66919 8.68176 0.032385 -0.019787 0.062007 9.03030 11.84733 8.26022 0.093898 0.056382 0.061391 9.41612 3.85090 8.43676 0.010401 -0.123285 0.012177 7.23838 13.50924 8.18647 0.104204 -0.058812 -0.075289 7.30514 2.57717 8.58730 -0.095292 -0.047380 -0.013583 9.51388 14.25844 8.53786 0.018372 -0.140818 -0.066260 9.52608 1.48125 8.44185 0.033107 0.029675 0.002601 5.38049 9.70050 8.62296 0.065628 0.082783 -0.055344 3.51878 6.80100 8.34644 -0.024597 -0.172188 -0.071345 2.97084 10.00295 8.49798 -0.068126 -0.028119 -0.017966 2.30485 4.71400 8.08606 -0.105216 -0.008835 0.063731 8.81391 13.38734 6.37359 0.034992 -0.013144 0.071532 8.58525 2.58545 6.50562 -0.003661 0.067068 0.039425 4.37897 10.73483 6.64994 0.047136 -0.027700 -0.088111 3.99556 5.36271 6.44153 -0.020496 0.033371 -0.058208 0.49937 7.97689 8.96946 -0.067103 -0.017564 -0.051993 2.74275 7.87279 0.08662 0.133059 -0.012698 0.073127 7.57765 10.88952 5.42843 -0.009793 0.058827 -0.030850 7.41036 5.10891 5.81314 -0.050952 -0.052075 -0.014917 2.41171 15.08409 9.40406 0.060468 0.082437 0.034883 2.24571 1.62909 9.96928 0.114666 -0.039103 0.098074 7.02685 11.25143 10.08689 -0.016807 0.081962 -0.062416 7.44667 5.90254 8.99444 0.168480 0.072738 -0.040329 0.77604 11.07781 6.05270 0.011984 -0.067384 0.023577 0.68026 5.19413 5.88007 0.041965 0.169025 0.070186 3.23222 7.84499 2.68140 -0.110656 -0.009075 0.071100 4.09269 4.17965 1.46808 0.057799 0.020050 -0.016872 4.07950 11.92532 1.44883 -0.146169 -0.060181 0.042955 8.16021 4.57686 1.26514 0.071940 -0.024393 0.030116 8.52233 10.57473 1.09540 0.101500 0.036585 0.069354 0.91228 5.47338 1.35762 -0.093774 -0.093207 -0.016619 1.14128 11.60114 1.31480 -0.155330 -0.194079 -0.040220 8.69188 6.95473 1.40771 -0.105358 -0.028920 0.026956 0.85746 9.23678 1.70862 0.152493 -0.089527 0.006840 3.77623 1.71992 1.26125 0.031406 0.015815 -0.016832 3.95669 14.29055 1.46795 -0.074430 -0.126776 0.037103 5.97297 2.76395 1.75597 0.030364 0.083215 -0.006950 6.20453 13.22444 1.56649 -0.171305 -0.037838 -0.024702 9.10041 5.46893 3.34628 -0.051083 -0.038921 -0.088830 0.01391 10.78634 3.29280 -0.046953 0.019721 -0.118148 4.18979 2.71942 3.44838 -0.037198 0.015180 0.021848 4.69690 13.15169 3.48826 -0.048260 -0.014875 -0.018414 7.93787 0.71147 0.51186 0.023911 -0.017757 -0.035877 5.26134 -1.42738 10.08744 -0.172764 -0.181968 0.056029 0.88011 2.91788 4.18928 0.002638 0.035600 -0.056705 1.19727 13.30202 4.17056 -0.052576 0.001207 -0.004881 6.24803 6.55321 0.29180 -0.006942 -0.128160 -0.004362 5.71783 9.28421 0.41316 -0.028927 -0.174007 -0.124299 1.44256 0.71090 -0.18288 0.251922 -0.080561 -0.070609 1.02021 14.35807 0.56250 0.149816 0.125832 -0.076047 7.51395 2.73595 3.99340 -0.025500 0.006954 -0.032428 7.85659 13.32834 3.66636 0.108718 0.056742 0.142359 5.15064 -0.00425 7.90857 -0.190208 0.010516 0.023408 -0.30784 7.87060 8.37689 0.045239 0.063452 -0.026288 0.23776 7.75303 9.87522 -0.007900 -0.099485 0.016364 3.19980 8.07600 0.96339 -0.042537 -0.066965 -0.126945 3.35346 7.34679 -0.45700 -0.061561 -0.013395 0.045424 6.84631 10.50616 4.86030 0.019445 0.000897 -0.016028 6.85433 5.52068 5.09652 -0.012090 0.027661 0.011094 7.81100 10.18815 6.08049 0.010748 -0.012588 0.003084 7.64202 5.80871 6.46571 -0.034317 -0.028617 0.064758 2.71019 14.83085 8.49413 0.064935 0.017669 -0.066826 2.34188 0.65166 9.68462 -0.016902 0.088437 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-0.019061 0.027415 0.94496 14.19172 3.77290 -0.044263 0.010016 0.005616 5.85261 7.45975 0.41463 -0.110995 0.035045 0.038387 5.11236 9.93310 0.82377 -0.019740 0.052995 0.072084 7.20126 6.74797 0.48322 0.027914 0.036158 -0.030797 6.59973 9.64581 0.63167 0.097375 0.061189 0.013597 0.57218 1.07328 0.06457 -0.203447 0.131651 0.134751 0.40523 14.55424 1.29962 -0.049287 0.036387 0.019763 2.13746 1.19597 0.32037 -0.068119 -0.032090 0.032612 1.29596 15.31286 0.25918 -0.060435 -0.045914 -0.046151 7.40142 1.81089 4.33805 0.022407 0.012992 0.018457 7.66937 14.25035 3.96732 0.020409 -0.056844 -0.030419 7.00094 2.75226 3.14009 -0.008267 0.034700 0.039540 7.29542 13.18521 2.85125 -0.044347 0.012847 -0.072494 5.88486 -0.05979 7.25877 0.187730 0.008578 -0.084190 4.37123 -0.33445 7.39230 0.112701 0.029723 0.063902 ----------------------------------------------------------------------------------- total drift: 0.187824 0.056370 -0.011039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3449184180 eV energy without entropy= -678.3449184180 energy(sigma->0) = -678.34491842 d Force = 0.1299164E-01[-0.147E-02, 0.275E-01] d Energy = 0.1375951E-01-0.768E-03 d Force =-0.2008114E+02[-0.199E+02,-0.202E+02] d Ewald =-0.2008114E+02 0.302E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4128413E-03 (-0.1077551E+01) number of electron 560.0000031 magnetization augmentation part 34.7703724 magnetization free energy = -0.669047135906E+03 energy without entropy= -0.669047135906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2251595E-01 (-0.2559454E-01) number of electron 560.0000031 magnetization augmentation part 34.7713476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.669069651852E+03 energy without entropy= -0.669069651852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1227140E-02 (-0.6045166E-03) number of electron 560.0000031 magnetization augmentation part 34.7707650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 1.0718 1.5569 free energy = -0.669068424711E+03 energy without entropy= -0.669068424711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3265301E-03 (-0.4388833E-03) number of electron 560.0000031 magnetization augmentation part 34.7706600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.9822 0.9462 0.9462 free energy = -0.669068098181E+03 energy without entropy= -0.669068098181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4802059E-06 (-0.7480446E-04) number of electron 560.0000031 magnetization augmentation part 34.7706600 magnetization free energy = -0.669068098662E+03 energy without entropy= -0.669068098662E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0882 2 -38.8279 3 -38.4621 4 -38.3796 5 -38.2011 6 -38.5313 7 -38.7465 8 -38.9325 9 -42.6717 10 -42.7387 11 -43.6096 12 -43.1084 13 -44.5976 14 -43.5635 15 -43.6096 16 -43.2362 17 -98.2497 18 -97.7717 19 -98.1978 20 -98.0729 21 -99.3789 22 -98.7549 23 -98.0168 24 -98.0607 25 -97.7873 26 -97.0389 27 -96.7215 28 -97.1584 29 -96.6559 30 -96.5402 31 -97.3263 32 -96.7965 33 -78.0583 34 -77.3350 35 -77.7962 36 -77.5059 37 -78.0876 38 -77.1863 39 -77.5624 40 -77.3725 41 -77.5660 42 -77.9918 43 -77.9908 44 -78.0044 45 -77.9378 46 -77.5927 47 -77.5714 48 -77.5012 49 -79.5493 50 -80.1999 51 -78.8323 52 -78.7780 53 -78.3830 54 -78.8856 55 -78.7258 56 -76.9916 57 -78.7136 58 -78.9344 59 -79.1888 60 -77.7435 61 -77.8244 62 -79.0013 63 -77.8861 64 -78.9221 65 -78.5197 66 -79.1260 67 -78.5346 68 -77.5190 69 -77.7264 70 -77.9019 71 -77.6617 72 -78.8964 73 -78.3346 74 -77.5051 75 -77.5792 76 -77.4693 77 -78.8655 78 -78.7047 79 -78.7134 80 -79.1126 81 -78.3509 82 -78.1062 83 -78.4922 84 -78.4196 85 -78.5392 86 -78.3317 87 -42.2713 88 -43.4690 89 -43.0982 90 -44.0565 91 -42.0448 92 -42.1257 93 -42.3794 94 -42.2917 95 -41.8026 96 -41.5598 97 -41.7788 98 -42.9805 99 -42.0489 100 -40.7623 101 -41.8203 102 -40.8240 103 -42.4109 104 -42.6978 105 -41.8635 106 -42.0673 107 -43.0126 108 -42.3008 109 -41.2515 110 -41.5638 111 -41.4692 112 -42.6045 113 -42.0888 114 -41.9853 115 -41.9614 116 -41.8261 117 -42.3452 118 -42.0635 119 -42.6415 120 -42.0426 121 -41.7627 122 -42.3116 123 -41.5462 124 -40.8741 125 -41.7563 126 -42.0710 127 -41.6736 128 -41.5520 129 -41.9090 130 -41.8503 E-fermi : -3.4222 XC(G=0): -4.1928 alpha+bet : -3.3226 Fermi energy: -3.4222373239 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8324 2.00000 2 -31.6612 2.00000 3 -31.5575 2.00000 4 -31.4658 2.00000 5 -31.2486 2.00000 6 -31.2062 2.00000 7 -31.0991 2.00000 8 -30.9427 2.00000 9 -27.7732 2.00000 10 -27.1243 2.00000 11 -26.6015 2.00000 12 -26.5770 2.00000 13 -26.4444 2.00000 14 -26.4401 2.00000 15 -26.3696 2.00000 16 -26.2230 2.00000 17 -24.7946 2.00000 18 -24.0740 2.00000 19 -23.8690 2.00000 20 -23.8305 2.00000 21 -23.7615 2.00000 22 -23.6591 2.00000 23 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-.716E+00 -.134E+03 0.408E+01 0.117E+01 0.604E+01 0.206E-03 0.875E-03 -.135E-02 -.530E+02 -.381E+01 -.304E+02 0.592E+02 0.348E+01 0.252E+02 -.610E+01 0.351E+00 0.516E+01 0.940E-03 -.741E-03 -.152E-02 0.556E+02 0.115E+02 -.380E+02 -.618E+02 -.140E+02 0.340E+02 0.624E+01 0.249E+01 0.401E+01 -.129E-03 -.797E-04 -.905E-03 ----------------------------------------------------------------------------------------------- 0.108E+03 0.192E+01 -.648E+02 0.419E-12 0.265E-12 0.294E-11 -.108E+03 -.195E+01 0.646E+02 -.410E-01 0.677E-01 0.146E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.31798 8.33381 3.70450 -0.066385 -0.008568 -0.025927 5.25934 7.92200 6.36190 0.006125 -0.035735 -0.021806 5.81048 13.04572 5.86818 0.004382 0.001457 0.006451 5.61773 2.94411 6.43976 0.021815 -0.037612 0.010633 0.14519 -0.05691 6.26254 -0.026635 -0.031785 0.031774 3.74644 -0.03426 3.74148 0.043883 -0.012470 -0.050968 2.79460 5.10167 3.86871 -0.024347 0.008472 0.046134 2.97243 11.12106 4.21905 0.040624 0.021993 0.063299 9.12529 12.14286 4.75448 0.005621 0.014889 0.016621 8.86929 3.92353 4.97906 -0.013635 -0.075505 0.078381 2.38786 13.04082 1.05769 0.016842 0.061369 0.003340 1.65316 2.84972 8.46084 -0.158169 0.009180 0.053177 0.97758 7.50532 0.91699 0.095782 -0.043579 0.008342 2.25450 8.23556 8.09671 0.015618 0.100376 -0.036700 6.06233 4.81691 1.43819 -0.000386 0.136529 -0.008155 5.95555 12.86573 9.47697 0.043219 -0.017428 0.126905 8.69732 13.24958 7.86744 -0.072726 0.055006 0.029986 8.63727 2.61118 8.01761 -0.007022 0.072429 0.048820 4.30728 10.58793 8.11470 -0.031971 -0.085759 -0.029565 3.66410 5.35584 7.88510 0.129433 0.081054 0.028397 -0.49872 5.54288 1.87135 0.014737 -0.069662 0.051196 0.18106 10.58256 1.81996 0.047346 -0.170616 0.049067 4.43933 2.79767 1.99056 0.073871 -0.031494 -0.037640 4.81151 13.14766 2.01318 -0.154909 0.032012 0.081681 2.03777 8.23732 5.65016 -0.017912 0.008617 0.023186 8.29279 8.05546 6.65623 0.024972 0.071851 0.029109 2.99257 14.30489 6.40850 -0.048935 0.031538 -0.036508 2.63737 1.91610 6.50621 0.036064 -0.038301 -0.110412 6.68870 -0.04586 5.11714 -0.012374 0.024616 -0.012807 0.61342 0.01582 3.20181 0.000065 -0.019748 -0.043384 5.87078 6.08442 3.47254 0.000089 -0.019477 0.029735 5.54946 9.58435 3.65706 -0.009230 0.006485 0.043898 4.41060 11.94036 8.75967 -0.029963 0.088618 0.087658 4.67307 4.67109 8.68200 0.017895 -0.004379 0.030941 9.03083 11.84884 8.26264 0.034327 0.104587 0.047542 9.41723 3.85075 8.43670 -0.013836 -0.137639 -0.006106 7.23784 13.51029 8.19116 0.040526 -0.011413 -0.069118 7.30341 2.57575 8.58752 0.030738 -0.029194 -0.090442 9.51552 14.25846 8.53747 -0.031290 -0.125443 -0.072097 9.52658 1.48140 8.44309 0.018374 0.043064 -0.026484 5.38213 9.69897 8.62237 0.092869 0.041341 -0.035618 3.51671 6.79829 8.34573 -0.021623 -0.057733 -0.057876 2.97476 10.00293 8.49658 -0.164417 -0.089493 -0.005744 2.30586 4.71255 8.08776 -0.066418 0.001235 0.054834 8.81208 13.38609 6.37572 -0.011308 0.004782 0.077648 8.58516 2.58659 6.50487 0.002726 0.052285 0.016331 4.38340 10.73429 6.64897 0.032633 -0.058893 -0.095112 3.99414 5.36115 6.44136 -0.002034 0.046137 -0.094102 0.49797 7.97567 8.96742 -0.046587 -0.019534 -0.033460 2.74430 7.86921 0.08169 0.312977 -0.019448 0.154190 7.57722 10.88971 5.42609 0.021780 0.072722 -0.003245 7.41035 5.10818 5.81333 -0.038915 -0.078507 0.000275 2.41264 15.08879 9.39867 -0.009185 0.061251 0.051432 2.24676 1.62754 9.97007 0.156267 0.038000 0.056178 7.02780 11.25284 10.08797 -0.088507 0.071599 -0.042688 7.45033 5.90105 8.98484 0.038344 0.005783 -0.039232 0.77506 11.07892 6.05356 0.012120 -0.024415 0.028472 0.67843 5.19563 5.88193 0.055142 0.086325 0.066835 3.23133 7.83897 2.68016 -0.018877 0.007795 0.075608 4.09237 4.18495 1.46714 0.048560 0.048476 -0.037686 4.07636 11.92289 1.45611 -0.095932 -0.006670 0.063275 8.16184 4.58181 1.26615 0.092112 0.037966 0.044671 8.52452 10.55691 1.09779 0.059891 0.017380 0.083930 0.91291 5.47168 1.35833 0.002703 -0.055119 -0.047944 1.13368 11.59834 1.31186 -0.080590 -0.092083 -0.073316 8.69483 6.95675 1.41061 -0.071381 0.066695 -0.005092 0.86909 9.23374 1.71527 0.107835 -0.001166 0.046315 3.77761 1.72428 1.25814 0.038724 0.035433 0.004248 3.95465 14.28715 1.46826 -0.036902 -0.080618 0.033350 5.97195 2.77086 1.75464 0.049677 0.062006 0.001997 6.20240 13.22304 1.56879 -0.017638 -0.032445 -0.069616 9.10151 5.46846 3.34423 -0.026720 -0.009735 0.035205 0.01520 10.78554 3.29266 -0.070716 0.047676 0.028765 4.18684 2.72454 3.44579 -0.024720 0.015813 0.014546 4.69710 13.15502 3.49130 -0.020061 -0.003341 -0.049024 7.94061 0.71659 0.51089 0.026040 0.011690 -0.029837 5.25095 -1.43165 10.08967 -0.034122 -0.199573 0.034806 0.88143 2.91798 4.18943 0.001013 0.054194 -0.038296 1.19759 13.30399 4.17216 -0.037122 -0.001322 0.012855 6.24931 6.55717 0.29253 0.004500 -0.072780 0.009177 5.71728 9.27718 0.40965 0.001651 -0.108532 -0.083991 1.44620 0.70881 -0.18373 0.008212 -0.052428 -0.074648 1.01691 14.35561 0.55990 0.080425 0.138794 -0.000387 7.51419 2.73673 3.99093 -0.027092 -0.024159 -0.021029 7.85683 13.32925 3.66872 0.091842 -0.021916 0.071550 5.15117 -0.00258 7.91108 -0.046091 0.035444 0.020017 -0.30756 7.87291 8.37301 0.023187 0.059664 -0.036236 0.23674 7.73763 9.87009 -0.004786 -0.095062 -0.002371 3.20798 8.07594 0.95930 -0.141477 -0.096372 -0.250222 3.35679 7.33784 -0.45837 -0.129511 0.033756 0.083611 6.84736 10.50868 4.85661 -0.010348 -0.015745 -0.032937 6.85525 5.52124 5.09795 -0.031883 0.045563 -0.006670 7.80922 10.18651 6.07716 0.010359 -0.010178 0.001101 7.63765 5.80323 6.47189 -0.031672 -0.020746 0.073872 2.70170 14.84330 8.48308 0.063071 0.007925 -0.062113 2.33706 0.65002 9.68885 -0.010054 0.041091 -0.027261 1.49302 14.72850 9.38431 -0.080020 -0.009930 0.039384 1.59913 1.60390 10.69570 0.007329 0.009932 -0.014280 7.88634 11.29556 9.58751 0.011381 0.031042 -0.035392 8.06125 5.13302 8.98274 0.006207 0.010453 -0.052732 6.51569 10.50337 9.65948 -0.020601 -0.059760 0.008760 6.56273 5.50901 9.11241 -0.022906 -0.037243 -0.014964 0.96398 10.11397 6.00567 -0.034674 0.032541 0.000924 0.40160 6.13472 5.93137 0.016469 -0.070306 0.041147 0.47882 11.28168 6.98605 0.016136 -0.060663 -0.019790 1.15211 5.01091 6.74051 -0.019687 -0.010841 -0.051527 2.65322 8.21450 3.38132 0.054660 -0.008348 -0.137080 4.13699 8.16775 2.94812 -0.006711 -0.046673 0.001567 7.23687 1.25438 0.92893 0.039400 0.023615 -0.052445 7.59138 -0.19163 0.50654 -0.032463 0.035963 -0.002878 5.30046 -0.80410 9.27997 -0.000755 0.071126 -0.047070 4.31228 -1.38171 10.36407 -0.077335 0.011241 -0.099897 1.51111 2.61536 4.89776 0.004491 -0.023903 0.036708 1.74714 13.57093 4.96584 0.046083 0.013824 0.007419 0.69938 2.09158 3.66798 0.007121 -0.030444 0.018922 0.94514 14.19455 3.77538 -0.043008 0.004670 0.004745 5.85366 7.46585 0.41445 -0.089337 -0.009436 0.030347 5.11052 9.92461 0.82301 -0.001165 0.024878 0.055065 7.20291 6.75271 0.48390 -0.002083 0.022518 -0.039213 6.59900 9.63976 0.63360 0.051612 0.033259 -0.002831 0.57278 1.07623 0.06048 -0.042917 0.064009 0.088490 0.39863 14.54716 1.29778 0.002881 0.025458 -0.043890 2.13872 1.19473 0.31809 -0.002192 0.005902 0.078907 1.28852 15.31184 0.25869 -0.031666 -0.040348 -0.044879 7.40113 1.81093 4.33515 0.025399 0.037926 0.009843 7.66876 14.24964 3.96859 0.010400 0.010504 -0.004388 6.99923 2.75474 3.13855 -0.000080 0.036805 0.043933 7.29489 13.18530 2.85322 -0.014712 0.016876 -0.032125 5.88947 -0.05905 7.26312 0.114088 0.015217 -0.028937 4.37465 -0.33021 7.39306 0.048064 0.000994 0.020656 ----------------------------------------------------------------------------------- total drift: 0.113243 0.034155 -0.078173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3691257145 eV energy without entropy= -678.3691257145 energy(sigma->0) = -678.36912571 d Force = 0.2395389E-01[ 0.170E-01, 0.309E-01] d Energy = 0.2420730E-01-0.253E-03 d Force =-0.1859884E+02[-0.185E+02,-0.187E+02] d Ewald =-0.1859890E+02 0.678E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024207 1 .order -0.023954 -0.030933 -0.016974 (g-gl).g = 0.113E+00 g.g = 0.106E+00 gl.gl = 0.147E+00 g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho =-0.459E-02 gamma = 0.77151 trial = 0.30087 opt step = 0.66672 (harmonic = 0.66672) maximal distance =0.02758664 next E = -678.379193 (d E = -0.03427) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2501949E-01 (-0.1588257E+01) number of electron 560.0000032 magnetization augmentation part 34.7722205 magnetization free energy = -0.669043078696E+03 energy without entropy= -0.669043078696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3330943E-01 (-0.3793909E-01) number of electron 560.0000032 magnetization augmentation part 34.7739243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.669076388124E+03 energy without entropy= -0.669076388124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1910226E-02 (-0.8956825E-03) number of electron 560.0000032 magnetization augmentation part 34.7728119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 1.0619 1.5690 free energy = -0.669074477898E+03 energy without entropy= -0.669074477898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5002376E-03 (-0.6898246E-03) number of electron 560.0000032 magnetization augmentation part 34.7724461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.9739 0.9454 0.9454 free energy = -0.669073977661E+03 energy without entropy= -0.669073977661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3437848E-04 (-0.1166103E-03) number of electron 560.0000032 magnetization augmentation part 34.7725797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.3728 1.0305 1.0305 0.8687 free energy = -0.669073943282E+03 energy without entropy= -0.669073943282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6913033E-04 (-0.3990873E-04) number of electron 560.0000032 magnetization augmentation part 34.7725797 magnetization free energy = -0.669074012413E+03 energy without entropy= -0.669074012413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0880 2 -38.8352 3 -38.4702 4 -38.3816 5 -38.2106 6 -38.5396 7 -38.7410 8 -38.9311 9 -42.6893 10 -42.7491 11 -43.6139 12 -43.0991 13 -44.5850 14 -43.5828 15 -43.5925 16 -43.2397 17 -98.2569 18 -97.7774 19 -98.1939 20 -98.0716 21 -99.3591 22 -98.7530 23 -98.0112 24 -98.0687 25 -97.7869 26 -97.0356 27 -96.7222 28 -97.1551 29 -96.6639 30 -96.5487 31 -97.3232 32 -96.7969 33 -78.0210 34 -77.3274 35 -77.7700 36 -77.5077 37 -78.1507 38 -77.1742 39 -77.5554 40 -77.3735 41 -77.5694 42 -78.0128 43 -78.0189 44 -77.9791 45 -77.9386 46 -77.6201 47 -77.5662 48 -77.5098 49 -79.5495 50 -80.1907 51 -78.8382 52 -78.7858 53 -78.3817 54 -78.8805 55 -78.7219 56 -76.9960 57 -78.7231 58 -78.9334 59 -79.1944 60 -77.7414 61 -77.7946 62 -78.9327 63 -77.8800 64 -78.9308 65 -78.5104 66 -79.1410 67 -78.5097 68 -77.5062 69 -77.7304 70 -77.9008 71 -77.7163 72 -78.8839 73 -78.3756 74 -77.4999 75 -77.5747 76 -77.4849 77 -78.8814 78 -78.7116 79 -78.7143 80 -79.0921 81 -78.3781 82 -78.1060 83 -78.5019 84 -78.4199 85 -78.5620 86 -78.3257 87 -42.2776 88 -43.4583 89 -43.0482 90 -44.0159 91 -42.0673 92 -42.1423 93 -42.3744 94 -42.3010 95 -41.7821 96 -41.5630 97 -41.7665 98 -42.9989 99 -42.0571 100 -40.7571 101 -41.8094 102 -40.7795 103 -42.4366 104 -42.7219 105 -41.8623 106 -42.0628 107 -43.0183 108 -42.2730 109 -41.2648 110 -41.5878 111 -41.5078 112 -42.6458 113 -42.0958 114 -41.9821 115 -41.9790 116 -41.8196 117 -42.2965 118 -42.0718 119 -42.6263 120 -42.0409 121 -41.7114 122 -42.3000 123 -41.5731 124 -40.8814 125 -41.7531 126 -42.1139 127 -41.6695 128 -41.5741 129 -41.8825 130 -41.8772 E-fermi : -3.4210 XC(G=0): -4.1950 alpha+bet : -3.3226 Fermi energy: -3.4209573155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8326 2.00000 2 -31.6599 2.00000 3 -31.5646 2.00000 4 -31.4605 2.00000 5 -31.2565 2.00000 6 -31.2142 2.00000 7 -31.1010 2.00000 8 -30.9522 2.00000 9 -27.7898 2.00000 10 -27.1364 2.00000 11 -26.6132 2.00000 12 -26.5844 2.00000 13 -26.4551 2.00000 14 -26.4469 2.00000 15 -26.3676 2.00000 16 -26.2119 2.00000 17 -24.7579 2.00000 18 -24.0733 2.00000 19 -23.8592 2.00000 20 -23.8015 2.00000 21 -23.7537 2.00000 22 -23.6549 2.00000 23 -23.6256 2.00000 24 -23.5491 2.00000 25 -23.5423 2.00000 26 -23.5340 2.00000 27 -23.4124 2.00000 28 -23.3708 2.00000 29 -23.3643 2.00000 30 -23.3376 2.00000 31 -23.2982 2.00000 32 -23.2528 2.00000 33 -23.2336 2.00000 34 -23.1614 2.00000 35 -23.0561 2.00000 36 -23.0136 2.00000 37 -22.9765 2.00000 38 -22.9249 2.00000 39 -22.8897 2.00000 40 -22.8816 2.00000 41 -22.7721 2.00000 42 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----------------------------------------------------------------------------------------------- 0.110E+03 0.271E+01 -.653E+02 0.117E-11 0.366E-12 -.347E-11 -.109E+03 -.276E+01 0.650E+02 -.156E-01 0.483E-01 0.126E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.31851 8.33419 3.70590 -0.071164 -0.012624 -0.027998 5.25903 7.91873 6.35794 0.004556 -0.033703 -0.024595 5.81081 13.04499 5.87331 -0.004662 0.003624 0.009053 5.61573 2.93951 6.43746 0.021199 -0.032448 0.016596 0.14185 -0.05714 6.26193 -0.021099 -0.030380 0.034196 3.74308 -0.03035 3.74012 0.048407 -0.009572 -0.046853 2.79315 5.10492 3.87063 -0.023945 0.004150 0.044799 2.97492 11.12340 4.22647 0.046847 0.023408 0.060702 9.12537 12.14320 4.75598 0.008536 0.016842 0.025472 8.86869 3.92436 4.97788 -0.001660 -0.070907 0.066209 2.38547 13.04142 1.06232 0.002861 0.004023 0.010023 1.65283 2.84892 8.46388 -0.143891 0.011365 0.050434 0.98743 7.50406 0.92302 0.088385 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0.094131 0.028069 6.99716 2.75775 3.13668 0.008658 0.040256 0.047878 7.29424 13.18541 2.85562 0.019445 0.021453 0.015401 5.89508 -0.05815 7.26842 0.022731 0.023794 0.038263 4.37881 -0.32505 7.39399 -0.032213 -0.034069 -0.033615 ----------------------------------------------------------------------------------- total drift: 0.124811 0.006008 -0.135356 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3785215474 eV energy without entropy= -678.3785215474 energy(sigma->0) = -678.37852155 d Force = 0.8883220E-02[-0.287E-02, 0.206E-01] d Energy = 0.9395833E-02-0.513E-03 d Force =-0.2236074E+02[-0.222E+02,-0.225E+02] d Ewald =-0.2236082E+02 0.815E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4612757E-02 (-0.7156061E+00) number of electron 560.0000029 magnetization augmentation part 34.7729533 magnetization free energy = -0.669078556039E+03 energy without entropy= -0.669078556039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1496614E-01 (-0.1671910E-01) number of electron 560.0000029 magnetization augmentation part 34.7738585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 0.9247 free energy = -0.669093522183E+03 energy without entropy= -0.669093522183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6668825E-03 (-0.3775848E-03) number of electron 560.0000029 magnetization augmentation part 34.7731135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 1.0696 1.5323 free energy = -0.669092855301E+03 energy without entropy= -0.669092855301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1249564E-03 (-0.2752620E-03) number of electron 560.0000029 magnetization augmentation part 34.7728730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.9034 0.9695 0.9695 free energy = -0.669092730345E+03 energy without entropy= -0.669092730345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7968207E-05 (-0.4765075E-04) number of electron 560.0000029 magnetization augmentation part 34.7728730 magnetization free energy = -0.669092738313E+03 energy without entropy= -0.669092738313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0829 2 -38.8359 3 -38.4730 4 -38.3831 5 -38.2134 6 -38.5458 7 -38.7333 8 -38.9303 9 -42.6858 10 -42.7488 11 -43.6216 12 -43.0934 13 -44.5870 14 -43.5790 15 -43.5887 16 -43.2337 17 -98.2535 18 -97.7815 19 -98.1964 20 -98.0704 21 -99.3521 22 -98.7498 23 -98.0105 24 -98.0716 25 -97.7793 26 -97.0323 27 -96.7271 28 -97.1502 29 -96.6656 30 -96.5518 31 -97.3231 32 -96.7945 33 -78.0127 34 -77.3356 35 -77.7630 36 -77.5181 37 -78.1570 38 -77.1880 39 -77.5562 40 -77.3709 41 -77.5723 42 -78.0185 43 -78.0214 44 -77.9627 45 -77.9345 46 -77.6161 47 -77.5704 48 -77.5045 49 -79.5443 50 -80.2065 51 -78.8314 52 -78.7848 53 -78.3874 54 -78.8757 55 -78.7183 56 -77.0057 57 -78.7260 58 -78.9325 59 -79.1903 60 -77.7298 61 -77.7958 62 -78.9376 63 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10182.92654 10251.99211 10260.70914 -13.94139 -51.34085 -23.86202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70114 -10.07954 -8.07098 0.19494 0.15639 0.40776 ------------------------------------------------------------------------------------- Total -1.33708 -4.93537 -4.02823 -2.80336 -0.45486 -1.45235 in kB -0.60417 -2.23009 -1.82019 -1.26672 -0.20553 -0.65626 external pressure = -1.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- 8.31831 8.33434 3.70659 -0.071610 -0.014802 -0.027637 5.25887 7.91633 6.35515 0.001271 -0.031872 -0.022383 5.81098 13.04454 5.87673 -0.005743 0.010933 0.004547 5.61459 2.93624 6.43608 0.023070 -0.031236 0.018045 0.13949 -0.05752 6.26180 -0.021328 -0.030517 0.035661 3.74126 -0.02786 3.73887 0.048206 -0.010561 -0.042879 2.79201 5.10708 3.87224 -0.025349 0.003555 0.045997 2.97691 11.12512 4.23181 0.039439 0.018334 0.052910 9.12548 12.14355 4.75717 0.005872 0.021489 0.022959 8.86828 3.92435 4.97762 0.003936 -0.068338 0.060934 2.38393 13.04185 1.06543 -0.031485 -0.031821 0.007647 1.65150 2.84849 8.46626 -0.128659 0.006771 0.037502 0.99458 7.50291 0.92702 0.069208 -0.054820 0.008027 2.25449 8.23748 8.09500 0.000361 0.060166 -0.036122 6.06501 4.82855 1.43722 0.018156 0.125973 0.000251 5.95763 12.87188 9.48244 -0.042961 -0.144677 0.135679 8.69039 13.25366 7.87220 0.256780 -0.135238 -0.013603 8.63708 2.61115 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----------------------------------------------------------------------------------- total drift: 0.168604 0.075839 -0.153442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3994233921 eV energy without entropy= -678.3994233921 energy(sigma->0) = -678.39942339 d Force = 0.2065919E-01[ 0.183E-01, 0.231E-01] d Energy = 0.2090184E-01-0.243E-03 d Force =-0.1615108E+02[-0.161E+02,-0.162E+02] d Ewald =-0.1615107E+02-0.142E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020902 1 .order -0.020659 -0.023068 -0.018250 (g-gl).g = 0.157E+00 g.g = 0.154E+00 gl.gl = 0.106E+00 g(Force) = 0.154E+00 g(Stress)= 0.000E+00 ortho =-0.786E-02 gamma = 1.48064 trial = 0.16190 opt step = 0.64760 (harmonic = 0.77521) maximal distance =0.03962734 next E = -678.433749 (d E = -0.05523) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1055228E+00 (-0.6416802E+01) number of electron 559.9999994 magnetization augmentation part 34.7745040 magnetization free energy = -0.668987207570E+03 energy without entropy= -0.668987207570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1363191E+00 (-0.1530074E+00) number of electron 559.9999994 magnetization augmentation part 34.7828528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 0.9108 free energy = -0.669123526621E+03 energy without entropy= -0.669123526621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6579626E-02 (-0.3535563E-02) number of electron 559.9999994 magnetization augmentation part 34.7751266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.0971 1.4558 free energy = -0.669116946995E+03 energy without entropy= -0.669116946995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1720500E-02 (-0.2570592E-02) number of electron 559.9999994 magnetization augmentation part 34.7718790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.8355 0.9764 0.9764 free energy = -0.669115226494E+03 energy without entropy= -0.669115226494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1987338E-03 (-0.4434554E-03) number of electron 559.9999994 magnetization augmentation part 34.7728251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.4476 1.0284 1.0284 0.8557 free energy = -0.669115027760E+03 energy without entropy= -0.669115027760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2122756E-03 (-0.1164898E-03) number of electron 559.9999994 magnetization augmentation part 34.7723946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4874 1.0937 1.0937 0.9734 0.9734 free energy = -0.669115240036E+03 energy without entropy= -0.669115240036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.5640611E-04 (-0.9213056E-05) number of electron 559.9999994 magnetization augmentation part 34.7723946 magnetization free energy = -0.669115296442E+03 energy without entropy= -0.669115296442E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0643 2 -38.8351 3 -38.4774 4 -38.3866 5 -38.2190 6 -38.5647 7 -38.7068 8 -38.9253 9 -42.6662 10 -42.7461 11 -43.6440 12 -43.0747 13 -44.6009 14 -43.5615 15 -43.5800 16 -43.2111 17 -98.2422 18 -97.7968 19 -98.1984 20 -98.0641 21 -99.3328 22 -98.7381 23 -98.0073 24 -98.0751 25 -97.7538 26 -97.0188 27 -96.7403 28 -97.1344 29 -96.6663 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1.19096 0.31236 -0.090554 -0.100360 -0.008731 1.25583 15.30630 0.25518 0.076439 0.060376 -0.047762 7.40075 1.81325 4.32233 0.014402 0.022956 0.002000 7.66596 14.24944 3.97505 0.024688 0.035574 0.029625 6.99200 2.76692 3.13326 -0.017933 0.027122 -0.002718 7.29315 13.18636 2.86239 0.047230 0.004198 0.048403 5.91050 -0.05504 7.28350 -0.112300 0.025759 0.123853 4.38870 -0.31260 7.39537 -0.070396 -0.056473 -0.071071 ----------------------------------------------------------------------------------- total drift: 0.135115 0.051376 -0.080667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4283542482 eV energy without entropy= -678.4283542482 energy(sigma->0) = -678.42835425 d Force = 0.2948412E-01[ 0.422E-02, 0.548E-01] d Energy = 0.2893086E-01 0.553E-03 d Force =-0.4769571E+02[-0.471E+02,-0.483E+02] d Ewald =-0.4769488E+02-0.832E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1303958E-02 (-0.1275639E+01) number of electron 559.9999990 magnetization augmentation part 34.7728411 magnetization free energy = -0.669116543994E+03 energy without entropy= -0.669116543994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2725290E-01 (-0.3035836E-01) number of electron 559.9999990 magnetization augmentation part 34.7767570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 0.9491 free energy = -0.669143796893E+03 energy without entropy= -0.669143796893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1517230E-02 (-0.7007328E-03) number of electron 559.9999990 magnetization augmentation part 34.7733951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 1.0912 1.6394 free energy = -0.669142279663E+03 energy without entropy= -0.669142279663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3616125E-03 (-0.4855217E-03) number of electron 559.9999990 magnetization augmentation part 34.7717911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.0418 0.9964 0.9964 free energy = -0.669141918050E+03 energy without entropy= -0.669141918050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7553863E-05 (-0.9445623E-04) number of electron 559.9999990 magnetization augmentation part 34.7717911 magnetization free energy = -0.669141910496E+03 energy without entropy= -0.669141910496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0547 2 -38.8240 3 -38.4701 4 -38.3857 5 -38.2235 6 -38.5620 7 -38.7047 8 -38.9187 9 -42.6601 10 -42.7479 11 -43.6440 12 -43.0872 13 -44.6062 14 -43.5259 15 -43.5799 16 -43.2016 17 -98.2375 18 -97.8022 19 -98.1953 20 -98.0606 21 -99.3439 22 -98.7447 23 -98.0077 24 -98.0700 25 -97.7433 26 -97.0152 27 -96.7442 28 -97.1354 29 -96.6597 30 -96.5547 31 -97.3305 32 -96.7760 33 -78.0180 34 -77.3413 35 -77.7750 36 -77.5617 37 -78.1291 38 -77.2275 39 -77.5405 40 -77.3881 41 -77.5527 42 -77.9749 43 -77.9880 44 -77.9482 45 -77.9282 46 -77.6082 47 -77.5799 48 -77.4946 49 -79.5018 50 -80.2892 51 -78.7948 52 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0.313E+01 -.681E+02 -.277E-12 -.465E-12 -.156E-11 -.111E+03 -.307E+01 0.681E+02 0.467E-02 0.561E-02 -.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.31644 8.33476 3.70926 -0.078784 -0.015756 -0.022610 5.25808 7.90577 6.34303 -0.012898 -0.015926 -0.002850 5.81162 13.04286 5.89133 -0.008481 0.024520 -0.003965 5.61006 2.92209 6.43038 0.035101 -0.009816 0.021167 0.12925 -0.05949 6.26164 -0.015183 -0.023526 0.030306 3.73422 -0.01738 3.73308 0.061822 -0.019144 -0.037539 2.78678 5.11616 3.87956 -0.028492 -0.010899 0.036508 2.98573 11.13256 4.25521 0.025762 0.011565 0.046506 9.12608 12.14539 4.76247 0.009374 0.022102 0.008554 8.86687 3.92360 4.97712 0.023450 -0.056260 0.048927 2.37572 13.04213 1.07856 -0.117601 -0.102921 -0.006052 1.64486 2.84662 8.47636 -0.046913 -0.014725 -0.016100 1.02533 7.49704 0.94421 -0.009870 -0.083089 0.020429 2.25429 8.24234 8.09098 -0.028144 -0.037558 -0.023437 6.06996 4.85217 1.43569 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-0.040066 7.59622 -0.15763 0.50011 -0.003599 0.014033 -0.020661 5.27798 -0.81719 9.30634 0.070830 0.026159 -0.007822 4.23590 -1.42793 10.29277 -0.030997 -0.036120 -0.057257 1.51345 2.62056 4.90612 -0.023798 -0.006912 -0.006776 1.74564 13.58092 4.98038 0.010660 -0.011320 -0.052094 0.71381 2.09141 3.67078 -0.003830 0.012025 0.028779 0.94394 14.20930 3.78904 -0.029507 -0.050122 0.010318 5.85664 7.49415 0.41432 -0.018818 -0.113788 0.003441 5.10299 9.87641 0.81964 0.027658 -0.042980 0.016515 7.20984 6.77865 0.48489 -0.011337 0.014192 -0.049155 6.59335 9.60597 0.64207 -0.008348 -0.031445 -0.048608 0.58436 1.09079 0.03994 -0.011334 0.031402 0.064179 0.36617 14.50985 1.28139 -0.027026 0.063221 -0.037617 2.14767 1.18899 0.31132 -0.092969 -0.102193 -0.011877 1.24932 15.30571 0.25366 0.083533 0.041169 -0.030719 7.40092 1.81426 4.31943 0.009126 -0.005713 0.008208 7.66562 14.25010 3.97697 0.035396 -0.017385 0.014738 6.99015 2.77014 3.13216 -0.013845 0.022843 -0.002457 7.29339 13.18671 2.86512 0.039615 -0.007431 0.033159 5.91396 -0.05373 7.28981 0.006121 0.011482 0.026538 4.39094 -0.30937 7.39492 0.059326 -0.006996 0.010935 ----------------------------------------------------------------------------------- total drift: 0.043508 0.067662 -0.066408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4588198588 eV energy without entropy= -678.4588198588 energy(sigma->0) = -678.45881986 d Force = 0.3031057E-01[ 0.192E-01, 0.415E-01] d Energy = 0.3046561E-01-0.155E-03 d Force =-0.2208106E+02[-0.220E+02,-0.222E+02] d Ewald =-0.2208096E+02-0.101E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030466 1 .order -0.030311 -0.041466 -0.019155 (g-gl).g = 0.121E+00 g.g = 0.153E+00 gl.gl = 0.154E+00 g(Force) = 0.153E+00 g(Stress)= 0.000E+00 ortho = 0.868E-02 gamma = 0.78834 trial = 0.25904 opt step = 0.48144 (harmonic = 0.48144) maximal distance =0.02360951 next E = -678.466887 (d E = -0.03853) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1404524E-01 (-0.9375531E+00) number of electron 559.9999988 magnetization augmentation part 34.7720141 magnetization free energy = -0.669127872811E+03 energy without entropy= -0.669127872811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2008599E-01 (-0.2235127E-01) number of electron 559.9999988 magnetization augmentation part 34.7754726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.669147958801E+03 energy without entropy= -0.669147958801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1100566E-02 (-0.5069901E-03) number of electron 559.9999988 magnetization augmentation part 34.7728249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 1.0759 1.6751 free energy = -0.669146858235E+03 energy without entropy= -0.669146858235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2319575E-03 (-0.3628473E-03) number of electron 559.9999988 magnetization augmentation part 34.7714219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.0485 0.9903 0.9903 free energy = -0.669146626277E+03 energy without entropy= -0.669146626277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9094045E-05 (-0.7045783E-04) number of electron 559.9999988 magnetization augmentation part 34.7714219 magnetization free energy = -0.669146617183E+03 energy without entropy= -0.669146617183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0471 2 -38.8122 3 -38.4617 4 -38.3841 5 -38.2279 6 -38.5572 7 -38.7052 8 -38.9120 9 -42.6558 10 -42.7509 11 -43.6436 12 -43.0995 13 -44.6138 14 -43.4913 15 -43.5810 16 -43.1928 17 -98.2340 18 -97.8076 19 -98.1905 20 -98.0551 21 -99.3540 22 -98.7512 23 -98.0068 24 -98.0648 25 -97.7338 26 -97.0114 27 -96.7473 28 -97.1369 29 -96.6532 30 -96.5525 31 -97.3383 32 -96.7691 33 -78.0464 34 -77.3237 35 -77.8054 36 -77.5723 37 -78.0867 38 -77.2230 39 -77.5275 40 -77.4090 41 -77.5291 42 -77.9299 43 -77.9587 44 -77.9779 45 -77.9410 46 -77.6096 47 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----------------------------------------------------------------------------------------------- 0.112E+03 0.302E+01 -.688E+02 0.327E-12 0.322E-12 0.938E-12 -.112E+03 -.296E+01 0.689E+02 0.485E-02 0.179E-02 -.159E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.31538 8.33474 3.70975 -0.078871 -0.013664 -0.021619 5.25783 7.90290 6.33982 -0.018528 -0.006770 0.010605 5.81172 13.04257 5.89503 -0.008274 0.031416 -0.005252 5.60911 2.91836 6.42904 0.040617 -0.007654 0.026255 0.12653 -0.06020 6.26185 -0.013219 -0.020260 0.026691 3.73285 -0.01478 3.73135 0.065813 -0.019824 -0.042396 2.78523 5.11840 3.88169 -0.025778 -0.012976 0.038300 2.98817 11.13452 4.26155 0.023766 0.013071 0.043576 9.12628 12.14606 4.76396 0.009978 0.017078 -0.004059 8.86672 3.92298 4.97736 0.018635 -0.055837 0.050870 2.37264 13.04128 1.08182 -0.106068 -0.085403 -0.002111 1.64259 2.84613 8.47889 -0.024759 -0.022488 -0.025250 1.03333 7.49493 0.94868 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0.043406 -0.061878 0.002779 6.98856 2.77292 3.13120 -0.011260 0.019038 -0.001698 7.29360 13.18702 2.86748 0.031099 -0.017004 0.020221 5.91693 -0.05262 7.29522 0.109583 -0.001812 -0.057767 4.39286 -0.30661 7.39453 0.168329 0.034063 0.080676 ----------------------------------------------------------------------------------- total drift: 0.077014 0.059636 -0.111825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4667955857 eV energy without entropy= -678.4667955857 energy(sigma->0) = -678.46679559 d Force = 0.8205679E-02[-0.337E-04, 0.164E-01] d Energy = 0.7975727E-02 0.230E-03 d Force =-0.1882121E+02[-0.188E+02,-0.189E+02] d Ewald =-0.1882113E+02-0.784E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4735877E-02 (-0.1475618E+01) number of electron 559.9999975 magnetization augmentation part 34.7686253 magnetization free energy = -0.669141890401E+03 energy without entropy= -0.669141890401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3056662E-01 (-0.3387811E-01) number of electron 559.9999975 magnetization augmentation part 34.7737533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 0.8910 free energy = -0.669172457019E+03 energy without entropy= -0.669172457019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1562271E-02 (-0.7377325E-03) number of electron 559.9999975 magnetization augmentation part 34.7707307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.0199 1.7656 free energy = -0.669170894748E+03 energy without entropy= -0.669170894748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3709453E-03 (-0.6504284E-03) number of electron 559.9999975 magnetization augmentation part 34.7680667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.0898 0.9277 0.9277 free energy = -0.669170523803E+03 energy without entropy= -0.669170523803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3069860E-04 (-0.1230904E-03) number of electron 559.9999975 magnetization augmentation part 34.7689949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.4908 1.0095 1.0095 0.8517 free energy = -0.669170493104E+03 energy without entropy= -0.669170493104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5541178E-04 (-0.3624366E-04) number of electron 559.9999975 magnetization augmentation part 34.7689949 magnetization free energy = -0.669170548516E+03 energy without entropy= -0.669170548516E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0381 2 -38.8055 3 -38.4553 4 -38.3841 5 -38.2335 6 -38.5505 7 -38.7020 8 -38.9041 9 -42.6593 10 -42.7586 11 -43.6381 12 -43.1054 13 -44.5991 14 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101428.37972100501.73326************ 534.98529 99.75674 416.03145 Hartree110596.70284109920.39653************ 338.31981 16.40426 288.53946 E(xc) -2505.97953 -2506.69960 -2505.91475 0.31923 0.93407 1.59645 Local ************************206192.44381 -868.60573 -65.05265 -680.86035 n-local -667.18139 -679.83073 -680.16597 5.51570 -1.33469 0.42058 augment 154.80454 159.06056 161.94944 -0.22083 -2.60931 -0.90727 Kinetic 10183.09078 10249.61277 10261.74835 -13.07143 -48.17421 -26.11163 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69028 -10.06732 -8.04603 0.19446 0.13711 0.42256 ------------------------------------------------------------------------------------- Total -1.95143 -4.44085 -4.50796 -2.56351 0.06132 -0.86874 in kB -0.88177 -2.00663 -2.03696 -1.15834 0.02771 -0.39255 external pressure = 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-0.045610 6.59044 9.59299 0.64310 0.134465 0.039384 -0.002625 0.58967 1.09630 0.03486 -0.141927 0.089499 0.098545 0.35478 14.49903 1.27351 -0.054770 0.078788 -0.009014 2.14796 1.18383 0.30917 0.026677 -0.017839 0.070819 1.23859 15.30496 0.25062 0.100522 -0.004948 0.000986 7.40128 1.81566 4.31426 0.005256 -0.005591 0.001865 7.66563 14.25040 3.98056 0.030459 -0.020899 0.010588 6.98656 2.77640 3.13008 0.000756 0.020408 0.011771 7.29430 13.18712 2.87049 0.001823 -0.021467 -0.015069 5.92197 -0.05135 7.30063 0.079181 0.000461 -0.036729 4.39755 -0.30291 7.39526 0.134864 0.019784 0.060446 ----------------------------------------------------------------------------------- total drift: 0.070322 0.086030 -0.093452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4953810738 eV energy without entropy= -678.4953810738 energy(sigma->0) = -678.49538107 d Force = 0.2856710E-01[ 0.216E-01, 0.355E-01] d Energy = 0.2858549E-01-0.184E-04 d Force =-0.2233567E+02[-0.222E+02,-0.225E+02] d Ewald =-0.2233560E+02-0.756E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028585 1 .order -0.028567 -0.035540 -0.021595 (g-gl).g = 0.130E+00 g.g = 0.117E+00 gl.gl = 0.153E+00 g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho =-0.151E-03 gamma = 0.84691 trial = 0.30352 opt step = 0.77353 (harmonic = 0.77353) maximal distance =0.03596249 next E = -678.512083 (d E = -0.04529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5761770E-01 (-0.3541241E+01) number of electron 559.9999972 magnetization augmentation part 34.7633461 magnetization free energy = -0.669112875402E+03 energy without entropy= -0.669112875402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7379395E-01 (-0.8190503E-01) number of electron 559.9999972 magnetization augmentation part 34.7730608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8848 0.8848 free energy = -0.669186669348E+03 energy without entropy= -0.669186669348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3829287E-02 (-0.1802730E-02) number of electron 559.9999972 magnetization augmentation part 34.7667804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 1.0290 1.7204 free energy = -0.669182840060E+03 energy without entropy= -0.669182840060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1070857E-02 (-0.1536125E-02) number of electron 559.9999972 magnetization augmentation part 34.7617870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.0826 0.9329 0.9329 free energy = -0.669181769204E+03 energy without entropy= -0.669181769204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9497317E-04 (-0.2907261E-03) number of electron 559.9999972 magnetization augmentation part 34.7633680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.4924 1.0088 1.0088 0.8523 free energy = -0.669181674230E+03 energy without entropy= -0.669181674230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1002978E-03 (-0.8137178E-04) number of electron 559.9999972 magnetization augmentation part 34.7637434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.5174 0.9872 0.9872 1.0064 1.0064 free energy = -0.669181774528E+03 energy without entropy= -0.669181774528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3483213E-04 (-0.5989978E-05) number of electron 559.9999972 magnetization augmentation part 34.7637434 magnetization free energy = -0.669181809360E+03 energy without entropy= -0.669181809360E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0248 2 -38.7996 3 -38.4480 4 -38.3857 5 -38.2423 6 -38.5401 7 -38.6956 8 -38.8921 9 -42.6659 10 -42.7693 11 -43.6290 12 -43.1137 13 -44.5703 14 -43.4706 15 -43.5458 16 -43.2025 17 -98.2461 18 -97.8376 19 -98.1807 20 -98.0621 21 -99.3711 22 -98.7629 23 -97.9846 24 -98.0396 25 -97.7113 26 -96.9950 27 -96.7319 28 -97.1255 29 -96.6496 30 -96.5435 31 -97.3510 32 -96.7565 33 -78.0302 34 -77.3342 35 -77.7894 36 -77.5767 37 -78.0645 38 -77.2469 39 -77.5641 40 -77.4463 41 -77.5324 42 -77.9112 43 -77.9807 44 -78.0137 45 -77.9609 46 -77.6778 47 -77.5423 48 -77.4896 49 -79.4602 50 -80.2968 51 -78.7724 52 -78.7841 53 -78.5040 54 -78.8574 55 -78.7400 56 -77.0882 57 -78.7390 58 -78.9349 59 -79.2207 60 -77.7126 61 -77.8222 62 -78.9450 63 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0.00000 301 3.1944 0.00000 302 3.2097 0.00000 303 3.3019 0.00000 304 3.3231 0.00000 305 3.3864 0.00000 306 3.4087 0.00000 307 3.4403 0.00000 308 3.4705 0.00000 309 3.4815 0.00000 310 3.5004 0.00000 311 3.5681 0.00000 312 3.5920 0.00000 313 3.6600 0.00000 314 3.6798 0.00000 315 3.6966 0.00000 316 3.7527 0.00000 317 3.7754 0.00000 318 3.7868 0.00000 319 3.8256 0.00000 320 3.8971 0.00000 321 3.9012 0.00000 322 3.9641 0.00000 323 3.9982 0.00000 324 4.0147 0.00000 325 4.0286 0.00000 326 4.0743 0.00000 327 4.0935 0.00000 328 4.1538 0.00000 329 4.1717 0.00000 330 4.2133 0.00000 331 4.2341 0.00000 332 4.2630 0.00000 333 4.2849 0.00000 334 4.3070 0.00000 335 4.3188 0.00000 336 4.3461 0.00000 337 4.3751 0.00000 338 4.3868 0.00000 339 4.4105 0.00000 340 4.4536 0.00000 341 4.4866 0.00000 342 4.5227 0.00000 343 4.5334 0.00000 344 4.5543 0.00000 345 4.5814 0.00000 346 4.5910 0.00000 347 4.6343 0.00000 348 4.6580 0.00000 349 4.6710 0.00000 350 4.7146 0.00000 351 4.7279 0.00000 352 4.7432 0.00000 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----------------------------------------------------------------------------------- total drift: -0.000809 0.003976 -0.127764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5136849109 eV energy without entropy= -678.5136849109 energy(sigma->0) = -678.51368491 d Force = 0.1749139E-01[ 0.154E-02, 0.334E-01] d Energy = 0.1830384E-01-0.812E-03 d Force =-0.3408585E+02[-0.338E+02,-0.344E+02] d Ewald =-0.3408542E+02-0.432E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8628364E-02 (-0.1918733E+01) number of electron 559.9999990 magnetization augmentation part 34.7579502 magnetization free energy = -0.669173146164E+03 energy without entropy= -0.669173146164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4009427E-01 (-0.4533788E-01) number of electron 559.9999990 magnetization augmentation part 34.7612563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 0.9888 free energy = -0.669213240431E+03 energy without entropy= -0.669213240431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2188235E-02 (-0.1096432E-02) number of electron 559.9999990 magnetization augmentation part 34.7596214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 1.0857 1.5751 free energy = -0.669211052196E+03 energy without entropy= -0.669211052196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4758390E-03 (-0.6318202E-03) number of electron 559.9999990 magnetization augmentation part 34.7586698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 1.9132 1.0016 1.0016 free energy = -0.669210576357E+03 energy without entropy= -0.669210576357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2749621E-04 (-0.1157554E-03) number of electron 559.9999990 magnetization augmentation part 34.7590752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.4061 1.0578 1.0578 0.8297 free energy = -0.669210548860E+03 energy without entropy= -0.669210548860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6575557E-04 (-0.2815496E-04) number of electron 559.9999990 magnetization augmentation part 34.7590752 magnetization free energy = -0.669210614616E+03 energy without entropy= -0.669210614616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0138 2 -38.8080 3 -38.4553 4 -38.3846 5 -38.2388 6 -38.5439 7 -38.6853 8 -38.8875 9 -42.6570 10 -42.7670 11 -43.6310 12 -43.1134 13 -44.5544 14 -43.4906 15 -43.5428 16 -43.2122 17 -98.2514 18 -97.8605 19 -98.1811 20 -98.0639 21 -99.3544 22 -98.7512 23 -97.9804 24 -98.0349 25 -97.7040 26 -96.9880 27 -96.7375 28 -97.1158 29 -96.6485 30 -96.5356 31 -97.3583 32 -96.7569 33 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3.79578 1.78012 1.22763 0.017380 -0.007458 -0.089795 3.92845 14.26436 1.47874 -0.071915 -0.020829 0.070280 5.97939 2.84435 1.74626 -0.048519 0.021791 0.058628 6.17297 13.20003 1.57700 -0.141612 -0.073832 0.010052 9.11880 5.47620 3.36133 -0.016710 -0.003911 -0.279556 0.01841 10.78016 3.30500 0.073709 0.108537 0.013227 4.16316 2.76920 3.41953 0.079594 0.032389 -0.047282 4.69887 13.18836 3.52465 -0.067350 0.006630 0.073353 7.97181 0.77090 0.49607 -0.013502 0.016777 -0.016565 5.13890 -1.48049 10.10073 0.052433 -0.059570 -0.072117 0.89600 2.92311 4.19210 -0.025086 0.008691 0.025654 1.19382 13.32206 4.19742 -0.060474 -0.061225 -0.000302 6.26111 6.59630 0.30429 0.017949 -0.105330 -0.005768 5.71706 9.22000 0.37854 -0.014788 0.008059 -0.001966 1.45388 0.69930 -0.19478 -0.109396 -0.012424 -0.043831 0.99228 14.33999 0.54688 -0.026212 0.068833 0.013228 7.51745 2.74493 3.96923 -0.014111 -0.010506 0.014144 7.86181 13.33270 3.68678 0.053695 -0.016385 0.028347 5.17383 0.02436 7.93633 0.119314 0.041523 0.018292 -0.30516 7.90729 8.32935 0.012131 0.047916 0.018675 0.22687 7.56797 9.80206 0.012790 -0.046307 -0.139743 3.27957 8.06098 0.89571 -0.071812 -0.089515 -0.172977 3.37596 7.24442 -0.46801 -0.037487 -0.027570 -0.007712 6.85503 10.53135 4.81485 -0.028357 0.000015 -0.018140 6.85700 5.53675 5.11460 -0.034138 0.035387 0.026496 7.79348 10.17514 6.03954 0.017810 0.020449 0.000236 7.58513 5.73531 6.54372 -0.051994 -0.074905 0.063373 2.61969 14.96498 8.39062 0.027515 -0.056033 0.063591 2.29316 0.64409 9.72122 0.094337 0.199394 -0.020973 1.50786 14.74312 9.41693 -0.035334 -0.039168 -0.087190 1.71502 1.68862 10.77584 0.065390 -0.051584 -0.012003 7.87945 11.32148 9.58947 0.062971 -0.008523 -0.061983 8.08643 5.11057 8.88609 0.046753 -0.013630 -0.004976 6.52085 10.50421 9.68338 0.000533 -0.018997 -0.032362 6.58800 5.48914 9.04738 0.040424 0.003111 -0.036980 0.95994 10.12793 6.01030 -0.033881 -0.028564 -0.012712 0.36451 6.13051 5.97981 0.009480 -0.009738 0.024339 0.46900 11.27874 7.00091 0.015619 -0.023677 -0.000633 1.14655 5.00322 6.75217 -0.006461 0.009403 -0.037536 2.64703 8.24618 3.29932 0.005868 0.056571 -0.061211 4.14101 8.09028 2.94734 -0.008474 -0.047232 0.002067 7.27077 1.32167 0.90074 0.046591 0.065421 -0.039602 7.59943 -0.12776 0.49235 -0.009498 0.006412 -0.019829 5.26637 -0.82413 9.32676 -0.024990 0.038419 -0.019904 4.16460 -1.46950 10.22671 -0.129717 0.034634 -0.084814 1.51371 2.62344 4.91350 0.026568 -0.022717 0.025625 1.74715 13.58866 4.98829 0.044230 0.010570 0.012838 0.72513 2.09187 3.67610 -0.024355 -0.018962 -0.009303 0.93925 14.21620 3.80145 -0.028111 -0.025284 -0.007756 5.85519 7.50749 0.41503 -0.047890 0.033046 0.002852 5.09753 9.83447 0.82121 -0.003477 0.041290 0.063775 7.21443 6.80204 0.47972 0.015540 0.016487 -0.047318 6.59099 9.57604 0.64458 0.056168 0.023451 -0.020712 0.59278 1.10691 0.03083 -0.041068 0.021124 0.063913 0.33705 14.48625 1.26187 0.023032 0.073924 -0.092428 2.14993 1.17641 0.30893 0.054869 -0.002767 0.073001 1.22672 15.30362 0.24643 0.125082 -0.022232 0.024945 7.40198 1.81762 4.30694 0.008145 0.036537 -0.016889 7.66658 14.25036 3.98604 0.002677 0.070402 0.026118 6.98157 2.78593 3.12759 0.041143 0.022052 0.061932 7.29549 13.18699 2.87740 -0.049843 -0.018697 -0.066259 5.93574 -0.04794 7.31484 -0.039652 0.016303 0.049073 4.41112 -0.29319 7.39760 0.001716 -0.030572 -0.017639 ----------------------------------------------------------------------------------- total drift: 0.033226 -0.061717 -0.149795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5460923344 eV energy without entropy= -678.5460923344 energy(sigma->0) = -678.54609233 d Force = 0.3149689E-01[ 0.178E-01, 0.452E-01] d Energy = 0.3240742E-01-0.911E-03 d Force =-0.2683269E+02[-0.267E+02,-0.270E+02] d Ewald =-0.2683273E+02 0.392E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032407 1 .order -0.031497 -0.045199 -0.017795 (g-gl).g = 0.129E+00 g.g = 0.146E+00 gl.gl = 0.117E+00 g(Force) = 0.146E+00 g(Stress)= 0.000E+00 ortho = 0.328E-02 gamma = 1.09693 trial = 0.30247 opt step = 0.45367 (harmonic = 0.49889) maximal distance =0.02213351 next E = -678.550654 (d E = -0.03697) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4927083E-02 (-0.4799184E+00) number of electron 559.9999985 magnetization augmentation part 34.7554424 magnetization free energy = -0.669205621777E+03 energy without entropy= -0.669205621777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1003186E-01 (-0.1131256E-01) number of electron 559.9999985 magnetization augmentation part 34.7566311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 0.9964 free energy = -0.669215653642E+03 energy without entropy= -0.669215653642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5230719E-03 (-0.2705336E-03) number of electron 559.9999985 magnetization augmentation part 34.7564690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 1.0771 1.6005 free energy = -0.669215130570E+03 energy without entropy= -0.669215130570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9018024E-04 (-0.1543864E-03) number of electron 559.9999985 magnetization augmentation part 34.7561430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 1.9404 1.0054 1.0054 free energy = -0.669215040389E+03 energy without entropy= -0.669215040389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5730253E-05 (-0.2852720E-04) number of electron 559.9999985 magnetization augmentation part 34.7561430 magnetization free energy = -0.669215046120E+03 energy without entropy= -0.669215046120E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0078 2 -38.8135 3 -38.4598 4 -38.3844 5 -38.2369 6 -38.5466 7 -38.6795 8 -38.8855 9 -42.6520 10 -42.7652 11 -43.6317 12 -43.1134 13 -44.5452 14 -43.5017 15 -43.5418 16 -43.2173 17 -98.2540 18 -97.8719 19 -98.1826 20 -98.0660 21 -99.3461 22 -98.7452 23 -97.9791 24 -98.0328 25 -97.7006 26 -96.9852 27 -96.7405 28 -97.1110 29 -96.6484 30 -96.5316 31 -97.3620 32 -96.7573 33 -77.9980 34 -77.3456 35 -77.7921 36 -77.6375 37 -78.1085 38 -77.2798 39 -77.5677 40 -77.4658 41 -77.5452 42 -77.9975 43 -78.0032 44 -77.9472 45 -77.9346 46 -77.6891 47 -77.5661 48 -77.4835 49 -79.4699 50 -80.2822 51 -78.7616 52 -78.7827 53 -78.5061 54 -78.8644 55 -78.7540 56 -77.1181 57 -78.7419 58 -78.9393 59 -79.2232 60 -77.6976 61 -77.7875 62 -78.9944 63 -77.8978 64 -78.8733 65 -78.4887 66 -79.0319 67 -78.5174 68 -77.4775 69 -77.7402 70 -77.8766 71 -77.5590 72 -78.8792 73 -78.3241 74 -77.4591 75 -77.5916 76 -77.5137 77 -78.8281 78 -78.7162 79 -78.6834 80 -79.1060 81 -78.5569 82 -78.0980 83 -78.5314 84 -78.4001 85 -78.5757 86 -78.2828 87 -42.1719 88 -43.3542 89 -43.3030 90 -44.1247 91 -42.0083 92 -42.1441 93 -42.2411 94 -42.2699 95 -41.7347 96 -41.4512 97 -41.9085 98 -42.9966 99 -42.0295 100 -40.8445 101 -41.8580 102 -40.8716 103 -42.4286 104 -42.7198 105 -41.9113 106 -42.1082 107 -43.0635 108 -42.3545 109 -41.2982 110 -41.6164 111 -41.5225 112 -42.4243 113 -42.0679 114 -41.9637 115 -41.9977 116 -41.7382 117 -42.2019 118 -42.2343 119 -42.6809 120 -42.1565 121 -41.7394 122 -42.3749 123 -41.5242 124 -40.9075 125 -41.7655 126 -42.1147 127 -41.6008 128 -41.6124 129 -41.8605 130 -41.8750 E-fermi : -3.5329 XC(G=0): -4.1806 alpha+bet : -3.3226 Fermi energy: -3.5329198565 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7556 2.00000 2 -31.6166 2.00000 3 -31.5429 2.00000 4 -31.4011 2.00000 5 -31.2619 2.00000 6 -31.2030 2.00000 7 -31.1036 2.00000 8 -30.9789 2.00000 9 -27.6768 2.00000 10 -27.0815 2.00000 11 -26.5949 2.00000 12 -26.5503 2.00000 13 -26.4111 2.00000 14 -26.4062 2.00000 15 -26.3673 2.00000 16 -26.3067 2.00000 17 -24.9064 2.00000 18 -23.9807 2.00000 19 -23.8585 2.00000 20 -23.8214 2.00000 21 -23.7777 2.00000 22 -23.6597 2.00000 23 -23.5988 2.00000 24 -23.5169 2.00000 25 -23.4980 2.00000 26 -23.4832 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2.00000 175 -7.1041 2.00000 176 -7.0371 2.00000 177 -7.0179 2.00000 178 -6.9822 2.00000 179 -6.9475 2.00000 180 -6.8854 2.00000 181 -6.8339 2.00000 182 -6.8089 2.00000 183 -6.7793 2.00000 184 -6.7537 2.00000 185 -6.6797 2.00000 186 -6.6645 2.00000 187 -6.5987 2.00000 188 -6.5475 2.00000 189 -6.5336 2.00000 190 -6.5045 2.00000 191 -6.4857 2.00000 192 -6.4338 2.00000 193 -6.3842 2.00000 194 -6.3741 2.00000 195 -6.3513 2.00000 196 -6.3032 2.00000 197 -6.2993 2.00000 198 -6.2833 2.00000 199 -6.2454 2.00000 200 -6.2255 2.00000 201 -6.1905 2.00000 202 -6.1667 2.00000 203 -6.1611 2.00000 204 -6.1448 2.00000 205 -6.1146 2.00000 206 -6.0624 2.00000 207 -6.0528 2.00000 208 -6.0321 2.00000 209 -5.9749 2.00000 210 -5.9610 2.00000 211 -5.9372 2.00000 212 -5.9270 2.00000 213 -5.9126 2.00000 214 -5.8851 2.00000 215 -5.8653 2.00000 216 -5.8364 2.00000 217 -5.8309 2.00000 218 -5.7899 2.00000 219 -5.6825 2.00000 220 -5.6776 2.00000 221 -5.6613 2.00000 222 -5.6425 2.00000 223 -5.6168 2.00000 224 -5.5947 2.00000 225 -5.5231 2.00000 226 -5.5029 2.00000 227 -5.4784 2.00000 228 -5.4531 2.00000 229 -5.4246 2.00000 230 -5.4178 2.00000 231 -5.3664 2.00000 232 -5.3609 2.00000 233 -5.3372 2.00000 234 -5.3099 2.00000 235 -5.2438 2.00000 236 -5.2215 2.00000 237 -5.1760 2.00000 238 -5.0737 2.00000 239 -4.9773 2.00000 240 -4.9569 2.00000 241 -4.9174 2.00000 242 -4.8978 2.00000 243 -4.8532 2.00000 244 -4.8141 2.00000 245 -4.7380 2.00000 246 -4.7056 2.00000 247 -4.6482 2.00000 248 -4.6351 2.00000 249 -4.6201 2.00000 250 -4.5941 2.00000 251 -4.5558 2.00000 252 -4.4865 2.00000 253 -4.4733 2.00000 254 -4.4453 2.00000 255 -4.4267 2.00000 256 -4.4168 2.00000 257 -4.3928 2.00000 258 -4.3806 2.00000 259 -4.3701 2.00000 260 -4.3419 2.00000 261 -4.3275 2.00000 262 -4.3177 2.00000 263 -4.2493 2.00000 264 -4.2415 2.00000 265 -4.2028 2.00000 266 -4.1676 2.00000 267 -4.1521 2.00000 268 -4.1234 2.00000 269 -4.0746 2.00000 270 -4.0668 2.00000 271 -4.0615 2.00000 272 -4.0267 2.00000 273 -4.0183 2.00000 274 -4.0028 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0.025382 3.00184 11.14501 4.29604 0.008689 0.001171 0.037837 9.12802 12.15022 4.77068 0.002154 -0.019468 -0.016918 8.86721 3.91619 4.98223 0.014642 0.031715 -0.002450 2.35156 13.03139 1.09765 0.004213 -0.053007 -0.008340 1.63083 2.84123 8.48846 0.098990 -0.049465 -0.072307 1.07035 7.48068 0.97217 0.002371 0.078901 0.046570 2.24997 8.24408 8.08258 -0.025481 -0.013841 -0.007446 6.07380 4.89459 1.43636 -0.069564 -0.074178 0.042624 5.95264 12.85873 9.52175 -0.047072 0.128005 -0.120642 8.68708 13.25960 7.88869 0.046419 -0.067857 -0.043607 8.63690 2.60791 8.01289 0.011098 -0.048207 0.031253 4.33299 10.57020 8.10386 0.064481 0.154691 0.040023 3.67194 5.35424 7.88655 -0.130721 -0.140023 -0.075586 -0.48231 5.56210 1.88328 0.189407 0.118069 0.020702 0.20909 10.51686 1.84742 0.128378 -0.109709 0.003879 4.44226 2.86087 1.96582 0.030171 0.025927 0.053456 4.78124 13.13784 2.05136 0.310806 -0.066904 -0.184316 2.02345 8.24782 5.66024 -0.001599 0.017896 -0.019550 8.27926 8.11865 6.64999 0.022077 0.056208 0.048231 2.97609 14.33089 6.43679 -0.004414 0.016035 -0.122203 2.63913 1.89237 6.50901 -0.068021 0.023254 -0.020464 6.66791 -0.03286 5.11445 0.015600 0.009176 -0.026110 0.60934 -0.00883 3.19295 -0.016461 0.086730 -0.003377 5.85840 6.09498 3.50587 0.043679 -0.001583 -0.011359 5.53753 9.58628 3.63388 -0.031022 -0.021659 0.005082 4.43288 11.92909 8.74979 -0.083662 -0.121125 -0.067802 4.70034 4.69276 8.67766 0.014548 0.002184 0.070056 9.02665 11.86262 8.30552 -0.029083 0.202598 -0.118668 9.41312 3.84286 8.44330 -0.032470 0.020861 0.064295 7.23512 13.53170 8.22069 -0.142347 -0.024773 0.161051 7.30094 2.56095 8.56844 -0.065067 -0.027077 0.045108 9.52321 14.26708 8.53696 -0.042421 -0.060373 -0.067172 9.53265 1.48248 8.43933 0.011890 0.018737 -0.046936 5.41213 9.69138 8.61004 0.061681 -0.074427 0.096335 3.49906 6.79294 8.33126 0.017535 0.058155 0.032320 2.99390 9.99395 8.47375 -0.106944 -0.077164 0.058569 2.32013 4.68794 8.10994 0.125258 0.080541 -0.039253 8.77683 13.38411 6.39025 0.065655 -0.052667 0.204325 8.58858 2.59882 6.50445 0.053204 -0.057888 -0.088279 4.42215 10.70477 6.63773 -0.023532 0.035412 -0.095864 3.98763 5.35218 6.43744 0.003008 0.010407 0.015089 0.48711 7.95879 8.95030 0.045259 -0.052865 0.055457 2.79978 7.83429 0.03875 0.178744 0.009122 0.155090 7.57298 10.90205 5.40330 0.010641 0.017882 0.040678 7.39932 5.09223 5.82029 0.008953 -0.038301 0.079738 2.40670 15.14799 9.34816 -0.055031 0.030813 0.108836 2.28727 1.63961 9.98934 -0.033549 0.088629 0.045767 7.02115 11.27240 10.09234 0.027752 -0.109533 0.104452 7.47473 5.87729 8.87295 -0.113122 -0.064290 -0.074105 0.77071 11.09155 6.06949 -0.015896 0.049613 0.066268 0.67077 5.20501 5.90152 0.039765 -0.099033 0.028633 3.23347 7.77117 2.67151 0.096194 -0.009639 -0.002714 4.09503 4.24909 1.44168 0.057675 0.006403 0.000195 4.03095 11.89838 1.54670 -0.110402 0.079840 0.003259 8.16991 4.62054 1.26209 0.071715 0.086718 0.141434 8.54891 10.35858 1.14647 0.051839 -0.067511 -0.019780 0.92958 5.46811 1.35645 -0.143861 -0.133926 0.146714 1.07068 11.57708 1.26347 -0.104120 -0.131538 0.030098 8.74391 6.99284 1.43659 -0.068847 -0.124421 0.036522 1.00250 9.21530 1.80634 0.007413 0.128936 -0.002171 3.79695 1.78413 1.22570 0.021820 -0.014781 -0.094306 3.92691 14.26287 1.48027 -0.124823 0.031542 0.051773 5.97996 2.84858 1.74655 -0.013288 0.025992 0.042134 6.17099 13.19772 1.57637 -0.290979 -0.071452 0.078914 9.12033 5.47755 3.36216 -0.036521 -0.023430 -0.291847 0.01903 10.77988 3.30484 0.069500 0.131940 0.045079 4.16255 2.77140 3.41773 0.090862 0.043464 -0.057749 4.69877 13.19012 3.52655 -0.087029 0.019948 0.137629 7.97355 0.77403 0.49495 -0.023362 0.019069 -0.009865 5.13123 -1.48237 10.09995 0.046051 -0.092427 -0.043353 0.89663 2.92336 4.19231 -0.019931 0.008867 0.045480 1.19256 13.32253 4.19886 -0.027021 -0.058126 0.017426 6.26190 6.59719 0.30505 0.007640 -0.052767 0.001310 5.71689 9.21630 0.37596 0.006436 0.128804 0.069595 1.45299 0.69837 -0.19638 -0.040814 0.067011 0.034472 0.99177 14.33963 0.54624 -0.044271 0.051354 0.029060 7.51795 2.74573 3.96844 -0.020166 -0.010870 0.004263 7.86225 13.33335 3.68787 0.042673 -0.037745 0.012791 5.17471 0.02612 7.93807 0.203733 0.066151 0.014069 -0.30456 7.90998 8.32727 -0.010409 0.045262 0.003392 0.22631 7.55754 9.79689 0.014964 -0.039195 -0.151425 3.28447 8.05963 0.89271 -0.099858 -0.100652 -0.213319 3.37703 7.23831 -0.46897 -0.051580 -0.013288 0.002954 6.85551 10.53269 4.81249 -0.036653 -0.002603 -0.023255 6.85685 5.53802 5.11618 -0.041311 0.038671 0.016904 7.79284 10.17486 6.03727 0.015087 0.027258 -0.004869 7.58157 5.73057 6.54854 -0.057932 -0.090743 0.048637 2.61522 14.97107 8.38650 0.023743 -0.044261 0.123665 2.29149 0.64640 9.72265 0.100024 0.155242 -0.029399 1.50841 14.74334 9.41771 -0.006216 -0.020399 -0.086128 1.72210 1.69257 10.78006 0.075460 -0.054852 -0.023410 7.87916 11.32287 9.58907 0.044973 -0.011069 -0.050583 8.08853 5.10888 8.88048 0.003706 0.048282 -0.004437 6.52122 10.50416 9.68453 -0.005076 -0.025560 -0.036887 6.58877 5.48737 9.04356 0.097454 0.034448 -0.050356 0.95915 10.12873 6.01031 -0.026569 -0.078571 -0.012573 0.36289 6.12937 5.98303 -0.010376 0.049874 0.027907 0.46852 11.27832 7.00213 0.018446 -0.027537 -0.011246 1.14618 5.00288 6.75251 0.017115 0.003010 -0.000480 2.64707 8.24859 3.29389 0.000186 0.056600 -0.063493 4.14175 8.08563 2.94766 -0.056254 -0.065733 -0.016120 7.27328 1.32649 0.89856 0.045020 0.060215 -0.038786 7.59980 -0.12408 0.49125 -0.011722 0.008291 -0.019270 5.26513 -0.82487 9.32926 -0.043472 0.046794 -0.028997 4.15513 -1.47453 10.21827 -0.102123 0.046917 -0.098589 1.51395 2.62360 4.91465 0.017892 -0.018648 0.014557 1.74788 13.58978 4.98959 0.019709 -0.000736 -0.015567 0.72640 2.09192 3.67682 -0.028261 -0.024446 -0.015642 0.93853 14.21678 3.80298 -0.032120 -0.022763 -0.012095 5.85445 7.50961 0.41523 -0.027258 -0.003771 -0.004750 5.09602 9.83039 0.82238 0.060545 -0.020001 0.017395 7.21512 6.80504 0.47876 0.011094 0.012048 -0.047960 6.59207 9.57292 0.64502 -0.025394 -0.008841 -0.046559 0.59310 1.10935 0.03034 -0.024284 0.002663 0.055090 0.33337 14.48393 1.25918 0.036150 0.073825 -0.107002 2.15129 1.17539 0.30978 -0.027953 -0.062114 0.005716 1.22478 15.30313 0.24568 0.126958 -0.009243 0.023984 7.40216 1.81818 4.30536 0.007617 0.036951 -0.017726 7.66683 14.25054 3.98727 -0.001986 0.083301 0.027152 6.98062 2.78800 3.12722 0.050768 0.020730 0.075417 7.29555 13.18685 2.87853 -0.052901 -0.015097 -0.064023 5.93872 -0.04721 7.31776 -0.075445 0.021590 0.075126 4.41427 -0.29119 7.39821 -0.039693 -0.045237 -0.041861 ----------------------------------------------------------------------------------- total drift: 0.137029 -0.033020 -0.110857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5522762638 eV energy without entropy= -678.5522762638 energy(sigma->0) = -678.55227626 d Force = 0.5926912E-02[ 0.296E-02, 0.890E-02] d Energy = 0.6183929E-02-0.257E-03 d Force =-0.1329976E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1329976E+02-0.196E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2585241E-02 (-0.1184388E+00) number of electron 559.9999979 magnetization augmentation part 34.7543085 magnetization free energy = -0.669212455148E+03 energy without entropy= -0.669212455148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2485831E-02 (-0.2793604E-02) number of electron 559.9999979 magnetization augmentation part 34.7548235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.669214940979E+03 energy without entropy= -0.669214940979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1220452E-03 (-0.6600837E-04) number of electron 559.9999979 magnetization augmentation part 34.7549124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 1.0696 1.6251 free energy = -0.669214818934E+03 energy without entropy= -0.669214818934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6515169E-05 (-0.3945627E-04) number of electron 559.9999979 magnetization augmentation part 34.7549124 magnetization free energy = -0.669214812419E+03 energy without entropy= -0.669214812419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0045 2 -38.8165 3 -38.4623 4 -38.3844 5 -38.2360 6 -38.5483 7 -38.6761 8 -38.8845 9 -42.6494 10 -42.7643 11 -43.6321 12 -43.1137 13 -44.5399 14 -43.5078 15 -43.5411 16 -43.2200 17 -98.2556 18 -97.8780 19 -98.1835 20 -98.0676 21 -99.3414 22 -98.7415 23 -97.9782 24 -98.0317 25 -97.6992 26 -96.9841 27 -96.7419 28 -97.1087 29 -96.6485 30 -96.5297 31 -97.3638 32 -96.7574 33 -77.9950 34 -77.3487 35 -77.7925 36 -77.6476 37 -78.1156 38 -77.2856 39 -77.5674 40 -77.4686 41 -77.5462 42 -78.0117 43 -78.0095 44 -77.9374 45 -77.9317 46 -77.6911 47 -77.5697 48 -77.4836 49 -79.4724 50 -80.2796 51 -78.7599 52 -78.7826 53 -78.5066 54 -78.8644 55 -78.7562 56 -77.1237 57 -78.7426 58 -78.9401 59 -79.2221 60 -77.6893 61 -77.7808 62 -79.0023 63 -77.9007 64 -78.8627 65 -78.4862 66 -79.0261 67 -78.5085 68 -77.4795 69 -77.7518 70 -77.8799 71 -77.5468 72 -78.8718 73 -78.3204 74 -77.4592 75 -77.5950 76 -77.5135 77 -78.8261 78 -78.7140 79 -78.6823 80 -79.1063 81 -78.5590 82 -78.0952 83 -78.5307 84 -78.3994 85 -78.5730 86 -78.2812 87 -42.1759 88 -43.3539 89 -43.2963 90 -44.1185 91 -42.0093 92 -42.1469 93 -42.2362 94 -42.2657 95 -41.7248 96 -41.4574 97 -41.9042 98 -42.9962 99 -42.0262 100 -40.8404 101 -41.8627 102 -40.8681 103 -42.4352 104 -42.7285 105 -41.9108 106 -42.1135 107 -43.0620 108 -42.3478 109 -41.3000 110 -41.6168 111 -41.5249 112 -42.4134 113 -42.0626 114 -41.9562 115 -41.9968 116 -41.7367 117 -42.1913 118 -42.2235 119 -42.6817 120 -42.1466 121 -41.7331 122 -42.3730 123 -41.5063 124 -40.9079 125 -41.7654 126 -42.1148 127 -41.5983 128 -41.6063 129 -41.8553 130 -41.8821 E-fermi : -3.5347 XC(G=0): -4.1803 alpha+bet : -3.3226 Fermi energy: -3.5347123818 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7523 2.00000 2 -31.6157 2.00000 3 -31.5460 2.00000 4 -31.3977 2.00000 5 -31.2636 2.00000 6 -31.2054 2.00000 7 -31.1036 2.00000 8 -30.9781 2.00000 9 -27.6776 2.00000 10 -27.0811 2.00000 11 -26.5937 2.00000 12 -26.5563 2.00000 13 -26.4160 2.00000 14 -26.4045 2.00000 15 -26.3695 2.00000 16 -26.3065 2.00000 17 -24.9003 2.00000 18 -23.9835 2.00000 19 -23.8560 2.00000 20 -23.8185 2.00000 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0.009959 0.009879 -0.047974 6.59261 9.57136 0.64524 -0.066329 -0.024998 -0.059337 0.59326 1.11056 0.03009 -0.015049 -0.006910 0.051021 0.33153 14.48277 1.25785 0.043319 0.073632 -0.114347 2.15197 1.17488 0.31020 -0.068385 -0.091044 -0.026998 1.22381 15.30288 0.24531 0.128058 -0.002795 0.023723 7.40225 1.81846 4.30457 0.007617 0.037300 -0.017917 7.66695 14.25063 3.98789 -0.004219 0.089949 0.027923 6.98015 2.78904 3.12704 0.055911 0.020089 0.082599 7.29558 13.18678 2.87909 -0.053885 -0.013255 -0.062325 5.94021 -0.04685 7.31921 -0.093132 0.023973 0.087936 4.41585 -0.29019 7.39851 -0.060644 -0.053028 -0.054149 ----------------------------------------------------------------------------------- total drift: 0.158021 -0.022459 -0.125371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5529034678 eV energy without entropy= -678.5529034678 energy(sigma->0) = -678.55290347 d Force = 0.4098121E-03[-0.654E-03, 0.147E-02] d Energy = 0.6272040E-03-0.217E-03 d Force =-0.6597700E+01[-0.659E+01,-0.661E+01] d Ewald =-0.6597700E+01-0.330E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1671441E-01 (-0.2233955E+01) number of electron 559.9999952 magnetization augmentation part 34.7597370 magnetization free energy = -0.669198104521E+03 energy without entropy= -0.669198104521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4687240E-01 (-0.5224992E-01) number of electron 559.9999952 magnetization augmentation part 34.7607616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.669244976926E+03 energy without entropy= -0.669244976926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2502133E-02 (-0.1200922E-02) number of electron 559.9999952 magnetization augmentation part 34.7595380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 1.0400 1.7378 free energy = -0.669242474793E+03 energy without entropy= -0.669242474793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5507341E-03 (-0.9860840E-03) number of electron 559.9999952 magnetization augmentation part 34.7594526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 2.0165 0.9338 0.9338 free energy = -0.669241924059E+03 energy without entropy= -0.669241924059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1059878E-03 (-0.1725843E-03) number of electron 559.9999952 magnetization augmentation part 34.7593572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.4056 1.0205 1.0205 0.8647 free energy = -0.669241818071E+03 energy without entropy= -0.669241818071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4808397E-04 (-0.5867972E-04) number of electron 559.9999952 magnetization augmentation part 34.7593572 magnetization free energy = -0.669241866155E+03 energy without entropy= -0.669241866155E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9993 2 -38.8156 3 -38.4632 4 -38.3839 5 -38.2353 6 -38.5457 7 -38.6744 8 -38.8690 9 -42.6419 10 -42.7647 11 -43.6263 12 -43.1317 13 -44.5670 14 -43.4957 15 -43.5250 16 -43.2243 17 -98.2522 18 -97.9009 19 -98.1829 20 -98.0626 21 -99.3119 22 -98.7342 23 -97.9739 24 -98.0314 25 -97.6891 26 -96.9773 27 -96.7524 28 -97.1136 29 -96.6462 30 -96.5219 31 -97.3715 32 -96.7546 33 -78.0200 34 -77.3263 35 -77.8065 36 -77.6793 37 -78.1042 38 -77.3015 39 -77.5624 40 -77.4986 41 -77.5420 42 -78.0121 43 -77.9800 44 -77.9428 45 -77.9312 46 -77.6930 47 -77.5728 48 -77.4836 49 -79.4665 50 -80.3018 51 -78.7509 52 -78.7798 53 -78.5225 54 -78.8842 55 -78.7474 56 -77.1404 57 -78.7409 58 -78.9498 59 -79.2295 60 -77.6928 61 -77.7609 62 -78.9652 63 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-1.12426 Kinetic 10184.50097 10244.61343 10264.03438 -13.80046 -46.52036 -29.30343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69430 -10.04654 -8.01958 0.18552 0.11192 0.44881 ------------------------------------------------------------------------------------- Total -2.80082 -4.44713 -4.90193 -3.40710 -0.66098 -0.51922 in kB -1.26557 -2.00947 -2.21498 -1.53952 -0.29867 -0.23462 external pressure = -1.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29830 8.33291 3.70955 -0.052419 -0.007821 -0.028224 5.25396 7.88475 6.32108 -0.005864 0.036380 0.032857 5.81062 13.04536 5.91791 -0.012069 0.038017 -0.016359 5.60777 2.89422 6.42358 0.007901 0.031502 0.014543 0.10797 -0.06709 6.26517 0.003137 -0.010919 -0.030889 3.73305 -0.00062 3.71452 0.049105 0.001097 -0.024622 2.77212 5.13061 3.90045 -0.016819 -0.033656 0.024480 3.00674 11.14867 4.30884 0.005117 0.008915 0.037632 9.12865 12.15117 4.77246 0.003337 -0.034603 -0.012917 8.86770 3.91437 4.98407 0.013376 0.063606 -0.024890 2.34467 13.02686 1.10286 0.006521 -0.050586 -0.004369 1.62913 2.83813 8.48976 0.131454 -0.034066 -0.079232 1.08267 7.47777 0.98110 0.005304 0.112289 0.066596 2.24789 8.24366 8.08003 -0.000837 0.006388 -0.001121 6.07289 4.90468 1.43784 -0.034581 -0.097738 0.039449 5.94933 12.85544 9.52599 -0.031611 0.167986 -0.131596 8.68564 13.26014 7.89200 0.024572 0.031941 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-0.012765 0.015748 ----------------------------------------------------------------------------------- total drift: 0.113255 0.037153 0.024600 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5833094306 eV energy without entropy= -678.5833094306 energy(sigma->0) = -678.58330943 d Force = 0.2854121E-01[ 0.178E-01, 0.393E-01] d Energy = 0.3040596E-01-0.186E-02 d Force =-0.3765284E+02[-0.375E+02,-0.378E+02] d Ewald =-0.3765303E+02 0.191E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030406 1 .order -0.028541 -0.039289 -0.017793 (g-gl).g = 0.131E+00 g.g = 0.121E+00 gl.gl = 0.146E+00 g(Force) = 0.121E+00 g(Stress)= 0.000E+00 ortho =-0.868E-02 gamma = 0.89825 trial = 0.34778 opt step = 0.51091 (harmonic = 0.63564) maximal distance =0.02349363 next E = -678.587675 (d E = -0.03477) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4555255E-02 (-0.4924764E+00) number of electron 559.9999952 magnetization augmentation part 34.7610689 magnetization free energy = -0.669237262816E+03 energy without entropy= -0.669237262816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1036161E-01 (-0.1149155E-01) number of electron 559.9999952 magnetization augmentation part 34.7608963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 0.9314 free energy = -0.669247624422E+03 energy without entropy= -0.669247624422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5084832E-03 (-0.2607519E-03) number of electron 559.9999952 magnetization augmentation part 34.7610614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 1.0402 1.7512 free energy = -0.669247115939E+03 energy without entropy= -0.669247115939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9850222E-04 (-0.2082000E-03) number of electron 559.9999952 magnetization augmentation part 34.7613146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.0448 0.9335 0.9335 free energy = -0.669247017437E+03 energy without entropy= -0.669247017437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9156349E-05 (-0.3689865E-04) number of electron 559.9999952 magnetization augmentation part 34.7613146 magnetization free energy = -0.669247008281E+03 energy without entropy= -0.669247008281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9964 2 -38.8141 3 -38.4634 4 -38.3843 5 -38.2359 6 -38.5444 7 -38.6736 8 -38.8613 9 -42.6388 10 -42.7651 11 -43.6243 12 -43.1416 13 -44.5801 14 -43.4884 15 -43.5170 16 -43.2253 17 -98.2510 18 -97.9123 19 -98.1810 20 -98.0602 21 -99.2993 22 -98.7325 23 -97.9720 24 -98.0325 25 -97.6835 26 -96.9736 27 -96.7578 28 -97.1169 29 -96.6459 30 -96.5188 31 -97.3749 32 -96.7533 33 -78.0345 34 -77.3159 35 -77.8135 36 -77.6976 37 -78.0955 38 -77.3101 39 -77.5590 40 -77.5130 41 -77.5353 42 -78.0105 43 -77.9675 44 -77.9467 45 -77.9356 46 -77.6935 47 -77.5714 48 -77.4848 49 -79.4629 50 -80.3159 51 -78.7450 52 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-711.48740 n-local -666.57922 -679.47512 -679.84503 5.51404 -1.36949 0.68201 augment 154.95567 158.64137 162.10289 -0.29771 -2.48287 -1.14935 Kinetic 10184.88819 10244.37006 10264.75137 -13.74854 -46.42636 -29.59760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69907 -10.04810 -8.01976 0.18317 0.10955 0.45188 ------------------------------------------------------------------------------------- Total -2.74165 -4.22293 -4.66656 -3.48926 -0.81555 -0.69295 in kB -1.23884 -1.90817 -2.10862 -1.57665 -0.36851 -0.31311 external pressure = -1.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 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0.113E+03 0.543E+01 -.739E+02 -.426E-13 0.995E-13 0.149E-11 -.112E+03 -.538E+01 0.739E+02 -.455E-02 0.392E-01 0.714E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29610 8.33265 3.70923 -0.049181 -0.004989 -0.026066 5.25350 7.88323 6.31950 -0.004308 0.039417 0.034768 5.81035 13.04597 5.91997 -0.011571 0.038736 -0.018066 5.60783 2.89208 6.42323 0.004754 0.036466 0.012887 0.10623 -0.06786 6.26536 0.003095 -0.010111 -0.038759 3.73362 0.00064 3.71260 0.046294 0.003266 -0.025654 2.77070 5.13151 3.90250 -0.015374 -0.039289 0.017751 3.00860 11.15006 4.31374 0.003870 0.008973 0.041648 9.12889 12.15150 4.77310 0.001899 -0.042085 -0.009933 8.86791 3.91374 4.98475 0.010460 0.072974 -0.034019 2.34207 13.02505 1.10482 0.003079 -0.053069 -0.001749 1.62866 2.83689 8.49013 0.137321 -0.025595 -0.084420 1.08734 7.47681 0.98455 0.004804 0.119559 0.076287 2.24708 8.24349 8.07906 0.010819 0.013767 0.001088 6.07244 4.90837 1.43847 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2.88096 0.044521 0.012104 0.082365 5.94698 -0.04405 7.33023 0.067201 0.011614 -0.025424 4.42392 -0.28543 7.39901 0.064648 0.004957 0.046921 ----------------------------------------------------------------------------------- total drift: 0.203185 0.090708 0.114470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5899888348 eV energy without entropy= -678.5899888348 energy(sigma->0) = -678.58998883 d Force = 0.6479730E-02[ 0.461E-02, 0.835E-02] d Energy = 0.6679404E-02-0.200E-03 d Force =-0.1753835E+02[-0.175E+02,-0.176E+02] d Ewald =-0.1753836E+02 0.140E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4251293E-01 (-0.1962678E+01) number of electron 559.9999953 magnetization augmentation part 34.7645971 magnetization free energy = -0.669204504509E+03 energy without entropy= -0.669204504509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4128448E-01 (-0.4600074E-01) number of electron 559.9999953 magnetization augmentation part 34.7656183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.669245788990E+03 energy without entropy= -0.669245788990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2182227E-02 (-0.1054377E-02) number of electron 559.9999953 magnetization augmentation part 34.7645872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 1.0366 1.7367 free energy = -0.669243606764E+03 energy without entropy= -0.669243606764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4774935E-03 (-0.8768325E-03) number of electron 559.9999953 magnetization augmentation part 34.7644675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 2.0170 0.9284 0.9284 free energy = -0.669243129270E+03 energy without entropy= -0.669243129270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9804670E-04 (-0.1528716E-03) number of electron 559.9999953 magnetization augmentation part 34.7644585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.4113 1.0167 1.0167 0.8660 free energy = -0.669243031224E+03 energy without entropy= -0.669243031224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4509598E-04 (-0.5316446E-04) number of electron 559.9999953 magnetization augmentation part 34.7644585 magnetization free energy = -0.669243076319E+03 energy without entropy= -0.669243076319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9912 2 -38.8114 3 -38.4638 4 -38.3843 5 -38.2365 6 -38.5417 7 -38.6725 8 -38.8457 9 -42.6326 10 -42.7654 11 -43.6200 12 -43.1607 13 -44.6082 14 -43.4736 15 -43.5005 16 -43.2279 17 -98.2487 18 -97.9343 19 -98.1779 20 -98.0548 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101578.84628100679.75499************ 534.19406 64.61981 443.63065 Hartree110751.01172110073.62178************ 341.63093 -3.83858 300.67768 E(xc) -2506.02324 -2506.58473 -2506.04888 0.25591 0.89909 1.62920 Local ************************206482.44187 -871.30518 -12.81678 -716.64708 n-local -666.44683 -679.38891 -679.94614 5.47818 -1.44580 0.60280 augment 155.02078 158.60479 162.16623 -0.30649 -2.47128 -1.20120 Kinetic 10185.61528 10243.76366 10266.11670 -13.61462 -46.23359 -30.21697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70888 -10.05145 -8.02121 0.17851 0.10476 0.45757 ------------------------------------------------------------------------------------- Total -2.63702 -3.86532 -4.24361 -3.48869 -1.18236 -1.06736 in kB -1.19156 -1.74658 -1.91751 -1.57640 -0.53426 -0.48230 external pressure = -1.62 kB Pullay stress = 0.00 kB VOLUME and 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0.59427 1.12239 0.02971 0.023579 -0.057862 0.035587 0.31498 14.47416 1.23988 -0.081903 0.117533 0.022596 2.15600 1.16613 0.31331 -0.252394 -0.194765 -0.182414 1.21931 15.30031 0.24253 0.113990 0.059204 0.022561 7.40345 1.82274 4.29595 0.000901 -0.037924 0.006082 7.66799 14.25514 3.99514 0.014266 -0.055253 -0.028602 6.97770 2.80015 3.12853 0.025872 0.024156 0.009634 7.29369 13.18554 2.88216 0.107824 0.028899 0.174831 5.95130 -0.04227 7.33727 0.172146 0.003223 -0.096140 4.42908 -0.28239 7.39933 0.145484 0.042806 0.113313 ----------------------------------------------------------------------------------- total drift: 0.063744 0.081665 0.053206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5890695624 eV energy without entropy= -678.5890695624 energy(sigma->0) = -678.58906956 d Force =-0.1463235E-02[-0.122E-01, 0.923E-02] d Energy =-0.9192724E-03-0.544E-03 d Force =-0.3483977E+02[-0.347E+02,-0.350E+02] d Ewald =-0.3483985E+02 0.812E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7570040E-02 (-0.6330822E+00) number of electron 559.9999954 magnetization augmentation part 34.7633187 magnetization free energy = -0.669235461184E+03 energy without entropy= -0.669235461184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1320220E-01 (-0.1479364E-01) number of electron 559.9999954 magnetization augmentation part 34.7650614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 0.9016 free energy = -0.669248663387E+03 energy without entropy= -0.669248663387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7278522E-03 (-0.3333787E-03) number of electron 559.9999954 magnetization augmentation part 34.7632905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 1.0675 1.6643 free energy = -0.669247935535E+03 energy without entropy= -0.669247935535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1500686E-03 (-0.2845987E-03) number of electron 559.9999954 magnetization augmentation part 34.7623311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.0193 0.9491 0.9491 free energy = -0.669247785466E+03 energy without entropy= -0.669247785466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2678784E-04 (-0.4874553E-04) number of electron 559.9999954 magnetization augmentation part 34.7623311 magnetization free energy = -0.669247758678E+03 energy without entropy= -0.669247758678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9920 2 -38.8110 3 -38.4636 4 -38.3858 5 -38.2383 6 -38.5437 7 -38.6718 8 -38.8527 9 -42.6364 10 -42.7658 11 -43.6239 12 -43.1546 13 -44.5931 14 -43.4788 15 -43.5069 16 -43.2246 17 -98.2513 18 -97.9241 19 -98.1776 20 -98.0600 21 -99.2886 22 -98.7329 23 -97.9688 24 -98.0358 25 -97.6776 26 -96.9690 27 -96.7626 28 -97.1212 29 -96.6470 30 -96.5165 31 -97.3766 32 -96.7520 33 -78.0412 34 -77.3089 35 -77.8184 36 -77.7138 37 -78.0923 38 -77.3206 39 -77.5582 40 -77.5291 41 -77.5306 42 -78.0104 43 -77.9532 44 -77.9499 45 -77.9350 46 -77.6983 47 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0.009627 -0.023629 -0.016282 6.97824 2.79769 3.12820 0.032344 0.023372 0.025242 7.29411 13.18581 2.88148 0.071505 0.019063 0.122726 5.94884 -0.04328 7.33327 0.111298 0.008134 -0.054466 4.42615 -0.28412 7.39915 0.100331 0.021452 0.076176 ----------------------------------------------------------------------------------- total drift: 0.156211 0.098557 0.069379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5920491263 eV energy without entropy= -678.5920491263 energy(sigma->0) = -678.59204913 d Force = 0.3328185E-02[-0.252E-03, 0.691E-02] d Energy = 0.2979564E-02 0.349E-03 d Force = 0.1976549E+02[ 0.198E+02, 0.197E+02] d Ewald = 0.1976551E+02-0.140E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1248685E-01 (-0.2193296E+01) number of electron 559.9999950 magnetization augmentation part 34.7709342 magnetization free energy = -0.669235298613E+03 energy without entropy= -0.669235298613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4568445E-01 (-0.5106984E-01) number of electron 559.9999950 magnetization augmentation part 34.7738218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 free energy = -0.669280983066E+03 energy without entropy= -0.669280983066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2385485E-02 (-0.1162052E-02) number of electron 559.9999950 magnetization augmentation part 34.7712756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.0706 1.4867 free energy = -0.669278597580E+03 energy without entropy= -0.669278597580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7920751E-03 (-0.8758543E-03) number of electron 559.9999950 magnetization augmentation part 34.7701221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 1.8774 0.9331 0.9331 free energy = -0.669277805505E+03 energy without entropy= -0.669277805505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7976137E-04 (-0.1507714E-03) number of electron 559.9999950 magnetization augmentation part 34.7702867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.3932 1.0043 1.0043 0.8586 free energy = -0.669277725744E+03 energy without entropy= -0.669277725744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4031795E-04 (-0.4680402E-04) number of electron 559.9999950 magnetization augmentation part 34.7702867 magnetization free energy = -0.669277766062E+03 energy without entropy= -0.669277766062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9922 2 -38.8053 3 -38.4688 4 -38.3939 5 -38.2434 6 -38.5418 7 -38.6666 8 -38.8466 9 -42.6460 10 -42.7698 11 -43.6219 12 -43.1637 13 -44.6043 14 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6.59350 9.55133 0.64385 -0.034820 0.027909 -0.030344 0.59465 1.12379 0.03018 0.013072 -0.042627 0.048460 0.31136 14.47416 1.23669 -0.044569 0.106681 -0.012466 2.15377 1.16224 0.31180 -0.054682 -0.042010 -0.027136 1.22015 15.30052 0.24236 0.106888 0.026167 0.030557 7.40368 1.82319 4.29447 0.003449 -0.027762 0.003264 7.66830 14.25559 3.99617 0.004875 -0.053771 -0.041745 6.97772 2.80239 3.12913 0.010793 0.027960 -0.012145 7.29435 13.18559 2.88439 0.015380 0.018672 0.054995 5.95474 -0.04137 7.33963 0.106320 0.009850 -0.043273 4.43275 -0.28075 7.40052 0.079671 0.016386 0.069279 ----------------------------------------------------------------------------------- total drift: 0.056995 0.104058 -0.009611 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6273824479 eV energy without entropy= -678.6273824479 energy(sigma->0) = -678.62738245 d Force = 0.3479689E-01[ 0.250E-01, 0.446E-01] d Energy = 0.3533332E-01-0.536E-03 d Force =-0.3971644E+02[-0.395E+02,-0.399E+02] d Ewald =-0.3971650E+02 0.622E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035333 1 .order -0.034797 -0.044560 -0.025034 (g-gl).g = 0.139E+00 g.g = 0.154E+00 gl.gl = 0.121E+00 g(Force) = 0.154E+00 g(Stress)= 0.000E+00 ortho = 0.136E-02 gamma = 1.15177 trial = 0.28634 opt step = 0.56353 (harmonic = 0.65345) maximal distance =0.03288765 next E = -678.639986 (d E = -0.04794) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2801428E-01 (-0.2056203E+01) number of electron 559.9999935 magnetization augmentation part 34.7774426 magnetization free energy = -0.669249711469E+03 energy without entropy= -0.669249711469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4315221E-01 (-0.4803382E-01) number of electron 559.9999935 magnetization augmentation part 34.7803921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 0.8982 free energy = -0.669292863678E+03 energy without entropy= -0.669292863678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2175340E-02 (-0.1080706E-02) number of electron 559.9999935 magnetization augmentation part 34.7780075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 1.0550 1.5291 free energy = -0.669290688338E+03 energy without entropy= -0.669290688338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6564422E-03 (-0.8261708E-03) number of electron 559.9999935 magnetization augmentation part 34.7769059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 1.8890 0.9353 0.9353 free energy = -0.669290031895E+03 energy without entropy= -0.669290031895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5881195E-04 (-0.1438435E-03) number of electron 559.9999935 magnetization augmentation part 34.7770801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 2.4102 1.0091 1.0091 0.8595 free energy = -0.669289973083E+03 energy without entropy= -0.669289973083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5763007E-04 (-0.4575615E-04) number of electron 559.9999935 magnetization augmentation part 34.7770801 magnetization free energy = -0.669290030714E+03 energy without entropy= -0.669290030714E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9909 2 -38.7975 3 -38.4741 4 -38.4036 5 -38.2506 6 -38.5402 7 -38.6598 8 -38.8394 9 -42.6564 10 -42.7737 11 -43.6212 12 -43.1763 13 -44.6152 14 -43.4249 15 -43.4649 16 -43.2136 17 -98.2471 18 -97.9418 19 -98.1800 20 -98.0655 21 -99.2525 22 -98.7550 23 -97.9606 24 -98.0280 25 -97.6465 26 -96.9543 27 -96.7580 28 -97.1440 29 -96.6593 30 -96.5074 31 -97.3784 32 -96.7462 33 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282 1.0135 0.00000 283 1.3575 0.00000 284 1.5360 0.00000 285 1.7049 0.00000 286 1.8040 0.00000 287 1.8752 0.00000 288 1.9466 0.00000 289 2.3107 0.00000 290 2.4731 0.00000 291 2.5827 0.00000 292 2.7120 0.00000 293 2.7761 0.00000 294 2.8119 0.00000 295 2.9070 0.00000 296 2.9736 0.00000 297 3.0126 0.00000 298 3.0676 0.00000 299 3.0908 0.00000 300 3.1636 0.00000 301 3.2057 0.00000 302 3.2510 0.00000 303 3.3223 0.00000 304 3.3511 0.00000 305 3.4007 0.00000 306 3.4252 0.00000 307 3.4489 0.00000 308 3.4835 0.00000 309 3.5042 0.00000 310 3.5119 0.00000 311 3.6185 0.00000 312 3.6437 0.00000 313 3.6679 0.00000 314 3.6807 0.00000 315 3.7356 0.00000 316 3.7612 0.00000 317 3.7772 0.00000 318 3.8071 0.00000 319 3.9076 0.00000 320 3.9119 0.00000 321 3.9205 0.00000 322 3.9877 0.00000 323 4.0223 0.00000 324 4.0367 0.00000 325 4.0598 0.00000 326 4.0926 0.00000 327 4.1133 0.00000 328 4.1766 0.00000 329 4.2017 0.00000 330 4.2334 0.00000 331 4.2406 0.00000 332 4.2702 0.00000 333 4.2998 0.00000 334 4.3211 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7.01265 -0.010006 -0.008683 0.090488 1.14807 4.99898 6.76094 -0.004256 -0.007820 -0.046242 2.64922 8.27178 3.24162 0.004991 0.062937 -0.049859 4.14177 8.04076 2.94808 0.081619 -0.034947 0.014879 7.29678 1.37148 0.87780 0.024608 0.016335 -0.027370 7.60149 -0.09207 0.48068 -0.043888 0.022318 -0.005896 5.24942 -0.82719 9.34747 -0.124026 -0.087640 0.093804 4.07724 -1.51028 10.13827 0.089183 0.089445 -0.105384 1.51626 2.62382 4.92395 0.002592 -0.019471 -0.006252 1.75251 13.59721 4.99507 -0.001271 -0.012925 -0.013952 0.73422 2.09111 3.68162 -0.025742 0.024466 0.011040 0.92970 14.21850 3.81436 -0.012824 -0.070406 -0.006398 5.84939 7.52066 0.41528 0.031736 -0.046013 -0.027623 5.09331 9.79181 0.83102 -0.025351 0.149770 0.135982 7.22069 6.82940 0.46662 -0.018682 -0.045584 -0.033144 6.59232 9.54439 0.64265 0.094699 0.098385 0.021401 0.59523 1.12768 0.03055 0.012786 -0.039809 0.057413 0.30431 14.47233 1.22974 -0.032659 0.104915 -0.020920 2.15248 1.15659 0.31101 0.105577 0.086213 0.095174 1.22000 15.30016 0.24159 0.096796 0.006245 0.037996 7.40417 1.82454 4.29119 0.004609 -0.034320 0.005691 7.66882 14.25700 3.99872 -0.000313 -0.083347 -0.067251 6.97722 2.80694 3.13004 -0.009897 0.031990 -0.049260 7.29458 13.18537 2.88720 -0.041501 0.017043 -0.013244 5.96046 -0.03951 7.34579 0.100760 0.011151 -0.032041 4.43914 -0.27748 7.40186 0.058825 0.010457 0.061666 ----------------------------------------------------------------------------------- total drift: 0.010269 0.181830 0.008305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6446841564 eV energy without entropy= -678.6446841564 energy(sigma->0) = -678.64468416 d Force = 0.1559813E-01[ 0.696E-02, 0.242E-01] d Energy = 0.1730171E-01-0.170E-02 d Force =-0.3803166E+02[-0.378E+02,-0.382E+02] d Ewald =-0.3803165E+02-0.948E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6602220E-02 (-0.3346562E+00) number of electron 559.9999932 magnetization augmentation part 34.7795601 magnetization free energy = -0.669283370863E+03 energy without entropy= -0.669283370863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7017364E-02 (-0.7787632E-02) number of electron 559.9999932 magnetization augmentation part 34.7802046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 0.9066 free energy = -0.669290388227E+03 energy without entropy= -0.669290388227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3332165E-03 (-0.1734879E-03) number of electron 559.9999931 magnetization augmentation part 34.7798665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 1.0424 1.5732 free energy = -0.669290055011E+03 energy without entropy= -0.669290055011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7487814E-04 (-0.1325416E-03) number of electron 559.9999931 magnetization augmentation part 34.7797246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 1.9128 0.9355 0.9355 free energy = -0.669289980133E+03 energy without entropy= -0.669289980133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3452951E-05 (-0.2360570E-04) number of electron 559.9999931 magnetization augmentation part 34.7797246 magnetization free energy = -0.669289983586E+03 energy without entropy= -0.669289983586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9901 2 -38.7939 3 -38.4765 4 -38.4085 5 -38.2544 6 -38.5399 7 -38.6567 8 -38.8366 9 -42.6610 10 -42.7753 11 -43.6217 12 -43.1828 13 -44.6191 14 -43.4130 15 -43.4558 16 -43.2103 17 -98.2470 18 -97.9472 19 -98.1787 20 -98.0673 21 -99.2450 22 -98.7607 23 -97.9590 24 -98.0277 25 -97.6396 26 -96.9510 27 -96.7582 28 -97.1500 29 -96.6627 30 -96.5063 31 -97.3783 32 -96.7450 33 -78.0397 34 -77.3453 35 -77.7941 36 -77.6725 37 -78.0638 38 -77.3780 39 -77.5728 40 -77.5453 41 -77.5447 42 -77.9072 43 -77.9462 44 -78.0536 45 -77.9787 46 -77.7562 47 -77.5498 48 -77.4713 49 -79.4252 50 -80.3553 51 -78.7329 52 -78.7656 53 -78.6326 54 -78.9485 55 -78.6829 56 -77.2194 57 -78.7307 58 -78.9675 59 -79.2501 60 -77.6788 61 -77.8126 62 -78.8436 63 -77.9181 64 -78.8458 65 -78.5033 66 -78.9951 67 -78.5660 68 -77.4764 69 -77.6769 70 -77.8396 71 -77.5996 72 -78.7908 73 -78.3366 74 -77.4375 75 -77.5692 76 -77.5312 77 -78.7837 78 -78.6897 79 -78.6865 80 -79.1202 81 -78.6490 82 -78.0856 83 -78.5459 84 -78.3889 85 -78.6183 86 -78.3304 87 -42.0962 88 -43.3022 89 -43.5625 90 -44.2028 91 -41.9765 92 -42.1089 93 -42.1769 94 -42.2344 95 -41.8542 96 -41.5652 97 -42.0302 98 -43.1069 99 -41.9481 100 -40.9766 101 -41.7674 102 -40.9957 103 -42.3431 104 -42.6934 105 -41.9583 106 -42.1452 107 -43.0794 108 -42.4563 109 -41.3143 110 -41.6534 111 -41.4926 112 -42.2739 113 -42.0427 114 -41.9517 115 -41.9510 116 -41.7214 117 -42.1749 118 -42.4024 119 -42.7090 120 -42.2965 121 -41.7099 122 -42.4359 123 -41.6089 124 -40.9166 125 -41.7943 126 -42.0886 127 -41.6088 128 -41.7032 129 -41.9719 130 -41.8896 E-fermi : -3.5374 XC(G=0): -4.1774 alpha+bet : -3.3226 Fermi energy: -3.5374453921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7382 2.00000 2 -31.5702 2.00000 3 -31.5233 2.00000 4 -31.3790 2.00000 5 -31.2550 2.00000 6 -31.2193 2.00000 7 -31.1279 2.00000 8 -30.9975 2.00000 9 -27.7555 2.00000 10 -27.1377 2.00000 11 -26.6524 2.00000 12 -26.5171 2.00000 13 -26.4351 2.00000 14 -26.4033 2.00000 15 -26.4008 2.00000 16 -26.3101 2.00000 17 -25.0416 2.00000 18 -23.9374 2.00000 19 -23.8856 2.00000 20 -23.8788 2.00000 21 -23.7505 2.00000 22 -23.6959 2.00000 23 -23.6528 2.00000 24 -23.5167 2.00000 25 -23.4750 2.00000 26 -23.4543 2.00000 27 -23.3671 2.00000 28 -23.3287 2.00000 29 -23.3088 2.00000 30 -23.3066 2.00000 31 -23.2799 2.00000 32 -23.2589 2.00000 33 -23.2509 2.00000 34 -23.1651 2.00000 35 -23.1623 2.00000 36 -23.0952 2.00000 37 -23.0535 2.00000 38 -23.0023 2.00000 39 -22.8724 2.00000 40 -22.8630 2.00000 41 -22.8272 2.00000 42 -22.5833 2.00000 43 -22.4976 2.00000 44 -22.4814 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143 -9.3066 2.00000 144 -9.2536 2.00000 145 -9.2206 2.00000 146 -9.2069 2.00000 147 -9.1666 2.00000 148 -9.1202 2.00000 149 -9.1107 2.00000 150 -9.0082 2.00000 151 -8.9536 2.00000 152 -8.9472 2.00000 153 -8.8591 2.00000 154 -8.8211 2.00000 155 -8.7053 2.00000 156 -8.6857 2.00000 157 -8.6246 2.00000 158 -8.5715 2.00000 159 -8.4664 2.00000 160 -8.2973 2.00000 161 -8.2484 2.00000 162 -8.2169 2.00000 163 -8.1151 2.00000 164 -7.9957 2.00000 165 -7.9644 2.00000 166 -7.7284 2.00000 167 -7.5361 2.00000 168 -7.4784 2.00000 169 -7.4163 2.00000 170 -7.2989 2.00000 171 -7.2941 2.00000 172 -7.2676 2.00000 173 -7.2242 2.00000 174 -7.1912 2.00000 175 -7.1089 2.00000 176 -7.0839 2.00000 177 -7.0409 2.00000 178 -6.9945 2.00000 179 -6.9389 2.00000 180 -6.8835 2.00000 181 -6.8394 2.00000 182 -6.8205 2.00000 183 -6.7848 2.00000 184 -6.7571 2.00000 185 -6.7034 2.00000 186 -6.6816 2.00000 187 -6.6122 2.00000 188 -6.5403 2.00000 189 -6.5311 2.00000 190 -6.5072 2.00000 191 -6.5006 2.00000 192 -6.4410 2.00000 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0.114E+03 0.480E+01 -.728E+02 0.117E-11 -.291E-12 0.541E-11 -.114E+03 -.464E+01 0.728E+02 -.116E-01 0.412E-01 0.426E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28213 8.33102 3.70676 -0.026441 -0.005769 -0.002316 5.25089 7.87612 6.31182 -0.007216 0.047103 0.056330 5.80850 13.05071 5.93104 -0.008006 0.034218 -0.017612 5.60827 2.88125 6.42166 -0.016672 0.051648 -0.004878 0.09661 -0.07242 6.26505 0.014010 -0.014081 -0.066829 3.73840 0.00798 3.70094 0.027178 0.007793 -0.031670 2.76220 5.13525 3.91446 0.000465 -0.043106 0.003441 3.01909 11.15819 4.34275 -0.025975 -0.002736 0.031214 9.13038 12.15176 4.77656 -0.017598 -0.026944 0.033226 8.86937 3.91290 4.98721 -0.011005 0.106491 -0.074367 2.32757 13.01330 1.11591 -0.028664 0.034426 -0.004499 1.63077 2.82924 8.48940 0.046814 0.034086 -0.077342 1.11379 7.47551 1.00674 0.028835 0.089865 0.063543 2.24305 8.24318 8.07366 0.051170 -0.010385 -0.006318 6.06988 4.92560 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4.70369 8.67629 0.066068 -0.099627 0.127869 9.02028 11.87714 8.31926 0.031310 -0.118868 -0.021113 9.40099 3.84355 8.46021 -0.039603 -0.220810 -0.077614 7.22596 13.53976 8.24762 0.094109 -0.002990 0.035543 7.29602 2.55098 8.56101 -0.032645 -0.088543 0.021074 9.52236 14.27178 8.53304 0.074537 0.114617 0.072597 9.54023 1.47944 8.42829 -0.041432 0.072491 0.049903 5.43079 9.68877 8.61289 -0.120779 0.000554 -0.009769 3.49640 6.79757 8.32383 -0.008679 -0.261986 -0.009813 2.99948 9.98736 8.46487 0.111359 -0.060455 0.051762 2.33591 4.67636 8.11653 -0.271559 -0.094219 0.025582 8.76493 13.37939 6.41006 0.008567 -0.003687 -0.217439 8.59976 2.59505 6.49975 -0.028457 -0.025424 0.034453 4.43235 10.69054 6.62790 0.039739 0.033901 0.183583 3.98719 5.34888 6.43875 -0.031584 -0.055308 -0.045304 0.48852 7.94613 8.94132 -0.066016 -0.078033 0.069532 2.83665 7.81715 0.01749 -0.298422 -0.028834 -0.122901 7.56671 10.91260 5.39373 -0.012938 0.007912 -0.032153 7.38833 5.08021 5.83035 -0.009777 0.001479 -0.040093 2.39370 15.18489 9.33893 -0.028281 -0.058367 0.081186 2.31123 1.66431 10.00158 -0.002597 0.123006 -0.089294 7.02608 11.26764 10.10404 -0.072680 -0.089561 -0.005902 7.48094 5.86232 8.80178 -0.132753 0.208773 -0.139465 0.77221 11.09583 6.08487 0.030021 -0.142604 -0.106152 0.67097 5.20501 5.91175 0.008022 0.058395 0.129080 3.23614 7.73551 2.66794 -0.089228 -0.063339 -0.039786 4.10532 4.28059 1.42570 -0.026425 0.015968 0.033384 3.99074 11.89350 1.59389 -0.131299 -0.071494 0.031720 8.17609 4.64271 1.27110 -0.085255 0.006445 0.000392 8.57262 10.24937 1.17578 0.028800 -0.063587 -0.001540 0.93014 5.45480 1.37055 0.440572 -0.057342 -0.128193 1.03839 11.55546 1.23808 0.003459 0.100672 -0.052484 8.77056 6.99737 1.45188 -0.054065 0.295874 -0.138715 1.07400 9.21857 1.85540 0.017370 -0.106297 -0.069441 3.81094 1.81976 1.20186 -0.018849 -0.097832 -0.138112 3.89930 14.25636 1.49751 -0.027632 -0.135335 0.058040 5.98763 2.88783 1.75258 0.006544 -0.047435 -0.022317 6.13514 13.17131 1.57693 -0.001768 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0.87580 0.028869 0.007668 -0.029586 7.60160 -0.08897 0.47965 -0.049442 0.017767 -0.004658 5.24771 -0.82734 9.34913 -0.134051 -0.110621 0.114849 4.07056 -1.51334 10.13038 0.074811 0.090781 -0.099761 1.51643 2.62382 4.92473 0.006235 -0.022839 -0.002512 1.75274 13.59776 4.99522 0.011675 -0.006105 0.006431 0.73486 2.09107 3.68206 -0.025591 0.026005 0.012535 0.92879 14.21848 3.81538 -0.010051 -0.072300 -0.005713 5.84912 7.52115 0.41518 0.023626 -0.019796 -0.026080 5.09350 9.78801 0.83175 -0.059191 0.192005 0.168376 7.22113 6.83157 0.46534 -0.017384 -0.047888 -0.030593 6.59184 9.54160 0.64217 0.146624 0.126464 0.042386 0.59546 1.12925 0.03070 0.012772 -0.038690 0.060872 0.30147 14.47158 1.22695 -0.027705 0.104222 -0.024985 2.15196 1.15432 0.31069 0.171313 0.138160 0.145779 1.21994 15.30002 0.24128 0.092584 -0.001597 0.040876 7.40436 1.82508 4.28986 0.004937 -0.036641 0.006204 7.66904 14.25756 3.99975 -0.002546 -0.095526 -0.077716 6.97702 2.80877 3.13041 -0.018517 0.033927 -0.064119 7.29468 13.18528 2.88833 -0.064475 0.016382 -0.040614 5.96276 -0.03877 7.34827 0.098438 0.011603 -0.027841 4.44171 -0.27617 7.40239 0.050492 0.008161 0.058831 ----------------------------------------------------------------------------------- total drift: 0.013230 0.205434 0.018076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6466386144 eV energy without entropy= -678.6466386144 energy(sigma->0) = -678.64663861 d Force = 0.1710845E-02[ 0.616E-03, 0.281E-02] d Energy = 0.1954458E-02-0.244E-03 d Force =-0.1521216E+02[-0.152E+02,-0.152E+02] d Ewald =-0.1521216E+02-0.271E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3130048E-01 (-0.3231620E+01) number of electron 559.9999927 magnetization augmentation part 34.7697779 magnetization free energy = -0.669258679650E+03 energy without entropy= -0.669258679650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6790028E-01 (-0.7639187E-01) number of electron 559.9999927 magnetization augmentation part 34.7798142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.669326579933E+03 energy without entropy= -0.669326579933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3677186E-02 (-0.1741859E-02) number of electron 559.9999927 magnetization augmentation part 34.7741038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 1.0614 1.6346 free energy = -0.669322902747E+03 energy without entropy= -0.669322902747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8245523E-03 (-0.1320155E-02) number of electron 559.9999927 magnetization augmentation part 34.7701099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.9188 0.9727 0.9727 free energy = -0.669322078195E+03 energy without entropy= -0.669322078195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1225971E-03 (-0.2444739E-03) number of electron 559.9999927 magnetization augmentation part 34.7714200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 2.4139 1.0275 1.0275 0.8484 free energy = -0.669321955598E+03 energy without entropy= -0.669321955598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1044531E-03 (-0.6767615E-04) number of electron 559.9999927 magnetization augmentation part 34.7717924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.4416 1.1229 1.1229 0.9549 0.9549 free energy = -0.669322060051E+03 energy without entropy= -0.669322060051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.3606809E-04 (-0.4889020E-05) number of electron 559.9999927 magnetization augmentation part 34.7717924 magnetization free energy = -0.669322096119E+03 energy without entropy= -0.669322096119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9887 2 -38.8085 3 -38.4915 4 -38.4098 5 -38.2509 6 -38.5417 7 -38.6496 8 -38.8306 9 -42.6654 10 -42.7694 11 -43.6126 12 -43.1748 13 -44.5954 14 -43.4262 15 -43.4529 16 -43.2163 17 -98.2618 18 -97.9411 19 -98.1853 20 -98.0807 21 -99.2489 22 -98.7792 23 -97.9664 24 -98.0266 25 -97.6318 26 -96.9468 27 -96.7529 28 -97.1536 29 -96.6651 30 -96.4927 31 -97.3832 32 -96.7484 33 -77.9984 34 -77.3467 35 -77.7998 36 -77.6875 37 -78.1292 38 -77.3505 39 -77.5736 40 -77.5404 41 -77.5511 42 -77.9548 43 -77.9816 44 -78.0218 45 -77.9586 46 -77.7582 47 -77.5786 48 -77.4980 49 -79.4216 50 -80.3391 51 -78.7361 52 -78.7602 53 -78.6678 54 -78.9627 55 -78.6686 56 -77.2520 57 -78.7317 58 -78.9658 59 -79.2576 60 -77.6887 61 -77.8152 62 -78.8896 63 -77.9499 64 -78.8177 65 -78.4992 66 -78.9852 67 -78.5622 68 -77.4707 69 -77.6862 70 -77.8498 71 -77.5735 72 -78.7707 73 -78.3750 74 -77.4492 75 -77.5813 76 -77.5368 77 -78.7939 78 -78.6774 79 -78.6921 80 -79.1253 81 -78.6581 82 -78.0796 83 -78.5431 84 -78.3823 85 -78.6245 86 -78.3359 87 -42.0852 88 -43.3065 89 -43.5013 90 -44.1659 91 -41.9908 92 -42.1313 93 -42.1617 94 -42.1980 95 -41.9164 96 -41.5668 97 -42.0618 98 -43.0888 99 -41.9405 100 -40.9712 101 -41.7649 102 -41.0185 103 -42.3651 104 -42.7053 105 -41.9286 106 -42.1375 107 -43.0840 108 -42.4569 109 -41.3200 110 -41.6475 111 -41.5398 112 -42.2841 113 -42.0371 114 -41.9557 115 -41.9486 116 -41.7474 117 -42.2092 118 -42.3932 119 -42.7292 120 -42.2958 121 -41.7343 122 -42.4126 123 -41.5799 124 -40.9095 125 -41.7854 126 -42.1237 127 -41.5808 128 -41.7180 129 -41.9477 130 -41.9328 E-fermi : -3.5423 XC(G=0): -4.1770 alpha+bet : -3.3226 Fermi energy: -3.5423321107 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7370 2.00000 2 -31.5650 2.00000 3 -31.5378 2.00000 4 -31.3722 2.00000 5 -31.2568 2.00000 6 -31.2340 2.00000 7 -31.1293 2.00000 8 -30.9942 2.00000 9 -27.6912 2.00000 10 -27.1292 2.00000 11 -26.6568 2.00000 12 -26.5232 2.00000 13 -26.4313 2.00000 14 -26.4142 2.00000 15 -26.4095 2.00000 16 -26.3100 2.00000 17 -24.9993 2.00000 18 -23.9378 2.00000 19 -23.8983 2.00000 20 -23.8881 2.00000 21 -23.7417 2.00000 22 -23.7079 2.00000 23 -23.6527 2.00000 24 -23.4815 2.00000 25 -23.4803 2.00000 26 -23.4720 2.00000 27 -23.3612 2.00000 28 -23.3219 2.00000 29 -23.3118 2.00000 30 -23.3018 2.00000 31 -23.2884 2.00000 32 -23.2441 2.00000 33 -23.2400 2.00000 34 -23.1763 2.00000 35 -23.1293 2.00000 36 -23.1238 2.00000 37 -23.0410 2.00000 38 -22.9881 2.00000 39 -22.8977 2.00000 40 -22.8837 2.00000 41 -22.8148 2.00000 42 -22.5768 2.00000 43 -22.4828 2.00000 44 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----------------------------------------------------------------------------------------------- 0.113E+03 0.514E+01 -.728E+02 -.746E-12 0.265E-12 -.298E-11 -.113E+03 -.505E+01 0.727E+02 -.199E-01 0.393E-01 0.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27574 8.33024 3.70564 -0.015323 -0.008029 0.004609 5.24969 7.87399 6.30959 0.005115 0.052682 0.048129 5.80758 13.05333 5.93537 -0.010079 0.039126 -0.015312 5.60820 2.87762 6.42095 -0.017668 0.046875 -0.000199 0.09281 -0.07458 6.26375 0.022409 -0.008071 -0.065992 3.74096 0.01119 3.69548 0.022148 0.017631 -0.033717 2.75860 5.13603 3.91956 -0.003569 -0.041896 -0.006808 3.02308 11.16158 4.35551 -0.038114 -0.000276 0.021967 9.13073 12.15133 4.77852 -0.030725 0.001757 0.058125 8.86984 3.91444 4.98695 -0.008310 0.103944 -0.068188 2.32106 13.00880 1.12050 -0.051273 0.047039 -0.013009 1.63277 2.82652 8.48765 0.031631 0.065367 -0.070845 1.12535 7.47671 1.01726 0.025943 0.018176 0.043166 2.24221 8.24294 8.07130 0.036484 -0.027057 -0.009343 6.07029 4.93060 1.44539 0.102652 -0.087520 0.016321 5.93603 12.85616 9.53110 -0.044514 -0.033567 -0.018679 8.67574 13.26671 7.90484 -0.010716 -0.010920 0.057926 8.63508 2.60087 8.00907 0.031913 0.056089 0.121021 4.34671 10.55565 8.09748 -0.001777 0.093815 0.025320 3.67361 5.34990 7.88603 0.118809 0.150808 0.005604 -0.46724 5.57436 1.88765 0.112173 -0.024555 0.119463 0.23247 10.47645 1.87004 0.148167 -0.035672 -0.057092 4.45042 2.89964 1.94797 0.068161 0.011040 0.045120 4.74974 13.12740 2.07828 0.085057 0.201565 -0.101102 2.01328 8.25942 5.66082 0.011101 -0.011946 -0.039071 8.27905 8.17364 6.66119 -0.014048 0.058188 0.000462 2.96366 14.35313 6.41977 0.053848 0.026442 -0.041890 2.62501 1.88208 6.49883 -0.012287 0.030341 0.036173 6.65969 -0.02308 5.10439 0.031078 -0.019456 -0.015467 0.60261 -0.00048 3.18487 0.003356 0.059405 0.031141 5.86380 6.09909 3.52493 0.012363 0.030075 -0.010160 5.52390 9.58330 3.62429 -0.033091 -0.014774 -0.020229 4.43175 11.91488 8.74163 -0.007102 -0.038549 -0.089853 4.71261 4.70508 8.67857 0.005846 -0.024886 0.039581 9.01927 11.87934 8.32168 -0.011027 -0.117377 0.016141 9.39722 3.83987 8.46368 0.022004 -0.093604 -0.058022 7.22367 13.54140 8.25660 0.070275 0.041751 0.015863 7.29525 2.54679 8.55950 0.052407 -0.074266 -0.033053 9.52311 14.27421 8.53280 -0.009988 0.076507 0.068855 9.54130 1.48090 8.42627 0.018399 -0.009682 0.084049 5.43346 9.68784 8.61394 -0.151832 -0.018868 -0.037280 3.49532 6.79569 8.32239 -0.005583 -0.144381 0.003149 3.00256 9.98389 8.46397 0.038955 -0.091374 0.048485 2.33606 4.67288 8.11833 -0.121894 0.019680 -0.007562 8.76274 13.37755 6.41287 -0.067750 0.018774 -0.104996 8.60267 2.59331 6.50050 -0.034008 0.008120 -0.048047 4.43570 10.68820 6.62736 0.038307 -0.005463 0.121520 3.98657 5.34741 6.43712 -0.012984 -0.042477 -0.022210 0.48844 7.94196 8.93939 -0.053839 -0.060815 0.039218 2.84085 7.81159 0.00919 -0.090240 -0.026875 0.058888 7.56467 10.91543 5.39059 0.007888 -0.001998 -0.018351 7.38534 5.07731 5.83251 0.060502 0.006133 0.050202 2.38909 15.19228 9.33670 -0.009187 -0.054522 0.139147 2.31718 1.67490 10.00289 -0.070064 0.008460 0.004196 7.02805 11.26434 10.10702 -0.106534 -0.013496 0.007300 7.48119 5.85998 8.78051 -0.066017 0.117294 -0.156589 0.77298 11.09497 6.08703 -0.027124 -0.037394 0.012324 0.67045 5.20567 5.91516 0.011257 0.013240 0.136228 3.23537 7.72600 2.66726 -0.021564 -0.066851 -0.043894 4.10812 4.28889 1.42253 -0.041690 0.007886 0.042474 3.97813 11.89291 1.60686 -0.128131 -0.114719 0.020565 8.17533 4.64803 1.27370 -0.143013 -0.069734 -0.083915 8.57966 10.22003 1.18275 0.015089 -0.051098 0.025075 0.93951 5.44897 1.37196 0.100969 0.026273 -0.029661 1.03001 11.55151 1.23051 -0.050583 0.027817 -0.000560 8.77526 7.00462 1.45295 0.038474 0.097574 -0.097301 1.09379 9.21588 1.86631 -0.092061 0.073635 0.004295 3.81482 1.82771 1.19341 0.039891 -0.013899 -0.042901 3.89083 14.25315 1.50307 -0.048329 -0.079852 0.043557 5.99034 2.89708 1.75397 0.004551 -0.080281 -0.030622 6.12709 13.16309 1.57801 -0.117763 -0.067563 0.105720 9.13042 5.48478 3.36041 -0.027477 -0.030818 0.145837 0.03699 10.79534 3.31311 0.057998 -0.009199 0.036056 4.16816 2.80395 3.39696 -0.018481 0.005685 0.017442 4.68773 13.21248 3.55439 -0.025640 -0.045058 0.058313 7.99349 0.81109 0.47964 0.034108 0.034719 -0.022043 5.04000 -1.51745 10.08649 0.090990 0.011283 -0.156769 0.90270 2.92305 4.20172 -0.038092 -0.002810 -0.006224 1.17988 13.32606 4.22048 -0.055056 -0.017503 -0.097614 6.26935 6.61572 0.31424 0.014580 -0.132983 -0.023813 5.71736 9.20022 0.36058 -0.073924 -0.088763 -0.101966 1.44445 0.70599 -0.19986 -0.046828 -0.142729 -0.073964 0.98453 14.33605 0.53785 -0.016511 0.012195 -0.007484 7.52298 2.75621 3.96308 0.011270 0.026190 0.042893 7.86402 13.34109 3.69304 0.068772 -0.005675 0.053432 5.19798 0.05297 7.95836 0.092211 0.006352 -0.034565 -0.29963 7.94697 8.30395 0.021848 0.042849 0.015905 0.22105 7.43117 9.72270 0.041160 -0.017564 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-0.015547 0.092656 -0.031011 4.14290 8.02277 2.94826 0.063331 -0.041639 0.012930 7.30607 1.38906 0.86936 0.027755 -0.001498 -0.027522 7.60112 -0.07939 0.47650 -0.031744 0.068292 -0.003183 5.24044 -0.82954 9.35592 -0.122462 -0.067479 0.069565 4.05175 -1.52105 10.10520 -0.008985 0.086996 -0.076072 1.51701 2.62349 4.92704 0.009012 -0.031860 0.004122 1.75363 13.59931 4.99576 0.019119 0.007015 0.027079 0.73636 2.09138 3.68360 -0.032053 -0.007497 -0.004082 0.92591 14.21725 3.81835 -0.021780 -0.015902 -0.029170 5.84871 7.52229 0.41444 -0.016542 0.100611 -0.013785 5.09312 9.77969 0.83661 -0.004962 0.152708 0.130882 7.22217 6.83729 0.46102 0.022798 -0.030556 -0.018639 6.59275 9.53524 0.64140 0.099095 0.113693 0.028324 0.59636 1.13333 0.03212 -0.100289 0.011393 0.095891 0.29253 14.47102 1.21818 0.048202 0.085078 -0.089983 2.15311 1.14970 0.31205 0.089005 0.107330 0.084911 1.22123 15.29957 0.24101 0.075566 -0.006249 0.033410 7.40502 1.82613 4.28600 0.015144 -0.013902 0.007928 7.66963 14.25774 4.00159 -0.032385 0.011129 -0.055432 6.97612 2.81480 3.13048 0.027161 0.032985 0.001485 7.29394 13.18528 2.89108 -0.087037 0.027910 -0.055970 5.97122 -0.03634 7.35526 -0.014131 0.031085 0.055894 4.45022 -0.27210 7.40493 -0.045990 -0.026610 -0.011535 ----------------------------------------------------------------------------------- total drift: 0.017134 0.131210 0.005137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6860222429 eV energy without entropy= -678.6860222429 energy(sigma->0) = -678.68602224 d Force = 0.3885075E-01[ 0.247E-01, 0.530E-01] d Energy = 0.3938363E-01-0.533E-03 d Force =-0.3187146E+02[-0.316E+02,-0.322E+02] d Ewald =-0.3187117E+02-0.288E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039384 1 .order -0.038851 -0.052961 -0.024741 (g-gl).g = 0.157E+00 g.g = 0.155E+00 gl.gl = 0.154E+00 g(Force) = 0.155E+00 g(Stress)= 0.000E+00 ortho = 0.551E-02 gamma = 1.01589 trial = 0.32907 opt step = 0.57021 (harmonic = 0.61756) maximal distance =0.03428458 next E = -678.695297 (d E = -0.04866) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2787869E-01 (-0.1736674E+01) number of electron 559.9999917 magnetization augmentation part 34.7636061 magnetization free energy = -0.669294181358E+03 energy without entropy= -0.669294181358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3613327E-01 (-0.4075168E-01) number of electron 559.9999917 magnetization augmentation part 34.7701805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.669330314632E+03 energy without entropy= -0.669330314632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2001822E-02 (-0.9321510E-03) number of electron 559.9999917 magnetization augmentation part 34.7667788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 1.0616 1.6298 free energy = -0.669328312810E+03 energy without entropy= -0.669328312810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4271889E-03 (-0.6760527E-03) number of electron 559.9999917 magnetization augmentation part 34.7642243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.9136 0.9730 0.9730 free energy = -0.669327885621E+03 energy without entropy= -0.669327885621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4148472E-04 (-0.1238309E-03) number of electron 559.9999917 magnetization augmentation part 34.7650651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 2.3964 1.0451 1.0451 0.8439 free energy = -0.669327844136E+03 energy without entropy= -0.669327844136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6813036E-04 (-0.3426278E-04) number of electron 559.9999917 magnetization augmentation part 34.7650651 magnetization free energy = -0.669327912267E+03 energy without entropy= -0.669327912267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9883 2 -38.8214 3 -38.5035 4 -38.4100 5 -38.2475 6 -38.5434 7 -38.6449 8 -38.8270 9 -42.6690 10 -42.7644 11 -43.6059 12 -43.1678 13 -44.5768 14 -43.4386 15 -43.4523 16 -43.2226 17 -98.2736 18 -97.9354 19 -98.1926 20 -98.0919 21 -99.2529 22 -98.7941 23 -97.9727 24 -98.0263 25 -97.6276 26 -96.9459 27 -96.7491 28 -97.1557 29 -96.6668 30 -96.4827 31 -97.3874 32 -96.7515 33 -77.9705 34 -77.3491 35 -77.8050 36 -77.6964 37 -78.1772 38 -77.3303 39 -77.5749 40 -77.5360 41 -77.5576 42 -77.9899 43 -78.0093 44 -77.9993 45 -77.9450 46 -77.7592 47 -77.6011 48 -77.5184 49 -79.4201 50 -80.3259 51 -78.7390 52 -78.7546 53 -78.6923 54 -78.9716 55 -78.6597 56 -77.2765 57 -78.7337 58 -78.9651 59 -79.2619 60 -77.6957 61 -77.8175 62 -78.9221 63 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Kinetic 10184.32524 10243.53595 10268.18896 -13.09623 -45.05787 -33.27671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.73195 -10.07004 -8.02397 0.16763 0.09245 0.46850 ------------------------------------------------------------------------------------- Total -2.78041 -2.95336 -4.10619 -2.28699 -0.63449 0.06481 in kB -1.25635 -1.33450 -1.85542 -1.03339 -0.28670 0.02928 external pressure = -1.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion 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-0.064359 ----------------------------------------------------------------------------------- total drift: 0.070202 0.133217 -0.034602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6970971849 eV energy without entropy= -678.6970971849 energy(sigma->0) = -678.69709718 d Force = 0.1048071E-01[ 0.283E-02, 0.181E-01] d Energy = 0.1107494E-01-0.594E-03 d Force =-0.2298389E+02[-0.228E+02,-0.231E+02] d Ewald =-0.2298373E+02-0.165E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2573324E-01 (-0.2694798E+01) number of electron 559.9999927 magnetization augmentation part 34.7557934 magnetization free energy = -0.669302110894E+03 energy without entropy= -0.669302110894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5655742E-01 (-0.6318253E-01) number of electron 559.9999926 magnetization augmentation part 34.7615737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 0.9430 free energy = -0.669358668315E+03 energy without entropy= -0.669358668315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3061832E-02 (-0.1435656E-02) number of electron 559.9999926 magnetization augmentation part 34.7574316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 1.0631 1.6755 free energy = -0.669355606482E+03 energy without entropy= -0.669355606482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8172735E-03 (-0.1031493E-02) number of electron 559.9999926 magnetization augmentation part 34.7549992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 2.0087 0.9422 0.9422 free energy = -0.669354789209E+03 energy without entropy= -0.669354789209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6135358E-04 (-0.1735074E-03) number of electron 559.9999926 magnetization augmentation part 34.7559321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.3463 1.0380 1.0380 0.8730 free energy = -0.669354727855E+03 energy without entropy= -0.669354727855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6704300E-04 (-0.6677749E-04) number of electron 559.9999926 magnetization augmentation part 34.7559321 magnetization free energy = -0.669354794898E+03 energy without entropy= -0.669354794898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9811 2 -38.8232 3 -38.5072 4 -38.4119 5 -38.2433 6 -38.5460 7 -38.6403 8 -38.8053 9 -42.6595 10 -42.7566 11 -43.5964 12 -43.1596 13 -44.5858 14 -43.4356 15 -43.4167 16 -43.2404 17 -98.2871 18 -97.9306 19 -98.1887 20 -98.0995 21 -99.2615 22 -98.7914 23 -97.9724 24 -98.0318 25 -97.6152 26 -96.9348 27 -96.7635 28 -97.1607 29 -96.6620 30 -96.4735 31 -97.3827 32 -96.7448 33 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-.339E+02 -.603E+02 -.161E+02 0.295E+02 0.610E+01 0.254E+01 0.438E+01 -.302E-03 -.592E-03 0.523E-03 ----------------------------------------------------------------------------------------------- 0.112E+03 0.655E+01 -.724E+02 -.782E-13 0.604E-12 -.805E-11 -.112E+03 -.661E+01 0.722E+02 -.472E-01 0.540E-01 0.208E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.26519 8.32879 3.70403 -0.008974 -0.001785 0.021719 5.24796 7.87157 6.30673 0.014656 0.062927 0.036810 5.80588 13.05829 5.94200 -0.003685 0.040113 -0.019078 5.60773 2.87259 6.41988 -0.019107 0.042676 -0.001652 0.08708 -0.07815 6.26037 0.020521 0.014655 -0.066244 3.74535 0.01681 3.68608 0.009016 0.032589 -0.030850 2.75269 5.13654 3.92753 0.003292 -0.047120 -0.017578 3.02871 11.16693 4.37642 -0.045466 0.000037 0.007352 9.13056 12.15102 4.78305 -0.034981 0.018840 0.063589 8.87042 3.91868 4.98538 -0.012356 0.064749 -0.025340 2.30934 13.00249 1.12759 -0.072462 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-0.003231 0.016822 7.40650 1.82786 4.27995 0.028555 0.025344 0.008994 7.66959 14.25966 4.00386 -0.045646 0.063509 -0.039650 6.97577 2.82508 3.13152 0.064381 0.029588 0.049120 7.29086 13.18592 2.89431 -0.020708 0.044283 0.046441 5.98312 -0.03160 7.36863 0.030411 0.030561 0.017460 4.46180 -0.26651 7.40786 -0.003107 0.001814 0.004574 ----------------------------------------------------------------------------------- total drift: 0.086970 0.001365 -0.036229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7298570691 eV energy without entropy= -678.7298570691 energy(sigma->0) = -678.72985707 d Force = 0.3147998E-01[ 0.144E-01, 0.486E-01] d Energy = 0.3275988E-01-0.128E-02 d Force =-0.2874289E+02[-0.285E+02,-0.290E+02] d Ewald =-0.2874289E+02 0.470E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032760 1 .order -0.031480 -0.048589 -0.014371 (g-gl).g = 0.119E+00 g.g = 0.120E+00 gl.gl = 0.155E+00 g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.117E-01 gamma = 0.76747 trial = 0.37730 opt step = 0.49946 (harmonic = 0.53576) maximal distance =0.02365560 next E = -678.732227 (d E = -0.03513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3922959E-02 (-0.2830468E+00) number of electron 559.9999933 magnetization augmentation part 34.7527287 magnetization free energy = -0.669350804897E+03 energy without entropy= -0.669350804897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5946409E-02 (-0.6610622E-02) number of electron 559.9999933 magnetization augmentation part 34.7539109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 0.9499 free energy = -0.669356751305E+03 energy without entropy= -0.669356751305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2904206E-03 (-0.1484754E-03) number of electron 559.9999933 magnetization augmentation part 34.7533735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 1.0568 1.7025 free energy = -0.669356460885E+03 energy without entropy= -0.669356460885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4766453E-04 (-0.1052432E-03) number of electron 559.9999933 magnetization augmentation part 34.7528222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.0448 0.9407 0.9407 free energy = -0.669356413220E+03 energy without entropy= -0.669356413220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1492690E-04 (-0.1761031E-04) number of electron 559.9999933 magnetization augmentation part 34.7528222 magnetization free energy = -0.669356428147E+03 energy without entropy= -0.669356428147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9774 2 -38.8228 3 -38.5086 4 -38.4129 5 -38.2420 6 -38.5477 7 -38.6384 8 -38.7969 9 -42.6562 10 -42.7534 11 -43.5945 12 -43.1576 13 -44.5880 14 -43.4337 15 -43.4035 16 -43.2471 17 -98.2914 18 -97.9300 19 -98.1876 20 -98.1026 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101747.60816100850.36207************ 529.89527 38.98127 482.63816 Hartree110909.24334110228.86284************ 341.50787 -24.01536 319.06477 E(xc) -2505.87531 -2506.37914 -2506.02650 0.15578 0.80856 1.70946 Local ************************206804.79224 -867.79697 30.52242 -769.49736 n-local -666.74289 -679.46552 -679.64285 5.73384 -0.95321 0.61250 augment 154.85050 158.28174 162.30598 -0.22377 -2.34896 -1.44919 Kinetic 10183.60793 10240.99978 10268.56341 -12.01010 -44.33635 -34.34375 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.75372 -10.08427 -8.03335 0.16209 0.09161 0.47287 ------------------------------------------------------------------------------------- Total -4.12009 -3.07288 -5.05440 -2.57599 -1.25002 -0.79252 in kB -1.86170 -1.38851 -2.28387 -1.16398 -0.56483 -0.35811 external pressure = -1.84 kB Pullay stress = 0.00 kB VOLUME and 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-0.067153 0.59365 1.14224 0.03775 0.056290 -0.106397 0.044021 0.27811 14.47164 1.19822 0.003361 0.078441 -0.032026 2.15597 1.14299 0.31559 -0.122676 -0.007601 -0.086646 1.22517 15.29846 0.24117 0.042258 -0.000984 0.012876 7.40682 1.82818 4.27891 0.030254 0.032550 0.008573 7.66943 14.26024 4.00416 -0.042835 0.054291 -0.040467 6.97587 2.82698 3.13183 0.065453 0.028926 0.048563 7.29004 13.18613 2.89471 0.006590 0.046578 0.083318 5.98496 -0.03064 7.37131 0.072277 0.024926 -0.015523 4.46353 -0.26566 7.40820 0.032411 0.018652 0.025467 ----------------------------------------------------------------------------------- total drift: 0.123263 0.003561 -0.002840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7333833294 eV energy without entropy= -678.7333833294 energy(sigma->0) = -678.73338333 d Force = 0.3212715E-02[ 0.177E-02, 0.465E-02] d Energy = 0.3526260E-02-0.314E-03 d Force =-0.9207043E+01[-0.918E+01,-0.923E+01] d Ewald =-0.9207041E+01-0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1423291E-01 (-0.2284151E+01) number of electron 559.9999943 magnetization augmentation part 34.7608118 magnetization free energy = -0.669342180312E+03 energy without entropy= -0.669342180312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4752070E-01 (-0.5249887E-01) number of electron 559.9999943 magnetization augmentation part 34.7625926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 free energy = -0.669389701008E+03 energy without entropy= -0.669389701008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2388603E-02 (-0.1117712E-02) number of electron 559.9999943 magnetization augmentation part 34.7607467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 1.0978 1.5579 free energy = -0.669387312405E+03 energy without entropy= -0.669387312405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6027774E-03 (-0.8120323E-03) number of electron 559.9999943 magnetization augmentation part 34.7601473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.8606 0.9968 0.9968 free energy = -0.669386709628E+03 energy without entropy= -0.669386709628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5268378E-04 (-0.1574571E-03) number of electron 559.9999943 magnetization augmentation part 34.7602443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.4370 1.0431 1.0431 0.8238 free energy = -0.669386656944E+03 energy without entropy= -0.669386656944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6976123E-04 (-0.3766823E-04) number of electron 559.9999943 magnetization augmentation part 34.7602443 magnetization free energy = -0.669386726705E+03 energy without entropy= -0.669386726705E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9683 2 -38.8126 3 -38.5105 4 -38.4167 5 -38.2541 6 -38.5531 7 -38.6304 8 -38.7854 9 -42.6617 10 -42.7545 11 -43.5923 12 -43.1749 13 -44.5905 14 -43.4086 15 -43.3972 16 -43.2404 17 -98.2896 18 -97.9358 19 -98.1809 20 -98.1042 21 -99.2567 22 -98.7753 23 -97.9663 24 -98.0362 25 -97.5923 26 -96.9170 27 -96.7758 28 -97.1808 29 -96.6654 30 -96.4769 31 -97.3801 32 -96.7342 33 -78.0507 34 -77.3902 35 -77.8201 36 -77.7155 37 -78.1427 38 -77.3538 39 -77.6098 40 -77.5294 41 -77.5347 42 -77.9842 43 -77.9644 44 -78.0121 45 -77.9806 46 -77.7194 47 -77.5688 48 -77.5212 49 -79.4011 50 -80.3518 51 -78.7264 52 -78.7194 53 -78.6965 54 -79.0268 55 -78.6491 56 -77.3605 57 -78.7401 58 -78.9681 59 -79.2496 60 -77.6764 61 -77.7699 62 -78.8596 63 -77.9355 64 -78.8325 65 -78.4977 66 -78.9440 67 -78.6104 68 -77.4720 69 -77.7452 70 -77.8577 71 -77.6020 72 -78.8028 73 -78.3439 74 -77.4525 75 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-35.54679 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.76496 -10.09603 -8.03832 0.16117 0.09245 0.47616 ------------------------------------------------------------------------------------- Total -3.71709 -2.71945 -4.32549 -2.39306 -0.93454 -0.49239 in kB -1.67960 -1.22880 -1.95451 -1.08132 -0.42228 -0.22249 external pressure = -1.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.027888 -0.042608 -0.003456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7688525782 eV energy without entropy= -678.7688525782 energy(sigma->0) = -678.76885258 d Force = 0.3496378E-01[ 0.238E-01, 0.461E-01] d Energy = 0.3546925E-01-0.505E-03 d Force =-0.4699708E+02[-0.467E+02,-0.472E+02] d Ewald =-0.4699734E+02 0.262E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035469 1 .order -0.034964 -0.046096 -0.023832 (g-gl).g = 0.999E-01 g.g = 0.103E+00 gl.gl = 0.120E+00 g(Force) = 0.103E+00 g(Stress)= 0.000E+00 ortho = 0.145E-01 gamma = 0.83388 trial = 0.40173 opt step = 0.74503 (harmonic = 0.83175) maximal distance =0.03056083 next E = -678.779351 (d E = -0.04597) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2339942E-01 (-0.1671200E+01) number of electron 559.9999946 magnetization augmentation part 34.7658939 magnetization free energy = -0.669363257528E+03 energy without entropy= -0.669363257528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3472189E-01 (-0.3835664E-01) number of electron 559.9999946 magnetization augmentation part 34.7671682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 0.9281 free energy = -0.669397979418E+03 energy without entropy= -0.669397979418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1693710E-02 (-0.8148868E-03) number of electron 559.9999946 magnetization augmentation part 34.7659271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 1.0958 1.5657 free energy = -0.669396285708E+03 energy without entropy= -0.669396285708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4330835E-03 (-0.5752150E-03) number of electron 559.9999946 magnetization augmentation part 34.7654995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.8740 0.9969 0.9969 free energy = -0.669395852625E+03 energy without entropy= -0.669395852625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2554592E-04 (-0.1119724E-03) number of electron 559.9999946 magnetization augmentation part 34.7655297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.4374 1.0454 1.0454 0.8248 free energy = -0.669395827079E+03 energy without entropy= -0.669395827079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5834780E-04 (-0.2710114E-04) number of electron 559.9999946 magnetization augmentation part 34.7655297 magnetization free energy = -0.669395885427E+03 energy without entropy= -0.669395885427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9595 2 -38.8024 3 -38.5115 4 -38.4211 5 -38.2664 6 -38.5584 7 -38.6227 8 -38.7752 9 -42.6663 10 -42.7562 11 -43.5900 12 -43.1924 13 -44.5916 14 -43.3852 15 -43.3926 16 -43.2318 17 -98.2874 18 -97.9414 19 -98.1738 20 -98.1066 21 -99.2532 22 -98.7632 23 -97.9623 24 -98.0361 25 -97.5760 26 -96.9055 27 -96.7826 28 -97.1980 29 -96.6696 30 -96.4827 31 -97.3795 32 -96.7272 33 -78.0744 34 -77.3987 35 -77.8244 36 -77.7124 37 -78.0951 38 -77.3467 39 -77.6157 40 -77.5442 41 -77.5226 42 -77.9490 43 -77.9482 44 -78.0564 45 -78.0089 46 -77.7316 47 -77.5519 48 -77.5181 49 -79.3927 50 -80.3693 51 -78.7227 52 -78.7037 53 -78.6886 54 -79.0549 55 -78.6435 56 -77.3965 57 -78.7465 58 -78.9697 59 -79.2421 60 -77.6703 61 -77.7790 62 -78.8737 63 -77.9311 64 -78.8253 65 -78.4876 66 -78.9303 67 -78.6141 68 -77.4712 69 -77.7510 70 -77.8586 71 -77.5654 72 -78.7974 73 -78.3248 74 -77.4472 75 -77.5929 76 -77.5836 77 -78.8046 78 -78.6369 79 -78.7012 80 -79.0809 81 -78.7222 82 -78.0796 83 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0.00000 314 3.6620 0.00000 315 3.7217 0.00000 316 3.7563 0.00000 317 3.7683 0.00000 318 3.8095 0.00000 319 3.8711 0.00000 320 3.9042 0.00000 321 3.9254 0.00000 322 3.9774 0.00000 323 4.0176 0.00000 324 4.0274 0.00000 325 4.0541 0.00000 326 4.0952 0.00000 327 4.1186 0.00000 328 4.1688 0.00000 329 4.1772 0.00000 330 4.2195 0.00000 331 4.2287 0.00000 332 4.2628 0.00000 333 4.2856 0.00000 334 4.3178 0.00000 335 4.3364 0.00000 336 4.3656 0.00000 337 4.3982 0.00000 338 4.4072 0.00000 339 4.4335 0.00000 340 4.4649 0.00000 341 4.5135 0.00000 342 4.5295 0.00000 343 4.5579 0.00000 344 4.5738 0.00000 345 4.6020 0.00000 346 4.6051 0.00000 347 4.6345 0.00000 348 4.6712 0.00000 349 4.6871 0.00000 350 4.7282 0.00000 351 4.7572 0.00000 352 4.7591 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7081 2.00000 2 -31.5317 2.00000 3 -31.5120 2.00000 4 -31.3466 2.00000 5 -31.2733 2.00000 6 -31.2533 2.00000 7 -31.1406 2.00000 8 -31.0094 2.00000 9 -27.6058 2.00000 10 -27.1610 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7823858859 eV energy without entropy= -678.7823858859 energy(sigma->0) = -678.78238589 d Force = 0.1276534E-01[ 0.517E-02, 0.204E-01] d Energy = 0.1353331E-01-0.768E-03 d Force =-0.3976228E+02[-0.396E+02,-0.399E+02] d Ewald =-0.3976239E+02 0.112E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1185075E-01 (-0.2172432E+01) number of electron 559.9999961 magnetization augmentation part 34.7738239 magnetization free energy = -0.669383976328E+03 energy without entropy= -0.669383976328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4506523E-01 (-0.4976288E-01) number of electron 559.9999961 magnetization augmentation part 34.7759523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 0.9111 free energy = -0.669429041554E+03 energy without entropy= -0.669429041554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2259948E-02 (-0.1068708E-02) number of electron 559.9999961 magnetization augmentation part 34.7740250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0535 1.7330 free energy = -0.669426781605E+03 energy without entropy= -0.669426781605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6991558E-03 (-0.8575770E-03) number of electron 559.9999961 magnetization augmentation part 34.7732531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 2.0113 0.9363 0.9363 free energy = -0.669426082450E+03 energy without entropy= -0.669426082450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5204481E-04 (-0.1616492E-03) number of electron 559.9999961 magnetization augmentation part 34.7733314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.4500 1.0044 1.0044 0.8578 free energy = -0.669426030405E+03 energy without entropy= -0.669426030405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4956452E-04 (-0.4871113E-04) number of electron 559.9999961 magnetization augmentation part 34.7733314 magnetization free energy = -0.669426079969E+03 energy without entropy= -0.669426079969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9583 2 -38.8131 3 -38.5076 4 -38.4245 5 -38.2622 6 -38.5463 7 -38.6188 8 -38.7671 9 -42.6758 10 -42.7520 11 -43.5788 12 -43.1829 13 -44.5694 14 -43.3984 15 -43.4065 16 -43.2201 17 -98.2819 18 -97.9430 19 -98.1829 20 -98.1162 21 -99.2390 22 -98.7653 23 -97.9568 24 -98.0285 25 -97.5714 26 -96.9100 27 -96.7628 28 -97.1976 29 -96.6625 30 -96.4767 31 -97.3838 32 -96.7230 33 -78.0315 34 -77.3911 35 -77.8372 36 -77.7044 37 -78.1051 38 -77.3568 39 -77.6022 40 -77.5387 41 -77.5285 42 -77.9731 43 -77.9904 44 -78.0651 45 -77.9806 46 -77.7348 47 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0.00000 291 2.5921 0.00000 292 2.7234 0.00000 293 2.7681 0.00000 294 2.8027 0.00000 295 2.8980 0.00000 296 2.9917 0.00000 297 3.0146 0.00000 298 3.0600 0.00000 299 3.0894 0.00000 300 3.1566 0.00000 301 3.2081 0.00000 302 3.2730 0.00000 303 3.3193 0.00000 304 3.3530 0.00000 305 3.3873 0.00000 306 3.4251 0.00000 307 3.4375 0.00000 308 3.4792 0.00000 309 3.5100 0.00000 310 3.5189 0.00000 311 3.6112 0.00000 312 3.6419 0.00000 313 3.6547 0.00000 314 3.6627 0.00000 315 3.7237 0.00000 316 3.7587 0.00000 317 3.7678 0.00000 318 3.8128 0.00000 319 3.8917 0.00000 320 3.9077 0.00000 321 3.9273 0.00000 322 3.9819 0.00000 323 4.0179 0.00000 324 4.0275 0.00000 325 4.0641 0.00000 326 4.0974 0.00000 327 4.1219 0.00000 328 4.1722 0.00000 329 4.1825 0.00000 330 4.2210 0.00000 331 4.2322 0.00000 332 4.2660 0.00000 333 4.2866 0.00000 334 4.3161 0.00000 335 4.3385 0.00000 336 4.3698 0.00000 337 4.3957 0.00000 338 4.4123 0.00000 339 4.4373 0.00000 340 4.4681 0.00000 341 4.5137 0.00000 342 4.5322 0.00000 343 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-0.007264 -0.014180 -0.038076 7.38413 5.06762 5.85132 0.054338 0.048171 0.059074 2.36811 15.20923 9.33614 0.017015 -0.092035 -0.022857 2.33399 1.71315 10.00983 0.036342 0.153071 -0.004851 7.02664 11.26184 10.11481 -0.062847 -0.023130 -0.096269 7.48029 5.84131 8.67257 -0.042797 0.041617 -0.170865 0.76942 11.09418 6.10206 -0.028991 -0.028415 -0.043746 0.66567 5.20537 5.93627 -0.006610 0.004891 0.021970 3.23140 7.68714 2.66390 -0.003047 -0.015242 -0.046799 4.11585 4.32154 1.41737 0.079431 0.010991 0.039476 3.91924 11.88310 1.66134 -0.018048 -0.011014 0.033445 8.17357 4.67171 1.28070 -0.008464 -0.095283 -0.068120 8.61611 10.09858 1.22075 -0.165855 0.031715 -0.019265 0.95690 5.43526 1.38698 0.042215 -0.049171 0.066356 0.98736 11.53585 1.19839 0.010154 0.038341 -0.053382 8.81710 7.01477 1.45436 0.003979 0.021808 0.028454 1.16270 9.22277 1.91639 0.140091 -0.091535 -0.038397 3.83916 1.86340 1.16526 -0.025815 -0.064589 0.052382 3.85294 14.24444 1.52362 0.068898 -0.097306 -0.011982 6.00235 2.92085 1.75201 0.024249 -0.026876 -0.043845 6.08510 13.12693 1.59061 -0.108076 0.002337 0.031032 9.13583 5.48702 3.37513 -0.014231 0.012972 -0.053384 0.06443 10.80351 3.31880 -0.036470 0.022712 0.151794 4.17017 2.83237 3.38266 -0.006843 -0.044749 0.017441 4.67490 13.22667 3.57835 -0.042674 -0.004186 0.045191 8.01676 0.84793 0.46304 0.010591 0.023123 -0.022985 4.96556 -1.55210 10.05708 -0.009994 0.072570 -0.087126 0.90324 2.92165 4.21102 -0.022515 -0.022394 -0.016166 1.16802 13.32769 4.22882 -0.017678 0.075975 -0.069171 6.27539 6.62277 0.31778 0.030505 0.135854 -0.012811 5.71315 9.19439 0.34771 -0.038599 0.002972 -0.006765 1.43479 0.70546 -0.19677 0.014094 -0.047446 0.033943 0.98114 14.33399 0.52466 -0.024944 0.026079 -0.027328 7.52775 2.76672 3.96388 0.041763 0.059550 0.051493 7.86735 13.34715 3.69493 -0.038370 0.067570 -0.030460 5.21749 0.07625 7.97132 0.037857 0.021860 0.017367 -0.29449 7.98545 8.28766 -0.026433 0.007892 0.015178 0.22141 7.31753 9.64351 0.022700 -0.008687 -0.098618 3.39389 8.00365 0.79774 0.109256 0.013211 0.078936 3.37588 7.10743 -0.48960 -0.003012 -0.101668 -0.101368 6.85345 10.56462 4.76757 -0.036760 0.004292 0.021588 6.84810 5.56105 5.17626 -0.012555 -0.019206 0.096512 7.78405 10.18101 5.99307 -0.012547 0.011916 0.018961 7.47753 5.58952 6.68979 -0.060946 -0.079227 0.120454 2.55908 15.08209 8.36411 0.021360 -0.077122 0.080776 2.31218 0.73362 9.74457 0.045334 -0.145134 0.009642 1.49352 14.75252 9.41104 -0.021173 0.084382 -0.089109 1.89157 1.76096 10.87302 0.026216 0.036965 -0.023557 7.86952 11.33516 9.58207 0.006148 0.002521 0.057828 8.12721 5.10445 8.76698 0.041923 -0.057689 0.003510 6.53438 10.49409 9.69447 -0.001422 0.008042 0.030950 6.61758 5.45849 8.94144 -0.038881 -0.015244 -0.057477 0.92784 10.12491 6.01330 -0.028252 0.002648 0.019651 0.32831 6.11725 6.05155 0.019561 -0.005538 0.001387 0.46325 11.26094 7.03301 -0.023738 0.012608 0.052910 1.15711 4.98994 6.77379 -0.004949 0.023933 -0.002763 2.65988 8.32047 3.14441 0.046670 0.077256 -0.044765 4.14704 7.95887 2.94850 -0.040861 -0.068219 -0.007315 7.33823 1.44298 0.84035 0.013807 0.052743 0.002874 7.59637 -0.02891 0.46290 -0.008217 0.022506 -0.023166 5.20226 -0.83499 9.37953 0.050120 0.006535 -0.058479 3.97469 -1.54190 9.99810 -0.025778 0.007450 0.064393 1.51812 2.61800 4.93559 -0.045592 -0.005880 -0.023599 1.75484 13.60566 4.99617 -0.030455 0.009580 -0.039954 0.73729 2.08996 3.68894 -0.032332 0.039644 0.029645 0.90987 14.21637 3.82365 0.002937 -0.035266 -0.012007 5.84860 7.53676 0.40896 0.094194 -0.110840 -0.029008 5.10207 9.75559 0.86453 -0.007631 0.104076 0.098716 7.22957 6.85489 0.44198 -0.042889 -0.079505 -0.017359 6.59259 9.51748 0.63528 0.079406 0.077193 -0.013696 0.59334 1.14451 0.04867 -0.024933 -0.080303 0.063344 0.26244 14.47883 1.17197 0.009264 0.038655 -0.031009 2.15309 1.13752 0.31555 0.019740 0.097356 0.009472 1.23360 15.29720 0.24235 0.037751 0.036428 -0.031294 7.41115 1.83215 4.27164 0.014511 -0.023728 0.018681 7.66626 14.26476 4.00270 -0.005380 -0.041323 -0.046055 6.97987 2.84317 3.13574 -0.003523 -0.004758 -0.045535 7.28339 13.19011 2.90207 -0.037271 -0.013505 0.007321 6.00453 -0.02184 7.39011 -0.033040 0.022701 0.041843 4.47939 -0.25778 7.41237 -0.033447 -0.017638 -0.072752 ----------------------------------------------------------------------------------- total drift: 0.045009 -0.052196 -0.125532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8175334850 eV energy without entropy= -678.8175334850 energy(sigma->0) = -678.81753348 d Force = 0.3370408E-01[ 0.222E-01, 0.452E-01] d Energy = 0.3514760E-01-0.144E-02 d Force =-0.4860691E+02[-0.484E+02,-0.488E+02] d Ewald =-0.4860676E+02-0.144E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035148 1 .order -0.033704 -0.045193 -0.022215 (g-gl).g = 0.119E+00 g.g = 0.124E+00 gl.gl = 0.103E+00 g(Force) = 0.124E+00 g(Stress)= 0.000E+00 ortho = 0.150E-01 gamma = 1.15849 trial = 0.31988 opt step = 0.51268 (harmonic = 0.62915) maximal distance =0.02755070 next E = -678.824544 (d E = -0.04216) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7758728E-02 (-0.7902963E+00) number of electron 559.9999971 magnetization augmentation part 34.7776715 magnetization free energy = -0.669418271677E+03 energy without entropy= -0.669418271677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1640322E-01 (-0.1811369E-01) number of electron 559.9999971 magnetization augmentation part 34.7784519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 0.9101 free energy = -0.669434674899E+03 energy without entropy= -0.669434674899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8143129E-03 (-0.3839571E-03) number of electron 559.9999971 magnetization augmentation part 34.7779589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 1.0480 1.7537 free energy = -0.669433860586E+03 energy without entropy= -0.669433860586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2358075E-03 (-0.3166940E-03) number of electron 559.9999971 magnetization augmentation part 34.7777257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 2.0257 0.9301 0.9301 free energy = -0.669433624779E+03 energy without entropy= -0.669433624779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9412935E-05 (-0.6033693E-04) number of electron 559.9999971 magnetization augmentation part 34.7777257 magnetization free energy = -0.669433615366E+03 energy without entropy= -0.669433615366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9587 2 -38.8219 3 -38.5048 4 -38.4263 5 -38.2579 6 -38.5369 7 -38.6165 8 -38.7629 9 -42.6818 10 -42.7489 11 -43.5719 12 -43.1766 13 -44.5554 14 -43.4086 15 -43.4149 16 -43.2136 17 -98.2786 18 -97.9438 19 -98.1893 20 -98.1231 21 -99.2309 22 -98.7671 23 -97.9530 24 -98.0243 25 -97.5702 26 -96.9151 27 -96.7498 28 -97.1965 29 -96.6575 30 -96.4718 31 -97.3869 32 -96.7217 33 -78.0071 34 -77.3867 35 -77.8447 36 -77.7007 37 -78.1104 38 -77.3647 39 -77.5923 40 -77.5311 41 -77.5313 42 -77.9908 43 -78.0172 44 -78.0700 45 -77.9660 46 -77.7375 47 -77.5967 48 -77.5545 49 -79.3987 50 -80.3713 51 -78.7290 52 -78.6765 53 -78.6827 54 -79.0701 55 -78.6617 56 -77.4847 57 -78.7652 58 -78.9627 59 -79.2392 60 -77.6798 61 -77.8057 62 -78.9017 63 -77.9392 64 -78.7639 65 -78.5003 66 -78.9237 67 -78.5616 68 -77.4231 69 -77.6864 70 -77.8620 71 -77.5883 72 -78.7741 73 -78.3770 74 -77.4533 75 -77.5582 76 -77.5879 77 -78.7701 78 -78.6213 79 -78.7119 80 -79.1230 81 -78.7318 82 -78.0781 83 -78.5693 84 -78.3839 85 -78.6391 86 -78.3413 87 -42.0440 88 -43.3033 89 -43.6270 90 -44.1867 91 -42.0160 92 -42.1397 93 -42.0903 94 -41.9554 95 -41.9514 96 -41.8034 97 -42.0109 98 -43.1704 99 -41.9046 100 -41.1137 101 -41.7798 102 -41.2072 103 -42.3822 104 -42.7120 105 -41.9768 106 -42.1692 107 -43.0262 108 -42.4580 109 -41.3758 110 -41.7051 111 -41.6399 112 -42.1548 113 -41.9928 114 -41.9454 115 -41.8730 116 -41.7724 117 -42.1384 118 -42.4382 119 -42.7431 120 -42.3612 121 -41.7237 122 -42.4538 123 -41.5705 124 -40.9323 125 -41.7967 126 -42.1259 127 -41.6060 128 -41.7442 129 -41.9657 130 -41.9927 E-fermi : -3.5314 XC(G=0): -4.1793 alpha+bet : -3.3226 Fermi energy: -3.5313514199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7069 2.00000 2 -31.5512 2.00000 3 -31.5006 2.00000 4 -31.3405 2.00000 5 -31.2521 2.00000 6 -31.2463 2.00000 7 -31.1458 2.00000 8 -31.0008 2.00000 9 -27.6593 2.00000 10 -27.1676 2.00000 11 -26.6496 2.00000 12 -26.5879 2.00000 13 -26.4937 2.00000 14 -26.3975 2.00000 15 -26.3898 2.00000 16 -26.3077 2.00000 17 -25.0572 2.00000 18 -23.9225 2.00000 19 -23.8890 2.00000 20 -23.8753 2.00000 21 -23.7860 2.00000 22 -23.7376 2.00000 23 -23.6457 2.00000 24 -23.5115 2.00000 25 -23.4945 2.00000 26 -23.4685 2.00000 27 -23.3273 2.00000 28 -23.3139 2.00000 29 -23.3020 2.00000 30 -23.2871 2.00000 31 -23.2705 2.00000 32 -23.2690 2.00000 33 -23.2445 2.00000 34 -23.1825 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2.00000 85 -14.7644 2.00000 86 -14.7464 2.00000 87 -14.7399 2.00000 88 -14.7077 2.00000 89 -14.6617 2.00000 90 -14.6524 2.00000 91 -14.6364 2.00000 92 -14.5474 2.00000 93 -14.5120 2.00000 94 -14.4758 2.00000 95 -13.2880 2.00000 96 -13.1463 2.00000 97 -12.8368 2.00000 98 -12.5750 2.00000 99 -12.4980 2.00000 100 -12.3809 2.00000 101 -12.0958 2.00000 102 -11.9846 2.00000 103 -11.9488 2.00000 104 -11.8099 2.00000 105 -11.7030 2.00000 106 -11.5927 2.00000 107 -11.5313 2.00000 108 -11.4937 2.00000 109 -11.4185 2.00000 110 -11.4109 2.00000 111 -11.1684 2.00000 112 -11.1177 2.00000 113 -11.0861 2.00000 114 -11.0773 2.00000 115 -11.0002 2.00000 116 -10.9614 2.00000 117 -10.9463 2.00000 118 -10.9355 2.00000 119 -10.9156 2.00000 120 -10.8650 2.00000 121 -10.8126 2.00000 122 -10.7298 2.00000 123 -10.6321 2.00000 124 -10.5716 2.00000 125 -10.5562 2.00000 126 -10.4989 2.00000 127 -10.4536 2.00000 128 -10.2884 2.00000 129 -10.2181 2.00000 130 -10.2012 2.00000 131 -10.0926 2.00000 132 -10.0253 2.00000 133 -9.9109 2.00000 134 -9.8207 2.00000 135 -9.7107 2.00000 136 -9.7018 2.00000 137 -9.6454 2.00000 138 -9.6141 2.00000 139 -9.5897 2.00000 140 -9.5606 2.00000 141 -9.4629 2.00000 142 -9.3567 2.00000 143 -9.3009 2.00000 144 -9.2646 2.00000 145 -9.2282 2.00000 146 -9.1928 2.00000 147 -9.1680 2.00000 148 -9.1305 2.00000 149 -9.1168 2.00000 150 -9.0216 2.00000 151 -9.0104 2.00000 152 -8.9633 2.00000 153 -8.8761 2.00000 154 -8.8319 2.00000 155 -8.8027 2.00000 156 -8.7063 2.00000 157 -8.6866 2.00000 158 -8.5874 2.00000 159 -8.4318 2.00000 160 -8.2925 2.00000 161 -8.2114 2.00000 162 -8.1937 2.00000 163 -8.1237 2.00000 164 -8.0002 2.00000 165 -7.9375 2.00000 166 -7.7211 2.00000 167 -7.5641 2.00000 168 -7.5301 2.00000 169 -7.3976 2.00000 170 -7.3148 2.00000 171 -7.2869 2.00000 172 -7.2743 2.00000 173 -7.2252 2.00000 174 -7.2012 2.00000 175 -7.1231 2.00000 176 -7.1159 2.00000 177 -7.0425 2.00000 178 -7.0047 2.00000 179 -6.9360 2.00000 180 -6.9159 2.00000 181 -6.8512 2.00000 182 -6.8326 2.00000 183 -6.7915 2.00000 184 -6.7771 2.00000 185 -6.7286 2.00000 186 -6.7063 2.00000 187 -6.6177 2.00000 188 -6.5791 2.00000 189 -6.5599 2.00000 190 -6.5424 2.00000 191 -6.5270 2.00000 192 -6.4571 2.00000 193 -6.4414 2.00000 194 -6.4243 2.00000 195 -6.3843 2.00000 196 -6.3433 2.00000 197 -6.3278 2.00000 198 -6.2953 2.00000 199 -6.2597 2.00000 200 -6.2371 2.00000 201 -6.2141 2.00000 202 -6.1915 2.00000 203 -6.1686 2.00000 204 -6.1606 2.00000 205 -6.1338 2.00000 206 -6.1235 2.00000 207 -6.0881 2.00000 208 -6.0399 2.00000 209 -6.0137 2.00000 210 -5.9875 2.00000 211 -5.9693 2.00000 212 -5.9530 2.00000 213 -5.9036 2.00000 214 -5.8844 2.00000 215 -5.8459 2.00000 216 -5.8282 2.00000 217 -5.7964 2.00000 218 -5.7343 2.00000 219 -5.7173 2.00000 220 -5.6696 2.00000 221 -5.6287 2.00000 222 -5.6244 2.00000 223 -5.5934 2.00000 224 -5.5877 2.00000 225 -5.5478 2.00000 226 -5.5342 2.00000 227 -5.5309 2.00000 228 -5.4866 2.00000 229 -5.4628 2.00000 230 -5.4385 2.00000 231 -5.4218 2.00000 232 -5.3974 2.00000 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-.333E+02 -.605E+02 -.171E+02 0.286E+02 0.614E+01 0.264E+01 0.449E+01 0.766E-03 0.140E-02 0.959E-03 ----------------------------------------------------------------------------------------------- 0.105E+03 0.590E+01 -.737E+02 -.121E-12 -.568E-13 -.295E-11 -.104E+03 -.599E+01 0.734E+02 -.623E-03 0.217E-01 0.254E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24565 8.32610 3.70366 0.009686 0.000399 0.015550 5.24646 7.87439 6.30613 0.014326 0.050851 0.033610 5.80252 13.07151 5.95194 0.009669 0.024168 -0.001051 5.60486 2.86868 6.41787 -0.002464 0.033922 -0.001225 0.07942 -0.08289 6.24726 0.031537 0.011337 -0.023274 3.75438 0.03081 3.66621 0.003673 0.037075 -0.022169 2.74273 5.13232 3.93979 0.010840 -0.032997 -0.028273 3.03297 11.17593 4.41499 -0.049300 -0.012116 -0.007484 9.12649 12.15186 4.79686 -0.018470 0.026726 -0.016700 8.87006 3.93339 4.98008 0.000246 0.010656 0.026766 2.27946 12.99367 1.13985 -0.032255 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0.048171 -0.042163 7.41213 1.83288 4.27027 0.012853 -0.031357 0.020951 7.66574 14.26453 4.00178 -0.021189 0.045709 -0.012992 6.98054 2.84648 3.13607 0.005831 -0.014352 -0.030081 7.28175 13.19086 2.90349 -0.029512 -0.016270 0.016472 6.00911 -0.02001 7.39358 -0.114845 0.030516 0.092594 4.48294 -0.25603 7.41328 -0.091667 -0.046017 -0.125712 ----------------------------------------------------------------------------------- total drift: 0.076436 -0.066146 -0.077521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8280252283 eV energy without entropy= -678.8280252283 energy(sigma->0) = -678.82802523 d Force = 0.1017769E-01[ 0.697E-02, 0.134E-01] d Energy = 0.1049174E-01-0.314E-03 d Force =-0.2909121E+02[-0.290E+02,-0.292E+02] d Ewald =-0.2909116E+02-0.475E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6941048E-01 (-0.3150547E+01) number of electron 559.9999964 magnetization augmentation part 34.7859333 magnetization free energy = -0.669364214294E+03 energy without entropy= -0.669364214294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6572536E-01 (-0.7276557E-01) number of electron 559.9999964 magnetization augmentation part 34.7896857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 0.9028 free energy = -0.669429939654E+03 energy without entropy= -0.669429939654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3381634E-02 (-0.1553022E-02) number of electron 559.9999964 magnetization augmentation part 34.7865807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 1.0515 1.7203 free energy = -0.669426558020E+03 energy without entropy= -0.669426558020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1073832E-02 (-0.1306502E-02) number of electron 559.9999964 magnetization augmentation part 34.7850758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.9994 0.9283 0.9283 free energy = -0.669425484188E+03 energy without entropy= -0.669425484188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1136265E-03 (-0.2417359E-03) number of electron 559.9999964 magnetization augmentation part 34.7853188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.4590 1.0005 1.0005 0.8577 free energy = -0.669425370562E+03 energy without entropy= -0.669425370562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6359073E-04 (-0.7822729E-04) number of electron 559.9999964 magnetization augmentation part 34.7853188 magnetization free energy = -0.669425434153E+03 energy without entropy= -0.669425434153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9598 2 -38.8401 3 -38.4992 4 -38.4291 5 -38.2489 6 -38.5175 7 -38.6119 8 -38.7545 9 -42.6949 10 -42.7410 11 -43.5576 12 -43.1622 13 -44.5270 14 -43.4299 15 -43.4321 16 -43.2010 17 -98.2727 18 -97.9442 19 -98.2029 20 -98.1366 21 -99.2135 22 -98.7710 23 -97.9441 24 -98.0143 25 -97.5686 26 -96.9254 27 -96.7244 28 -97.1934 29 -96.6469 30 -96.4613 31 -97.3920 32 -96.7186 33 -77.9569 34 -77.3806 35 -77.8628 36 -77.6890 37 -78.1234 38 -77.3745 39 -77.5780 40 -77.5261 41 -77.5438 42 -78.0202 43 -78.0718 44 -78.0814 45 -77.9293 46 -77.7384 47 -77.6302 48 -77.5803 49 -79.4037 50 -80.3691 51 -78.7370 52 -78.6519 53 -78.6747 54 -79.0842 55 -78.6788 56 -77.5573 57 -78.7788 58 -78.9555 59 -79.2389 60 -77.6899 61 -77.8289 62 -78.9181 63 -77.9363 64 -78.7180 65 -78.5055 66 -78.9154 67 -78.5380 68 -77.3838 69 -77.6387 70 -77.8650 71 -77.5974 72 -78.7589 73 -78.4173 74 -77.4541 75 -77.5356 76 -77.5925 77 -78.7341 78 -78.6082 79 -78.7174 80 -79.1517 81 -78.7392 82 -78.0714 83 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0.102056 -0.108805 5.42856 9.67171 8.61847 0.076480 -0.028797 0.086594 3.49202 6.78300 8.32131 0.021286 0.127016 0.012164 3.02139 9.95166 8.46675 -0.298649 -0.045585 0.014569 2.34171 4.67252 8.12233 -0.127329 -0.047001 0.011630 8.72553 13.37802 6.42890 0.060232 -0.051447 0.168060 8.61190 2.59329 6.50010 0.040684 -0.034999 0.031353 4.45985 10.67338 6.63299 -0.070700 -0.046925 -0.208609 3.98705 5.33227 6.43992 0.054851 -0.016112 -0.161120 0.48624 7.91555 8.92879 -0.033949 0.029276 -0.108277 2.86705 7.76437 -0.01508 -0.016852 -0.024554 0.084135 7.55648 10.93084 5.37073 0.024575 -0.047333 0.007964 7.38572 5.06580 5.85769 0.111268 0.079561 0.231968 2.36034 15.20789 9.33183 0.094022 0.075684 0.280891 2.34073 1.72909 10.00930 -0.045950 0.048091 0.189334 7.02535 11.26408 10.11344 -0.158732 -0.117633 -0.041547 7.47674 5.83051 8.63178 0.144922 0.144969 -0.278062 0.76783 11.09186 6.10370 -0.119168 0.143695 0.191559 0.66236 5.20421 5.94220 0.037886 0.047082 0.119703 3.22917 7.67615 2.66340 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0.008098 0.90387 14.21617 3.82379 0.017384 -0.029064 -0.002493 5.85244 7.53729 0.40574 -0.006837 0.097756 -0.001249 5.10814 9.75010 0.87553 -0.090568 0.162314 0.154602 7.23066 6.85736 0.43527 0.019242 -0.044896 -0.016283 6.59017 9.51338 0.63148 0.262539 0.136792 0.033031 0.59669 1.14223 0.05521 -0.434923 0.139440 0.187786 0.25160 14.48438 1.15702 0.170369 -0.011340 -0.165843 2.15135 1.13562 0.31538 0.055587 0.138391 0.039065 1.23935 15.29676 0.24280 0.040820 0.072572 -0.062872 7.41408 1.83434 4.26753 0.009660 -0.045509 0.025377 7.66472 14.26406 3.99993 -0.053981 0.225131 0.055768 6.98190 2.85309 3.13673 0.026024 -0.033226 0.003012 7.27848 13.19235 2.90635 -0.014463 -0.022288 0.034261 6.01826 -0.01637 7.40052 -0.282075 0.046317 0.194708 4.49005 -0.25254 7.41509 -0.208146 -0.103312 -0.231533 ----------------------------------------------------------------------------------- total drift: 0.130871 -0.058825 -0.087778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8256625976 eV energy without entropy= -678.8256625976 energy(sigma->0) = -678.82566260 d Force =-0.3716096E-02[-0.214E-01, 0.139E-01] d Energy =-0.2362631E-02-0.135E-02 d Force =-0.5772328E+02[-0.574E+02,-0.580E+02] d Ewald =-0.5772274E+02-0.535E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1290190E-01 (-0.1152083E+01) number of electron 559.9999973 magnetization augmentation part 34.7822885 magnetization free energy = -0.669412468664E+03 energy without entropy= -0.669412468664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2361737E-01 (-0.2621477E-01) number of electron 559.9999973 magnetization augmentation part 34.7836879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 0.8901 free energy = -0.669436086032E+03 energy without entropy= -0.669436086032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1229417E-02 (-0.5691946E-03) number of electron 559.9999973 magnetization augmentation part 34.7816420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 1.0718 1.6531 free energy = -0.669434856615E+03 energy without entropy= -0.669434856615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3703845E-03 (-0.4823764E-03) number of electron 559.9999973 magnetization augmentation part 34.7807231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.9637 0.9376 0.9376 free energy = -0.669434486231E+03 energy without entropy= -0.669434486231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3675737E-04 (-0.8925238E-04) number of electron 559.9999973 magnetization augmentation part 34.7807231 magnetization free energy = -0.669434449473E+03 energy without entropy= -0.669434449473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9600 2 -38.8349 3 -38.5003 4 -38.4289 5 -38.2507 6 -38.5234 7 -38.6125 8 -38.7592 9 -42.6894 10 -42.7439 11 -43.5642 12 -43.1708 13 -44.5375 14 -43.4225 15 -43.4224 16 -43.2060 17 -98.2755 18 -97.9435 19 -98.1962 20 -98.1351 21 -99.2242 22 -98.7674 23 -97.9475 24 -98.0186 25 -97.5723 26 -96.9230 27 -96.7374 28 -97.1939 29 -96.6519 30 -96.4652 31 -97.3893 32 -96.7224 33 -77.9876 34 -77.3918 35 -77.8522 36 -77.6980 37 -78.1147 38 -77.3688 39 -77.5861 40 -77.5317 41 -77.5409 42 -78.0069 43 -78.0413 44 -78.0800 45 -77.9489 46 -77.7374 47 -77.6110 48 -77.5689 49 -79.4067 50 -80.3655 51 -78.7354 52 -78.6723 53 -78.6748 54 -79.0777 55 -78.6704 56 -77.5218 57 -78.7712 58 -78.9600 59 -79.2392 60 -77.6838 61 -77.8150 62 -78.9048 63 -77.9355 64 -78.7439 65 -78.5001 66 -78.9175 67 -78.5557 68 -77.4038 69 -77.6665 70 -77.8628 71 -77.5873 72 -78.7671 73 -78.3920 74 -77.4498 75 -77.5504 76 -77.5934 77 -78.7466 78 -78.6141 79 -78.7113 80 -79.1346 81 -78.7371 82 -78.0711 83 -78.5688 84 -78.3830 85 -78.6424 86 -78.3396 87 -42.0436 88 -43.3186 89 -43.6161 90 -44.1809 91 -42.0263 92 -42.1486 93 -42.0878 94 -41.9243 95 -41.9666 96 -41.8073 97 -42.0050 98 -43.1576 99 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101919.30734101034.49075************ 529.80144 3.77925 503.70602 Hartree111073.82493110400.32652************ 344.02961 -43.40888 326.86653 E(xc) -2506.41891 -2506.86242 -2506.64443 0.08571 0.70840 1.73609 Local ************************207120.91827 -871.53726 81.99597 -794.63926 n-local -667.69673 -680.17618 -680.10787 6.28884 -0.98633 0.67642 augment 155.01427 158.20853 162.74761 -0.11886 -2.14409 -1.70062 Kinetic 10186.70429 10240.45929 10274.63267 -10.69911 -40.34719 -37.83664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.77535 -10.11728 -8.04042 0.16272 0.09582 0.47943 ------------------------------------------------------------------------------------- Total -0.84788 -1.69315 -3.60588 -1.98691 -0.30704 -0.71204 in kB -0.38312 -0.76506 -1.62934 -0.89780 -0.13874 -0.32174 external pressure = -0.93 kB 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0.63302 0.187092 0.112553 0.014175 0.59534 1.14315 0.05257 -0.264850 0.048877 0.136417 0.25597 14.48214 1.16305 0.104268 0.009611 -0.111681 2.15205 1.13639 0.31545 0.041272 0.122314 0.027982 1.23703 15.29694 0.24262 0.039934 0.059305 -0.050490 7.41290 1.83346 4.26919 0.011550 -0.036994 0.022963 7.66534 14.26434 4.00105 -0.034333 0.116601 0.014640 6.98108 2.84909 3.13633 0.013848 -0.021455 -0.016251 7.28046 13.19144 2.90462 -0.025390 -0.018362 0.022868 6.01272 -0.01858 7.39632 -0.181939 0.037071 0.134605 4.48574 -0.25465 7.41399 -0.137422 -0.068293 -0.166726 ----------------------------------------------------------------------------------- total drift: 0.132270 -0.066751 -0.124586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8311729207 eV energy without entropy= -678.8311729207 energy(sigma->0) = -678.83117292 d Force = 0.6071089E-02[-0.789E-03, 0.129E-01] d Energy = 0.5510323E-02 0.561E-03 d Force = 0.3486585E+02[ 0.350E+02, 0.348E+02] d Ewald = 0.3486572E+02 0.127E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1081309E-01 (-0.1584056E+01) number of electron 559.9999959 magnetization augmentation part 34.7790097 magnetization free energy = -0.669423673140E+03 energy without entropy= -0.669423673140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3224993E-01 (-0.3562052E-01) number of electron 559.9999959 magnetization augmentation part 34.7825437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 0.8615 free energy = -0.669455923072E+03 energy without entropy= -0.669455923072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1496941E-02 (-0.7389964E-03) number of electron 559.9999959 magnetization augmentation part 34.7810095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 1.0740 1.5691 free energy = -0.669454426131E+03 energy without entropy= -0.669454426131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5832232E-03 (-0.6193129E-03) number of electron 559.9999959 magnetization augmentation part 34.7793513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 1.9453 0.9127 0.9127 free energy = -0.669453842907E+03 energy without entropy= -0.669453842907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4377795E-04 (-0.1134282E-03) number of electron 559.9999959 magnetization augmentation part 34.7796734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.4575 0.9995 0.9995 0.8392 free energy = -0.669453799130E+03 energy without entropy= -0.669453799130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1870900E-04 (-0.3561256E-04) number of electron 559.9999959 magnetization augmentation part 34.7796734 magnetization free energy = -0.669453817839E+03 energy without entropy= -0.669453817839E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9538 2 -38.8345 3 -38.5005 4 -38.4265 5 -38.2518 6 -38.5217 7 -38.6079 8 -38.7460 9 -42.6871 10 -42.7378 11 -43.5610 12 -43.1612 13 -44.5319 14 -43.4197 15 -43.4125 16 -43.2158 17 -98.2764 18 -97.9423 19 -98.2022 20 -98.1426 21 -99.2161 22 -98.7757 23 -97.9436 24 -98.0100 25 -97.5619 26 -96.9176 27 -96.7343 28 -97.1903 29 -96.6454 30 -96.4588 31 -97.3841 32 -96.7109 33 -78.0020 34 -77.4120 35 -77.8406 36 -77.7076 37 -78.1315 38 -77.3646 39 -77.5933 40 -77.5326 41 -77.5445 42 -78.0316 43 -78.0376 44 -78.0672 45 -77.9413 46 -77.7230 47 -77.6107 48 -77.5695 49 -79.4045 50 -80.3656 51 -78.7276 52 -78.6444 53 -78.6845 54 -79.0816 55 -78.6807 56 -77.5676 57 -78.7685 58 -78.9540 59 -79.2376 60 -77.6761 61 -77.8061 62 -78.8769 63 -77.9453 64 -78.7428 65 -78.5126 66 -78.9200 67 -78.5556 68 -77.4141 69 -77.6650 70 -77.8508 71 -77.5791 72 -78.7712 73 -78.3860 74 -77.4456 75 -77.5381 76 -77.5938 77 -78.7392 78 -78.6066 79 -78.7185 80 -79.1448 81 -78.7312 82 -78.0759 83 -78.5700 84 -78.3760 85 -78.6411 86 -78.3378 87 -42.0321 88 -43.3187 89 -43.6017 90 -44.1580 91 -42.0257 92 -42.1437 93 -42.0706 94 -41.8656 95 -41.9926 96 -41.8007 97 -42.0104 98 -43.1633 99 -41.9297 100 -41.1622 101 -41.8112 102 -41.2806 103 -42.3939 104 -42.7066 105 -41.9571 106 -42.1553 107 -43.0073 108 -42.4726 109 -41.3745 110 -41.7089 111 -41.6226 112 -42.1116 113 -41.9860 114 -41.9578 115 -41.8644 116 -41.7914 117 -42.2006 118 -42.4339 119 -42.7918 120 -42.3656 121 -41.7371 122 -42.4516 123 -41.5794 124 -40.9308 125 -41.7827 126 -42.1519 127 -41.5889 128 -41.7607 129 -41.9608 130 -41.9842 E-fermi : -3.5303 XC(G=0): -4.1703 alpha+bet : -3.3226 Fermi energy: -3.5303014363 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3475 2.00000 53 -22.2934 2.00000 54 -22.2577 2.00000 55 -22.2292 2.00000 56 -22.2127 2.00000 57 -22.1978 2.00000 58 -22.1298 2.00000 59 -22.1188 2.00000 60 -21.8814 2.00000 61 -21.8785 2.00000 62 -21.8742 2.00000 63 -17.1977 2.00000 64 -17.1172 2.00000 65 -16.8791 2.00000 66 -16.6527 2.00000 67 -16.4306 2.00000 68 -16.3661 2.00000 69 -16.2399 2.00000 70 -16.0951 2.00000 71 -15.2362 2.00000 72 -15.2344 2.00000 73 -15.1628 2.00000 74 -15.1255 2.00000 75 -15.0876 2.00000 76 -15.0462 2.00000 77 -15.0109 2.00000 78 -14.9939 2.00000 79 -14.9420 2.00000 80 -14.8848 2.00000 81 -14.8527 2.00000 82 -14.8228 2.00000 83 -14.8173 2.00000 84 -14.7600 2.00000 85 -14.7551 2.00000 86 -14.7360 2.00000 87 -14.7294 2.00000 88 -14.6939 2.00000 89 -14.6601 2.00000 90 -14.6526 2.00000 91 -14.6364 2.00000 92 -14.5410 2.00000 93 -14.5047 2.00000 94 -14.4684 2.00000 95 -13.2792 2.00000 96 -13.1386 2.00000 97 -12.8039 2.00000 98 -12.5739 2.00000 99 -12.5144 2.00000 100 -12.3946 2.00000 101 -12.0850 2.00000 102 -11.9718 2.00000 103 -11.9469 2.00000 104 -11.8104 2.00000 105 -11.7161 2.00000 106 -11.5761 2.00000 107 -11.5739 2.00000 108 -11.4876 2.00000 109 -11.4151 2.00000 110 -11.4048 2.00000 111 -11.1726 2.00000 112 -11.1299 2.00000 113 -11.0940 2.00000 114 -11.0690 2.00000 115 -10.9988 2.00000 116 -10.9716 2.00000 117 -10.9381 2.00000 118 -10.9253 2.00000 119 -10.8986 2.00000 120 -10.8558 2.00000 121 -10.8245 2.00000 122 -10.7256 2.00000 123 -10.6309 2.00000 124 -10.5812 2.00000 125 -10.5643 2.00000 126 -10.4856 2.00000 127 -10.4435 2.00000 128 -10.3173 2.00000 129 -10.2462 2.00000 130 -10.2193 2.00000 131 -10.0847 2.00000 132 -10.0261 2.00000 133 -9.9177 2.00000 134 -9.8246 2.00000 135 -9.7171 2.00000 136 -9.7062 2.00000 137 -9.6516 2.00000 138 -9.6064 2.00000 139 -9.5877 2.00000 140 -9.5701 2.00000 141 -9.4633 2.00000 142 -9.3555 2.00000 143 -9.2916 2.00000 144 -9.2721 2.00000 145 -9.2219 2.00000 146 -9.1840 2.00000 147 -9.1774 2.00000 148 -9.1313 2.00000 149 -9.1163 2.00000 150 -9.0186 2.00000 151 -9.0016 2.00000 152 -8.9675 2.00000 153 -8.8765 2.00000 154 -8.8317 2.00000 155 -8.8059 2.00000 156 -8.7113 2.00000 157 -8.6970 2.00000 158 -8.5883 2.00000 159 -8.4191 2.00000 160 -8.2959 2.00000 161 -8.2105 2.00000 162 -8.1946 2.00000 163 -8.1365 2.00000 164 -8.0146 2.00000 165 -7.9266 2.00000 166 -7.7245 2.00000 167 -7.5574 2.00000 168 -7.5378 2.00000 169 -7.3979 2.00000 170 -7.3130 2.00000 171 -7.2822 2.00000 172 -7.2703 2.00000 173 -7.2248 2.00000 174 -7.1985 2.00000 175 -7.1356 2.00000 176 -7.1159 2.00000 177 -7.0393 2.00000 178 -7.0012 2.00000 179 -6.9342 2.00000 180 -6.9172 2.00000 181 -6.8531 2.00000 182 -6.8335 2.00000 183 -6.7985 2.00000 184 -6.7745 2.00000 185 -6.7372 2.00000 186 -6.7071 2.00000 187 -6.6187 2.00000 188 -6.5947 2.00000 189 -6.5707 2.00000 190 -6.5413 2.00000 191 -6.5284 2.00000 192 -6.4649 2.00000 193 -6.4464 2.00000 194 -6.4298 2.00000 195 -6.3925 2.00000 196 -6.3483 2.00000 197 -6.3352 2.00000 198 -6.2942 2.00000 199 -6.2609 2.00000 200 -6.2323 2.00000 201 -6.2166 2.00000 202 -6.1988 2.00000 203 -6.1667 2.00000 204 -6.1615 2.00000 205 -6.1360 2.00000 206 -6.1197 2.00000 207 -6.0862 2.00000 208 -6.0368 2.00000 209 -6.0208 2.00000 210 -5.9832 2.00000 211 -5.9714 2.00000 212 -5.9553 2.00000 213 -5.8972 2.00000 214 -5.8773 2.00000 215 -5.8389 2.00000 216 -5.8208 2.00000 217 -5.7937 2.00000 218 -5.7304 2.00000 219 -5.7100 2.00000 220 -5.6660 2.00000 221 -5.6358 2.00000 222 -5.6286 2.00000 223 -5.5931 2.00000 224 -5.5838 2.00000 225 -5.5515 2.00000 226 -5.5345 2.00000 227 -5.5246 2.00000 228 -5.4774 2.00000 229 -5.4638 2.00000 230 -5.4358 2.00000 231 -5.4194 2.00000 232 -5.3958 2.00000 233 -5.3138 2.00000 234 -5.3069 2.00000 235 -5.2330 2.00000 236 -5.1626 2.00000 237 -5.1155 2.00000 238 -5.0734 2.00000 239 -5.0030 2.00000 240 -4.9708 2.00000 241 -4.9676 2.00000 242 -4.8751 2.00000 243 -4.8590 2.00000 244 -4.8528 2.00000 245 -4.6995 2.00000 246 -4.6922 2.00000 247 -4.6655 2.00000 248 -4.6543 2.00000 249 -4.6373 2.00000 250 -4.6229 2.00000 251 -4.5854 2.00000 252 -4.5210 2.00000 253 -4.4867 2.00000 254 -4.4645 2.00000 255 -4.4458 2.00000 256 -4.4263 2.00000 257 -4.4086 2.00000 258 -4.3801 2.00000 259 -4.3771 2.00000 260 -4.3517 2.00000 261 -4.3369 2.00000 262 -4.3324 2.00000 263 -4.2713 2.00000 264 -4.2516 2.00000 265 -4.2381 2.00000 266 -4.2333 2.00000 267 -4.2015 2.00000 268 -4.1777 2.00000 269 -4.1396 2.00000 270 -4.0926 2.00000 271 -4.0818 2.00000 272 -4.0418 2.00000 273 -4.0295 2.00000 274 -3.9870 2.00000 275 -3.9718 2.00000 276 -3.9643 2.00000 277 -3.9578 2.00000 278 -3.9295 2.00000 279 -3.9104 2.00000 280 -3.8567 2.00000 281 0.3795 0.00000 282 1.0169 0.00000 283 1.3651 0.00000 284 1.5531 0.00000 285 1.6892 0.00000 286 1.8368 0.00000 287 1.9232 0.00000 288 2.0567 0.00000 289 2.3259 0.00000 290 2.5005 0.00000 291 2.5985 0.00000 292 2.7218 0.00000 293 2.7794 0.00000 294 2.8078 0.00000 295 2.9007 0.00000 296 2.9806 0.00000 297 3.0228 0.00000 298 3.0679 0.00000 299 3.1006 0.00000 300 3.1815 0.00000 301 3.2220 0.00000 302 3.2854 0.00000 303 3.3259 0.00000 304 3.3610 0.00000 305 3.3951 0.00000 306 3.4293 0.00000 307 3.4473 0.00000 308 3.4784 0.00000 309 3.5089 0.00000 310 3.5253 0.00000 311 3.6152 0.00000 312 3.6393 0.00000 313 3.6610 0.00000 314 3.6689 0.00000 315 3.7285 0.00000 316 3.7610 0.00000 317 3.7721 0.00000 318 3.8236 0.00000 319 3.9125 0.00000 320 3.9187 0.00000 321 3.9330 0.00000 322 3.9908 0.00000 323 4.0204 0.00000 324 4.0308 0.00000 325 4.0860 0.00000 326 4.0998 0.00000 327 4.1283 0.00000 328 4.1744 0.00000 329 4.1939 0.00000 330 4.2284 0.00000 331 4.2458 0.00000 332 4.2704 0.00000 333 4.2897 0.00000 334 4.3325 0.00000 335 4.3470 0.00000 336 4.3792 0.00000 337 4.4006 0.00000 338 4.4255 0.00000 339 4.4453 0.00000 340 4.4756 0.00000 341 4.5168 0.00000 342 4.5396 0.00000 343 4.5524 0.00000 344 4.5713 0.00000 345 4.6146 0.00000 346 4.6283 0.00000 347 4.6352 0.00000 348 4.6749 0.00000 349 4.6850 0.00000 350 4.7306 0.00000 351 4.7581 0.00000 352 4.7704 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7020 2.00000 2 -31.5638 2.00000 3 -31.4844 2.00000 4 -31.3322 2.00000 5 -31.2427 2.00000 6 -31.2361 2.00000 7 -31.1459 2.00000 8 -30.9944 2.00000 9 -27.6813 2.00000 10 -27.1525 2.00000 11 -26.6511 2.00000 12 -26.5856 2.00000 13 -26.5189 2.00000 14 -26.3901 2.00000 15 -26.3822 2.00000 16 -26.3015 2.00000 17 -25.0342 2.00000 18 -23.9262 2.00000 19 -23.9257 2.00000 20 -23.8775 2.00000 21 -23.7790 2.00000 22 -23.7316 2.00000 23 -23.6357 2.00000 24 -23.4979 2.00000 25 -23.4945 2.00000 26 -23.4784 2.00000 27 -23.3495 2.00000 28 -23.3201 2.00000 29 -23.3150 2.00000 30 -23.2945 2.00000 31 -23.2723 2.00000 32 -23.2409 2.00000 33 -23.2342 2.00000 34 -23.1944 2.00000 35 -23.1426 2.00000 36 -23.0956 2.00000 37 -23.0658 2.00000 38 -22.9775 2.00000 39 -22.9336 2.00000 40 -22.8770 2.00000 41 -22.7800 2.00000 42 -22.5846 2.00000 43 -22.5269 2.00000 44 -22.4802 2.00000 45 -22.4578 2.00000 46 -22.4441 2.00000 47 -22.4147 2.00000 48 -22.3987 2.00000 49 -22.3955 2.00000 50 -22.3769 2.00000 51 -22.3685 2.00000 52 -22.3416 2.00000 53 -22.2860 2.00000 54 -22.2636 2.00000 55 -22.2289 2.00000 56 -22.2082 2.00000 57 -22.1980 2.00000 58 -22.1313 2.00000 59 -22.1178 2.00000 60 -21.8823 2.00000 61 -21.8814 2.00000 62 -21.8745 2.00000 63 -17.2032 2.00000 64 -17.1173 2.00000 65 -16.8794 2.00000 66 -16.6427 2.00000 67 -16.4306 2.00000 68 -16.3684 2.00000 69 -16.2452 2.00000 70 -16.0846 2.00000 71 -15.2370 2.00000 72 -15.2349 2.00000 73 -15.1674 2.00000 74 -15.1249 2.00000 75 -15.0876 2.00000 76 -15.0463 2.00000 77 -15.0129 2.00000 78 -14.9948 2.00000 79 -14.9413 2.00000 80 -14.8848 2.00000 81 -14.8528 2.00000 82 -14.8224 2.00000 83 -14.8166 2.00000 84 -14.7621 2.00000 85 -14.7544 2.00000 86 -14.7371 2.00000 87 -14.7293 2.00000 88 -14.6988 2.00000 89 -14.6587 2.00000 90 -14.6541 2.00000 91 -14.6357 2.00000 92 -14.5407 2.00000 93 -14.5072 2.00000 94 -14.4626 2.00000 95 -13.2742 2.00000 96 -13.1431 2.00000 97 -12.7966 2.00000 98 -12.5603 2.00000 99 -12.5132 2.00000 100 -12.3930 2.00000 101 -12.0846 2.00000 102 -11.9749 2.00000 103 -11.9559 2.00000 104 -11.8109 2.00000 105 -11.7270 2.00000 106 -11.5759 2.00000 107 -11.5718 2.00000 108 -11.5012 2.00000 109 -11.4184 2.00000 110 -11.3886 2.00000 111 -11.1731 2.00000 112 -11.1287 2.00000 113 -11.0870 2.00000 114 -11.0708 2.00000 115 -11.0485 2.00000 116 -10.9833 2.00000 117 -10.9414 2.00000 118 -10.9244 2.00000 119 -10.9046 2.00000 120 -10.8656 2.00000 121 -10.8024 2.00000 122 -10.7385 2.00000 123 -10.6308 2.00000 124 -10.5862 2.00000 125 -10.5333 2.00000 126 -10.4836 2.00000 127 -10.4358 2.00000 128 -10.3486 2.00000 129 -10.2212 2.00000 130 -10.1957 2.00000 131 -10.0733 2.00000 132 -10.0071 2.00000 133 -9.9419 2.00000 134 -9.7781 2.00000 135 -9.7465 2.00000 136 -9.7277 2.00000 137 -9.6825 2.00000 138 -9.6136 2.00000 139 -9.5848 2.00000 140 -9.5178 2.00000 141 -9.4721 2.00000 142 -9.3657 2.00000 143 -9.2947 2.00000 144 -9.2743 2.00000 145 -9.2280 2.00000 146 -9.1818 2.00000 147 -9.1736 2.00000 148 -9.1300 2.00000 149 -9.1162 2.00000 150 -9.0304 2.00000 151 -8.9984 2.00000 152 -8.9438 2.00000 153 -8.8442 2.00000 154 -8.8229 2.00000 155 -8.7921 2.00000 156 -8.7474 2.00000 157 -8.6981 2.00000 158 -8.5946 2.00000 159 -8.4409 2.00000 160 -8.2838 2.00000 161 -8.2140 2.00000 162 -8.1927 2.00000 163 -8.1314 2.00000 164 -8.0310 2.00000 165 -7.9328 2.00000 166 -7.7052 2.00000 167 -7.5420 2.00000 168 -7.5237 2.00000 169 -7.3691 2.00000 170 -7.3280 2.00000 171 -7.2863 2.00000 172 -7.2790 2.00000 173 -7.2131 2.00000 174 -7.1785 2.00000 175 -7.1273 2.00000 176 -7.0866 2.00000 177 -7.0407 2.00000 178 -6.9983 2.00000 179 -6.9937 2.00000 180 -6.9193 2.00000 181 -6.8477 2.00000 182 -6.8239 2.00000 183 -6.7819 2.00000 184 -6.7698 2.00000 185 -6.7235 2.00000 186 -6.7045 2.00000 187 -6.6267 2.00000 188 -6.6043 2.00000 189 -6.5417 2.00000 190 -6.5362 2.00000 191 -6.5197 2.00000 192 -6.4812 2.00000 193 -6.4585 2.00000 194 -6.4193 2.00000 195 -6.4004 2.00000 196 -6.3664 2.00000 197 -6.3079 2.00000 198 -6.2915 2.00000 199 -6.2707 2.00000 200 -6.2613 2.00000 201 -6.2483 2.00000 202 -6.2309 2.00000 203 -6.1711 2.00000 204 -6.1657 2.00000 205 -6.1479 2.00000 206 -6.1159 2.00000 207 -6.0723 2.00000 208 -6.0327 2.00000 209 -6.0217 2.00000 210 -5.9801 2.00000 211 -5.9357 2.00000 212 -5.9075 2.00000 213 -5.8790 2.00000 214 -5.8777 2.00000 215 -5.8461 2.00000 216 -5.7955 2.00000 217 -5.7926 2.00000 218 -5.7608 2.00000 219 -5.7128 2.00000 220 -5.6788 2.00000 221 -5.6518 2.00000 222 -5.6332 2.00000 223 -5.6121 2.00000 224 -5.5732 2.00000 225 -5.5722 2.00000 226 -5.5427 2.00000 227 -5.5270 2.00000 228 -5.4906 2.00000 229 -5.4763 2.00000 230 -5.4392 2.00000 231 -5.4259 2.00000 232 -5.3744 2.00000 233 -5.3099 2.00000 234 -5.3029 2.00000 235 -5.2465 2.00000 236 -5.1774 2.00000 237 -5.1089 2.00000 238 -5.0657 2.00000 239 -5.0063 2.00000 240 -4.9729 2.00000 241 -4.9649 2.00000 242 -4.8843 2.00000 243 -4.8574 2.00000 244 -4.8558 2.00000 245 -4.7235 2.00000 246 -4.6740 2.00000 247 -4.6669 2.00000 248 -4.6568 2.00000 249 -4.6254 2.00000 250 -4.5915 2.00000 251 -4.5728 2.00000 252 -4.5155 2.00000 253 -4.4943 2.00000 254 -4.4721 2.00000 255 -4.4522 2.00000 256 -4.4310 2.00000 257 -4.4175 2.00000 258 -4.3888 2.00000 259 -4.3772 2.00000 260 -4.3580 2.00000 261 -4.3399 2.00000 262 -4.3318 2.00000 263 -4.3136 2.00000 264 -4.2607 2.00000 265 -4.2250 2.00000 266 -4.2131 2.00000 267 -4.2037 2.00000 268 -4.1748 2.00000 269 -4.1257 2.00000 270 -4.0972 2.00000 271 -4.0900 2.00000 272 -4.0411 2.00000 273 -4.0328 2.00000 274 -4.0049 2.00000 275 -3.9790 2.00000 276 -3.9653 2.00000 277 -3.9574 2.00000 278 -3.9321 2.00000 279 -3.9177 2.00000 280 -3.8543 2.00000 281 0.6677 0.00000 282 1.2448 0.00000 283 1.3428 0.00000 284 1.5610 0.00000 285 1.6178 0.00000 286 1.7443 0.00000 287 2.0222 0.00000 288 2.0710 0.00000 289 2.3091 0.00000 290 2.3961 0.00000 291 2.4227 0.00000 292 2.4860 0.00000 293 2.6245 0.00000 294 2.6604 0.00000 295 2.7432 0.00000 296 2.8370 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23940 8.32526 3.70401 0.020186 0.000099 0.008362 5.24625 7.87666 6.30685 0.018711 0.045501 0.021470 5.80154 13.07647 5.95508 0.009792 0.022348 0.001911 5.60374 2.86830 6.41714 0.005404 0.023391 -0.004346 0.07756 -0.08406 6.24213 0.028924 0.010839 -0.007091 3.75748 0.03644 3.65922 -0.002950 0.034604 -0.016376 2.73976 5.13004 3.94322 0.015347 -0.026112 -0.035276 3.03308 11.17862 4.42763 -0.046272 -0.009187 -0.020575 9.12465 12.15242 4.80126 -0.017069 0.046471 -0.033453 8.86977 3.93879 4.97868 0.009529 -0.018187 0.047285 2.26824 12.99126 1.14414 0.007547 0.055826 0.033062 1.64052 2.83414 8.46874 -0.080295 0.042074 0.072190 1.19570 7.47567 1.08078 0.053546 -0.046151 0.066492 2.24204 8.22910 8.05513 -0.029537 -0.051213 -0.027257 6.09952 4.95141 1.45828 0.030114 0.001414 -0.002326 5.90670 12.83760 9.53629 0.049855 0.087864 -0.039030 8.66619 13.27083 7.93016 0.029956 0.087668 -0.129363 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-0.125582 ----------------------------------------------------------------------------------- total drift: 0.121585 -0.070383 -0.063858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8547033828 eV energy without entropy= -678.8547033828 energy(sigma->0) = -678.85470338 d Force = 0.2298277E-01[ 0.184E-01, 0.276E-01] d Energy = 0.2353046E-01-0.548E-03 d Force =-0.3440849E+02[-0.342E+02,-0.346E+02] d Ewald =-0.3440820E+02-0.285E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023530 1 .order -0.022983 -0.027600 -0.018365 (g-gl).g = 0.172E+00 g.g = 0.138E+00 gl.gl = 0.124E+00 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho = 0.338E-02 gamma = 1.38759 trial = 0.19383 opt step = 0.41305 (harmonic = 0.57930) maximal distance =0.03163927 next E = -678.865882 (d E = -0.03471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2784366E-01 (-0.2025745E+01) number of electron 559.9999949 magnetization augmentation part 34.7769981 magnetization free energy = -0.669425955467E+03 energy without entropy= -0.669425955467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4176155E-01 (-0.4603947E-01) number of electron 559.9999949 magnetization augmentation part 34.7814139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 0.8694 free energy = -0.669467717021E+03 energy without entropy= -0.669467717021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1862242E-02 (-0.9403500E-03) number of electron 559.9999949 magnetization augmentation part 34.7793774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 1.0603 1.6071 free energy = -0.669465854780E+03 energy without entropy= -0.669465854780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6388036E-03 (-0.7993735E-03) number of electron 559.9999949 magnetization augmentation part 34.7772890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 1.9508 0.9170 0.9170 free energy = -0.669465215976E+03 energy without entropy= -0.669465215976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5391664E-04 (-0.1456582E-03) number of electron 559.9999949 magnetization augmentation part 34.7777611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.4776 1.0075 1.0075 0.8409 free energy = -0.669465162060E+03 energy without entropy= -0.669465162060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4491910E-04 (-0.4860465E-04) number of electron 559.9999949 magnetization augmentation part 34.7777611 magnetization free energy = -0.669465206979E+03 energy without entropy= -0.669465206979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9455 2 -38.8357 3 -38.4993 4 -38.4236 5 -38.2511 6 -38.5168 7 -38.6005 8 -38.7290 9 -42.6855 10 -42.7274 11 -43.5564 12 -43.1502 13 -44.5209 14 -43.4182 15 -43.4003 16 -43.2269 17 -98.2777 18 -97.9408 19 -98.2088 20 -98.1546 21 -99.2064 22 -98.7827 23 -97.9380 24 -97.9989 25 -97.5504 26 -96.9130 27 -96.7300 28 -97.1854 29 -96.6374 30 -96.4506 31 -97.3764 32 -96.6974 33 -78.0187 34 -77.4397 35 -77.8284 36 -77.7201 37 -78.1504 38 -77.3600 39 -77.6024 40 -77.5357 41 -77.5509 42 -78.0612 43 -78.0339 44 -78.0557 45 -77.9317 46 -77.7061 47 -77.6101 48 -77.5719 49 -79.4033 50 -80.3610 51 -78.7194 52 -78.6108 53 -78.6937 54 -79.0878 55 -78.6945 56 -77.6252 57 -78.7646 58 -78.9457 59 -79.2334 60 -77.6673 61 -77.7955 62 -78.8420 63 -77.9540 64 -78.7395 65 -78.5247 66 -78.9199 67 -78.5566 68 -77.4239 69 -77.6628 70 -77.8367 71 -77.5652 72 -78.7743 73 -78.3778 74 -77.4380 75 -77.5253 76 -77.5976 77 -78.7260 78 -78.5967 79 -78.7250 80 -79.1549 81 -78.7239 82 -78.0799 83 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0.00000 314 3.6695 0.00000 315 3.7298 0.00000 316 3.7594 0.00000 317 3.7759 0.00000 318 3.8299 0.00000 319 3.9145 0.00000 320 3.9257 0.00000 321 3.9342 0.00000 322 3.9947 0.00000 323 4.0214 0.00000 324 4.0322 0.00000 325 4.0894 0.00000 326 4.1021 0.00000 327 4.1308 0.00000 328 4.1748 0.00000 329 4.1981 0.00000 330 4.2299 0.00000 331 4.2500 0.00000 332 4.2723 0.00000 333 4.2901 0.00000 334 4.3338 0.00000 335 4.3494 0.00000 336 4.3827 0.00000 337 4.4016 0.00000 338 4.4295 0.00000 339 4.4463 0.00000 340 4.4782 0.00000 341 4.5169 0.00000 342 4.5413 0.00000 343 4.5512 0.00000 344 4.5729 0.00000 345 4.6167 0.00000 346 4.6359 0.00000 347 4.6375 0.00000 348 4.6708 0.00000 349 4.6842 0.00000 350 4.7323 0.00000 351 4.7590 0.00000 352 4.7715 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.6936 2.00000 2 -31.5651 2.00000 3 -31.4680 2.00000 4 -31.3250 2.00000 5 -31.2412 2.00000 6 -31.2314 2.00000 7 -31.1431 2.00000 8 -30.9936 2.00000 9 -27.6895 2.00000 10 -27.1310 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251794 Edisp (eV): -9.40547 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101993.16003101118.99024************ 524.12244 -13.37875 511.60706 Hartree111147.21949110477.62196************ 344.39703 -53.16696 329.21063 E(xc) -2506.39076 -2506.80822 -2506.66105 0.05483 0.66487 1.75131 Local ************************207279.33557 -867.20766 107.08575 -803.48404 n-local -667.51829 -679.77545 -680.21957 6.10718 -0.97318 0.73465 augment 154.96851 158.08095 162.84712 -0.08280 -2.03862 -1.80093 Kinetic 10186.09288 10238.61853 10276.65491 -9.65451 -38.56843 -39.37753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.78632 -10.12256 -8.02773 0.16272 0.09774 0.47977 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8706797350 eV energy without entropy= -678.8706797350 energy(sigma->0) = -678.87067973 d Force = 0.1458574E-01[ 0.840E-02, 0.208E-01] d Energy = 0.1597635E-01-0.139E-02 d Force =-0.3849029E+02[-0.383E+02,-0.387E+02] d Ewald =-0.3848979E+02-0.496E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1729070E+00 (-0.8084613E+01) number of electron 559.9999969 magnetization augmentation part 34.7715112 magnetization free energy = -0.669292255049E+03 energy without entropy= -0.669292255049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1703272E+00 (-0.1884450E+00) number of electron 559.9999968 magnetization augmentation part 34.7854543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 0.8483 free energy = -0.669462582267E+03 energy without entropy= -0.669462582267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7555211E-02 (-0.3918167E-02) number of electron 559.9999968 magnetization augmentation part 34.7766232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 1.0953 1.5196 free energy = -0.669455027055E+03 energy without entropy= -0.669455027055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2951283E-02 (-0.3274350E-02) number of electron 559.9999969 magnetization augmentation part 34.7696824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 1.9355 0.9176 0.9176 free energy = -0.669452075772E+03 energy without entropy= -0.669452075772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2666471E-03 (-0.5752434E-03) number of electron 559.9999968 magnetization augmentation part 34.7710775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.4963 0.9973 0.9973 0.8518 free energy = -0.669451809125E+03 energy without entropy= -0.669451809125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1457396E-03 (-0.2010845E-03) number of electron 559.9999968 magnetization augmentation part 34.7714184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 2.4860 0.9569 0.9569 1.0240 1.0240 free energy = -0.669451954865E+03 energy without entropy= -0.669451954865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3503764E-04 (-0.2048570E-04) number of electron 559.9999968 magnetization augmentation part 34.7714184 magnetization free energy = -0.669451989902E+03 energy without entropy= -0.669451989902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9289 2 -38.8391 3 -38.4967 4 -38.4179 5 -38.2497 6 -38.5068 7 -38.5855 8 -38.6952 9 -42.6832 10 -42.7047 11 -43.5475 12 -43.1295 13 -44.4980 14 -43.4161 15 -43.3744 16 -43.2494 17 -98.2806 18 -97.9384 19 -98.2219 20 -98.1795 21 -99.1861 22 -98.7969 23 -97.9261 24 -97.9769 25 -97.5284 26 -96.9070 27 -96.7213 28 -97.1758 29 -96.6212 30 -96.4339 31 -97.3593 32 -96.6708 33 -78.0538 34 -77.4972 35 -77.8039 36 -77.7483 37 -78.1880 38 -77.3528 39 -77.6206 40 -77.5412 41 -77.5632 42 -78.1223 43 -78.0272 44 -78.0335 45 -77.9148 46 -77.6730 47 -77.6099 48 -77.5784 49 -79.4002 50 -80.3488 51 -78.7036 52 -78.5313 53 -78.7119 54 -79.0994 55 -78.7233 56 -77.7458 57 -78.7581 58 -78.9291 59 -79.2212 60 -77.6473 61 -77.7724 62 -78.7722 63 -77.9743 64 -78.7306 65 -78.5505 66 -78.9196 67 -78.5563 68 -77.4440 69 -77.6592 70 -77.8072 71 -77.5369 72 -78.7792 73 -78.3637 74 -77.4221 75 -77.4996 76 -77.6048 77 -78.6988 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-0.001 0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251795 Edisp (eV): -9.41413 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102069.82387101207.52122************ 518.19525 -31.27590 520.37023 Hartree111223.49646110558.13982************ 344.75858 -63.37883 331.75621 E(xc) -2506.31677 -2506.70331 -2506.63077 0.02402 0.61966 1.76746 Local ************************207444.81141 -862.56878 133.28314 -813.19530 n-local -667.26488 -679.24428 -680.12116 5.87823 -0.91134 0.81222 augment 154.90004 157.92536 162.93711 -0.04979 -1.92812 -1.91335 Kinetic 10185.25884 10236.38438 10278.61190 -8.61904 -36.66076 -41.08105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.79660 -10.12122 -8.00114 0.16481 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8661199500 eV energy without entropy= -678.8661199500 energy(sigma->0) = -678.86611995 d Force =-0.7597820E-02[-0.320E-01, 0.168E-01] d Energy =-0.4559785E-02-0.304E-02 d Force =-0.7564770E+02[-0.748E+02,-0.765E+02] d Ewald =-0.7564268E+02-0.501E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5255380E-01 (-0.3471968E+01) number of electron 559.9999955 magnetization augmentation part 34.7813466 magnetization free energy = -0.669399401061E+03 energy without entropy= -0.669399401061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7149452E-01 (-0.7845545E-01) number of electron 559.9999955 magnetization augmentation part 34.7825953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 0.8851 free energy = -0.669470895579E+03 energy without entropy= -0.669470895579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3518804E-02 (-0.1606114E-02) number of electron 559.9999955 magnetization augmentation part 34.7776580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 1.0616 1.5813 free energy = -0.669467376774E+03 energy without entropy= -0.669467376774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1010811E-02 (-0.1294179E-02) number of electron 559.9999955 magnetization augmentation part 34.7767025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.9053 0.9493 0.9493 free energy = -0.669466365963E+03 energy without entropy= -0.669466365963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8652289E-04 (-0.2366193E-03) number of electron 559.9999955 magnetization augmentation part 34.7768739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.3712 1.0296 1.0296 0.8391 free energy = -0.669466279440E+03 energy without entropy= -0.669466279440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4917679E-04 (-0.6695455E-04) number of electron 559.9999955 magnetization augmentation part 34.7768739 magnetization free energy = -0.669466328617E+03 energy without entropy= -0.669466328617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9356 2 -38.8376 3 -38.4967 4 -38.4215 5 -38.2491 6 -38.5109 7 -38.5908 8 -38.7123 9 -42.6833 10 -42.7155 11 -43.5524 12 -43.1445 13 -44.5060 14 -43.4187 15 -43.3868 16 -43.2369 17 -98.2785 18 -97.9424 19 -98.2126 20 -98.1685 21 -99.1949 22 -98.7816 23 -97.9319 24 -97.9903 25 -97.5407 26 -96.9108 27 -96.7255 28 -97.1813 29 -96.6302 30 -96.4441 31 -97.3669 32 -96.6849 33 -78.0333 34 -77.4658 35 -77.8188 36 -77.7347 37 -78.1620 38 -77.3617 39 -77.6076 40 -77.5366 41 -77.5544 42 -78.0874 43 -78.0312 44 -78.0518 45 -77.9279 46 -77.6966 47 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0.222828 0.060709 6.98421 2.86193 3.13723 0.053723 -0.046413 0.043306 7.27312 13.19397 2.91103 -0.073164 -0.057491 -0.052431 6.02634 -0.01017 7.41406 -0.081487 0.023766 0.051338 4.49643 -0.24941 7.41313 0.051357 0.016039 -0.048777 ----------------------------------------------------------------------------------- total drift: 0.172085 -0.097201 -0.024707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8748689501 eV energy without entropy= -678.8748689501 energy(sigma->0) = -678.87486895 d Force = 0.7990451E-02[-0.500E-02, 0.210E-01] d Energy = 0.8749000E-02-0.759E-03 d Force = 0.4940210E+02[ 0.498E+02, 0.490E+02] d Ewald = 0.4940063E+02 0.148E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7154945E-02 (-0.1963980E+01) number of electron 559.9999959 magnetization augmentation part 34.7684010 magnetization free energy = -0.669459124495E+03 energy without entropy= -0.669459124495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4052903E-01 (-0.4544205E-01) number of electron 559.9999959 magnetization augmentation part 34.7739920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9236 0.9236 free energy = -0.669499653525E+03 energy without entropy= -0.669499653525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2365733E-02 (-0.1003385E-02) number of electron 559.9999959 magnetization augmentation part 34.7711379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 1.0782 1.6340 free energy = -0.669497287793E+03 energy without entropy= -0.669497287793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6944139E-03 (-0.7836327E-03) number of electron 559.9999959 magnetization augmentation part 34.7687107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 1.9438 0.9727 0.9727 free energy = -0.669496593379E+03 energy without entropy= -0.669496593379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8362714E-04 (-0.1495119E-03) number of electron 559.9999959 magnetization augmentation part 34.7693737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.3697 1.0442 1.0442 0.8569 free energy = -0.669496509752E+03 energy without entropy= -0.669496509752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2335853E-04 (-0.4383446E-04) number of electron 559.9999959 magnetization augmentation part 34.7693737 magnetization free energy = -0.669496533110E+03 energy without entropy= -0.669496533110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9231 2 -38.8287 3 -38.5002 4 -38.4254 5 -38.2620 6 -38.5217 7 -38.5908 8 -38.7013 9 -42.6886 10 -42.7165 11 -43.5509 12 -43.1538 13 -44.5058 14 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8.26593 5.64853 0.021015 -0.055070 0.043486 8.26954 8.28732 6.67582 -0.008473 0.036914 0.030706 2.97420 14.40056 6.38399 0.031705 0.017824 0.038294 2.60990 1.87937 6.50075 0.072479 0.015145 0.024949 6.66391 -0.01856 5.07889 0.025525 0.006140 -0.025427 0.59795 0.03652 3.18624 0.031942 -0.033754 -0.018992 5.87610 6.11808 3.54859 -0.004833 -0.023055 -0.010074 5.48688 9.57405 3.60036 -0.009456 0.032364 0.011795 4.41924 11.90533 8.71076 -0.047009 -0.104289 0.076450 4.72697 4.71100 8.68432 0.008869 -0.073175 0.064621 9.00467 11.88060 8.35276 0.037958 0.131195 -0.038410 9.39489 3.82436 8.47597 -0.053079 -0.004559 0.041365 7.22425 13.56162 8.31298 -0.208420 -0.045409 0.074641 7.30194 2.49246 8.54676 0.045953 0.006564 0.070259 9.51233 14.29000 8.54983 0.075169 -0.053717 -0.021838 9.56108 1.46877 8.44139 0.024408 0.019398 -0.096429 5.43026 9.66342 8.62650 0.009707 0.102469 0.050684 3.49404 6.78236 8.32315 0.085703 0.056698 0.024738 3.01974 9.94030 8.46891 0.012435 0.106601 -0.079240 2.33910 4.67247 8.12411 0.060525 0.080149 0.027025 8.71116 13.37929 6.43876 0.111763 -0.010460 0.027562 8.61686 2.59365 6.50313 0.089364 -0.043057 0.036542 4.46633 10.66641 6.63045 -0.052747 -0.074745 0.073661 3.99047 5.32420 6.44101 0.012381 0.037167 -0.002514 0.48501 7.90509 8.92312 -0.037232 -0.038705 -0.036386 2.87216 7.74126 -0.02029 0.142640 -0.058716 0.052382 7.55403 10.93477 5.36160 -0.024572 -0.003970 -0.021758 7.39229 5.06632 5.87474 0.041738 0.035603 0.016328 2.35294 15.20857 9.33535 0.071935 0.085033 0.067373 2.35038 1.75303 10.01276 0.070503 -0.192993 -0.062062 7.01797 11.26380 10.10969 0.019064 -0.023139 0.024587 7.47535 5.81751 8.56179 -0.053760 -0.156593 -0.042228 0.76097 11.09215 6.11221 -0.048668 -0.027561 0.031501 0.65854 5.20397 5.95487 0.013936 -0.007841 -0.012034 3.22360 7.65799 2.65840 -0.074710 0.062557 -0.028670 4.12925 4.34703 1.42076 0.116813 -0.011996 -0.004456 3.87010 11.87528 1.70855 -0.012540 0.001823 0.006809 8.18035 4.68758 1.28315 0.079782 -0.066472 -0.014620 8.63884 10.00632 1.25651 0.024554 0.149390 0.064394 0.96940 5.42279 1.40936 0.230480 -0.127071 -0.035653 0.95136 11.52686 1.16835 -0.097207 -0.147684 0.090479 8.86090 7.01822 1.45911 -0.165769 0.207664 0.043762 1.22582 9.22800 1.95402 0.002949 0.123025 -0.113459 3.85720 1.88530 1.14908 -0.105926 -0.104410 -0.021562 3.82776 14.23253 1.53672 -0.029496 -0.026601 -0.025564 6.01309 2.93171 1.74342 -0.022973 0.060868 0.037912 6.04504 13.09780 1.60303 -0.002031 -0.011362 -0.024649 9.13936 5.49160 3.38078 -0.061370 -0.001113 0.091148 0.08562 10.80713 3.33052 -0.038750 0.000858 -0.117575 4.16896 2.84843 3.37241 0.038367 -0.087867 0.018578 4.66060 13.23568 3.59962 -0.083822 0.007412 0.072978 8.03675 0.88093 0.44653 -0.031268 0.051714 -0.010106 4.90500 -1.57480 10.02471 0.029991 0.063502 -0.062900 0.90078 2.92089 4.21725 -0.031611 0.057697 -0.005026 1.15863 13.33302 4.22792 -0.020859 -0.041392 -0.011809 6.28158 6.63410 0.31789 0.015676 -0.162970 -0.053474 5.70691 9.19943 0.34302 0.036881 0.112316 0.105749 1.43031 0.70194 -0.18529 -0.032946 0.035459 0.035001 0.97710 14.33640 0.50984 0.000649 0.040248 -0.048392 7.53267 2.77824 3.96815 -0.051702 -0.010992 -0.016110 7.86698 13.35514 3.69067 0.010058 0.026489 0.020207 5.23204 0.09599 7.98186 -0.157270 -0.006797 -0.018836 -0.29271 8.01744 8.27794 0.020221 -0.031687 0.064813 0.22455 7.22491 9.56832 0.020805 0.031533 -0.112536 3.44411 7.97755 0.75957 -0.061221 -0.037164 -0.125130 3.36327 7.05369 -0.50651 -0.110125 0.006374 -0.025727 6.84471 10.57759 4.75706 -0.056124 -0.015031 -0.006725 6.84270 5.56349 5.21768 -0.029696 -0.003937 0.120082 7.77933 10.18809 5.98055 -0.026511 0.012601 0.007667 7.42517 5.51902 6.76723 -0.017695 -0.048426 0.055900 2.55828 15.10802 8.36641 -0.049705 -0.120765 -0.023235 2.34011 0.76652 9.75662 -0.006982 0.068189 0.050881 1.46850 14.76795 9.39666 -0.006662 0.059348 -0.134498 1.96089 1.79116 10.90218 0.025817 0.077516 -0.074104 7.86746 11.33275 9.58844 0.043933 0.050125 0.024791 8.14311 5.10504 8.72738 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0.42483 0.126542 -0.010942 -0.014294 6.59442 9.51233 0.62593 -0.007230 0.027223 -0.068336 0.58930 1.14058 0.07102 0.022944 -0.137100 0.027730 0.24034 14.49280 1.13057 -0.058145 0.016958 0.027670 2.15140 1.13919 0.31676 0.055597 0.107408 0.021017 1.24941 15.29915 0.24075 0.006872 0.053930 -0.059572 7.41900 1.83674 4.26249 0.020721 0.063910 -0.002235 7.66057 14.27026 3.99727 -0.008488 0.043756 0.005300 6.98605 2.86602 3.13812 0.035023 -0.050872 0.018345 7.26950 13.19416 2.91270 -0.083946 -0.076215 -0.076973 6.03027 -0.00679 7.42122 0.007105 0.011950 -0.003260 4.50100 -0.24729 7.41218 0.115125 0.047170 0.000809 ----------------------------------------------------------------------------------- total drift: 0.091149 0.000548 -0.086055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9094967656 eV energy without entropy= -678.9094967656 energy(sigma->0) = -678.90949677 d Force = 0.3494180E-01[ 0.210E-01, 0.488E-01] d Energy = 0.3462782E-01 0.314E-03 d Force =-0.3187310E+02[-0.317E+02,-0.320E+02] d Ewald =-0.3187289E+02-0.205E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034628 1 .order -0.034942 -0.048836 -0.021047 (g-gl).g = 0.106E+00 g.g = 0.169E+00 gl.gl = 0.138E+00 g(Force) = 0.169E+00 g(Stress)= 0.000E+00 ortho = 0.174E-01 gamma = 0.77019 trial = 0.26786 opt step = 0.47074 (harmonic = 0.47074) maximal distance =0.02759462 next E = -678.917781 (d E = -0.04291) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1557034E-01 (-0.1129585E+01) number of electron 559.9999962 magnetization augmentation part 34.7629068 magnetization free energy = -0.669480939415E+03 energy without entropy= -0.669480939415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2339190E-01 (-0.2614238E-01) number of electron 559.9999962 magnetization augmentation part 34.7668374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.669504331312E+03 energy without entropy= -0.669504331312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1307945E-02 (-0.5674454E-03) number of electron 559.9999962 magnetization augmentation part 34.7650954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 1.0655 1.6810 free energy = -0.669503023367E+03 energy without entropy= -0.669503023367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3635820E-03 (-0.4307248E-03) number of electron 559.9999962 magnetization augmentation part 34.7634463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 1.9676 0.9740 0.9740 free energy = -0.669502659785E+03 energy without entropy= -0.669502659785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2688209E-04 (-0.8419919E-04) number of electron 559.9999962 magnetization augmentation part 34.7634463 magnetization free energy = -0.669502632903E+03 energy without entropy= -0.669502632903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9117 2 -38.8211 3 -38.5025 4 -38.4288 5 -38.2724 6 -38.5306 7 -38.5900 8 -38.6906 9 -42.6920 10 -42.7161 11 -43.5493 12 -43.1623 13 -44.5033 14 -43.3750 15 -43.3859 16 -43.2205 17 -98.2901 18 -97.9420 19 -98.1916 20 -98.1848 21 -99.2212 22 -98.7732 23 -97.9490 24 -97.9837 25 -97.5162 26 -96.8847 27 -96.7488 28 -97.1901 29 -96.6440 30 -96.4571 31 -97.3668 32 -96.6664 33 -78.0882 34 -77.4681 35 -77.8263 36 -77.7599 37 -78.0939 38 -77.3487 39 -77.6185 40 -77.5416 41 -77.5383 42 -78.0626 43 -77.9478 44 -78.1145 45 -78.0135 46 -77.6970 47 -77.5743 48 -77.5921 49 -79.4044 50 -80.3695 51 -78.6926 52 -78.5217 53 -78.6778 54 -79.1147 55 -78.6859 56 -77.7570 57 -78.7639 58 -78.9492 59 -79.2174 60 -77.6539 61 -77.7322 62 -78.8882 63 -77.9625 64 -78.7468 65 -78.4983 66 -78.8942 67 -78.5878 68 -77.4405 69 -77.7218 70 -77.8484 71 -77.4966 72 -78.7690 73 -78.3146 74 -77.4508 75 -77.5436 76 -77.6296 77 -78.6892 78 -78.5881 79 -78.7497 80 -79.1507 81 -78.7278 82 -78.0943 83 -78.5693 84 -78.3770 85 -78.6216 86 -78.3165 87 -42.0379 88 -43.2993 89 -43.6481 90 -44.1461 91 -41.9983 92 -42.0776 93 -42.0195 94 -41.6444 95 -41.9278 96 -41.8394 97 -41.9497 98 -43.2296 99 -41.8885 100 -41.2797 101 -41.8565 102 -41.3546 103 -42.3274 104 -42.7270 105 -42.0103 106 -42.1958 107 -42.9291 108 -42.4479 109 -41.3939 110 -41.7560 111 -41.6630 112 -41.9793 113 -41.9784 114 -41.9575 115 -41.8371 116 -41.8469 117 -42.1656 118 -42.3754 119 -42.8287 120 -42.3065 121 -41.6050 122 -42.5356 123 -41.5861 124 -40.9056 125 -41.7586 126 -42.0559 127 -41.6025 128 -41.7679 129 -42.0386 130 -41.8940 E-fermi : -3.6326 XC(G=0): -4.1736 alpha+bet : -3.3226 Fermi energy: -3.6325969435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6603 2.00000 2 -31.5505 2.00000 3 -31.4307 2.00000 4 -31.3149 2.00000 5 -31.2463 2.00000 6 -31.2432 2.00000 7 -31.1482 2.00000 8 -31.0144 2.00000 9 -27.6386 2.00000 10 -27.0841 2.00000 11 -26.6553 2.00000 12 -26.5622 2.00000 13 -26.5454 2.00000 14 -26.4230 2.00000 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-0.004252 0.89331 14.21623 3.82269 -0.007993 0.077858 -0.051936 5.85899 7.54490 0.39984 0.029261 0.014874 0.006135 5.11617 9.74799 0.90308 0.015183 0.031701 0.042124 7.23589 6.85918 0.42209 0.107889 -0.016875 -0.017089 6.59553 9.51215 0.62417 -0.059288 0.009059 -0.085454 0.58675 1.13996 0.07548 0.175453 -0.226623 -0.026502 0.23747 14.49499 1.12359 -0.134577 0.028466 0.089602 2.15185 1.14074 0.31736 0.036584 0.084793 0.001402 1.25208 15.30005 0.23990 -0.004780 0.044863 -0.055417 7.42038 1.83774 4.26114 0.021389 0.077366 -0.006624 7.65923 14.27306 3.99693 0.022873 -0.087523 -0.035490 6.98744 2.86912 3.13879 0.021248 -0.053729 -0.000606 7.26675 13.19429 2.91396 -0.091325 -0.089846 -0.094721 6.03324 -0.00423 7.42664 0.078149 0.002442 -0.046216 4.50447 -0.24568 7.41146 0.160637 0.069559 0.035803 ----------------------------------------------------------------------------------- total drift: -0.037716 0.043792 -0.083593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9187935710 eV energy without entropy= -678.9187935709 energy(sigma->0) = -678.91879357 d Force = 0.9287518E-02[ 0.263E-02, 0.159E-01] d Energy = 0.9296805E-02-0.929E-05 d Force =-0.2391169E+02[-0.238E+02,-0.240E+02] d Ewald =-0.2391157E+02-0.121E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5604403E-02 (-0.9235371E+00) number of electron 559.9999964 magnetization augmentation part 34.7669479 magnetization free energy = -0.669508264188E+03 energy without entropy= -0.669508264188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1902364E-01 (-0.2172313E-01) number of electron 559.9999964 magnetization augmentation part 34.7689518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 0.9239 free energy = -0.669527287826E+03 energy without entropy= -0.669527287826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1196658E-02 (-0.5124285E-03) number of electron 559.9999964 magnetization augmentation part 34.7678528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0345 1.7842 free energy = -0.669526091168E+03 energy without entropy= -0.669526091168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2772387E-03 (-0.4300542E-03) number of electron 559.9999964 magnetization augmentation part 34.7670430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 2.1076 0.9516 0.9516 free energy = -0.669525813929E+03 energy without entropy= -0.669525813929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4918059E-04 (-0.7780252E-04) number of electron 559.9999964 magnetization augmentation part 34.7670430 magnetization free energy = -0.669525764749E+03 energy without entropy= -0.669525764749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9039 2 -38.8211 3 -38.4991 4 -38.4366 5 -38.2744 6 -38.5269 7 -38.5928 8 -38.6825 9 -42.6969 10 -42.7184 11 -43.5394 12 -43.1689 13 -44.5013 14 -43.3804 15 -43.3805 16 -43.2012 17 -98.2929 18 -97.9520 19 -98.1800 20 -98.1895 21 -99.2277 22 -98.7513 23 -97.9561 24 -97.9860 25 -97.5119 26 -96.8830 27 -96.7358 28 -97.1868 29 -96.6436 30 -96.4638 31 -97.3630 32 -96.6589 33 -78.0285 34 -77.4647 35 -77.8411 36 -77.7611 37 -78.1092 38 -77.3724 39 -77.6134 40 -77.5404 41 -77.5393 42 -78.0578 43 -77.9687 44 -78.1355 45 -77.9953 46 -77.7165 47 -77.5802 48 -77.6008 49 -79.4177 50 -80.3763 51 -78.6855 52 -78.5044 53 -78.6592 54 -79.1318 55 -78.6661 56 -77.8067 57 -78.7662 58 -78.9557 59 -79.2231 60 -77.6617 61 -77.7319 62 -78.8939 63 -77.9328 64 -78.7575 65 -78.4716 66 -78.8874 67 -78.5743 68 -77.4404 69 -77.6956 70 -77.8553 71 -77.5422 72 -78.7734 73 -78.3289 74 -77.4547 75 -77.5278 76 -77.6373 77 -78.6754 78 -78.5908 79 -78.7518 80 -79.1434 81 -78.7336 82 -78.0984 83 -78.5598 84 -78.3868 85 -78.6245 86 -78.3186 87 -42.0587 88 -43.3375 89 -43.6966 90 -44.1724 91 -41.9928 92 -42.0949 93 -42.0007 94 -41.5884 95 -41.9147 96 -41.8946 97 -41.9207 98 -43.2307 99 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0.046422 -0.051982 0.58717 1.13605 0.07891 0.043963 -0.145089 0.015874 0.23301 14.49728 1.11895 -0.041662 0.010574 0.014725 2.15277 1.14333 0.31789 -0.025818 0.051602 -0.034840 1.25429 15.30150 0.23836 -0.012862 0.033853 -0.048433 7.42188 1.83975 4.25990 0.012838 0.028474 0.006382 7.65844 14.27415 3.99612 0.009142 -0.038861 -0.021778 6.98895 2.87098 3.13936 -0.000606 -0.050884 -0.029443 7.26304 13.19308 2.91363 -0.011339 -0.061097 0.007282 6.03695 -0.00200 7.43059 -0.028013 0.020274 0.027438 4.50982 -0.24326 7.41138 0.012916 0.005876 -0.068395 ----------------------------------------------------------------------------------- total drift: -0.025619 -0.065166 -0.034021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9444264008 eV energy without entropy= -678.9444264008 energy(sigma->0) = -678.94442640 d Force = 0.2597477E-01[ 0.167E-01, 0.352E-01] d Energy = 0.2563283E-01 0.342E-03 d Force =-0.2906962E+02[-0.290E+02,-0.291E+02] d Ewald =-0.2906967E+02 0.490E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025633 1 .order -0.025975 -0.035226 -0.016723 (g-gl).g = 0.951E-01 g.g = 0.107E+00 gl.gl = 0.169E+00 g(Force) = 0.107E+00 g(Stress)= 0.000E+00 ortho = 0.130E-01 gamma = 0.56273 trial = 0.30844 opt step = 0.58721 (harmonic = 0.58721) maximal distance =0.02193255 next E = -678.952326 (d E = -0.03353) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9441997E-02 (-0.7547648E+00) number of electron 559.9999963 magnetization augmentation part 34.7695430 magnetization free energy = -0.669516371932E+03 energy without entropy= -0.669516371932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1560377E-01 (-0.1780036E-01) number of electron 559.9999963 magnetization augmentation part 34.7713005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.669531975697E+03 energy without entropy= -0.669531975697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9631171E-03 (-0.4244688E-03) number of electron 559.9999963 magnetization augmentation part 34.7703838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 1.0302 1.7944 free energy = -0.669531012580E+03 energy without entropy= -0.669531012580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2343301E-03 (-0.3652489E-03) number of electron 559.9999963 magnetization augmentation part 34.7696704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.1151 0.9385 0.9385 free energy = -0.669530778250E+03 energy without entropy= -0.669530778250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4277307E-04 (-0.6728730E-04) number of electron 559.9999963 magnetization augmentation part 34.7696704 magnetization free energy = -0.669530735477E+03 energy without entropy= -0.669530735477E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8978 2 -38.8233 3 -38.4947 4 -38.4446 5 -38.2742 6 -38.5201 7 -38.5961 8 -38.6758 9 -42.7015 10 -42.7212 11 -43.5291 12 -43.1756 13 -44.4982 14 -43.3890 15 -43.3747 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0.093141 0.079677 -0.021678 0.58755 1.13252 0.08200 -0.077311 -0.071300 0.056126 0.22898 14.49935 1.11475 0.041052 -0.005968 -0.050280 2.15361 1.14566 0.31837 -0.082487 0.020890 -0.066501 1.25629 15.30280 0.23696 -0.020396 0.022971 -0.041748 7.42324 1.84157 4.25877 0.005103 -0.016931 0.018507 7.65771 14.27514 3.99539 -0.003145 0.004803 -0.008348 6.99031 2.87265 3.13987 -0.020528 -0.048648 -0.055583 7.25968 13.19197 2.91334 0.060547 -0.034916 0.098142 6.04030 0.00001 7.43415 -0.123865 0.035805 0.092398 4.51466 -0.24108 7.41131 -0.123126 -0.054546 -0.165390 ----------------------------------------------------------------------------------- total drift: -0.007813 -0.113745 -0.049828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9515291192 eV energy without entropy= -678.9515291192 energy(sigma->0) = -678.95152912 d Force = 0.7592778E-02[ 0.707E-04, 0.151E-01] d Energy = 0.7102718E-02 0.490E-03 d Force =-0.2616433E+02[-0.261E+02,-0.262E+02] d Ewald =-0.2616435E+02 0.280E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1536633E-02 (-0.1036269E+01) number of electron 559.9999968 magnetization augmentation part 34.7736346 magnetization free energy = -0.669532314883E+03 energy without entropy= -0.669532314883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2169804E-01 (-0.2444182E-01) number of electron 559.9999968 magnetization augmentation part 34.7748845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 free energy = -0.669554012922E+03 energy without entropy= -0.669554012922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1131959E-02 (-0.5313163E-03) number of electron 559.9999968 magnetization augmentation part 34.7743364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 1.0814 1.5562 free energy = -0.669552880963E+03 energy without entropy= -0.669552880963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2766107E-03 (-0.3960862E-03) number of electron 559.9999968 magnetization augmentation part 34.7740730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 1.8362 0.9645 0.9645 free energy = -0.669552604352E+03 energy without entropy= -0.669552604352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2938460E-04 (-0.7129057E-04) number of electron 559.9999968 magnetization augmentation part 34.7740730 magnetization free energy = -0.669552574968E+03 energy without entropy= -0.669552574968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8920 2 -38.8218 3 -38.4986 4 -38.4485 5 -38.2757 6 -38.5141 7 -38.5969 8 -38.6712 9 -42.6997 10 -42.7134 11 -43.5291 12 -43.1794 13 -44.4938 14 -43.3913 15 -43.3668 16 -43.1894 17 -98.2955 18 -97.9804 19 -98.1703 20 -98.1974 21 -99.2162 22 -98.7250 23 -97.9603 24 -97.9849 25 -97.5037 26 -96.8816 27 -96.7172 28 -97.1748 29 -96.6381 30 -96.4646 31 -97.3555 32 -96.6432 33 -77.9754 34 -77.4887 35 -77.8267 36 -77.7806 37 -78.1700 38 -77.4000 39 -77.6177 40 -77.5680 41 -77.5385 42 -78.0631 43 -77.9927 44 -78.1349 45 -77.9534 46 -77.7503 47 -77.5824 48 -77.6086 49 -79.4410 50 -80.3741 51 -78.6664 52 -78.4618 53 -78.6567 54 -79.1633 55 -78.6284 56 -77.9085 57 -78.7565 58 -78.9599 59 -79.2431 60 -77.6673 61 -77.7524 62 -78.8610 63 -77.9148 64 -78.7663 65 -78.4360 66 -78.8856 67 -78.5521 68 -77.4566 69 -77.6598 70 -77.8482 71 -77.5436 72 -78.7593 73 -78.3347 74 -77.4496 75 -77.5285 76 -77.6438 77 -78.6665 78 -78.5921 79 -78.7591 80 -79.1449 81 -78.7268 82 -78.1033 83 -78.5386 84 -78.3898 85 -78.6198 86 -78.3308 87 -42.0860 88 -43.3772 89 -43.7123 90 -44.1760 91 -41.9786 92 -42.1095 93 -41.9626 94 -41.4742 95 -41.9515 96 -41.9521 97 -41.9228 98 -43.2570 99 -41.8711 100 -41.4223 101 -41.7441 102 -41.5591 103 -42.3727 104 -42.7268 105 -41.9704 106 -42.2126 107 -42.9667 108 -42.5053 109 -41.4124 110 -41.7664 111 -41.6494 112 -41.9557 113 -41.9717 114 -41.9824 115 -41.8304 116 -41.8167 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-.315E+02 -.590E+02 -.184E+02 0.267E+02 0.597E+01 0.274E+01 0.462E+01 0.244E-02 0.709E-03 0.323E-02 ----------------------------------------------------------------------------------------------- 0.977E+02 0.859E+01 -.772E+02 0.135E-12 -.465E-12 -.521E-11 -.978E+02 -.873E+01 0.766E+02 0.195E-02 0.109E+00 0.521E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21913 8.32241 3.70623 0.018989 -0.000596 0.027921 5.24823 7.88984 6.31071 0.029993 0.013403 -0.010411 5.79929 13.09621 5.96648 0.007069 -0.016212 -0.001665 5.60231 2.86845 6.41351 0.030878 -0.004310 -0.012302 0.07494 -0.08669 6.22363 0.046318 0.002487 0.019970 3.76783 0.06040 3.63302 -0.011304 0.002626 0.012151 2.73157 5.11922 3.95176 0.030915 -0.012164 -0.019363 3.02720 11.18613 4.47032 -0.056636 -0.034209 -0.037396 9.11584 12.15943 4.80937 -0.019580 0.017828 -0.053344 8.86829 3.95336 4.98507 -0.025062 -0.038230 0.084127 2.23073 12.98593 1.16563 -0.055685 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-0.022186 7.42487 1.84339 4.25776 0.004288 -0.031748 0.025774 7.65684 14.27634 3.99442 -0.028095 0.060553 -0.005476 6.99156 2.87384 3.13962 -0.016000 -0.042793 -0.046471 7.25675 13.19019 2.91447 0.018463 -0.023205 0.051274 6.04229 0.00285 7.43962 -0.046496 0.032762 0.050526 4.51835 -0.23941 7.40875 -0.080284 -0.028390 -0.114589 ----------------------------------------------------------------------------------- total drift: -0.063201 -0.031986 -0.072049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9755608952 eV energy without entropy= -678.9755608952 energy(sigma->0) = -678.97556090 d Force = 0.2438581E-01[ 0.174E-01, 0.313E-01] d Energy = 0.2403178E-01 0.354E-03 d Force =-0.3193820E+02[-0.318E+02,-0.320E+02] d Ewald =-0.3193809E+02-0.113E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024032 1 .order -0.024386 -0.031338 -0.017433 (g-gl).g = 0.110E+00 g.g = 0.101E+00 gl.gl = 0.107E+00 g(Force) = 0.101E+00 g(Stress)= 0.000E+00 ortho = 0.254E-03 gamma = 1.02796 trial = 0.31041 opt step = 0.69959 (harmonic = 0.69959) maximal distance =0.02709095 next E = -678.986843 (d E = -0.03531) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2383337E-01 (-0.1627415E+01) number of electron 559.9999984 magnetization augmentation part 34.7782875 magnetization free energy = -0.669528770986E+03 energy without entropy= -0.669528770986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3413386E-01 (-0.3853469E-01) number of electron 559.9999984 magnetization augmentation part 34.7801759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.669562904843E+03 energy without entropy= -0.669562904843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1784236E-02 (-0.8373073E-03) number of electron 559.9999984 magnetization augmentation part 34.7791157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 1.0870 1.5415 free energy = -0.669561120607E+03 energy without entropy= -0.669561120607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4789766E-03 (-0.6119124E-03) number of electron 559.9999984 magnetization augmentation part 34.7786631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 1.8403 0.9622 0.9622 free energy = -0.669560641630E+03 energy without entropy= -0.669560641630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5233340E-04 (-0.1106244E-03) number of electron 559.9999984 magnetization augmentation part 34.7786890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.4100 1.0405 1.0405 0.8252 free energy = -0.669560589297E+03 energy without entropy= -0.669560589297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5180748E-04 (-0.3107518E-04) number of electron 559.9999984 magnetization augmentation part 34.7786890 magnetization free energy = -0.669560641104E+03 energy without entropy= -0.669560641104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8826 2 -38.8184 3 -38.5060 4 -38.4525 5 -38.2785 6 -38.5057 7 -38.5959 8 -38.6644 9 -42.6951 10 -42.6986 11 -43.5299 12 -43.1853 13 -44.4855 14 -43.3929 15 -43.3538 16 -43.2065 17 -98.2989 18 -98.0041 19 -98.1695 20 -98.2004 21 -99.1953 22 -98.7122 23 -97.9581 24 -97.9787 25 -97.4934 26 -96.8770 27 -96.7118 28 -97.1639 29 -96.6311 30 -96.4592 31 -97.3465 32 -96.6295 33 -77.9711 34 -77.5215 35 -77.7949 36 -77.8005 37 -78.2343 38 -77.4095 39 -77.6315 40 -77.6056 41 -77.5382 42 -78.0722 43 -78.0013 44 -78.1096 45 -77.9197 46 -77.7698 47 -77.5778 48 -77.6059 49 -79.4512 50 -80.3627 51 -78.6485 52 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0.131561 -0.001281 6.99313 2.87533 3.13932 -0.010772 -0.034810 -0.033711 7.25308 13.18795 2.91588 -0.036481 -0.008886 -0.007037 6.04477 0.00642 7.44648 0.050048 0.030177 -0.002193 4.52298 -0.23730 7.40554 -0.027188 0.006547 -0.049798 ----------------------------------------------------------------------------------- total drift: 0.035618 0.010360 -0.143743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9861273291 eV energy without entropy= -678.9861273291 energy(sigma->0) = -678.98612733 d Force = 0.1040291E-01[-0.105E-02, 0.219E-01] d Energy = 0.1056643E-01-0.164E-03 d Force =-0.3973581E+02[-0.396E+02,-0.399E+02] d Ewald =-0.3973553E+02-0.276E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5810747E-03 (-0.1278358E+01) number of electron 560.0000012 magnetization augmentation part 34.7742537 magnetization free energy = -0.669560008222E+03 energy without entropy= -0.669560008222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2676050E-01 (-0.2955439E-01) number of electron 560.0000012 magnetization augmentation part 34.7764917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 free energy = -0.669586768724E+03 energy without entropy= -0.669586768724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1512452E-02 (-0.6066674E-03) number of electron 560.0000012 magnetization augmentation part 34.7756845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 1.0217 1.9798 free energy = -0.669585256272E+03 energy without entropy= -0.669585256272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4361265E-03 (-0.5828665E-03) number of electron 560.0000012 magnetization augmentation part 34.7746417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.1927 0.8963 0.8963 free energy = -0.669584820146E+03 energy without entropy= -0.669584820146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1602045E-04 (-0.1177399E-03) number of electron 560.0000012 magnetization augmentation part 34.7747835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.4013 0.8584 0.9781 0.9781 free energy = -0.669584804125E+03 energy without entropy= -0.669584804125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1870529E-04 (-0.4142936E-04) number of electron 560.0000012 magnetization augmentation part 34.7747835 magnetization free energy = -0.669584822830E+03 energy without entropy= -0.669584822830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8757 2 -38.8152 3 -38.5130 4 -38.4598 5 -38.2837 6 -38.5059 7 -38.6020 8 -38.6576 9 -42.7069 10 -42.6871 11 -43.5221 12 -43.1892 13 -44.4710 14 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0.40636 0.088452 0.018078 -0.018975 6.60132 9.51739 0.60828 -0.026027 0.071305 -0.018291 0.58301 1.11587 0.09784 -0.012605 -0.038458 0.052439 0.21658 14.50684 1.09557 -0.010656 0.014574 -0.004636 2.15416 1.15771 0.31827 0.079436 0.131054 0.088761 1.26231 15.30829 0.22964 -0.034063 -0.044168 0.017517 7.42866 1.84690 4.25592 0.008365 0.000365 0.025839 7.65396 14.28100 3.99218 -0.054082 0.046507 -0.043433 6.99429 2.87608 3.13857 0.005669 -0.027108 -0.006428 7.24948 13.18595 2.91697 -0.077420 -0.006710 -0.054367 6.04757 0.00983 7.45218 0.083714 0.027425 -0.011814 4.52647 -0.23545 7.40214 0.031753 0.045106 0.015062 ----------------------------------------------------------------------------------- total drift: 0.082326 0.025662 -0.192451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0125749620 eV energy without entropy= -679.0125749620 energy(sigma->0) = -679.01257496 d Force = 0.2586851E-01[ 0.167E-01, 0.351E-01] d Energy = 0.2644763E-01-0.579E-03 d Force =-0.2473576E+02[-0.246E+02,-0.248E+02] d Ewald =-0.2473542E+02-0.344E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026448 1 .order -0.025869 -0.035077 -0.016660 (g-gl).g = 0.110E+00 g.g = 0.120E+00 gl.gl = 0.101E+00 g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho =-0.270E-02 gamma = 1.08945 trial = 0.29883 opt step = 0.50391 (harmonic = 0.56916) maximal distance =0.01918654 next E = -679.018479 (d E = -0.03235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6014865E-02 (-0.6021996E+00) number of electron 560.0000032 magnetization augmentation part 34.7716608 magnetization free energy = -0.669578789260E+03 energy without entropy= -0.669578789260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1263187E-01 (-0.1395198E-01) number of electron 560.0000032 magnetization augmentation part 34.7729169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 0.9183 free energy = -0.669591421135E+03 energy without entropy= -0.669591421135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7052551E-03 (-0.2860104E-03) number of electron 560.0000032 magnetization augmentation part 34.7726960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 1.0210 1.9919 free energy = -0.669590715880E+03 energy without entropy= -0.669590715880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1832723E-03 (-0.2707962E-03) number of electron 560.0000032 magnetization augmentation part 34.7721245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.2025 0.8969 0.8969 free energy = -0.669590532608E+03 energy without entropy= -0.669590532607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3506437E-05 (-0.5536764E-04) number of electron 560.0000032 magnetization augmentation part 34.7721245 magnetization free energy = -0.669590536114E+03 energy without entropy= -0.669590536114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.071776 0.135934 0.29034 10.40319 1.92003 -0.110205 0.094396 -0.040510 4.48121 2.96049 1.91995 0.058042 -0.038110 -0.055070 4.64777 13.09683 2.15238 -0.036339 0.003833 -0.063517 2.00953 8.25298 5.65196 -0.002703 -0.049497 -0.016610 8.26192 8.34786 6.68929 0.002739 0.011002 0.066722 2.98847 14.42617 6.37825 -0.005394 -0.003943 0.027054 2.62223 1.88537 6.51035 0.008156 0.058265 0.027695 6.67407 -0.01584 5.06111 0.016786 0.015814 -0.006581 0.60515 0.04517 3.18334 0.021550 -0.028582 -0.028227 5.87904 6.12188 3.55592 -0.039682 -0.010384 0.005592 5.46708 9.57824 3.59265 -0.012700 0.021878 0.035523 4.40583 11.88175 8.71657 -0.011252 0.171003 0.100595 4.72630 4.69499 8.69448 -0.041407 0.024934 -0.069307 9.00493 11.89361 8.36539 -0.080082 -0.064769 0.055110 9.38476 3.81727 8.48820 -0.024472 -0.012070 0.053787 7.20634 13.56305 8.33718 0.109002 0.046812 -0.100627 7.30943 2.46751 8.55531 -0.016007 -0.008778 -0.037693 9.51414 14.28550 8.55561 -0.097416 0.098439 0.016300 9.57822 1.46154 8.43116 0.002530 0.053130 0.015118 5.43351 9.66221 8.64634 -0.087628 -0.048873 -0.001269 3.51463 6.78074 8.32536 0.018757 0.118708 -0.000373 3.00992 9.92936 8.45690 0.086263 0.035804 0.015572 2.33938 4.68289 8.13431 0.021106 0.007847 0.012773 8.70245 13.38124 6.45573 -0.044331 0.028773 -0.181418 8.63613 2.58620 6.50524 -0.072665 -0.039815 0.114005 4.46861 10.63688 6.63438 0.010478 0.003403 0.112814 3.99786 5.31823 6.44627 0.039394 -0.002117 -0.035831 0.48697 7.88426 8.90835 -0.082835 -0.088406 0.005331 2.88411 7.69641 -0.03322 0.146584 -0.080103 -0.030446 7.54296 10.94241 5.34175 -0.054996 0.046744 -0.025330 7.40869 5.07033 5.90336 -0.071212 0.013952 -0.095320 2.34303 15.21941 9.33432 0.059833 0.106263 0.000679 2.38324 1.77478 10.00934 0.065348 -0.163301 -0.056770 7.00968 11.25406 10.10744 -0.019526 0.123532 0.059200 7.46451 5.77451 8.44163 -0.110071 -0.078298 0.156680 0.74252 11.09115 6.12496 -0.012324 -0.064087 -0.026669 0.65551 5.20468 5.96743 0.072915 0.005673 0.055534 3.20348 7.63852 2.64528 -0.098414 0.111144 0.009846 4.16065 4.36357 1.42144 -0.114886 -0.043735 -0.030395 3.82308 11.86491 1.75655 0.004253 -0.024902 0.021920 8.21059 4.69275 1.28186 -0.123123 -0.088425 -0.131741 8.65655 9.94124 1.30187 -0.022576 0.038218 0.034263 1.00222 5.39833 1.43629 -0.054272 0.135661 0.045060 0.91265 11.50831 1.15205 0.081237 0.161111 0.025177 8.88998 7.02923 1.47640 0.156903 -0.054595 -0.030718 1.28850 9.24777 1.96583 -0.089723 0.022662 -0.031637 3.85669 1.89779 1.13915 0.013443 0.062852 0.010412 3.80199 14.21540 1.54825 0.029510 0.008664 0.016246 6.02314 2.94711 1.74192 0.076777 -0.115274 -0.020363 6.00936 13.06590 1.61470 -0.062714 -0.030985 0.103297 9.13208 5.49559 3.38716 0.040713 -0.019893 0.116611 0.09653 10.81176 3.34021 0.058742 -0.106009 -0.052272 4.17764 2.84522 3.36167 0.011805 -0.034271 0.100004 4.63217 13.24399 3.62581 0.002927 -0.017095 -0.014674 8.05074 0.92090 0.42703 0.022975 0.054181 -0.021915 4.85886 -1.58738 9.98756 0.071827 0.081017 0.030010 0.89217 2.92523 4.22229 -0.031577 0.034289 0.030945 1.14506 13.34193 4.22268 0.000574 0.012779 0.009436 6.29685 6.64222 0.30999 0.009236 -0.208368 -0.046671 5.70065 9.21965 0.35553 0.031953 0.053683 0.064488 1.43589 0.70534 -0.16635 -0.146299 0.007491 -0.054855 0.96845 14.34593 0.49468 0.091134 -0.023005 -0.054577 7.53245 2.79344 3.97377 -0.047082 -0.045822 -0.022094 7.85811 13.36785 3.67890 0.085124 0.024404 0.117083 5.23785 0.12209 7.99115 -0.206811 -0.047305 -0.091544 -0.29434 8.04139 8.27680 0.021424 -0.004981 -0.000627 0.23032 7.13843 9.47799 0.056910 0.039399 -0.055002 3.49522 7.94795 0.70912 -0.054970 -0.070364 -0.233494 3.33730 6.99260 -0.53480 -0.093131 0.060133 0.044701 6.82484 10.58662 4.74595 -0.030925 -0.011841 -0.008734 6.82726 5.56724 5.27912 0.009854 -0.064293 0.070574 7.76798 10.19933 5.96860 -0.033775 0.034947 -0.013320 7.37551 5.44279 6.84733 0.104086 0.030779 -0.042612 2.55025 15.10909 8.36912 0.107430 -0.021068 -0.163769 2.36387 0.78648 9.77288 -0.020863 0.015054 -0.002657 1.44951 14.79926 9.35899 -0.184946 -0.029340 0.059748 2.03372 1.83615 10.91230 0.017946 0.053523 0.005140 7.86849 11.33882 9.60162 -0.094933 -0.040478 0.017271 8.15284 5.09960 8.67526 -0.050515 -0.060789 -0.075493 6.53212 10.47326 9.69953 -0.002612 0.012587 -0.053004 6.62165 5.43631 8.82414 0.007029 -0.020073 -0.081009 0.88459 10.11830 6.02658 -0.056870 0.106145 0.030225 0.31219 6.11087 6.09699 -0.020510 0.025614 -0.035645 0.44923 11.25507 7.06164 -0.048176 0.021838 -0.017247 1.16897 4.99142 6.79239 -0.001007 0.007599 -0.023695 2.71023 8.41052 3.00071 0.095123 0.030579 -0.008610 4.13437 7.81817 2.94299 -0.019379 -0.136715 -0.030660 7.39936 1.55127 0.79779 0.018910 -0.015855 0.007481 7.59102 0.06319 0.42782 0.000057 0.077151 -0.015394 5.15949 -0.83844 9.37556 -0.104443 -0.046142 -0.052750 3.86492 -1.56838 9.87725 0.165505 0.058352 0.122385 1.50042 2.60906 4.94501 -0.008409 0.006323 0.024088 1.74553 13.62564 4.97428 0.024561 0.032958 -0.007372 0.71641 2.09664 3.70037 -0.042292 -0.001035 -0.022419 0.88256 14.22426 3.81456 -0.010083 0.079298 -0.055953 5.87458 7.54974 0.39465 0.000324 0.143323 0.032594 5.12702 9.75471 0.94432 0.089768 0.031570 0.052920 7.25146 6.85583 0.40383 0.158143 0.047533 -0.014381 6.60295 9.51918 0.60595 -0.084343 0.055411 -0.029345 0.58101 1.11234 0.10194 0.082327 -0.072903 0.021481 0.21426 14.50845 1.09099 -0.055570 0.027138 0.030789 2.15496 1.16135 0.31889 0.064454 0.118110 0.083069 1.26338 15.30921 0.22806 -0.032040 -0.045788 0.026536 7.42985 1.84773 4.25553 0.013337 0.033231 0.019647 7.65273 14.28316 3.99147 -0.049406 -0.010894 -0.072809 6.99509 2.87659 3.13806 0.017260 -0.021362 0.010996 7.24700 13.18458 2.91771 -0.104471 -0.005271 -0.086556 6.04949 0.01217 7.45610 0.108926 0.025468 -0.019762 4.52886 -0.23417 7.39980 0.071447 0.071366 0.058328 ----------------------------------------------------------------------------------- total drift: 0.050239 -0.016295 -0.128623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0197496852 eV energy without entropy= -679.0197496852 energy(sigma->0) = -679.01974969 d Force = 0.7132906E-02[ 0.283E-02, 0.114E-01] d Energy = 0.7174723E-02-0.418E-04 d Force =-0.1686125E+02[-0.168E+02,-0.169E+02] d Ewald =-0.1686113E+02-0.117E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1149212E-01 (-0.5347013E+00) number of electron 560.0000040 magnetization augmentation part 34.7712013 magnetization free energy = -0.669602024726E+03 energy without entropy= -0.669602024726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1144125E-01 (-0.1304202E-01) number of electron 560.0000040 magnetization augmentation part 34.7721546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.669613465974E+03 energy without entropy= -0.669613465974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7308005E-03 (-0.3182605E-03) number of electron 560.0000040 magnetization augmentation part 34.7716637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 1.0505 1.7156 free energy = -0.669612735174E+03 energy without entropy= -0.669612735174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1434575E-03 (-0.2285096E-03) number of electron 560.0000040 magnetization augmentation part 34.7710379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.0754 0.9545 0.9545 free energy = -0.669612591716E+03 energy without entropy= -0.669612591716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2674780E-05 (-0.4010241E-04) number of electron 560.0000040 magnetization augmentation part 34.7710379 magnetization free energy = -0.669612594391E+03 energy without entropy= -0.669612594391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8731 2 -38.8125 3 -38.5133 4 -38.4679 5 -38.2926 6 -38.5078 7 -38.6120 8 -38.6515 9 -42.7193 10 -42.6854 11 -43.5113 12 -43.2017 13 -44.4489 14 -43.3576 15 -43.3927 16 -43.1962 17 -98.2957 18 -98.0443 19 -98.1835 20 -98.2112 21 -99.1468 22 -98.7396 23 -97.9737 24 -97.9659 25 -97.4807 26 -96.8770 27 -96.7303 28 -97.1494 29 -96.6443 30 -96.4656 31 -97.3697 32 -96.6148 33 -78.0182 34 -77.5106 35 -77.8237 36 -77.8580 37 -78.1414 38 -77.4666 39 -77.6186 40 -77.6244 41 -77.5453 42 -78.0657 43 -77.9697 44 -78.1429 45 -77.9840 46 -77.8027 47 -77.5856 48 -77.6209 49 -79.4439 50 -80.3625 51 -78.6373 52 -78.3666 53 -78.6742 54 -79.1909 55 -78.5731 56 -78.0738 57 -78.7443 58 -78.9662 59 -79.3051 60 -77.6803 61 -77.7042 62 -78.8071 63 -77.9183 64 -78.7149 65 -78.4359 66 -78.8364 67 -78.5704 68 -77.4714 69 -77.6633 70 -77.8630 71 -77.5413 72 -78.6864 73 -78.3340 74 -77.4594 75 -77.5072 76 -77.6652 77 -78.6768 78 -78.6016 79 -78.7915 80 -79.1850 81 -78.6806 82 -78.0811 83 -78.5109 84 -78.3825 85 -78.6126 86 -78.3615 87 -42.0578 88 -43.3890 89 -43.7192 90 -44.1450 91 -41.9421 92 -42.0917 93 -41.9306 94 -41.2728 95 -41.9471 96 -41.9171 97 -41.9264 98 -43.2845 99 -41.8122 100 -41.5163 101 -41.7109 102 -41.6524 103 -42.3367 104 -42.7358 105 -41.9582 106 -42.2261 107 -42.9784 108 -42.5601 109 -41.4266 110 -41.7820 111 -41.6476 112 -41.9461 113 -41.9962 114 -42.0302 115 -41.8494 116 -41.8556 117 -42.2009 118 -42.3066 119 -42.8590 120 -42.2954 121 -41.6243 122 -42.4701 123 -41.5475 124 -40.8246 125 -41.7866 126 -42.0545 127 -41.6163 128 -41.7422 129 -42.0665 130 -41.9575 E-fermi : -3.6238 XC(G=0): -4.1737 alpha+bet : -3.3226 Fermi energy: -3.6238101887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6213 2.00000 2 -31.5429 2.00000 3 -31.3928 2.00000 4 -31.3366 2.00000 5 -31.2543 2.00000 6 -31.2233 2.00000 7 -31.1875 2.00000 8 -31.0347 2.00000 9 -27.5869 2.00000 10 -27.0739 2.00000 11 -26.6636 2.00000 12 -26.5662 2.00000 13 -26.5604 2.00000 14 -26.5154 2.00000 15 -26.3531 2.00000 16 -26.3123 2.00000 17 -25.0419 2.00000 18 -23.9884 2.00000 19 -23.9514 2.00000 20 -23.9194 2.00000 21 -23.8543 2.00000 22 -23.6607 2.00000 23 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-.277E+02 -.311E+01 -.138E+03 0.463E+01 0.152E+01 0.586E+01 0.180E-03 0.422E-03 -.150E-02 -.600E+02 0.301E+01 -.435E+02 0.668E+02 -.376E+01 0.392E+02 -.686E+01 0.789E+00 0.428E+01 -.521E-03 0.209E-02 -.734E-03 0.516E+02 0.164E+02 -.303E+02 -.575E+02 -.191E+02 0.255E+02 0.581E+01 0.277E+01 0.469E+01 0.248E-03 0.166E-02 -.293E-03 ----------------------------------------------------------------------------------------------- 0.948E+02 0.106E+02 -.777E+02 -.739E-12 0.122E-11 0.684E-11 -.949E+02 -.105E+02 0.775E+02 0.337E-02 0.110E-01 0.596E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21311 8.32120 3.71066 0.014163 -0.008637 0.040189 5.25302 7.89883 6.31167 0.029922 -0.004921 -0.019569 5.79968 13.10377 5.97102 0.006518 -0.032230 -0.010680 5.60598 2.86855 6.41033 0.024950 -0.009930 -0.019178 0.07998 -0.08680 6.21784 0.055361 -0.007827 0.020374 3.77067 0.07204 3.62266 -0.012077 -0.024960 0.020354 2.73188 5.11251 3.95227 0.023204 -0.016879 -0.000389 3.01672 11.18487 4.48438 -0.054552 -0.041036 -0.032391 9.10877 12.16564 4.80402 -0.031954 -0.001721 -0.012092 8.86504 3.95464 5.00038 -0.017371 0.019858 -0.008842 2.21083 12.98134 1.18039 -0.025010 0.023233 0.014741 1.62905 2.84639 8.48158 0.081956 -0.002165 -0.028092 1.29254 7.45195 1.17454 0.077659 -0.036380 0.106402 2.23677 8.20914 8.02882 0.055426 -0.054819 0.006274 6.13658 4.97216 1.47147 0.047756 0.004443 -0.017344 5.87289 12.83651 9.53752 0.075583 -0.120636 0.031982 8.64999 13.27748 7.95169 -0.046981 0.046903 0.046568 8.65117 2.56184 8.01351 0.021896 -0.036852 0.022703 4.35046 10.51321 8.10387 -0.068293 -0.013111 0.045014 3.69010 5.34185 7.89539 0.023877 0.020500 0.007281 -0.40810 5.58774 1.91592 -0.012446 -0.054715 0.060517 0.29056 10.40331 1.92060 -0.061783 0.087317 -0.062921 4.48367 2.96055 1.91902 0.020988 -0.017252 0.017598 4.64496 13.09659 2.15331 -0.157509 -0.100610 0.076594 2.00993 8.25028 5.65231 -0.004377 -0.045394 -0.022964 8.26122 8.35384 6.69220 0.002303 0.009683 0.064701 2.98974 14.42852 6.37852 -0.012908 -0.009007 0.025054 2.62398 1.88737 6.51203 0.002260 0.060140 0.022299 6.67552 -0.01513 5.05920 0.016984 0.014968 -0.004456 0.60653 0.04500 3.18230 0.019722 -0.021285 -0.029726 5.87840 6.12179 3.55666 -0.044720 -0.006234 0.000712 5.46496 9.57939 3.59284 -0.011244 0.015586 0.036798 4.40469 11.88218 8.71994 -0.051219 -0.008577 -0.010183 4.72579 4.69306 8.69501 -0.010423 0.004017 -0.038600 9.00314 11.89363 8.36800 -0.016774 -0.090609 0.025522 9.38284 3.81656 8.49087 0.009707 0.005548 0.040319 7.20718 13.56437 8.33693 0.150521 0.008510 -0.089384 7.31010 2.46522 8.55555 0.027818 -0.011424 -0.060415 9.51230 14.28745 8.55673 -0.028966 0.104103 0.009847 9.58062 1.46137 8.42987 0.009125 0.048585 0.037577 5.43219 9.66102 8.64835 -0.095255 -0.058248 -0.006310 3.51766 6.78270 8.32549 0.026852 0.015314 -0.001081 3.00869 9.92794 8.45566 0.038022 0.020484 0.036478 2.33970 4.68409 8.13589 -0.026542 -0.022769 0.030119 8.70086 13.38215 6.45482 0.006446 0.001408 -0.132691 8.63679 2.58434 6.50691 -0.066159 -0.023441 0.050196 4.46869 10.63321 6.63609 0.005635 0.018946 0.059588 3.99944 5.31791 6.44654 0.018372 -0.016218 0.051889 0.48645 7.88090 8.90690 -0.044072 -0.016640 -0.056512 2.88690 7.69098 -0.03543 -0.009289 -0.022105 -0.054794 7.54063 10.94383 5.33945 -0.050804 0.042580 -0.017083 7.40948 5.07085 5.90508 -0.030154 -0.029104 -0.037966 2.34274 15.22259 9.33419 -0.065413 0.009602 -0.139827 2.38828 1.77449 10.00783 0.027845 -0.105095 0.031322 7.00764 11.25443 10.10852 -0.020264 0.088151 0.046301 7.46173 5.76939 8.43254 -0.039059 -0.061849 0.139583 0.73996 11.09101 6.12600 -0.011294 -0.017301 -0.041622 0.65671 5.20524 5.96932 0.029590 0.015942 -0.005649 3.19908 7.63870 2.64362 -0.002285 0.044764 0.005923 4.16140 4.36348 1.42065 -0.079854 -0.045397 -0.011680 3.81872 11.86256 1.76148 0.007345 0.034728 -0.001652 8.21340 4.69233 1.27966 -0.105126 -0.066873 -0.072146 8.65596 9.93605 1.30643 0.019903 0.068726 0.029302 1.00292 5.39931 1.44033 0.065838 0.058892 0.039479 0.91182 11.51122 1.15087 -0.011832 0.057772 0.077229 8.89663 7.02699 1.47811 0.095727 0.009209 -0.027574 1.29246 9.24974 1.96537 -0.127090 0.061556 -0.041652 3.85616 1.90015 1.13869 0.010314 0.030772 -0.015632 3.80046 14.21362 1.54998 0.003338 0.056596 -0.027008 6.02554 2.94594 1.74161 0.057515 -0.096923 -0.032070 6.00453 13.06215 1.61834 0.077503 -0.024173 0.040902 9.13213 5.49569 3.38893 0.022562 -0.048632 0.160312 0.09799 10.81050 3.34169 0.061328 -0.076830 -0.076395 4.17913 2.84353 3.36189 0.032791 -0.009864 0.049433 4.62917 13.24423 3.62761 0.004336 -0.003369 -0.046115 8.05241 0.92611 0.42468 0.036533 0.025310 -0.033284 4.85737 -1.58688 9.98514 0.075721 0.045748 0.059284 0.89067 2.92608 4.22344 -0.038976 0.013432 0.015196 1.14350 13.34389 4.22192 -0.001808 0.021805 0.009110 6.29935 6.64089 0.30830 0.019919 -0.065274 -0.026202 5.70032 9.22235 0.35797 -0.002231 0.034127 0.063262 1.43509 0.70552 -0.16586 0.061993 0.092227 0.040271 0.96873 14.34681 0.49282 0.016713 -0.031339 -0.007512 7.53171 2.79470 3.97415 -0.026089 -0.031867 -0.003044 7.85812 13.36902 3.67891 -0.011775 0.014634 0.004392 5.23520 0.12426 7.99064 0.033416 0.003735 -0.069498 -0.29478 8.04327 8.27655 0.022397 -0.008746 -0.000631 0.23190 7.13099 9.46837 0.028407 -0.040861 0.009792 3.49961 7.94379 0.69998 0.041428 -0.032906 -0.147037 3.33320 6.98715 -0.53736 -0.020740 -0.039816 -0.025495 6.82201 10.58706 4.74472 -0.031778 -0.010638 -0.013779 6.82521 5.56674 5.28648 -0.033740 -0.029319 0.012970 7.76593 10.20145 5.96700 -0.031401 0.033255 -0.009742 7.37320 5.43609 6.85354 0.108269 0.038246 -0.061202 2.55161 15.10797 8.36578 0.080643 0.000066 -0.021042 2.36543 0.78663 9.77414 -0.020085 -0.029506 -0.014171 1.44473 14.80231 9.35609 -0.036281 0.038378 0.056285 2.04092 1.84188 10.91277 0.049621 0.034904 -0.062359 7.86701 11.33880 9.60322 -0.106724 -0.034595 0.029598 8.15306 5.09695 8.66860 -0.079424 -0.048322 -0.071188 6.53123 10.47291 9.69887 0.001576 0.031432 -0.037055 6.62004 5.43410 8.81626 -0.043371 -0.052654 -0.043537 0.88104 10.11921 6.02794 -0.051451 0.058834 0.026889 0.31133 6.11102 6.09835 -0.009743 0.012321 -0.034113 0.44700 11.25565 7.06241 -0.047002 0.014499 -0.014113 1.16930 4.99231 6.79295 0.027806 -0.000174 0.021879 2.71544 8.41695 2.99387 0.060372 0.091240 0.027543 4.13311 7.80735 2.94194 -0.074059 -0.149617 -0.048944 7.40294 1.55692 0.79633 -0.001224 0.002856 0.020027 7.59110 0.06895 0.42525 0.007714 0.089489 -0.015483 5.15602 -0.83950 9.37237 -0.084354 -0.013889 -0.073192 3.86376 -1.56851 9.87689 0.145099 0.058219 0.120248 1.49855 2.60925 4.94586 -0.000018 0.000860 0.028467 1.74557 13.62787 4.97239 0.017739 0.028589 -0.014951 0.71372 2.09758 3.70050 -0.032104 0.020181 -0.005234 0.88138 14.22630 3.81263 -0.007032 0.069037 -0.047405 5.87701 7.55188 0.39467 0.044783 0.043040 0.023615 5.12979 9.75664 0.95058 0.085866 0.027063 0.055823 7.25549 6.85592 0.40135 0.090712 0.023362 -0.019403 6.60301 9.52167 0.60341 -0.043908 0.065449 -0.018539 0.58059 1.10803 0.10592 0.029815 -0.038295 0.033371 0.21129 14.51033 1.08745 0.007725 0.009943 -0.015954 2.15673 1.16651 0.32080 -0.093248 0.007475 -0.023742 1.26379 15.30927 0.22710 -0.014483 -0.023699 0.020403 7.43113 1.84902 4.25551 0.008749 0.017274 0.021640 7.65084 14.28490 3.98965 -0.042367 -0.021307 -0.069071 6.99607 2.87669 3.13779 0.008289 -0.019703 -0.000599 7.24311 13.18328 2.91695 -0.021524 0.017351 0.016693 6.05298 0.01466 7.45924 -0.017260 0.037849 0.057430 4.53214 -0.23188 7.39869 -0.042974 0.013503 -0.041462 ----------------------------------------------------------------------------------- total drift: -0.066767 0.091716 -0.145494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0430940628 eV energy without entropy= -679.0430940628 energy(sigma->0) = -679.04309406 d Force = 0.2353639E-01[ 0.159E-01, 0.311E-01] d Energy = 0.2334438E-01 0.192E-03 d Force =-0.1183829E+02[-0.118E+02,-0.119E+02] d Ewald =-0.1183830E+02 0.662E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023344 1 .order -0.023536 -0.031133 -0.015940 (g-gl).g = 0.642E-01 g.g = 0.842E-01 gl.gl = 0.120E+00 g(Force) = 0.842E-01 g(Stress)= 0.000E+00 ortho = 0.138E-01 gamma = 0.53374 trial = 0.33985 opt step = 0.69642 (harmonic = 0.69642) maximal distance =0.01753439 next E = -679.051648 (d E = -0.03190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4785996E-02 (-0.5882590E+00) number of electron 560.0000043 magnetization augmentation part 34.7699394 magnetization free energy = -0.669607805721E+03 energy without entropy= -0.669607805721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1255576E-01 (-0.1429772E-01) number of electron 560.0000043 magnetization augmentation part 34.7709661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.669620361481E+03 energy without entropy= -0.669620361481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8118187E-03 (-0.3450431E-03) number of electron 560.0000043 magnetization augmentation part 34.7703854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 1.0436 1.7378 free energy = -0.669619549663E+03 energy without entropy= -0.669619549663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1724751E-03 (-0.2485877E-03) number of electron 560.0000043 magnetization augmentation part 34.7697001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.0818 0.9505 0.9505 free energy = -0.669619377188E+03 energy without entropy= -0.669619377188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2978144E-05 (-0.4352246E-04) number of electron 560.0000043 magnetization augmentation part 34.7697001 magnetization free energy = -0.669619374210E+03 energy without entropy= -0.669619374210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8764 2 -38.8123 3 -38.5053 4 -38.4699 5 -38.2971 6 -38.5075 7 -38.6179 8 -38.6498 9 -42.7220 10 -42.6932 11 -43.5052 12 -43.2127 13 -44.4362 14 -43.3552 15 -43.4006 16 -43.1737 17 -98.2929 18 -98.0535 19 -98.1869 20 -98.2184 21 -99.1415 22 -98.7483 23 -97.9786 24 -97.9633 25 -97.4789 26 -96.8818 27 -96.7298 28 -97.1483 29 -96.6431 30 -96.4721 31 -97.3773 32 -96.6138 33 -77.9848 34 -77.5307 35 -77.8470 36 -77.8739 37 -78.0899 38 -77.4604 39 -77.6328 40 -77.6365 41 -77.5475 42 -78.0538 43 -77.9922 44 -78.1699 45 -77.9823 46 -77.8242 47 -77.6030 48 -77.6091 49 -79.4449 50 -80.3704 51 -78.6368 52 -78.3623 53 -78.6482 54 -79.1891 55 -78.5682 56 -78.1042 57 -78.7542 58 -78.9791 59 -79.3218 60 -77.6850 61 -77.6862 62 -78.7956 63 -77.9301 64 -78.7164 65 -78.4411 66 -78.8174 67 -78.5652 68 -77.4788 69 -77.6768 70 -77.8756 71 -77.5619 72 -78.6951 73 -78.3421 74 -77.4533 75 -77.4869 76 -77.6716 77 -78.6642 78 -78.6099 79 -78.7908 80 -79.1839 81 -78.6861 82 -78.0710 83 -78.5123 84 -78.3874 85 -78.6092 86 -78.3559 87 -42.0587 88 -43.4180 89 -43.7766 90 -44.1870 91 -41.9393 92 -42.1259 93 -41.9317 94 -41.2447 95 -41.8814 96 -41.9167 97 -41.8608 98 -43.2654 99 -41.8106 100 -41.5294 101 -41.6991 102 -41.6965 103 -42.3603 104 -42.7436 105 -41.9726 106 -42.2601 107 -43.0070 108 -42.5636 109 -41.4402 110 -41.7863 111 -41.6472 112 -41.9394 113 -42.0059 114 -42.0292 115 -41.8502 116 -41.8496 117 -42.1685 118 -42.3054 119 -42.8373 120 -42.3122 121 -41.6294 122 -42.4536 123 -41.4836 124 -40.8322 125 -41.7947 126 -42.0470 127 -41.6274 128 -41.7058 129 -42.0251 130 -42.0000 E-fermi : -3.6256 XC(G=0): -4.1743 alpha+bet : -3.3226 Fermi energy: -3.6256378728 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6243 2.00000 2 -31.5429 2.00000 3 -31.3911 2.00000 4 -31.3425 2.00000 5 -31.2463 2.00000 6 -31.2231 2.00000 7 -31.1896 2.00000 8 -31.0391 2.00000 9 -27.5959 2.00000 10 -27.0610 2.00000 11 -26.6544 2.00000 12 -26.5640 2.00000 13 -26.5583 2.00000 14 -26.5316 2.00000 15 -26.3627 2.00000 16 -26.3124 2.00000 17 -25.0778 2.00000 18 -23.9999 2.00000 19 -23.9696 2.00000 20 -23.9002 2.00000 21 -23.8429 2.00000 22 -23.6773 2.00000 23 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102275.45386101423.65931************ 503.68949 -26.88591 535.01645 Hartree111407.89928110761.36654************ 335.73158 -64.88663 334.39039 E(xc) -2506.19171 -2506.61362 -2506.70975 -0.01261 0.67923 1.79480 Local ************************207856.79632 -839.08770 131.29236 -827.84670 n-local -666.79138 -679.33711 -679.94103 5.84458 -0.96582 0.77026 augment 154.56460 157.82455 163.31409 -0.03270 -2.03746 -2.06375 Kinetic 10179.01308 10235.62635 10284.87848 -8.13108 -38.55752 -43.01755 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83554 -10.16145 -7.90672 0.15323 0.10961 0.48335 ------------------------------------------------------------------------------------- Total -3.61400 -1.17064 -2.65230 -1.84522 -1.25215 -0.47275 in kB -1.63302 -0.52896 -1.19846 -0.83378 -0.56579 -0.21362 external pressure = -1.12 kB Pullay 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-.273E+02 -.312E+01 -.137E+03 0.458E+01 0.152E+01 0.576E+01 0.262E-03 0.210E-03 -.174E-02 -.600E+02 0.302E+01 -.442E+02 0.666E+02 -.374E+01 0.401E+02 -.682E+01 0.773E+00 0.418E+01 -.376E-03 0.239E-02 -.104E-02 0.517E+02 0.167E+02 -.297E+02 -.577E+02 -.196E+02 0.247E+02 0.587E+01 0.282E+01 0.478E+01 0.821E-04 0.197E-02 -.625E-03 ----------------------------------------------------------------------------------------------- 0.942E+02 0.103E+02 -.779E+02 0.554E-12 0.119E-11 0.299E-11 -.943E+02 -.103E+02 0.777E+02 0.597E-02 0.580E-02 0.370E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21226 8.32086 3.71220 0.013299 -0.007598 0.032156 5.25441 7.90057 6.31151 0.025822 -0.015343 -0.020234 5.79986 13.10467 5.97159 0.006358 -0.031824 -0.006224 5.60712 2.86844 6.40945 0.020350 -0.013452 -0.021082 0.08184 -0.08686 6.21715 0.054363 -0.013262 0.019922 3.77095 0.07384 3.62108 -0.011738 -0.028089 0.023086 2.73235 5.11103 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6.60307 9.52428 0.60075 -0.003446 0.076888 -0.007978 0.58015 1.10350 0.11009 -0.025660 -0.001863 0.046012 0.20817 14.51229 1.08374 0.072764 -0.006697 -0.064784 2.15858 1.17192 0.32281 -0.253837 -0.103689 -0.132106 1.26423 15.30934 0.22610 0.002506 0.000517 0.013279 7.43247 1.85036 4.25549 0.002421 0.001148 0.023676 7.64885 14.28672 3.98774 -0.036190 -0.032332 -0.065104 6.99711 2.87680 3.13751 -0.002640 -0.016902 -0.013233 7.23902 13.18192 2.91615 0.063972 0.042186 0.122411 6.05664 0.01728 7.46253 -0.151134 0.051257 0.135591 4.53559 -0.22947 7.39753 -0.166074 -0.048244 -0.150020 ----------------------------------------------------------------------------------- total drift: -0.016340 0.048235 -0.126751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0511747613 eV energy without entropy= -679.0511747613 energy(sigma->0) = -679.05117476 d Force = 0.8195144E-02[-0.334E-03, 0.167E-01] d Energy = 0.8080698E-02 0.114E-03 d Force =-0.1236229E+02[-0.123E+02,-0.124E+02] d Ewald =-0.1236229E+02-0.733E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9432792E-02 (-0.2907465E+00) number of electron 560.0000041 magnetization augmentation part 34.7706408 magnetization free energy = -0.669628809980E+03 energy without entropy= -0.669628809980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6264320E-02 (-0.7007012E-02) number of electron 560.0000041 magnetization augmentation part 34.7712528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 0.9485 free energy = -0.669635074300E+03 energy without entropy= -0.669635074300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2985140E-03 (-0.1574358E-03) number of electron 560.0000041 magnetization augmentation part 34.7709447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 1.0603 1.6681 free energy = -0.669634775786E+03 energy without entropy= -0.669634775786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9851465E-05 (-0.1221817E-03) number of electron 560.0000041 magnetization augmentation part 34.7707136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.8871 0.9571 0.9571 free energy = -0.669634765934E+03 energy without entropy= -0.669634765934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4445472E-05 (-0.2050396E-04) number of electron 560.0000041 magnetization augmentation part 34.7707136 magnetization free energy = -0.669634770380E+03 energy without entropy= -0.669634770380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8782 2 -38.8134 3 -38.5049 4 -38.4725 5 -38.2986 6 -38.5073 7 -38.6237 8 -38.6504 9 -42.7214 10 -42.6934 11 -43.5077 12 -43.2162 13 -44.4216 14 -43.3547 15 -43.4104 16 -43.1820 17 -98.2917 18 -98.0578 19 -98.1873 20 -98.2241 21 -99.1442 22 -98.7453 23 -97.9795 24 -97.9616 25 -97.4769 26 -96.8830 27 -96.7312 28 -97.1499 29 -96.6392 30 -96.4754 31 -97.3859 32 -96.6118 33 -77.9941 34 -77.5346 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Hartree111416.33441110771.85986************ 335.66422 -64.62474 335.28180 E(xc) -2506.19676 -2506.62513 -2506.73168 -0.01127 0.68426 1.79307 Local ************************207878.60011 -838.98717 130.17564 -830.75223 n-local -666.90886 -679.33127 -680.05215 5.85316 -0.95402 0.85846 augment 154.55798 157.80187 163.35266 -0.04404 -2.04763 -2.07684 Kinetic 10178.88658 10235.26239 10285.54070 -8.28742 -38.69920 -43.26518 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83450 -10.16425 -7.89946 0.15372 0.11108 0.48403 ------------------------------------------------------------------------------------- Total -3.53697 -1.28334 -2.55524 -1.87946 -1.20090 -0.47183 in kB -1.59821 -0.57989 -1.15461 -0.84925 -0.54264 -0.21320 external pressure = -1.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 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-.296E+02 -.575E+02 -.196E+02 0.247E+02 0.585E+01 0.282E+01 0.478E+01 0.523E-03 0.295E-03 0.567E-03 ----------------------------------------------------------------------------------------------- 0.930E+02 0.106E+02 -.778E+02 -.114E-12 0.149E-12 0.701E-11 -.931E+02 -.106E+02 0.776E+02 -.259E-02 0.124E-01 0.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21177 8.32057 3.71353 0.017747 -0.004721 0.027576 5.25559 7.90166 6.31124 0.026721 -0.013319 -0.020300 5.80004 13.10504 5.97194 0.007238 -0.031774 -0.007648 5.60809 2.86825 6.40866 0.020138 -0.017018 -0.020491 0.08357 -0.08700 6.21682 0.055513 -0.016838 0.019201 3.77105 0.07487 3.62016 -0.010488 -0.029500 0.023267 2.73288 5.10984 3.95228 0.022272 -0.021839 0.007701 3.01140 11.18292 4.48765 -0.050118 -0.036040 -0.026390 9.10522 12.16763 4.80167 -0.014590 -0.003397 -0.000803 8.86315 3.95562 5.00541 -0.016919 0.018549 -0.022921 2.20280 12.98024 1.18545 0.031178 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0.015512 0.000260 0.013258 7.43342 1.85132 4.25567 -0.001641 -0.016805 0.027090 7.64716 14.28774 3.98588 -0.032658 -0.031240 -0.060938 6.99781 2.87674 3.13720 -0.006631 -0.017299 -0.017242 7.23667 13.18131 2.91658 0.059131 0.040754 0.115284 6.05797 0.01952 7.46593 -0.102571 0.041333 0.098666 4.53666 -0.22817 7.39551 -0.138597 -0.037165 -0.137025 ----------------------------------------------------------------------------------- total drift: -0.100525 0.032272 -0.132829 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0679618002 eV energy without entropy= -679.0679618002 energy(sigma->0) = -679.06796180 d Force = 0.1682683E-01[ 0.148E-01, 0.188E-01] d Energy = 0.1678704E-01 0.398E-04 d Force =-0.9527728E+01[-0.950E+01,-0.956E+01] d Ewald =-0.9527730E+01 0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016787 1 .order -0.016827 -0.018814 -0.014839 (g-gl).g = 0.126E+00 g.g = 0.114E+00 gl.gl = 0.842E-01 g(Force) = 0.114E+00 g(Stress)= 0.000E+00 ortho =-0.937E-03 gamma = 1.49139 trial = 0.16731 opt step = 0.66924 (harmonic = 0.79185) maximal distance =0.02814334 next E = -679.095698 (d E = -0.04452) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3052448E-01 (-0.2620211E+01) number of electron 560.0000032 magnetization augmentation part 34.7734199 magnetization free energy = -0.669604241459E+03 energy without entropy= -0.669604241459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5608701E-01 (-0.6293693E-01) number of electron 560.0000032 magnetization augmentation part 34.7765741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.669660328465E+03 energy without entropy= -0.669660328465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2876012E-02 (-0.1434325E-02) number of electron 560.0000032 magnetization augmentation part 34.7735100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 1.0781 1.6179 free energy = -0.669657452453E+03 energy without entropy= -0.669657452453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5247528E-03 (-0.1078342E-02) number of electron 560.0000032 magnetization augmentation part 34.7720026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.8811 0.9601 0.9601 free energy = -0.669656927700E+03 energy without entropy= -0.669656927700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6150435E-04 (-0.1907517E-03) number of electron 560.0000032 magnetization augmentation part 34.7722052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.4455 1.0329 1.0329 0.8368 free energy = -0.669656866196E+03 energy without entropy= -0.669656866196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1002392E-03 (-0.5211178E-04) number of electron 560.0000032 magnetization augmentation part 34.7723460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 2.5130 0.9392 0.9392 1.0605 1.0605 free energy = -0.669656966435E+03 energy without entropy= -0.669656966435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3190167E-04 (-0.4147347E-05) number of electron 560.0000032 magnetization augmentation part 34.7723460 magnetization free energy = -0.669656998336E+03 energy without entropy= -0.669656998336E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8817 2 -38.8159 3 -38.5090 4 -38.4788 5 -38.3002 6 -38.5044 7 -38.6402 8 -38.6524 9 -42.7149 10 -42.6876 11 -43.5151 12 -43.2211 13 -44.3766 14 -43.3524 15 -43.4406 16 -43.2258 17 -98.2916 18 -98.0656 19 -98.1956 20 -98.2386 21 -99.1477 22 -98.7388 23 -97.9795 24 -97.9504 25 -97.4684 26 -96.8829 27 -96.7377 28 -97.1519 29 -96.6267 30 -96.4821 31 -97.4117 32 -96.6055 33 -78.0250 34 -77.5431 35 -77.8333 36 -77.8735 37 -78.1145 38 -77.4864 39 -77.6321 40 -77.6661 41 -77.5531 42 -78.0780 43 -78.0139 44 -78.1817 45 -77.9528 46 -77.8318 47 -77.5818 48 -77.6428 49 -79.4422 50 -80.3721 51 -78.6263 52 -78.3472 53 -78.6094 54 -79.1862 55 -78.6123 56 -78.1711 57 -78.7543 58 -78.9837 59 -79.3845 60 -77.6911 61 -77.7369 62 -78.8285 63 -77.9331 64 -78.6874 65 -78.4781 66 -78.7830 67 -78.5231 68 -77.4522 69 -77.6721 70 -77.8915 71 -77.4510 72 -78.7074 73 -78.3175 74 -77.4671 75 -77.5089 76 -77.6825 77 -78.6870 78 -78.6238 79 -78.7811 80 -79.2015 81 -78.6911 82 -78.0481 83 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0.00000 314 3.6642 0.00000 315 3.7478 0.00000 316 3.7659 0.00000 317 3.7840 0.00000 318 3.8298 0.00000 319 3.9139 0.00000 320 3.9307 0.00000 321 3.9378 0.00000 322 3.9903 0.00000 323 4.0101 0.00000 324 4.0259 0.00000 325 4.0901 0.00000 326 4.1099 0.00000 327 4.1385 0.00000 328 4.1741 0.00000 329 4.1909 0.00000 330 4.2247 0.00000 331 4.2542 0.00000 332 4.2854 0.00000 333 4.2970 0.00000 334 4.3147 0.00000 335 4.3460 0.00000 336 4.3843 0.00000 337 4.3971 0.00000 338 4.4329 0.00000 339 4.4445 0.00000 340 4.4833 0.00000 341 4.5011 0.00000 342 4.5250 0.00000 343 4.5399 0.00000 344 4.5629 0.00000 345 4.6070 0.00000 346 4.6226 0.00000 347 4.6396 0.00000 348 4.6584 0.00000 349 4.6871 0.00000 350 4.7311 0.00000 351 4.7407 0.00000 352 4.7597 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.6284 2.00000 2 -31.5469 2.00000 3 -31.3936 2.00000 4 -31.3646 2.00000 5 -31.2496 2.00000 6 -31.2202 2.00000 7 -31.1988 2.00000 8 -31.0421 2.00000 9 -27.5642 2.00000 10 -27.0717 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251816 Edisp (eV): -9.43735 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102314.30910101471.56594************ 504.21695 -22.85584 543.69316 Hartree111440.97928110802.51445************ 335.55509 -63.87935 337.88989 E(xc) -2506.20155 -2506.64850 -2506.78638 -0.00629 0.69964 1.78723 Local ************************207942.88450 -838.92457 126.97182 -839.33221 n-local -667.19100 -679.36818 -680.33404 5.85999 -0.95191 1.02791 augment 154.53269 157.72555 163.45930 -0.08041 -2.07591 -2.11660 Kinetic 10178.48358 10234.11684 10287.47831 -8.78895 -39.09694 -43.99660 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83085 -10.17253 -7.87919 0.15599 0.11591 0.48546 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0943490545 eV energy without entropy= -679.0943490545 energy(sigma->0) = -679.09434905 d Force = 0.2564329E-01[ 0.677E-02, 0.445E-01] d Energy = 0.2638725E-01-0.744E-03 d Force =-0.2825233E+02[-0.280E+02,-0.285E+02] d Ewald =-0.2825224E+02-0.872E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1442900E-01 (-0.4710270E+00) number of electron 560.0000030 magnetization augmentation part 34.7715631 magnetization free energy = -0.669671395431E+03 energy without entropy= -0.669671395431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1009387E-01 (-0.1143235E-01) number of electron 560.0000030 magnetization augmentation part 34.7715309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 1.0083 free energy = -0.669681489304E+03 energy without entropy= -0.669681489304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8036812E-03 (-0.2727489E-03) number of electron 560.0000030 magnetization augmentation part 34.7717085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 1.0340 1.9329 free energy = -0.669680685622E+03 energy without entropy= -0.669680685622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1498187E-03 (-0.1941507E-03) number of electron 560.0000030 magnetization augmentation part 34.7716087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.2024 0.9938 0.9938 free energy = -0.669680535804E+03 energy without entropy= -0.669680535804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1519117E-04 (-0.3623281E-04) number of electron 560.0000030 magnetization augmentation part 34.7716087 magnetization free energy = -0.669680550995E+03 energy without entropy= -0.669680550995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8869 2 -38.8211 3 -38.5114 4 -38.4787 5 -38.3036 6 -38.5024 7 -38.6481 8 -38.6498 9 -42.7228 10 -42.6782 11 -43.5031 12 -43.2210 13 -44.3662 14 -43.3483 15 -43.4586 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0.59088 0.014099 0.052672 -0.021944 0.57818 1.08742 0.12705 0.030357 0.033387 0.017276 0.20073 14.51876 1.06720 -0.021871 -0.008473 0.007421 2.15405 1.18708 0.32471 0.015718 0.049208 0.061738 1.26656 15.30957 0.22322 0.051328 -0.023762 0.019885 7.43714 1.85431 4.25685 -0.013401 -0.037862 0.026196 7.63997 14.29150 3.97760 -0.024391 -0.020925 -0.046927 7.00043 2.87624 3.13557 -0.007377 -0.020067 -0.007345 7.22763 13.17926 2.91955 -0.013142 0.012147 0.015970 6.06405 0.02886 7.47969 0.062649 0.005389 -0.028094 4.54028 -0.22292 7.38591 0.014638 0.029508 -0.045363 ----------------------------------------------------------------------------------- total drift: -0.146161 0.145290 -0.017780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1198134835 eV energy without entropy= -679.1198134835 energy(sigma->0) = -679.11981348 d Force = 0.2543138E-01[ 0.184E-01, 0.325E-01] d Energy = 0.2546443E-01-0.331E-04 d Force =-0.9740782E+01[-0.972E+01,-0.976E+01] d Ewald =-0.9740723E+01-0.595E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025464 1 .order -0.025431 -0.032493 -0.018370 (g-gl).g = 0.781E-01 g.g = 0.112E+00 gl.gl = 0.114E+00 g(Force) = 0.112E+00 g(Stress)= 0.000E+00 ortho = 0.135E-01 gamma = 0.68581 trial = 0.26770 opt step = 0.61591 (harmonic = 0.61591) maximal distance =0.02049695 next E = -679.131728 (d E = -0.03738) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6408250E-02 (-0.7957099E+00) number of electron 560.0000029 magnetization augmentation part 34.7703306 magnetization free energy = -0.669674127554E+03 energy without entropy= -0.669674127554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1708769E-01 (-0.1935445E-01) number of electron 560.0000029 magnetization augmentation part 34.7705959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.669691215249E+03 energy without entropy= -0.669691215249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1363967E-02 (-0.4556828E-03) number of electron 560.0000029 magnetization augmentation part 34.7705754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 1.0279 1.9814 free energy = -0.669689851282E+03 energy without entropy= -0.669689851282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2641639E-03 (-0.3387140E-03) number of electron 560.0000029 magnetization augmentation part 34.7702673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.2309 0.9880 0.9880 free energy = -0.669689587118E+03 energy without entropy= -0.669689587118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1166101E-04 (-0.6421758E-04) number of electron 560.0000029 magnetization augmentation part 34.7702673 magnetization free energy = -0.669689598779E+03 energy without entropy= -0.669689598779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8938 2 -38.8269 3 -38.5148 4 -38.4769 5 -38.3079 6 -38.5003 7 -38.6575 8 -38.6459 9 -42.7349 10 -42.6639 11 -43.4870 12 -43.2193 13 -44.3539 14 -43.3407 15 -43.4824 16 -43.2608 17 -98.2943 18 -98.0744 19 -98.1795 20 -98.2452 21 -99.1545 22 -98.7066 23 -97.9852 24 -97.9558 25 -97.4697 26 -96.8962 27 -96.7379 28 -97.1537 29 -96.6300 30 -96.4827 31 -97.4473 32 -96.6095 33 -78.0862 34 -77.5323 35 -77.8158 36 -77.9084 37 -78.1290 38 -77.4811 39 -77.6108 40 -77.6752 41 -77.5380 42 -78.1332 43 -77.9339 44 -78.1599 45 -77.9937 46 -77.8158 47 -77.5712 48 -77.6612 49 -79.4206 50 -80.3593 51 -78.6309 52 -78.3294 53 -78.6259 54 -79.1763 55 -78.6493 56 -78.1848 57 -78.7467 58 -78.9712 59 -79.4546 60 -77.6959 61 -77.7180 62 -78.8578 63 -77.8849 64 -78.6684 65 -78.4460 66 -78.7828 67 -78.5397 68 -77.4695 69 -77.6154 70 -77.8812 71 -77.5703 72 -78.6985 73 -78.2920 74 -77.4894 75 -77.4707 76 -77.6906 77 -78.6993 78 -78.6328 79 -78.7810 80 -79.2519 81 -78.6653 82 -78.0456 83 -78.5318 84 -78.3755 85 -78.6133 86 -78.3874 87 -42.0348 88 -43.3604 89 -43.7369 90 -44.0963 91 -41.8983 92 -42.1234 93 -41.9353 94 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0.061452 0.067679 0.087765 1.44374 0.71766 -0.15552 -0.166041 -0.103227 -0.109594 0.96466 14.34902 0.48542 0.115256 0.023055 -0.103583 7.52785 2.80197 3.97820 -0.022223 -0.049038 -0.009072 7.84893 13.37553 3.66944 0.091063 0.011352 0.100010 5.23539 0.14011 7.98692 -0.237435 -0.084524 -0.048614 -0.29778 8.05340 8.27331 0.035612 -0.030390 0.002793 0.24171 7.08084 9.41580 0.020881 0.012546 -0.022931 3.53973 7.92214 0.64386 -0.105600 -0.013407 -0.337756 3.31349 6.94290 -0.56117 -0.120680 0.057943 0.023107 6.80284 10.58939 4.73566 -0.003451 0.027091 -0.011288 6.80599 5.56489 5.32364 0.049425 -0.103393 -0.003369 7.75150 10.21698 5.95727 -0.021004 0.040555 0.012446 7.36909 5.40183 6.88236 0.110101 0.104366 -0.085564 2.56210 15.10330 8.35645 0.004378 -0.027033 -0.161890 2.37265 0.78046 9.77957 -0.022098 0.012506 -0.001625 1.42712 14.82890 9.34195 -0.169901 -0.058428 -0.038057 2.08810 1.87562 10.90960 0.047150 -0.041280 0.007161 7.85270 11.33772 9.61442 -0.032892 0.023885 0.036226 8.14703 5.07569 8.62659 -0.076592 -0.099445 0.035868 6.52636 10.47641 9.69505 -0.098370 -0.070476 -0.014293 6.60086 5.41232 8.77211 0.040494 -0.076635 -0.009218 0.85684 10.12179 6.03715 -0.059304 0.121242 0.004946 0.30677 6.11213 6.10395 0.016325 0.012668 -0.022345 0.42993 11.25977 7.06594 -0.052482 0.033593 -0.010520 1.17597 4.99723 6.80226 -0.037809 0.046546 -0.080194 2.75009 8.46485 2.95849 0.139948 0.011030 0.036144 4.11689 7.73112 2.93091 -0.010762 -0.149500 -0.023905 7.42305 1.59115 0.78991 0.015324 0.023763 0.017618 7.59143 0.10791 0.40888 0.031155 0.077589 -0.026804 5.13271 -0.84272 9.34570 0.038051 -0.024381 -0.019565 3.86395 -1.56518 9.88464 0.108458 -0.003616 0.146811 1.48740 2.61027 4.95229 -0.014663 -0.009127 -0.002295 1.74610 13.64284 4.95927 -0.008284 0.017781 -0.028629 0.69668 2.10697 3.70278 -0.011359 -0.019605 -0.007994 0.87472 14.24111 3.79963 0.014744 0.010988 0.005604 5.90013 7.55519 0.39557 0.018130 0.107746 0.034869 5.15126 9.76997 0.99285 0.048649 -0.020802 0.041423 7.27643 6.85506 0.38446 0.155769 0.048531 -0.017627 6.60511 9.54272 0.58809 -0.052470 0.014835 -0.045675 0.57831 1.08309 0.13199 0.004563 0.060832 0.022063 0.19932 14.52031 1.06195 -0.118509 0.009171 0.080424 2.15207 1.19145 0.32543 0.108154 0.104661 0.126795 1.26791 15.30961 0.22260 0.048958 -0.051121 0.029386 7.43825 1.85450 4.25770 -0.011346 0.005856 0.014853 7.63718 14.29244 3.97410 -0.026495 -0.006521 -0.040865 7.00110 2.87584 3.13464 0.009127 -0.019502 0.023229 7.22503 13.17899 2.92175 -0.091786 -0.018538 -0.087734 6.06672 0.03226 7.48432 0.084124 -0.000751 -0.045416 4.54081 -0.22115 7.38133 0.109669 0.075022 0.027829 ----------------------------------------------------------------------------------- total drift: -0.131589 0.020398 -0.061080 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1313768459 eV energy without entropy= -679.1313768459 energy(sigma->0) = -679.13137685 d Force = 0.1194923E-01[ 0.329E-05, 0.239E-01] d Energy = 0.1156336E-01 0.386E-03 d Force =-0.1261863E+02[-0.126E+02,-0.126E+02] d Ewald =-0.1261849E+02-0.140E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1213406E-01 (-0.3433553E+00) number of electron 560.0000031 magnetization augmentation part 34.7695557 magnetization free energy = -0.669701721174E+03 energy without entropy= -0.669701721174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7252878E-02 (-0.8191836E-02) number of electron 560.0000031 magnetization augmentation part 34.7697713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 free energy = -0.669708974053E+03 energy without entropy= -0.669708974053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3947019E-03 (-0.1821404E-03) number of electron 560.0000031 magnetization augmentation part 34.7698339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 1.0782 1.6363 free energy = -0.669708579351E+03 energy without entropy= -0.669708579351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3634342E-04 (-0.1580171E-03) number of electron 560.0000031 magnetization augmentation part 34.7696828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.9008 0.9757 0.9757 free energy = -0.669708543007E+03 energy without entropy= -0.669708543007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1022611E-04 (-0.2743781E-04) number of electron 560.0000031 magnetization augmentation part 34.7696828 magnetization free energy = -0.669708553234E+03 energy without entropy= -0.669708553234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9017 2 -38.8317 3 -38.5156 4 -38.4795 5 -38.3135 6 -38.5053 7 -38.6655 8 -38.6478 9 -42.7399 10 -42.6624 11 -43.4828 12 -43.2201 13 -44.3506 14 -43.3399 15 -43.4938 16 -43.2545 17 -98.2966 18 -98.0792 19 -98.1757 20 -98.2484 21 -99.1533 22 -98.6993 23 -97.9916 24 -97.9617 25 -97.4699 26 -96.9031 27 -96.7392 28 -97.1575 29 -96.6330 30 -96.4867 31 -97.4565 32 -96.6111 33 -78.0613 34 -77.5437 35 -77.8202 36 -77.9136 37 -78.1248 38 -77.4871 39 -77.6222 40 -77.6742 41 -77.5389 42 -78.1340 43 -77.9377 44 -78.1646 45 -77.9951 46 -77.8219 47 -77.5754 48 -77.6595 49 -79.4152 50 -80.3634 51 -78.6334 52 -78.3335 53 -78.6223 54 -79.1717 55 -78.6574 56 -78.1914 57 -78.7490 58 -78.9739 59 -79.4794 60 -77.7044 61 -77.7197 62 -78.8449 63 -77.8794 64 -78.6762 65 -78.4273 66 -78.7857 67 -78.5415 68 -77.4778 69 -77.6312 70 -77.8852 71 -77.5588 72 -78.6994 73 -78.2884 74 -77.4941 75 -77.4851 76 -77.6941 77 -78.6955 78 -78.6393 79 -78.7836 80 -79.2616 81 -78.6593 82 -78.0391 83 -78.5344 84 -78.3771 85 -78.6133 86 -78.3937 87 -42.0180 88 -43.3598 89 -43.7451 90 -44.0990 91 -41.8966 92 -42.1396 93 -41.9391 94 -41.1416 95 -41.9463 96 -41.8514 97 -41.9263 98 -43.2811 99 -41.8856 100 -41.5979 101 -41.7916 102 -41.7147 103 -42.3453 104 -42.7500 105 -41.9369 106 -42.2003 107 -43.0733 108 -42.7682 109 -41.4397 110 -41.8109 111 -41.6042 112 -41.9984 113 -42.0312 114 -42.0463 115 -41.9126 116 -41.8081 117 -42.3134 118 -42.2570 119 -42.9431 120 -42.2742 121 -41.5944 122 -42.5270 123 -41.5697 124 -40.8510 125 -41.7757 126 -42.0513 127 -41.6098 128 -41.7787 129 -42.1276 130 -41.9335 E-fermi : -3.6440 XC(G=0): -4.1769 alpha+bet : -3.3226 Fermi energy: -3.6440498249 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6473 2.00000 2 -31.5627 2.00000 3 -31.3900 2.00000 4 -31.3889 2.00000 5 -31.2565 2.00000 6 -31.2213 2.00000 7 -31.2000 2.00000 8 -31.0548 2.00000 9 -27.5191 2.00000 10 -27.1023 2.00000 11 -26.6406 2.00000 12 -26.6093 2.00000 13 -26.5887 2.00000 14 -26.5525 2.00000 15 -26.3399 2.00000 16 -26.3255 2.00000 17 -25.0215 2.00000 18 -24.1107 2.00000 19 -23.9888 2.00000 20 -23.9537 2.00000 21 -23.8224 2.00000 22 -23.6529 2.00000 23 -23.6085 2.00000 24 -23.4806 2.00000 25 -23.4559 2.00000 26 -23.3609 2.00000 27 -23.3463 2.00000 28 -23.3182 2.00000 29 -23.2718 2.00000 30 -23.2575 2.00000 31 -23.2435 2.00000 32 -23.2173 2.00000 33 -23.1993 2.00000 34 -23.1568 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133 -9.8989 2.00000 134 -9.7950 2.00000 135 -9.7850 2.00000 136 -9.6904 2.00000 137 -9.6633 2.00000 138 -9.6560 2.00000 139 -9.6193 2.00000 140 -9.5530 2.00000 141 -9.5495 2.00000 142 -9.4105 2.00000 143 -9.3006 2.00000 144 -9.2735 2.00000 145 -9.2617 2.00000 146 -9.2449 2.00000 147 -9.1443 2.00000 148 -9.1301 2.00000 149 -9.1118 2.00000 150 -9.0889 2.00000 151 -9.0382 2.00000 152 -9.0260 2.00000 153 -9.0101 2.00000 154 -8.9129 2.00000 155 -8.8199 2.00000 156 -8.7875 2.00000 157 -8.6664 2.00000 158 -8.5791 2.00000 159 -8.4353 2.00000 160 -8.2939 2.00000 161 -8.2287 2.00000 162 -8.1246 2.00000 163 -8.0999 2.00000 164 -8.0099 2.00000 165 -7.9615 2.00000 166 -7.6801 2.00000 167 -7.5630 2.00000 168 -7.5304 2.00000 169 -7.4012 2.00000 170 -7.3482 2.00000 171 -7.2861 2.00000 172 -7.2475 2.00000 173 -7.2462 2.00000 174 -7.2002 2.00000 175 -7.1255 2.00000 176 -7.1106 2.00000 177 -7.0403 2.00000 178 -6.9903 2.00000 179 -6.9462 2.00000 180 -6.9266 2.00000 181 -6.8822 2.00000 182 -6.8623 2.00000 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283 1.3906 0.00000 284 1.5513 0.00000 285 1.6378 0.00000 286 1.8665 0.00000 287 1.9551 0.00000 288 2.2391 0.00000 289 2.3775 0.00000 290 2.5192 0.00000 291 2.6283 0.00000 292 2.6991 0.00000 293 2.7768 0.00000 294 2.8014 0.00000 295 2.9046 0.00000 296 2.9394 0.00000 297 3.0476 0.00000 298 3.0729 0.00000 299 3.1314 0.00000 300 3.1805 0.00000 301 3.2165 0.00000 302 3.2846 0.00000 303 3.3192 0.00000 304 3.3447 0.00000 305 3.3803 0.00000 306 3.4224 0.00000 307 3.4386 0.00000 308 3.4556 0.00000 309 3.5116 0.00000 310 3.5576 0.00000 311 3.5841 0.00000 312 3.6081 0.00000 313 3.6596 0.00000 314 3.6642 0.00000 315 3.7420 0.00000 316 3.7599 0.00000 317 3.7799 0.00000 318 3.8278 0.00000 319 3.8993 0.00000 320 3.9260 0.00000 321 3.9334 0.00000 322 3.9797 0.00000 323 3.9967 0.00000 324 4.0245 0.00000 325 4.0763 0.00000 326 4.0969 0.00000 327 4.1321 0.00000 328 4.1703 0.00000 329 4.1807 0.00000 330 4.2178 0.00000 331 4.2576 0.00000 332 4.2853 0.00000 333 4.2884 0.00000 334 4.3035 0.00000 335 4.3405 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-0.003363 -0.044864 -0.020038 2.88681 7.65698 -0.06020 0.279784 -0.108625 0.059847 7.52129 10.95684 5.32387 -0.056801 0.023731 -0.024867 7.41455 5.06631 5.91579 -0.142637 0.022141 -0.137395 2.32507 15.23603 9.30949 0.193278 0.148059 0.190209 2.42331 1.77164 10.00194 0.002706 -0.065612 -0.020112 6.98960 11.25620 10.11766 0.103958 0.027567 0.006503 7.44583 5.73763 8.38668 -0.125441 -0.030219 0.221251 0.72038 11.09671 6.12853 -0.006009 -0.125959 -0.015194 0.66228 5.21007 5.97637 0.040234 -0.043564 0.106381 3.17095 7.64050 2.63345 -0.131444 0.045386 -0.008929 4.16862 4.35944 1.41876 0.068700 0.038569 0.068809 3.78831 11.85182 1.79003 0.016929 0.052351 -0.015888 8.22893 4.69013 1.27184 0.056246 0.082510 0.142060 8.65700 9.91743 1.33294 -0.098712 0.109892 -0.102329 1.02709 5.39303 1.47306 -0.036463 -0.150128 0.146615 0.88969 11.52232 1.15432 -0.038776 0.097645 -0.035300 8.93666 7.02168 1.48862 -0.044957 -0.014534 0.078713 1.30494 9.26956 1.95334 0.088027 -0.154113 -0.063771 3.85654 1.91340 1.13122 0.012772 -0.107063 -0.033062 3.78513 14.20731 1.55485 0.094621 -0.134991 0.034333 6.03987 2.93465 1.73596 -0.084333 0.039073 -0.001782 5.98161 13.03466 1.64394 0.196122 -0.031208 -0.098308 9.13009 5.48655 3.41089 -0.051809 -0.046011 -0.174563 0.11264 10.80280 3.34550 0.017543 0.063533 0.139692 4.19555 2.83561 3.36248 0.025713 0.032390 0.036978 4.60726 13.24730 3.64313 -0.014518 -0.006246 -0.058047 8.06688 0.96275 0.40564 -0.030832 0.000430 -0.013669 4.85885 -1.58492 9.97872 0.006233 0.109726 -0.062786 0.87709 2.92962 4.23228 0.004674 0.050513 0.036191 1.13393 13.36050 4.21596 -0.001908 -0.002690 -0.004681 6.32307 6.64858 0.29906 -0.020664 -0.228872 0.011158 5.69551 9.23812 0.37665 0.055561 0.081945 0.097204 1.44350 0.71889 -0.15494 -0.082287 -0.075582 -0.078429 0.96450 14.34925 0.48400 0.085116 0.018878 -0.075861 7.52740 2.80266 3.97886 -0.029319 -0.064840 -0.015438 7.84760 13.37629 3.66811 0.108682 0.005696 0.112475 5.23375 0.14147 7.98638 -0.134857 -0.086298 -0.060539 -0.29820 8.05428 8.27249 0.066669 -0.040663 0.025961 0.24322 7.07480 9.40940 0.013972 -0.002253 -0.012705 3.54552 7.92003 0.63436 -0.116366 -0.009856 -0.357615 3.31060 6.93674 -0.56484 -0.122527 0.055784 0.019909 6.80026 10.58992 4.73425 -0.001917 0.029156 -0.012478 6.80328 5.56396 5.32709 0.038397 -0.093337 -0.022383 7.74936 10.21954 5.95619 -0.022021 0.043784 0.011521 7.37057 5.39931 6.88412 0.099135 0.105702 -0.102944 2.56340 15.10272 8.35511 0.000670 -0.031885 -0.183978 2.37310 0.77896 9.78002 -0.018804 0.026844 -0.005079 1.42488 14.83249 9.34003 -0.161171 -0.058801 -0.048350 2.09442 1.87915 10.90939 0.064121 -0.051874 -0.033915 7.85076 11.33788 9.61601 -0.035881 0.021025 0.043750 8.14515 5.07129 8.62193 -0.097719 -0.071988 0.041734 6.52499 10.47701 9.69473 -0.110121 -0.087379 -0.015473 6.59763 5.40789 8.76732 0.044481 -0.075744 -0.005805 0.85317 10.12229 6.03834 -0.057706 0.116821 -0.002002 0.30647 6.11243 6.10422 0.029994 -0.010669 -0.024624 0.42702 11.26063 7.06615 -0.044583 0.035730 -0.034912 1.17695 4.99823 6.80339 -0.039698 0.046925 -0.082873 2.75609 8.47139 2.95503 0.132720 0.028093 0.049069 4.11428 7.71949 2.92899 -0.040190 -0.155922 -0.032924 7.42563 1.59545 0.78944 0.020661 0.025094 0.015251 7.59152 0.11327 0.40655 0.031991 0.068411 -0.029255 5.13028 -0.84278 9.34146 0.043741 -0.042911 0.000688 3.86515 -1.56447 9.88787 0.112267 -0.013420 0.146368 1.48581 2.61035 4.95301 -0.003441 -0.016700 0.009676 1.74605 13.64494 4.95724 -0.005300 0.017405 -0.022801 0.69450 2.10839 3.70324 -0.009212 -0.027269 -0.010566 0.87417 14.24297 3.79817 0.010732 0.020229 0.001753 5.90424 7.55487 0.39600 -0.011231 0.173282 0.042629 5.15457 9.77162 0.99895 0.044945 -0.027327 0.037191 7.27931 6.85503 0.38199 0.189826 0.057057 -0.013441 6.60541 9.54606 0.58587 -0.048367 0.008848 -0.048771 0.57843 1.08074 0.13543 -0.033407 0.078778 0.027392 0.19740 14.52140 1.05916 -0.090538 0.000769 0.059231 2.15167 1.19521 0.32696 0.060465 0.062111 0.088726 1.26921 15.30921 0.22243 0.050048 -0.043241 0.025465 7.43888 1.85466 4.25839 -0.012076 0.018449 0.009394 7.63512 14.29301 3.97145 -0.024051 0.010586 -0.029973 7.00162 2.87541 3.13422 0.016227 -0.020182 0.035804 7.22254 13.17865 2.92246 -0.109518 -0.030936 -0.115155 6.06919 0.03449 7.48699 0.007872 0.005130 -0.006001 4.54207 -0.21936 7.37855 0.088338 0.059869 0.004009 ----------------------------------------------------------------------------------- total drift: -0.164401 0.069549 -0.009623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1521847180 eV energy without entropy= -679.1521847180 energy(sigma->0) = -679.15218472 d Force = 0.2085130E-01[ 0.188E-01, 0.229E-01] d Energy = 0.2080787E-01 0.434E-04 d Force =-0.7359153E+01[-0.732E+01,-0.740E+01] d Ewald =-0.7359136E+01-0.164E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020808 1 .order -0.020851 -0.022916 -0.018786 (g-gl).g = 0.148E+00 g.g = 0.132E+00 gl.gl = 0.112E+00 g(Force) = 0.132E+00 g(Stress)= 0.000E+00 ortho = 0.945E-05 gamma = 1.32358 trial = 0.17335 opt step = 0.69339 (harmonic = 0.96182) maximal distance =0.03315471 next E = -679.194953 (d E = -0.06358) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2933098E-01 (-0.3089298E+01) number of electron 560.0000036 magnetization augmentation part 34.7680310 magnetization free energy = -0.669679212025E+03 energy without entropy= -0.669679212025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6472561E-01 (-0.7355733E-01) number of electron 560.0000036 magnetization augmentation part 34.7705685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.669743937637E+03 energy without entropy= -0.669743937637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3711325E-02 (-0.1667506E-02) number of electron 560.0000036 magnetization augmentation part 34.7683085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.1027 1.5608 free energy = -0.669740226311E+03 energy without entropy= -0.669740226311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8315406E-03 (-0.1403623E-02) number of electron 560.0000036 magnetization augmentation part 34.7667126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.8861 0.9774 0.9774 free energy = -0.669739394771E+03 energy without entropy= -0.669739394771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7545474E-04 (-0.2442916E-03) number of electron 560.0000036 magnetization augmentation part 34.7667670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.4073 1.0449 1.0449 0.8433 free energy = -0.669739319316E+03 energy without entropy= -0.669739319316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1229993E-03 (-0.6347143E-04) number of electron 560.0000036 magnetization augmentation part 34.7668637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 2.4947 1.0902 1.0902 0.9591 0.9591 free energy = -0.669739442315E+03 energy without entropy= -0.669739442315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5669475E-04 (-0.4788021E-05) number of electron 560.0000036 magnetization augmentation part 34.7668637 magnetization free energy = -0.669739499010E+03 energy without entropy= -0.669739499010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9269 2 -38.8451 3 -38.5153 4 -38.4900 5 -38.3327 6 -38.5253 7 -38.6896 8 -38.6573 9 -42.7537 10 -42.6616 11 -43.4743 12 -43.2243 13 -44.3414 14 -43.3405 15 -43.5247 16 -43.2237 17 -98.3028 18 -98.0968 19 -98.1589 20 -98.2590 21 -99.1535 22 -98.6736 23 -98.0103 24 -97.9788 25 -97.4732 26 -96.9262 27 -96.7429 28 -97.1701 29 -96.6417 30 -96.5000 31 -97.4860 32 -96.6166 33 -77.9873 34 -77.5790 35 -77.8306 36 -77.9331 37 -78.1146 38 -77.5080 39 -77.6541 40 -77.6764 41 -77.5388 42 -78.1389 43 -77.9454 44 -78.1785 45 -77.9983 46 -77.8404 47 -77.5832 48 -77.6565 49 -79.3997 50 -80.3708 51 -78.6408 52 -78.3439 53 -78.6079 54 -79.1574 55 -78.6788 56 -78.2124 57 -78.7566 58 -78.9835 59 -79.5555 60 -77.7273 61 -77.7251 62 -78.8078 63 -77.8604 64 -78.7018 65 -78.3678 66 -78.7960 67 -78.5472 68 -77.5033 69 -77.6736 70 -77.8973 71 -77.5265 72 -78.7030 73 -78.2782 74 -77.5087 75 -77.5264 76 -77.7029 77 -78.6792 78 -78.6614 79 -78.7911 80 -79.2883 81 -78.6369 82 -78.0202 83 -78.5439 84 -78.3816 85 -78.6110 86 -78.4119 87 -41.9707 88 -43.3576 89 -43.7651 90 -44.1027 91 -41.8895 92 -42.1898 93 -41.9517 94 -41.1151 95 -41.9510 96 -41.8126 97 -41.9215 98 -43.2366 99 -41.9103 100 -41.5816 101 -41.8169 102 -41.7214 103 -42.3635 104 -42.7457 105 -41.9174 106 -42.2080 107 -43.1375 108 -42.8121 109 -41.4421 110 -41.8223 111 -41.5520 112 -42.0014 113 -42.0676 114 -42.0656 115 -41.9444 116 -41.8198 117 -42.4067 118 -42.2269 119 -42.9919 120 -42.2575 121 -41.6023 122 -42.5097 123 -41.5033 124 -40.8717 125 -41.7666 126 -42.0655 127 -41.6087 128 -41.7828 129 -42.0837 130 -41.9713 E-fermi : -3.6526 XC(G=0): -4.1812 alpha+bet : -3.3226 Fermi energy: -3.6525681100 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6716 2.00000 2 -31.5762 2.00000 3 -31.4143 2.00000 4 -31.3981 2.00000 5 -31.2567 2.00000 6 -31.2411 2.00000 7 -31.2109 2.00000 8 -31.0734 2.00000 9 -27.5048 2.00000 10 -27.1044 2.00000 11 -26.6714 2.00000 12 -26.6345 2.00000 13 -26.5754 2.00000 14 -26.5431 2.00000 15 -26.3547 2.00000 16 -26.3290 2.00000 17 -25.0253 2.00000 18 -24.1732 2.00000 19 -24.0379 2.00000 20 -23.9306 2.00000 21 -23.7916 2.00000 22 -23.6553 2.00000 23 -23.5738 2.00000 24 -23.4677 2.00000 25 -23.4525 2.00000 26 -23.3622 2.00000 27 -23.3595 2.00000 28 -23.3410 2.00000 29 -23.2976 2.00000 30 -23.2565 2.00000 31 -23.2496 2.00000 32 -23.2220 2.00000 33 -23.2030 2.00000 34 -23.1668 2.00000 35 -23.1206 2.00000 36 -23.0063 2.00000 37 -22.9914 2.00000 38 -22.9602 2.00000 39 -22.8738 2.00000 40 -22.8391 2.00000 41 -22.7899 2.00000 42 -22.6427 2.00000 43 -22.5618 2.00000 44 -22.5341 2.00000 45 -22.5230 2.00000 46 -22.4774 2.00000 47 -22.4736 2.00000 48 -22.4603 2.00000 49 -22.4581 2.00000 50 -22.4272 2.00000 51 -22.4152 2.00000 52 -22.3939 2.00000 53 -22.3611 2.00000 54 -22.3392 2.00000 55 -22.3261 2.00000 56 -22.2763 2.00000 57 -22.2211 2.00000 58 -22.1747 2.00000 59 -22.1625 2.00000 60 -22.0755 2.00000 61 -21.9024 2.00000 62 -21.8506 2.00000 63 -17.1906 2.00000 64 -17.1090 2.00000 65 -16.8596 2.00000 66 -16.6752 2.00000 67 -16.3687 2.00000 68 -16.3285 2.00000 69 -16.2337 2.00000 70 -16.1478 2.00000 71 -15.2125 2.00000 72 -15.1987 2.00000 73 -15.1454 2.00000 74 -15.1291 2.00000 75 -15.0550 2.00000 76 -15.0149 2.00000 77 -15.0060 2.00000 78 -14.9743 2.00000 79 -14.9369 2.00000 80 -14.9162 2.00000 81 -14.8977 2.00000 82 -14.8706 2.00000 83 -14.8285 2.00000 84 -14.7709 2.00000 85 -14.7658 2.00000 86 -14.7472 2.00000 87 -14.7403 2.00000 88 -14.7210 2.00000 89 -14.7208 2.00000 90 -14.7013 2.00000 91 -14.6949 2.00000 92 -14.6199 2.00000 93 -14.5767 2.00000 94 -14.5413 2.00000 95 -13.2424 2.00000 96 -13.1074 2.00000 97 -12.7692 2.00000 98 -12.6113 2.00000 99 -12.5890 2.00000 100 -12.3566 2.00000 101 -12.1779 2.00000 102 -12.0793 2.00000 103 -12.0093 2.00000 104 -11.9330 2.00000 105 -11.7675 2.00000 106 -11.7436 2.00000 107 -11.6969 2.00000 108 -11.5093 2.00000 109 -11.3535 2.00000 110 -11.3143 2.00000 111 -11.1655 2.00000 112 -11.1207 2.00000 113 -11.0813 2.00000 114 -11.0172 2.00000 115 -10.9682 2.00000 116 -10.9371 2.00000 117 -10.9077 2.00000 118 -10.8940 2.00000 119 -10.8735 2.00000 120 -10.8436 2.00000 121 -10.8202 2.00000 122 -10.7666 2.00000 123 -10.6526 2.00000 124 -10.6404 2.00000 125 -10.5368 2.00000 126 -10.5120 2.00000 127 -10.4048 2.00000 128 -10.3734 2.00000 129 -10.3636 2.00000 130 -10.2260 2.00000 131 -10.1754 2.00000 132 -10.0163 2.00000 133 -9.8854 2.00000 134 -9.8028 2.00000 135 -9.7764 2.00000 136 -9.6933 2.00000 137 -9.6684 2.00000 138 -9.6576 2.00000 139 -9.6333 2.00000 140 -9.5603 2.00000 141 -9.5547 2.00000 142 -9.4153 2.00000 143 -9.3178 2.00000 144 -9.2813 2.00000 145 -9.2659 2.00000 146 -9.2535 2.00000 147 -9.1625 2.00000 148 -9.1417 2.00000 149 -9.1347 2.00000 150 -9.0900 2.00000 151 -9.0702 2.00000 152 -9.0544 2.00000 153 -9.0018 2.00000 154 -8.9236 2.00000 155 -8.8255 2.00000 156 -8.7765 2.00000 157 -8.6656 2.00000 158 -8.5881 2.00000 159 -8.4554 2.00000 160 -8.3050 2.00000 161 -8.2402 2.00000 162 -8.1346 2.00000 163 -8.0983 2.00000 164 -8.0252 2.00000 165 -7.9734 2.00000 166 -7.6777 2.00000 167 -7.5496 2.00000 168 -7.5319 2.00000 169 -7.4123 2.00000 170 -7.3615 2.00000 171 -7.2839 2.00000 172 -7.2531 2.00000 173 -7.2414 2.00000 174 -7.2004 2.00000 175 -7.1198 2.00000 176 -7.1066 2.00000 177 -7.0493 2.00000 178 -6.9781 2.00000 179 -6.9619 2.00000 180 -6.9351 2.00000 181 -6.8914 2.00000 182 -6.8710 2.00000 183 -6.8100 2.00000 184 -6.8017 2.00000 185 -6.7083 2.00000 186 -6.7034 2.00000 187 -6.6788 2.00000 188 -6.6215 2.00000 189 -6.5823 2.00000 190 -6.5557 2.00000 191 -6.5542 2.00000 192 -6.5236 2.00000 193 -6.4811 2.00000 194 -6.4759 2.00000 195 -6.4465 2.00000 196 -6.4265 2.00000 197 -6.4114 2.00000 198 -6.3839 2.00000 199 -6.3196 2.00000 200 -6.2985 2.00000 201 -6.2596 2.00000 202 -6.2295 2.00000 203 -6.2121 2.00000 204 -6.2017 2.00000 205 -6.1309 2.00000 206 -6.1135 2.00000 207 -6.1097 2.00000 208 -6.0898 2.00000 209 -6.0771 2.00000 210 -5.9745 2.00000 211 -5.9475 2.00000 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-.132E+02 0.894E+02 -.314E+02 0.161E+01 -.735E+01 -.243E+01 -.493E-03 0.960E-03 0.199E-03 0.188E+02 0.131E+02 0.112E+03 -.226E+02 -.126E+02 -.118E+03 0.387E+01 -.574E+00 0.631E+01 -.895E-03 0.524E-03 0.236E-03 0.241E+02 0.256E+01 0.131E+03 -.292E+02 -.428E+01 -.137E+03 0.485E+01 0.167E+01 0.583E+01 -.931E-03 0.130E-02 0.119E-02 -.618E+02 0.355E+01 -.478E+02 0.686E+02 -.425E+01 0.440E+02 -.702E+01 0.727E+00 0.386E+01 0.981E-03 0.126E-02 -.183E-02 0.497E+02 0.172E+02 -.277E+02 -.553E+02 -.200E+02 0.228E+02 0.564E+01 0.278E+01 0.484E+01 -.307E-03 0.122E-02 -.161E-02 ----------------------------------------------------------------------------------------------- 0.897E+02 0.144E+02 -.771E+02 0.384E-12 0.597E-12 -.124E-11 -.899E+02 -.144E+02 0.772E+02 -.159E-01 -.129E-01 -.389E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20987 8.31787 3.72730 0.009919 0.004991 0.004748 5.26836 7.91020 6.30713 -0.001191 -0.022284 -0.000913 5.80173 13.10543 5.97321 -0.015632 -0.016373 -0.006161 5.61915 2.86396 6.39914 0.009203 -0.030621 -0.017191 0.10530 -0.09032 6.21527 0.025808 0.004837 0.015857 3.77148 0.07991 3.61347 0.001184 -0.047739 0.022500 2.73920 5.09530 3.95501 -0.002550 -0.044277 0.057726 2.98395 11.17054 4.49787 -0.034577 -0.017445 0.011128 9.09137 12.17449 4.79185 0.025188 0.004911 -0.027199 8.85469 3.96066 5.01882 0.031306 -0.005244 -0.082251 2.18164 12.98843 1.20702 -0.048511 -0.054686 -0.008449 1.64875 2.84586 8.49137 0.031536 0.029038 -0.013963 1.37654 7.42852 1.26531 0.083121 -0.013548 0.024207 2.24546 8.18798 8.01802 -0.007317 0.016465 0.043203 6.16068 4.97607 1.47274 0.023640 -0.064902 -0.044890 5.87285 12.82123 9.54050 -0.148312 0.078842 -0.074478 8.65037 13.28477 7.95365 -0.286004 -0.043384 0.064666 8.65916 2.55185 8.02345 -0.006411 -0.138916 -0.016095 4.33600 10.49702 8.11696 -0.140471 0.037686 0.153388 3.69821 5.34262 7.90529 -0.093086 -0.133848 -0.136201 -0.38488 5.58077 1.93773 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8.43527 -0.119393 0.121871 -0.016685 5.40735 9.64103 8.67231 0.009584 -0.065369 0.040945 3.54604 6.78233 8.32786 -0.013180 0.139552 0.077608 2.99062 9.91704 8.45903 -0.024143 -0.051793 -0.019614 2.33815 4.69812 8.15537 0.020762 0.036431 -0.028697 8.70487 13.38022 6.45668 -0.006344 0.034903 -0.119306 8.63483 2.57531 6.51510 0.050794 0.063659 0.131831 4.47177 10.61795 6.65346 0.015911 0.044706 -0.123136 4.00937 5.31219 6.45770 -0.021526 -0.011794 -0.016862 0.48924 7.85220 8.88863 -0.054951 0.009425 -0.112023 2.88762 7.64349 -0.07049 0.308316 -0.100101 0.112856 7.51337 10.96239 5.31847 -0.033525 -0.014484 0.000289 7.41276 5.06329 5.91561 -0.090453 0.012939 -0.046552 2.32042 15.24165 9.30046 0.197354 0.147115 0.369070 2.43602 1.76987 9.99752 -0.069576 -0.072814 0.120457 6.98283 11.25561 10.12129 0.182478 0.036754 -0.006520 7.43813 5.72944 8.37931 -0.052707 -0.115304 0.235782 0.71338 11.09866 6.12757 -0.035007 -0.128681 0.084924 0.66433 5.21009 5.97921 -0.005975 0.030589 0.110151 3.15717 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-0.048156 -0.017641 0.87252 14.24855 3.79376 -0.003256 0.048727 -0.008828 5.91655 7.55391 0.39728 -0.103210 0.379728 0.069123 5.16452 9.77656 1.01727 0.036688 -0.046019 0.024745 7.28796 6.85494 0.37460 0.289686 0.081893 -0.001525 6.60632 9.55609 0.57921 -0.045561 -0.009711 -0.058044 0.57880 1.07370 0.14574 -0.146081 0.131166 0.044556 0.19165 14.52469 1.05079 -0.005977 -0.024014 -0.004142 2.15046 1.20648 0.33156 -0.077691 -0.061123 -0.022668 1.27309 15.30800 0.22193 0.051764 -0.017489 0.014300 7.44079 1.85517 4.26044 -0.015406 0.056344 -0.005611 7.62895 14.29470 3.96351 -0.017076 0.061373 0.003048 7.00318 2.87411 3.13297 0.036387 -0.020369 0.074397 7.21509 13.17766 2.92460 -0.163241 -0.066823 -0.196878 6.07658 0.04119 7.49502 -0.224785 0.023310 0.108545 4.54586 -0.21397 7.37019 0.026935 0.017005 -0.064586 ----------------------------------------------------------------------------------- total drift: -0.166066 0.023505 0.040559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1888760549 eV energy without entropy= -679.1888760549 energy(sigma->0) = -679.18887605 d Force = 0.3678183E-01[ 0.172E-01, 0.564E-01] d Energy = 0.3669134E-01 0.905E-04 d Force =-0.2159983E+02[-0.212E+02,-0.220E+02] d Ewald =-0.2159913E+02-0.700E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1006140E-01 (-0.5982843E+00) number of electron 560.0000038 magnetization augmentation part 34.7651989 magnetization free energy = -0.669729380919E+03 energy without entropy= -0.669729380919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1243136E-01 (-0.1417453E-01) number of electron 560.0000038 magnetization augmentation part 34.7654797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.669741812282E+03 energy without entropy= -0.669741812282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6744705E-03 (-0.3362936E-03) number of electron 560.0000038 magnetization augmentation part 34.7653614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.1109 1.5405 free energy = -0.669741137812E+03 energy without entropy= -0.669741137812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1387935E-03 (-0.2720151E-03) number of electron 560.0000038 magnetization augmentation part 34.7650942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 1.8867 0.9543 0.9543 free energy = -0.669740999018E+03 energy without entropy= -0.669740999018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8786919E-05 (-0.4596909E-04) number of electron 560.0000038 magnetization augmentation part 34.7650942 magnetization free energy = -0.669741007805E+03 energy without entropy= -0.669741007805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9381 2 -38.8517 3 -38.5158 4 -38.4959 5 -38.3417 6 -38.5348 7 -38.7012 8 -38.6618 9 -42.7600 10 -42.6628 11 -43.4706 12 -43.2271 13 -44.3371 14 -43.3416 15 -43.5388 16 -43.2104 17 -98.3051 18 -98.1063 19 -98.1518 20 -98.2641 21 -99.1545 22 -98.6620 23 -98.0194 24 -97.9879 25 -97.4750 26 -96.9377 27 -96.7449 28 -97.1766 29 -96.6470 30 -96.5063 31 -97.5003 32 -96.6201 33 -77.9567 34 -77.5944 35 -77.8373 36 -77.9429 37 -78.1072 38 -77.5179 39 -77.6685 40 -77.6765 41 -77.5380 42 -78.1424 43 -77.9461 44 -78.1856 45 -78.0015 46 -77.8508 47 -77.5889 48 -77.6563 49 -79.3941 50 -80.3733 51 -78.6430 52 -78.3486 53 -78.6035 54 -79.1493 55 -78.6860 56 -78.2246 57 -78.7611 58 -78.9896 59 -79.5861 60 -77.7402 61 -77.7255 62 -78.7942 63 -77.8528 64 -78.7111 65 -78.3432 66 -78.8003 67 -78.5492 68 -77.5151 69 -77.6939 70 -77.9026 71 -77.5147 72 -78.7051 73 -78.2724 74 -77.5164 75 -77.5432 76 -77.7041 77 -78.6724 78 -78.6715 79 -78.7964 80 -79.3027 81 -78.6293 82 -78.0134 83 -78.5475 84 -78.3835 85 -78.6119 86 -78.4190 87 -41.9504 88 -43.3564 89 -43.7697 90 -44.1036 91 -41.8870 92 -42.2123 93 -41.9575 94 -41.1051 95 -41.9536 96 -41.7955 97 -41.9199 98 -43.2165 99 -41.9200 100 -41.5755 101 -41.8270 102 -41.7255 103 -42.3718 104 -42.7450 105 -41.9091 106 -42.2127 107 -43.1595 108 -42.8243 109 -41.4430 110 -41.8262 111 -41.5282 112 -42.0016 113 -42.0846 114 -42.0747 115 -41.9590 116 -41.8258 117 -42.4495 118 -42.2142 119 -43.0141 120 -42.2500 121 -41.6065 122 -42.5014 123 -41.4756 124 -40.8806 125 -41.7636 126 -42.0728 127 -41.6094 128 -41.7854 129 -42.0639 130 -41.9877 E-fermi : -3.6578 XC(G=0): -4.1802 alpha+bet : -3.3226 Fermi energy: -3.6578295129 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6824 2.00000 2 -31.5828 2.00000 3 -31.4260 2.00000 4 -31.4026 2.00000 5 -31.2575 2.00000 6 -31.2505 2.00000 7 -31.2170 2.00000 8 -31.0821 2.00000 9 -27.4990 2.00000 10 -27.1050 2.00000 11 -26.6858 2.00000 12 -26.6466 2.00000 13 -26.5697 2.00000 14 -26.5399 2.00000 15 -26.3686 2.00000 16 -26.3254 2.00000 17 -25.0247 2.00000 18 -24.1951 2.00000 19 -24.0614 2.00000 20 -23.9209 2.00000 21 -23.7774 2.00000 22 -23.6579 2.00000 23 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102379.70257101538.54462************ 491.22202 -14.75357 561.40809 Hartree111492.59741110848.80910************ 332.46426 -59.39191 347.00918 E(xc) -2506.07453 -2506.55066 -2506.80223 -0.00935 0.73899 1.78729 Local ************************208056.96649 -823.86011 115.97223 -865.85790 n-local -667.15940 -678.73414 -680.00281 5.49825 -1.05181 1.32727 augment 154.31409 157.52551 163.75668 -0.05122 -2.18341 -2.09610 Kinetic 10175.16010 10231.99809 10292.16683 -7.21020 -40.03060 -44.67795 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83710 -10.24391 -7.86029 0.14708 0.13507 0.48160 ------------------------------------------------------------------------------------- Total -5.57002 -0.56035 -2.10834 -1.79927 -0.56501 -0.61852 in kB -2.51686 -0.25320 -0.95267 -0.81301 -0.25530 -0.27948 external pressure = -1.24 kB Pullay 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6.60671 9.56050 0.57628 -0.048287 -0.019400 -0.063581 0.57896 1.07060 0.15027 -0.192594 0.152072 0.051328 0.18912 14.52613 1.04711 0.031037 -0.035373 -0.031648 2.14993 1.21143 0.33358 -0.136751 -0.115291 -0.071447 1.27480 15.30747 0.22171 0.052449 -0.007277 0.009338 7.44163 1.85539 4.26135 -0.016672 0.071886 -0.012709 7.62623 14.29545 3.96001 -0.013431 0.081983 0.016668 7.00386 2.87354 3.13242 0.045080 -0.020841 0.090544 7.21182 13.17722 2.92554 -0.186051 -0.083258 -0.231875 6.07983 0.04413 7.49854 -0.325891 0.029854 0.155595 4.54753 -0.21160 7.36652 0.000222 -0.002914 -0.095937 ----------------------------------------------------------------------------------- total drift: -0.191265 0.064502 0.125147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1929955075 eV energy without entropy= -679.1929955075 energy(sigma->0) = -679.19299551 d Force = 0.3944736E-02[ 0.329E-03, 0.756E-02] d Energy = 0.4119453E-02-0.175E-03 d Force =-0.9265956E+01[-0.920E+01,-0.933E+01] d Ewald =-0.9265871E+01-0.852E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1576403E-01 (-0.4243559E+00) number of electron 560.0000043 magnetization augmentation part 34.7658307 magnetization free energy = -0.669756763046E+03 energy without entropy= -0.669756763046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8965404E-02 (-0.1006528E-01) number of electron 560.0000043 magnetization augmentation part 34.7662804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.669765728451E+03 energy without entropy= -0.669765728451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4254803E-03 (-0.2331563E-03) number of electron 560.0000043 magnetization augmentation part 34.7658668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 1.0742 1.6103 free energy = -0.669765302970E+03 energy without entropy= -0.669765302970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4027090E-04 (-0.1926885E-03) number of electron 560.0000043 magnetization augmentation part 34.7655731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.9641 0.9542 0.9542 free energy = -0.669765262700E+03 energy without entropy= -0.669765262700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8471776E-05 (-0.3444608E-04) number of electron 560.0000043 magnetization augmentation part 34.7655731 magnetization free energy = -0.669765271171E+03 energy without entropy= -0.669765271171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9439 2 -38.8528 3 -38.5170 4 -38.5010 5 -38.3485 6 -38.5419 7 -38.7104 8 -38.6632 9 -42.7617 10 -42.6652 11 -43.4709 12 -43.2325 13 -44.3273 14 -43.3388 15 -43.5463 16 -43.2131 17 -98.3077 18 -98.1060 19 -98.1537 20 -98.2695 21 -99.1491 22 -98.6647 23 -98.0270 24 -97.9924 25 -97.4715 26 -96.9378 27 -96.7522 28 -97.1862 29 -96.6484 30 -96.5138 31 -97.5088 32 -96.6194 33 -77.9523 34 -77.5929 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Hartree111500.43108110854.97280************ 332.01373 -59.54315 348.11399 E(xc) -2506.06664 -2506.54806 -2506.81978 -0.00335 0.74552 1.78698 Local ************************208074.63473 -823.17445 116.75709 -868.45501 n-local -667.17633 -678.85493 -680.13025 5.46197 -1.11059 1.32586 augment 154.30301 157.49602 163.80745 -0.06609 -2.20126 -2.10447 Kinetic 10174.60370 10231.71015 10293.02389 -7.39256 -40.19952 -44.76925 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83456 -10.25490 -7.86032 0.14848 0.13742 0.48117 ------------------------------------------------------------------------------------- Total -5.63970 -0.70722 -2.02753 -1.72058 -0.66929 -0.72762 in kB -2.54834 -0.31956 -0.91615 -0.77746 -0.30242 -0.32878 external pressure = -1.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 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-.269E+02 -.550E+02 -.201E+02 0.219E+02 0.562E+01 0.278E+01 0.490E+01 0.852E-03 0.497E-03 -.478E-03 ----------------------------------------------------------------------------------------------- 0.888E+02 0.148E+02 -.763E+02 -.114E-11 -.139E-12 0.110E-11 -.890E+02 -.147E+02 0.766E+02 0.142E-01 -.318E-02 -.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20992 8.31726 3.73092 0.006263 0.002680 0.003137 5.27175 7.91186 6.30588 -0.011763 -0.026576 0.007857 5.80196 13.10488 5.97311 -0.018651 -0.013122 -0.004373 5.62231 2.86221 6.39629 0.007305 -0.035426 -0.017701 0.11185 -0.09139 6.21526 0.022706 0.004562 0.016853 3.77151 0.07992 3.61231 0.006780 -0.046197 0.023656 2.74092 5.09071 3.95663 -0.008259 -0.052395 0.066276 2.97613 11.16683 4.50032 -0.024524 -0.014020 0.014900 9.08837 12.17608 4.78899 0.027336 0.014693 -0.018800 8.85284 3.96189 5.02052 0.042042 -0.005563 -0.094730 2.17761 12.99168 1.21250 -0.101737 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0.002586 0.007395 7.44223 1.85600 4.26203 -0.022593 0.045298 -0.009149 7.62388 14.29655 3.95719 -0.003376 0.079613 0.026894 7.00470 2.87295 3.13250 0.035006 -0.021894 0.077018 7.20799 13.17636 2.92496 -0.121078 -0.072168 -0.162334 6.08063 0.04677 7.50241 -0.264278 0.020475 0.113490 4.54892 -0.20964 7.36288 0.013178 -0.000414 -0.089583 ----------------------------------------------------------------------------------- total drift: -0.178957 0.098764 0.164420 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2196800585 eV energy without entropy= -679.2196800585 energy(sigma->0) = -679.21968006 d Force = 0.2669439E-01[ 0.233E-01, 0.301E-01] d Energy = 0.2668455E-01 0.984E-05 d Force =-0.7681698E+01[-0.763E+01,-0.773E+01] d Ewald =-0.7681723E+01 0.250E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026685 1 .order -0.026694 -0.030109 -0.023280 (g-gl).g = 0.207E+00 g.g = 0.245E+00 gl.gl = 0.132E+00 g(Force) = 0.245E+00 g(Stress)= 0.000E+00 ortho = 0.144E-02 gamma = 1.56850 trial = 0.12199 opt step = 0.48798 (harmonic = 0.53782) maximal distance =0.03662186 next E = -679.259365 (d E = -0.06637) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4356658E-01 (-0.3825613E+01) number of electron 560.0000063 magnetization augmentation part 34.7686566 magnetization free energy = -0.669721696119E+03 energy without entropy= -0.669721696119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8068039E-01 (-0.9071820E-01) number of electron 560.0000063 magnetization augmentation part 34.7724035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 0.8900 free energy = -0.669802376514E+03 energy without entropy= -0.669802376514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4084350E-02 (-0.2116975E-02) number of electron 560.0000063 magnetization augmentation part 34.7681876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 1.0941 1.5481 free energy = -0.669798292164E+03 energy without entropy= -0.669798292164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9443302E-03 (-0.1664761E-02) number of electron 560.0000063 magnetization augmentation part 34.7659493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.9563 0.9549 0.9549 free energy = -0.669797347834E+03 energy without entropy= -0.669797347834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8574473E-04 (-0.2946527E-03) number of electron 560.0000063 magnetization augmentation part 34.7661245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.4399 1.0369 1.0369 0.8325 free energy = -0.669797262089E+03 energy without entropy= -0.669797262089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1410676E-03 (-0.8472420E-04) number of electron 560.0000063 magnetization augmentation part 34.7662622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 2.4997 1.0595 1.0595 0.9495 0.9495 free energy = -0.669797403157E+03 energy without entropy= -0.669797403157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5158046E-04 (-0.5825587E-05) number of electron 560.0000063 magnetization augmentation part 34.7662622 magnetization free energy = -0.669797454737E+03 energy without entropy= -0.669797454737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9561 2 -38.8512 3 -38.5209 4 -38.5125 5 -38.3648 6 -38.5592 7 -38.7328 8 -38.6653 9 -42.7647 10 -42.6678 11 -43.4763 12 -43.2440 13 -44.2916 14 -43.3285 15 -43.5627 16 -43.2302 17 -98.3132 18 -98.1021 19 -98.1592 20 -98.2780 21 -99.1321 22 -98.6704 23 -98.0432 24 -98.0100 25 -97.4581 26 -96.9338 27 -96.7721 28 -97.2109 29 -96.6506 30 -96.5346 31 -97.5303 32 -96.6178 33 -77.9419 34 -77.5848 35 -77.8245 36 -77.8949 37 -78.2130 38 -77.5215 39 -77.6358 40 -77.6996 41 -77.5426 42 -78.0983 43 -77.9987 44 -78.2366 45 -77.9691 46 -77.8645 47 -77.5568 48 -77.7039 49 -79.3847 50 -80.3968 51 -78.6412 52 -78.3693 53 -78.5317 54 -79.1186 55 -78.7050 56 -78.2198 57 -78.7696 58 -79.0084 59 -79.6724 60 -77.7473 61 -77.7446 62 -78.7918 63 -77.8573 64 -78.7144 65 -78.3571 66 -78.7813 67 -78.5076 68 -77.5235 69 -77.7138 70 -77.9409 71 -77.5475 72 -78.6597 73 -78.2932 74 -77.5488 75 -77.5669 76 -77.7370 77 -78.6963 78 -78.6980 79 -78.8043 80 -79.2894 81 -78.6592 82 -77.9856 83 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0.00000 314 3.6673 0.00000 315 3.7290 0.00000 316 3.7488 0.00000 317 3.7608 0.00000 318 3.8372 0.00000 319 3.8941 0.00000 320 3.9268 0.00000 321 3.9331 0.00000 322 3.9641 0.00000 323 3.9827 0.00000 324 4.0171 0.00000 325 4.0560 0.00000 326 4.0727 0.00000 327 4.1133 0.00000 328 4.1552 0.00000 329 4.1804 0.00000 330 4.1943 0.00000 331 4.2472 0.00000 332 4.2744 0.00000 333 4.2899 0.00000 334 4.2910 0.00000 335 4.3345 0.00000 336 4.3804 0.00000 337 4.3886 0.00000 338 4.3958 0.00000 339 4.4216 0.00000 340 4.4571 0.00000 341 4.4874 0.00000 342 4.5066 0.00000 343 4.5228 0.00000 344 4.5649 0.00000 345 4.5842 0.00000 346 4.5973 0.00000 347 4.6164 0.00000 348 4.6323 0.00000 349 4.6649 0.00000 350 4.7022 0.00000 351 4.7282 0.00000 352 4.7372 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.6990 2.00000 2 -31.5823 2.00000 3 -31.4580 2.00000 4 -31.4061 2.00000 5 -31.2754 2.00000 6 -31.2626 2.00000 7 -31.2341 2.00000 8 -31.1044 2.00000 9 -27.5202 2.00000 10 -27.0497 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2.00000 209 -6.0400 2.00000 210 -6.0073 2.00000 211 -5.9690 2.00000 212 -5.9541 2.00000 213 -5.9371 2.00000 214 -5.8963 2.00000 215 -5.8733 2.00000 216 -5.8615 2.00000 217 -5.8137 2.00000 218 -5.8000 2.00000 219 -5.7557 2.00000 220 -5.7167 2.00000 221 -5.7030 2.00000 222 -5.6538 2.00000 223 -5.6495 2.00000 224 -5.6121 2.00000 225 -5.5516 2.00000 226 -5.5113 2.00000 227 -5.4923 2.00000 228 -5.4758 2.00000 229 -5.4585 2.00000 230 -5.4521 2.00000 231 -5.4247 2.00000 232 -5.4140 2.00000 233 -5.3321 2.00000 234 -5.3108 2.00000 235 -5.2284 2.00000 236 -5.1835 2.00000 237 -5.1411 2.00000 238 -5.0780 2.00000 239 -5.0201 2.00000 240 -5.0044 2.00000 241 -4.9868 2.00000 242 -4.9157 2.00000 243 -4.8985 2.00000 244 -4.8758 2.00000 245 -4.7994 2.00000 246 -4.7000 2.00000 247 -4.6660 2.00000 248 -4.6569 2.00000 249 -4.6144 2.00000 250 -4.6043 2.00000 251 -4.5777 2.00000 252 -4.5605 2.00000 253 -4.5392 2.00000 254 -4.5246 2.00000 255 -4.4941 2.00000 256 -4.4542 2.00000 257 -4.4464 2.00000 258 -4.4284 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251915 Edisp (eV): -9.46193 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102427.16563101565.04345************ 491.79929 -17.01895 567.35091 Hartree111522.82630110872.22625************ 330.73572 -60.04545 351.37450 E(xc) -2506.03193 -2506.52614 -2506.85942 0.01490 0.76427 1.78371 Local ************************208126.18606 -821.41414 119.35657 -876.22644 n-local -666.97063 -679.05266 -680.39288 5.43617 -1.26516 1.29695 augment 154.26732 157.40158 163.95038 -0.11463 -2.25042 -2.12822 Kinetic 10172.84998 10230.71360 10295.42504 -7.99174 -40.66216 -45.01107 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.82589 -10.28805 -7.86178 0.15268 0.14432 0.48033 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2593827431 eV energy without entropy= -679.2593827431 energy(sigma->0) = -679.25938274 d Force = 0.3990697E-01[ 0.998E-02, 0.698E-01] d Energy = 0.3970268E-01 0.204E-03 d Force =-0.2246271E+02[-0.220E+02,-0.229E+02] d Ewald =-0.2246294E+02 0.231E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2263328E-02 (-0.1068987E+00) number of electron 560.0000065 magnetization augmentation part 34.7663664 magnetization free energy = -0.669795139829E+03 energy without entropy= -0.669795139829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2274179E-02 (-0.2537639E-02) number of electron 560.0000065 magnetization augmentation part 34.7664394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 0.8941 free energy = -0.669797414008E+03 energy without entropy= -0.669797414008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9629467E-04 (-0.5882402E-04) number of electron 560.0000065 magnetization augmentation part 34.7664394 magnetization free energy = -0.669797317713E+03 energy without entropy= -0.669797317713E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9573 2 -38.8514 3 -38.5222 4 -38.5152 5 -38.3673 6 -38.5626 7 -38.7366 8 -38.6662 9 -42.7654 10 -42.6692 11 -43.4775 12 -43.2456 13 -44.2870 14 -43.3271 15 -43.5656 16 -43.2325 17 -98.3149 18 -98.1020 19 -98.1591 20 -98.2788 21 -99.1316 22 -98.6697 23 -98.0464 24 -98.0139 25 -97.4566 26 -96.9325 27 -96.7757 28 -97.2149 29 -96.6516 30 -96.5385 31 -97.5333 32 -96.6186 33 -77.9394 34 -77.5848 35 -77.8223 36 -77.8888 37 -78.2271 38 -77.5224 39 -77.6324 40 -77.7035 41 -77.5432 42 -78.0925 43 -78.0064 44 -78.2424 45 -77.9651 46 -77.8650 47 -77.5514 48 -77.7089 49 -79.3836 50 -80.3990 51 -78.6417 52 -78.3720 53 -78.5233 54 -79.1149 55 -78.7068 56 -78.2184 57 -78.7707 58 -79.0104 59 -79.6833 60 -77.7476 61 -77.7486 62 -78.7910 63 -77.8576 64 -78.7175 65 -78.3585 66 -78.7787 67 -78.5016 68 -77.5251 69 -77.7162 70 -77.9471 71 -77.5508 72 -78.6560 73 -78.2970 74 -77.5526 75 -77.5716 76 -77.7414 77 -78.6991 78 -78.7015 79 -78.8053 80 -79.2871 81 -78.6623 82 -77.9829 83 -78.5818 84 -78.4160 85 -78.5931 86 -78.4464 87 -41.9757 88 -43.3076 89 -43.9988 90 -44.1951 91 -41.8779 92 -42.2944 93 -41.9733 94 -41.0912 95 -41.7381 96 -41.7361 97 -41.7517 98 -43.2671 99 -42.0192 100 -41.5890 101 -41.7589 102 -41.7508 103 -42.4662 104 -42.8014 105 -41.9268 106 -42.2908 107 -43.1854 108 -42.9096 109 -41.4785 110 -41.8779 111 -41.5840 112 -42.0880 113 -42.0990 114 -42.1002 115 -41.9703 116 -41.8159 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0.041080 0.001662 7.44434 1.85814 4.26442 -0.042485 -0.045223 0.003293 7.61565 14.30042 3.94729 0.032933 0.071137 0.061747 7.00763 2.87085 3.13275 -0.000410 -0.023691 0.029753 7.19456 13.17336 2.92294 0.099256 -0.031215 0.067646 6.08344 0.05601 7.51594 -0.045304 -0.008811 -0.031680 4.55381 -0.20276 7.35015 0.062375 0.011768 -0.065060 ----------------------------------------------------------------------------------- total drift: -0.105718 -0.033754 0.248235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2605322012 eV energy without entropy= -679.2605322012 energy(sigma->0) = -679.26053220 d Force = 0.8662944E-03[ 0.704E-04, 0.166E-02] d Energy = 0.1149458E-02-0.283E-03 d Force =-0.3658073E+01[-0.365E+01,-0.367E+01] d Ewald =-0.3658073E+01 0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1707447E-01 (-0.4794045E+00) number of electron 560.0000060 magnetization augmentation part 34.7694100 magnetization free energy = -0.669814488475E+03 energy without entropy= -0.669814488475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9698654E-02 (-0.1102005E-01) number of electron 560.0000060 magnetization augmentation part 34.7692734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.9417 free energy = -0.669824187129E+03 energy without entropy= -0.669824187129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5563967E-03 (-0.2846963E-03) number of electron 560.0000060 magnetization augmentation part 34.7691529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 1.0177 1.8993 free energy = -0.669823630733E+03 energy without entropy= -0.669823630733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6275585E-04 (-0.2498118E-03) number of electron 560.0000060 magnetization augmentation part 34.7690710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.1820 0.9116 0.9116 free energy = -0.669823567977E+03 energy without entropy= -0.669823567977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7076349E-05 (-0.4464717E-04) number of electron 560.0000060 magnetization augmentation part 34.7690710 magnetization free energy = -0.669823560900E+03 energy without entropy= -0.669823560900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9609 2 -38.8507 3 -38.5235 4 -38.5170 5 -38.3720 6 -38.5634 7 -38.7418 8 -38.6660 9 -42.7672 10 -42.6655 11 -43.4714 12 -43.2482 13 -44.2739 14 -43.3200 15 -43.5696 16 -43.2437 17 -98.3151 18 -98.0910 19 -98.1658 20 -98.2868 21 -99.1229 22 -98.6790 23 -98.0528 24 -98.0064 25 -97.4521 26 -96.9277 27 -96.7797 28 -97.2184 29 -96.6544 30 -96.5415 31 -97.5422 32 -96.6178 33 -77.9764 34 -77.5997 35 -77.8113 36 -77.8893 37 -78.2288 38 -77.5089 39 -77.6337 40 -77.6959 41 -77.5361 42 -78.1055 43 -77.9766 44 -78.2358 45 -77.9703 46 -77.8534 47 -77.5644 48 -77.7094 49 -79.3850 50 -80.4045 51 -78.6367 52 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0.022355 -0.023098 3.60253 7.89987 0.52021 0.229709 0.166627 -0.156186 3.27644 6.87305 -0.60368 -0.011095 -0.126972 -0.100062 6.77350 10.59699 4.71874 -0.011868 0.031907 -0.027951 6.77401 5.55287 5.35789 -0.023538 -0.028278 -0.140621 7.72599 10.24839 5.94553 -0.029714 0.018141 0.037866 7.38720 5.37833 6.89490 -0.034814 0.148540 -0.152608 2.57503 15.09543 8.33500 -0.127880 0.048621 0.238296 2.37772 0.76705 9.78383 0.008700 0.034926 -0.039719 1.39984 14.86853 9.31618 0.180180 0.063963 -0.086226 2.16471 1.91142 10.90089 0.047920 -0.101008 0.064709 7.83076 11.33989 9.63467 0.137341 -0.011338 -0.020770 8.11865 5.02713 8.57763 -0.051514 -0.046514 0.197407 6.50499 10.47821 9.69157 -0.052021 -0.005809 0.074734 6.56533 5.35850 8.71893 -0.049024 -0.106616 0.086072 0.81310 10.12915 6.04908 -0.036859 -0.107758 -0.041106 0.30687 6.11207 6.10592 0.054477 0.040572 -0.005514 0.39606 11.27178 7.06349 -0.049318 0.066069 0.016013 1.18560 5.01043 6.81242 0.005181 0.017077 0.034817 2.82487 8.53950 2.92232 0.200891 -0.079261 0.072436 4.07703 7.59191 2.90543 -0.137643 -0.153135 -0.040925 7.45419 1.64147 0.78485 0.026140 0.056197 0.013488 7.59353 0.16926 0.38061 0.011919 -0.030320 -0.048949 5.10832 -0.84748 9.30097 0.121394 0.075474 -0.020940 3.88159 -1.55924 9.92710 -0.027892 -0.017498 0.085645 1.47081 2.60927 4.96275 -0.006547 -0.017066 0.011696 1.74584 13.66728 4.93634 -0.001109 -0.008978 0.009492 0.67219 2.12138 3.70754 0.026276 0.004988 0.021533 0.86808 14.26427 3.78262 -0.007162 -0.010253 0.018617 5.94275 7.56606 0.40335 0.095486 -0.145565 0.026651 5.18956 9.78682 1.06407 -0.030573 -0.028104 0.110099 7.31921 6.85721 0.35648 -0.073944 -0.056374 -0.003163 6.60807 9.58038 0.56045 0.077324 0.016820 -0.037306 0.57464 1.06170 0.17180 0.054727 0.068380 -0.071387 0.17923 14.53123 1.02860 0.009152 -0.020000 -0.019310 2.14306 1.22975 0.34050 0.019665 -0.051233 0.013917 1.28484 15.30521 0.22102 0.031952 0.030692 0.009470 7.44450 1.85828 4.26512 -0.044513 -0.054256 0.004983 7.61367 14.30222 3.94514 0.046838 0.003051 0.040739 7.00844 2.87003 3.13312 -0.017703 -0.021605 0.003496 7.19179 13.17221 2.92306 0.080620 -0.036525 0.045903 6.08378 0.05851 7.51942 0.014928 -0.012853 -0.060223 4.55580 -0.20072 7.34593 0.066172 0.013702 -0.053880 ----------------------------------------------------------------------------------- total drift: -0.055523 -0.045678 0.204900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2895627498 eV energy without entropy= -679.2895627498 energy(sigma->0) = -679.28956275 d Force = 0.2885630E-01[ 0.248E-01, 0.329E-01] d Energy = 0.2903055E-01-0.174E-03 d Force =-0.1182767E+02[-0.118E+02,-0.119E+02] d Ewald =-0.1182772E+02 0.529E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029031 1 .order -0.028856 -0.032947 -0.024765 (g-gl).g = 0.141E+00 g.g = 0.158E+00 gl.gl = 0.245E+00 g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho = 0.115E-02 gamma = 0.57691 trial = 0.20739 opt step = 0.82955 (harmonic = 0.83509) maximal distance =0.03738664 next E = -679.326867 (d E = -0.06633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5822826E-01 (-0.4341494E+01) number of electron 560.0000034 magnetization augmentation part 34.7789990 magnetization free energy = -0.669765339714E+03 energy without entropy= -0.669765339714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9138976E-01 (-0.1023505E+00) number of electron 560.0000034 magnetization augmentation part 34.7817444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.669856729475E+03 energy without entropy= -0.669856729475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5760261E-02 (-0.2513393E-02) number of electron 560.0000034 magnetization augmentation part 34.7773604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 1.0160 1.8067 free energy = -0.669850969214E+03 energy without entropy= -0.669850969214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1044849E-02 (-0.2082648E-02) number of electron 560.0000034 magnetization augmentation part 34.7754591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.1226 0.8991 0.8991 free energy = -0.669849924365E+03 energy without entropy= -0.669849924365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1447703E-03 (-0.3466135E-03) number of electron 560.0000034 magnetization augmentation part 34.7756152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.4195 0.8597 1.0231 1.0231 free energy = -0.669849779595E+03 energy without entropy= -0.669849779595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7561328E-04 (-0.1085392E-03) number of electron 560.0000034 magnetization augmentation part 34.7757805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.5348 0.9497 0.9497 1.0844 1.0844 free energy = -0.669849855208E+03 energy without entropy= -0.669849855208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5458020E-04 (-0.7447620E-05) number of electron 560.0000034 magnetization augmentation part 34.7757805 magnetization free energy = -0.669849909789E+03 energy without entropy= -0.669849909789E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9674 2 -38.8493 3 -38.5233 4 -38.5179 5 -38.3784 6 -38.5559 7 -38.7515 8 -38.6626 9 -42.7698 10 -42.6483 11 -43.4442 12 -43.2529 13 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270 -4.1549 2.00000 271 -4.1322 2.00000 272 -4.1111 2.00000 273 -4.1056 2.00000 274 -4.0831 2.00000 275 -4.0789 2.00000 276 -4.0070 2.00000 277 -3.9937 2.00000 278 -3.9849 2.00000 279 -3.9441 2.00000 280 -3.9234 2.00000 281 0.4455 0.00000 282 1.0108 0.00000 283 1.3896 0.00000 284 1.5746 0.00000 285 1.6418 0.00000 286 1.8593 0.00000 287 1.9631 0.00000 288 2.2611 0.00000 289 2.4180 0.00000 290 2.4645 0.00000 291 2.6329 0.00000 292 2.6711 0.00000 293 2.7820 0.00000 294 2.8199 0.00000 295 2.9093 0.00000 296 2.9450 0.00000 297 3.0582 0.00000 298 3.0873 0.00000 299 3.1488 0.00000 300 3.1711 0.00000 301 3.2170 0.00000 302 3.2571 0.00000 303 3.3078 0.00000 304 3.3227 0.00000 305 3.3707 0.00000 306 3.4138 0.00000 307 3.4293 0.00000 308 3.4555 0.00000 309 3.5160 0.00000 310 3.5399 0.00000 311 3.6071 0.00000 312 3.6248 0.00000 313 3.6374 0.00000 314 3.6739 0.00000 315 3.7257 0.00000 316 3.7578 0.00000 317 3.7660 0.00000 318 3.8250 0.00000 319 3.8996 0.00000 320 3.9320 0.00000 321 3.9332 0.00000 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0.012156 0.051980 1.44643 0.74207 -0.13975 -0.010307 -0.113356 -0.068045 0.95704 14.35484 0.46831 0.243593 0.013574 -0.171350 7.51904 2.80554 3.98509 0.102866 0.017562 0.096344 7.83218 13.38217 3.65124 -0.086675 0.225785 0.028757 5.22476 0.15575 7.97646 -0.283314 -0.023462 0.111974 -0.28980 8.05860 8.27035 -0.058972 -0.052332 -0.033217 0.26299 6.99297 9.32130 -0.078649 -0.121298 0.059244 3.62686 7.89853 0.47859 0.009817 0.093136 -0.341785 3.26488 6.84962 -0.61882 -0.051110 -0.067919 -0.049116 6.76468 10.60032 4.71286 0.012972 0.038054 -0.004889 6.76260 5.54945 5.36182 0.149271 -0.157225 -0.008487 7.71765 10.25875 5.94299 -0.024597 -0.023117 0.066738 7.39208 5.37636 6.89194 -0.060504 0.176174 -0.044378 2.57479 15.09390 8.33322 -0.088155 0.067273 0.224942 2.37935 0.76554 9.78407 0.012469 -0.026738 -0.066385 1.39695 14.88151 9.30536 0.062798 0.013860 -0.044468 2.18876 1.91820 10.89884 0.074320 -0.119977 0.001165 7.82885 11.34054 9.64021 0.024260 -0.039386 0.012844 8.10643 5.01326 8.56900 0.086105 -0.149047 0.265329 6.49596 10.47760 9.69260 -0.029675 -0.040252 0.056169 6.55306 5.33903 8.70660 0.099995 -0.031490 0.042097 0.79945 10.12751 6.05082 -0.062864 0.070736 -0.006753 0.30938 6.11155 6.10605 0.023823 0.120830 -0.004812 0.38535 11.27737 7.06051 -0.094511 0.069790 0.198511 1.18820 5.01520 6.81571 -0.006557 0.003357 0.009995 2.85291 8.55825 2.91405 0.217049 -0.044494 0.114614 4.05649 7.54656 2.89513 0.209135 -0.155211 0.080181 7.46459 1.65733 0.78357 -0.010700 0.077558 0.034446 7.59442 0.18544 0.37086 0.054905 0.056680 -0.044117 5.10498 -0.84946 9.28964 0.141638 0.252599 -0.157139 3.88628 -1.55888 9.94312 0.060870 0.031713 0.040068 1.46669 2.60788 4.96700 -0.053408 0.011631 -0.037944 1.74592 13.67436 4.93017 -0.013748 -0.033356 -0.000631 0.66591 2.12540 3.70945 0.027778 -0.021949 0.004742 0.86581 14.27171 3.77791 0.005233 -0.076457 0.045386 5.95555 7.57099 0.40709 0.176207 -0.345110 0.014307 5.19934 9.79107 1.08805 0.039378 -0.100165 0.050221 7.33221 6.85724 0.34838 -0.084706 -0.076174 0.004471 6.61148 9.59172 0.55108 -0.021220 -0.014680 -0.039704 0.57513 1.05788 0.18106 -0.130490 0.156939 -0.000423 0.17565 14.53301 1.01715 -0.178031 0.037943 0.110235 2.13930 1.23788 0.34410 0.090954 0.003602 0.074322 1.29146 15.30500 0.22069 -0.022511 -0.000313 0.034469 7.44500 1.85872 4.26723 -0.048464 -0.078925 0.010499 7.60774 14.30761 3.93868 0.087317 -0.192225 -0.017911 7.01089 2.86755 3.13423 -0.066655 -0.015328 -0.072968 7.18348 13.16875 2.92339 0.020933 -0.052632 -0.024184 6.08478 0.06602 7.52985 0.190764 -0.023110 -0.140956 4.56178 -0.19459 7.33328 0.084930 0.023210 -0.013141 ----------------------------------------------------------------------------------- total drift: -0.032274 -0.126471 -0.032202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3243253808 eV energy without entropy= -679.3243253808 energy(sigma->0) = -679.32432538 d Force = 0.3539828E-01[-0.350E-02, 0.743E-01] d Energy = 0.3476263E-01 0.636E-03 d Force =-0.3487509E+02[-0.344E+02,-0.353E+02] d Ewald =-0.3487591E+02 0.820E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1593312E-01 (-0.4262075E+00) number of electron 560.0000029 magnetization augmentation part 34.7767569 magnetization free energy = -0.669865788328E+03 energy without entropy= -0.669865788328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8858211E-02 (-0.1008687E-01) number of electron 560.0000029 magnetization augmentation part 34.7765207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.669874646539E+03 energy without entropy= -0.669874646539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4654019E-03 (-0.2493236E-03) number of electron 560.0000029 magnetization augmentation part 34.7766304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 1.0511 1.5701 free energy = -0.669874181137E+03 energy without entropy= -0.669874181137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5016218E-04 (-0.1842103E-03) number of electron 560.0000029 magnetization augmentation part 34.7765537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 1.8618 0.9664 0.9664 free energy = -0.669874130975E+03 energy without entropy= -0.669874130975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1330557E-04 (-0.3124124E-04) number of electron 560.0000029 magnetization augmentation part 34.7765537 magnetization free energy = -0.669874144281E+03 energy without entropy= -0.669874144281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9688 2 -38.8529 3 -38.5179 4 -38.5222 5 -38.3785 6 -38.5547 7 -38.7599 8 -38.6615 9 -42.7695 10 -42.6480 11 -43.4436 12 -43.2570 13 -44.2243 14 -43.3035 15 -43.5896 16 -43.2639 17 -98.3085 18 -98.0583 19 -98.1785 20 -98.3112 21 -99.1085 22 -98.6836 23 -98.0708 24 -97.9787 25 -97.4385 26 -96.9083 27 -96.7862 28 -97.2239 29 -96.6544 30 -96.5425 31 -97.5736 32 -96.6183 33 -78.0738 34 -77.6535 35 -77.7862 36 -77.8946 37 -78.2039 38 -77.4682 39 -77.6380 40 -77.6711 41 -77.5186 42 -78.1537 43 -77.9138 44 -78.2161 45 -77.9798 46 -77.8033 47 -77.5832 48 -77.7138 49 -79.3910 50 -80.4186 51 -78.6218 52 -78.3939 53 -78.5222 54 -79.1115 55 -78.6578 56 -78.1750 57 -78.7553 58 -78.9981 59 -79.8197 60 -77.7609 61 -77.7471 62 -78.8003 63 -77.8795 64 -78.6637 65 -78.3670 66 -78.7642 67 -78.4740 68 -77.5846 69 -77.6354 70 -77.9530 71 -77.5880 72 -78.6364 73 -78.2747 74 -77.5667 75 -77.5142 76 -77.7437 77 -78.7604 78 -78.7038 79 -78.8046 80 -79.3272 81 -78.6854 82 -77.9694 83 -78.5919 84 -78.4254 85 -78.5801 86 -78.4699 87 -42.0467 88 -43.3527 89 -43.9484 90 -44.1600 91 -41.8303 92 -42.2528 93 -41.9807 94 -41.1429 95 -41.7638 96 -41.7429 97 -41.7982 98 -43.2438 99 -41.9219 100 -41.6166 101 -41.7211 102 -41.6430 103 -42.4015 104 -42.8160 105 -41.9376 106 -42.2552 107 -43.3199 108 -43.1627 109 -41.4874 110 -41.8646 111 -41.6705 112 -42.1539 113 -42.0703 114 -42.0983 115 -41.9966 116 -41.7749 117 -42.2602 118 -42.2166 119 -42.9478 120 -42.3053 121 -41.5368 122 -42.5993 123 -41.5298 124 -40.9388 125 -41.8226 126 -41.9697 127 -41.7202 128 -41.6947 129 -42.2575 130 -42.0071 E-fermi : -3.6737 XC(G=0): -4.1775 alpha+bet : -3.3226 Fermi energy: -3.6736853031 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7098 2.00000 2 -31.5840 2.00000 3 -31.4858 2.00000 4 -31.4022 2.00000 5 -31.2713 2.00000 6 -31.2602 2.00000 7 -31.2440 2.00000 8 -31.1173 2.00000 9 -27.5666 2.00000 10 -26.9594 2.00000 11 -26.6589 2.00000 12 -26.6312 2.00000 13 -26.5736 2.00000 14 -26.5216 2.00000 15 -26.4322 2.00000 16 -26.3917 2.00000 17 -25.0957 2.00000 18 -24.4505 2.00000 19 -23.9633 2.00000 20 -23.9573 2.00000 21 -23.7601 2.00000 22 -23.6968 2.00000 23 -23.6110 2.00000 24 -23.5357 2.00000 25 -23.4743 2.00000 26 -23.3666 2.00000 27 -23.3543 2.00000 28 -23.3139 2.00000 29 -23.2958 2.00000 30 -23.2929 2.00000 31 -23.2738 2.00000 32 -23.2341 2.00000 33 -23.2304 2.00000 34 -23.1182 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2.00000 85 -14.7851 2.00000 86 -14.7669 2.00000 87 -14.7622 2.00000 88 -14.7533 2.00000 89 -14.7465 2.00000 90 -14.7335 2.00000 91 -14.7241 2.00000 92 -14.6589 2.00000 93 -14.6197 2.00000 94 -14.5849 2.00000 95 -13.2781 2.00000 96 -13.0821 2.00000 97 -12.8454 2.00000 98 -12.6401 2.00000 99 -12.6198 2.00000 100 -12.3961 2.00000 101 -12.2856 2.00000 102 -12.1994 2.00000 103 -12.0751 2.00000 104 -11.9230 2.00000 105 -11.8137 2.00000 106 -11.7320 2.00000 107 -11.6223 2.00000 108 -11.5478 2.00000 109 -11.3710 2.00000 110 -11.3454 2.00000 111 -11.1604 2.00000 112 -11.1273 2.00000 113 -11.0922 2.00000 114 -11.0398 2.00000 115 -11.0051 2.00000 116 -10.9815 2.00000 117 -10.9610 2.00000 118 -10.9191 2.00000 119 -10.8965 2.00000 120 -10.8587 2.00000 121 -10.8293 2.00000 122 -10.7852 2.00000 123 -10.6702 2.00000 124 -10.6295 2.00000 125 -10.5189 2.00000 126 -10.4962 2.00000 127 -10.3968 2.00000 128 -10.3786 2.00000 129 -10.3697 2.00000 130 -10.2416 2.00000 131 -10.2153 2.00000 132 -10.0178 2.00000 133 -9.8808 2.00000 134 -9.8086 2.00000 135 -9.8009 2.00000 136 -9.7158 2.00000 137 -9.6833 2.00000 138 -9.6813 2.00000 139 -9.6719 2.00000 140 -9.5707 2.00000 141 -9.5529 2.00000 142 -9.4220 2.00000 143 -9.4017 2.00000 144 -9.3588 2.00000 145 -9.3272 2.00000 146 -9.2801 2.00000 147 -9.2491 2.00000 148 -9.1704 2.00000 149 -9.1562 2.00000 150 -9.1218 2.00000 151 -9.0970 2.00000 152 -9.0511 2.00000 153 -8.9989 2.00000 154 -8.9561 2.00000 155 -8.8313 2.00000 156 -8.7396 2.00000 157 -8.6427 2.00000 158 -8.5841 2.00000 159 -8.5034 2.00000 160 -8.3197 2.00000 161 -8.2272 2.00000 162 -8.1129 2.00000 163 -8.0862 2.00000 164 -8.0096 2.00000 165 -7.9813 2.00000 166 -7.7175 2.00000 167 -7.5713 2.00000 168 -7.5260 2.00000 169 -7.4452 2.00000 170 -7.3981 2.00000 171 -7.2940 2.00000 172 -7.2658 2.00000 173 -7.2278 2.00000 174 -7.1635 2.00000 175 -7.1089 2.00000 176 -7.1027 2.00000 177 -7.0687 2.00000 178 -6.9986 2.00000 179 -6.9565 2.00000 180 -6.9415 2.00000 181 -6.8988 2.00000 182 -6.8857 2.00000 183 -6.8089 2.00000 184 -6.7900 2.00000 185 -6.7259 2.00000 186 -6.6827 2.00000 187 -6.6759 2.00000 188 -6.6199 2.00000 189 -6.5974 2.00000 190 -6.5748 2.00000 191 -6.5603 2.00000 192 -6.5225 2.00000 193 -6.5103 2.00000 194 -6.4914 2.00000 195 -6.4639 2.00000 196 -6.4487 2.00000 197 -6.4335 2.00000 198 -6.3989 2.00000 199 -6.3310 2.00000 200 -6.3081 2.00000 201 -6.2799 2.00000 202 -6.2568 2.00000 203 -6.2314 2.00000 204 -6.2039 2.00000 205 -6.1595 2.00000 206 -6.1333 2.00000 207 -6.1114 2.00000 208 -6.0868 2.00000 209 -6.0815 2.00000 210 -5.9914 2.00000 211 -5.9606 2.00000 212 -5.9566 2.00000 213 -5.9327 2.00000 214 -5.9298 2.00000 215 -5.8781 2.00000 216 -5.8419 2.00000 217 -5.8275 2.00000 218 -5.8224 2.00000 219 -5.7585 2.00000 220 -5.7163 2.00000 221 -5.7006 2.00000 222 -5.6646 2.00000 223 -5.6246 2.00000 224 -5.6040 2.00000 225 -5.5136 2.00000 226 -5.4952 2.00000 227 -5.4886 2.00000 228 -5.4635 2.00000 229 -5.4575 2.00000 230 -5.4513 2.00000 231 -5.4362 2.00000 232 -5.4030 2.00000 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-.238E+02 -.534E+02 -.197E+02 0.187E+02 0.545E+01 0.269E+01 0.508E+01 0.658E-05 0.117E-02 0.696E-03 ----------------------------------------------------------------------------------------------- 0.831E+02 0.143E+02 -.697E+02 -.313E-12 0.565E-12 -.932E-11 -.831E+02 -.144E+02 0.698E+02 0.678E-02 -.195E-01 -.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21039 8.31499 3.74499 0.003049 0.001274 -0.002734 5.28258 7.91600 6.30247 -0.046966 -0.017833 0.042380 5.80079 13.10205 5.97184 -0.034027 0.009442 -0.031088 5.63432 2.85286 6.38484 0.006212 -0.029031 0.013922 0.13756 -0.09445 6.21664 -0.015901 0.036125 0.015067 3.77249 0.07644 3.60967 0.019389 -0.045633 0.014275 2.74632 5.06881 3.96887 -0.028162 -0.063703 0.095785 2.94483 11.15214 4.51173 -0.001966 0.011273 0.044398 9.07911 12.18401 4.77859 0.008414 0.018730 0.011355 8.84933 3.96663 5.01929 0.035799 -0.009435 -0.031315 2.15320 12.99499 1.23110 0.041106 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0.237526 0.007705 0.046841 2.89626 7.58152 -0.10565 0.078456 -0.086556 0.105454 7.48220 10.98283 5.29734 0.025176 0.054308 -0.045149 7.40418 5.05145 5.91608 -0.137536 0.107341 -0.265272 2.31156 15.26664 9.28534 0.067815 -0.061786 -0.009028 2.47869 1.76009 9.98325 -0.039020 0.136471 0.004597 6.96393 11.24920 10.13286 0.007354 0.048391 -0.093592 7.41071 5.68946 8.37022 -0.212369 0.059505 0.097266 0.68255 11.10228 6.13123 0.051494 -0.140298 -0.181492 0.66660 5.21052 5.99331 -0.032542 -0.100407 0.006842 3.11278 7.65826 2.62704 -0.230275 -0.052281 -0.018821 4.19726 4.36569 1.43170 0.016813 -0.073340 -0.002084 3.73731 11.84783 1.83189 -0.066656 -0.201517 -0.015878 8.26234 4.70175 1.28949 -0.103460 -0.115603 -0.139925 8.63494 9.92261 1.35498 0.135032 0.151789 0.135481 1.06841 5.34698 1.55745 0.049177 -0.019642 -0.065686 0.83815 11.56030 1.16090 -0.131440 -0.164974 0.111805 9.00274 7.01219 1.52409 0.128325 0.105199 0.025596 1.31878 9.28982 1.91676 -0.156529 0.218919 -0.039809 3.86887 1.91494 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0.140900 1.18897 5.01669 6.81678 -0.012619 -0.004464 -0.001694 2.86279 8.56377 2.91215 0.213351 -0.024843 0.126297 4.05136 7.53170 2.89241 0.181070 -0.146163 0.074937 7.46773 1.66266 0.78338 -0.000316 0.057095 0.024818 7.59501 0.19074 0.36760 0.045814 0.047755 -0.042702 5.10476 -0.84863 9.28525 0.116942 0.219608 -0.126842 3.88807 -1.55859 9.94829 0.055257 0.040467 0.025119 1.46511 2.60752 4.96810 -0.043937 0.006245 -0.028853 1.74587 13.67636 4.92827 -0.015198 -0.037367 -0.002249 0.66414 2.12652 3.71007 0.029327 -0.033105 -0.001697 0.86515 14.27357 3.77672 0.001900 -0.074575 0.042666 5.96050 7.57054 0.40832 0.149562 -0.281630 0.024721 5.20258 9.79181 1.09573 0.058932 -0.112194 0.035418 7.33573 6.85682 0.34591 -0.048837 -0.064393 0.007176 6.61241 9.59514 0.54797 -0.042519 -0.018345 -0.037506 0.57454 1.05760 0.18391 -0.139061 0.161449 0.001153 0.17353 14.53378 1.01425 -0.123831 0.028394 0.071965 2.13866 1.24041 0.34563 0.080778 -0.004730 0.067064 1.29337 15.30494 0.22078 -0.028365 0.011754 0.031878 7.44488 1.85840 4.26794 -0.046154 -0.072274 0.010209 7.60641 14.30817 3.93658 0.075227 -0.165645 -0.016210 7.01127 2.86670 3.13415 -0.053938 -0.014221 -0.054882 7.18104 13.16738 2.92335 -0.012024 -0.051552 -0.055896 6.08618 0.06820 7.53226 0.121043 -0.014012 -0.097761 4.56411 -0.19256 7.32930 0.053789 0.007953 -0.027071 ----------------------------------------------------------------------------------- total drift: 0.000375 -0.106250 0.015698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3508929209 eV energy without entropy= -679.3508929209 energy(sigma->0) = -679.35089292 d Force = 0.2635452E-01[ 0.237E-01, 0.290E-01] d Energy = 0.2656754E-01-0.213E-03 d Force =-0.1050532E+02[-0.104E+02,-0.106E+02] d Ewald =-0.1050529E+02-0.271E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026568 1 .order -0.026355 -0.029022 -0.023687 (g-gl).g = 0.256E+00 g.g = 0.254E+00 gl.gl = 0.158E+00 g(Force) = 0.254E+00 g(Stress)= 0.000E+00 ortho =-0.562E-02 gamma = 1.62081 trial = 0.11830 opt step = 0.47319 (harmonic = 0.64362) maximal distance =0.03952012 next E = -679.403274 (d E = -0.07895) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3961173E-01 (-0.3827405E+01) number of electron 560.0000016 magnetization augmentation part 34.7792042 magnetization free energy = -0.669834519242E+03 energy without entropy= -0.669834519242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7969004E-01 (-0.9061790E-01) number of electron 560.0000016 magnetization augmentation part 34.7809828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.669914209278E+03 energy without entropy= -0.669914209278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4403494E-02 (-0.2221813E-02) number of electron 560.0000016 magnetization augmentation part 34.7780539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 1.0627 1.5537 free energy = -0.669909805784E+03 energy without entropy= -0.669909805784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8507046E-03 (-0.1621218E-02) number of electron 560.0000016 magnetization augmentation part 34.7766890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.8371 0.9854 0.9854 free energy = -0.669908955080E+03 energy without entropy= -0.669908955080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1292465E-03 (-0.2900168E-03) number of electron 560.0000016 magnetization augmentation part 34.7767395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.3785 1.0514 1.0514 0.8183 free energy = -0.669908825833E+03 energy without entropy= -0.669908825833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1325691E-03 (-0.6836181E-04) number of electron 560.0000016 magnetization augmentation part 34.7768529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.4620 1.1261 1.1261 0.9425 0.9425 free energy = -0.669908958402E+03 energy without entropy= -0.669908958402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4596247E-04 (-0.5638566E-05) number of electron 560.0000016 magnetization augmentation part 34.7768529 magnetization free energy = -0.669909004365E+03 energy without entropy= -0.669909004365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9744 2 -38.8674 3 -38.4963 4 -38.5386 5 -38.3803 6 -38.5513 7 -38.7895 8 -38.6584 9 -42.7684 10 -42.6525 11 -43.4418 12 -43.2727 13 -44.1786 14 -43.3271 15 -43.6298 16 -43.2208 17 -98.3029 18 -98.0563 19 -98.1797 20 -98.3328 21 -99.1197 22 -98.6503 23 -98.0891 24 -97.9568 25 -97.4438 26 -96.9177 27 -96.7796 28 -97.2288 29 -96.6524 30 -96.5393 31 -97.6089 32 -96.6168 33 -78.0442 34 -77.6636 35 -77.8390 36 -77.9183 37 -78.1186 38 -77.4707 39 -77.6439 40 -77.6497 41 -77.5318 42 -78.1913 43 -77.9478 44 -78.2278 45 -77.9793 46 -77.7977 47 -77.5732 48 -77.7411 49 -79.4134 50 -80.4239 51 -78.6104 52 -78.4271 53 -78.5288 54 -79.1117 55 -78.6286 56 -78.1588 57 -78.7608 58 -79.0115 59 -79.8748 60 -77.8121 61 -77.7539 62 -78.8098 63 -77.8497 64 -78.6585 65 -78.3610 66 -78.7492 67 -78.4208 68 -77.5559 69 -77.6523 70 -77.9893 71 -77.4785 72 -78.6763 73 -78.2300 74 -77.5835 75 -77.5233 76 -77.7417 77 -78.7522 78 -78.7148 79 -78.8093 80 -79.3702 81 -78.6564 82 -77.9386 83 -78.5918 84 -78.4370 85 -78.5457 86 -78.4969 87 -42.0705 88 -43.3569 89 -43.9167 90 -44.1268 91 -41.8061 92 -42.3326 93 -41.9701 94 -41.1572 95 -41.8344 96 -41.7290 97 -41.8362 98 -43.2394 99 -41.8841 100 -41.5761 101 -41.7054 102 -41.6282 103 -42.4261 104 -42.8075 105 -41.8992 106 -42.2570 107 -43.3691 108 -43.1671 109 -41.4695 110 -41.8696 111 -41.6037 112 -42.1818 113 -42.0864 114 -42.0998 115 -42.0147 116 -41.7791 117 -42.3621 118 -42.1621 119 -43.0193 120 -42.2678 121 -41.5137 122 -42.5520 123 -41.4942 124 -40.9499 125 -41.8178 126 -41.9708 127 -41.7196 128 -41.6655 129 -42.2103 130 -42.0457 E-fermi : -3.6736 XC(G=0): -4.1828 alpha+bet : -3.3226 Fermi energy: -3.6735665384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7145 2.00000 2 -31.5984 2.00000 3 -31.5159 2.00000 4 -31.3991 2.00000 5 -31.2681 2.00000 6 -31.2603 2.00000 7 -31.2391 2.00000 8 -31.1188 2.00000 9 -27.5765 2.00000 10 -26.9359 2.00000 11 -26.6501 2.00000 12 -26.6383 2.00000 13 -26.5831 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251896 Edisp (eV): -9.48362 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102512.72425101692.43573************ 508.84603 -15.46213 584.24986 Hartree111610.44730110971.24904************ 332.18562 -61.65484 357.81086 E(xc) -2506.11420 -2506.49127 -2507.06521 0.08014 0.77909 1.72492 Local ************************208338.44850 -834.58499 120.80364 -898.70399 n-local -667.62930 -678.37674 -680.96182 5.48332 -1.25984 1.85820 augment 154.42342 157.01083 164.42436 -0.53772 -2.33596 -2.16579 Kinetic 10174.02569 10222.96877 10302.68332 -13.81065 -41.47030 -45.94496 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83094 -10.37059 -7.89496 0.18413 0.16681 0.50170 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-0.019455 0.86314 14.27914 3.77315 -0.007603 -0.066637 0.036063 5.97534 7.56919 0.41203 0.067524 -0.079524 0.059034 5.21229 9.79402 1.11877 0.121655 -0.149865 -0.012640 7.34631 6.85554 0.33849 0.061762 -0.028273 0.014971 6.61520 9.60538 0.53863 -0.115568 -0.031192 -0.028154 0.57276 1.05675 0.19246 -0.165793 0.175297 0.008219 0.16718 14.53608 1.00555 0.034933 0.001747 -0.038727 2.13675 1.24800 0.35023 0.053368 -0.026477 0.048325 1.29911 15.30475 0.22106 -0.043800 0.051216 0.025298 7.44451 1.85746 4.27006 -0.039011 -0.053266 0.010888 7.60243 14.30986 3.93030 0.039287 -0.086097 -0.010581 7.01239 2.86415 3.13392 -0.016049 -0.009752 -0.000625 7.17372 13.16328 2.92324 -0.113076 -0.050643 -0.152767 6.09037 0.07474 7.53949 -0.090819 0.011012 0.029714 4.57109 -0.18650 7.31737 -0.029900 -0.033888 -0.061598 ----------------------------------------------------------------------------------- total drift: -0.021412 -0.114478 -0.012402 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3926233927 eV energy without entropy= -679.3926233927 energy(sigma->0) = -679.39262339 d Force = 0.4124991E-01[ 0.114E-01, 0.711E-01] d Energy = 0.4173047E-01-0.481E-03 d Force =-0.3078078E+02[-0.302E+02,-0.313E+02] d Ewald =-0.3077930E+02-0.148E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2750350E-02 (-0.1415487E+00) number of electron 560.0000014 magnetization augmentation part 34.7766981 magnetization free energy = -0.669906208053E+03 energy without entropy= -0.669906208053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2949023E-02 (-0.3364094E-02) number of electron 560.0000013 magnetization augmentation part 34.7763942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 0.9363 free energy = -0.669909157076E+03 energy without entropy= -0.669909157076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1472182E-03 (-0.8418461E-04) number of electron 560.0000013 magnetization augmentation part 34.7765978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 1.0546 1.5617 free energy = -0.669909009858E+03 energy without entropy= -0.669909009858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8080679E-07 (-0.6180184E-04) number of electron 560.0000013 magnetization augmentation part 34.7765978 magnetization free energy = -0.669909009777E+03 energy without entropy= -0.669909009777E+03 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-2.16554 Kinetic 10174.16172 10222.34896 10303.03443 -14.25593 -41.43718 -45.95439 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83211 -10.37621 -7.89866 0.18605 0.16846 0.50312 ------------------------------------------------------------------------------------- Total -5.62010 -1.86805 -0.82889 -2.18378 -0.46159 -0.57674 in kB -2.53949 -0.84409 -0.37454 -0.98676 -0.20857 -0.26060 external pressure = -1.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21060 8.31401 3.75058 0.003825 0.018799 -0.021838 5.28554 7.91689 6.30219 -0.054908 -0.009848 0.048872 5.79931 13.10097 5.97057 -0.034421 0.013577 -0.024699 5.63905 2.84820 6.38052 0.008390 -0.028850 0.021660 0.14743 -0.09486 6.21773 -0.032801 0.048399 0.008205 3.77340 0.07360 3.60921 0.024027 -0.029121 0.006850 2.74765 5.05834 3.97641 -0.031286 -0.077398 0.110343 2.93235 11.14656 4.51735 0.008707 0.024487 0.058859 9.07616 12.18788 4.77534 -0.012508 0.009922 -0.034842 8.84926 3.96849 5.01657 0.021600 -0.030348 0.023836 2.14209 12.99468 1.23784 0.112043 0.096347 -0.003315 1.68034 2.85322 8.50045 -0.132059 0.001750 -0.016943 1.50006 7.39384 1.38013 -0.231232 0.060069 -0.225593 2.25248 8.16068 8.01461 0.018946 0.072661 -0.043197 6.19763 4.96090 1.46194 0.073080 0.066466 -0.011492 5.84639 12.82693 9.52831 0.236040 0.037870 0.007357 8.64218 13.29250 7.95224 -0.284584 0.090610 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-0.042085 -0.067904 ----------------------------------------------------------------------------------- total drift: -0.041657 -0.079680 -0.044544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3939092304 eV energy without entropy= -679.3939092304 energy(sigma->0) = -679.39390923 d Force = 0.8136460E-03[-0.567E-03, 0.219E-02] d Energy = 0.1285838E-02-0.472E-03 d Force =-0.5778959E+01[-0.576E+01,-0.580E+01] d Ewald =-0.5778947E+01-0.126E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1813980E-01 (-0.4771270E+00) number of electron 560.0000012 magnetization augmentation part 34.7782678 magnetization free energy = -0.669927149659E+03 energy without entropy= -0.669927149659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1015953E-01 (-0.1185621E-01) number of electron 560.0000012 magnetization augmentation part 34.7777465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 0.9096 free energy = -0.669937309188E+03 energy without entropy= -0.669937309188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7146363E-03 (-0.3190702E-03) number of electron 560.0000012 magnetization augmentation part 34.7777092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 1.0457 1.9637 free energy = -0.669936594552E+03 energy without entropy= -0.669936594552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1322401E-03 (-0.2962455E-03) number of electron 560.0000012 magnetization augmentation part 34.7779172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.2111 0.9361 0.9361 free energy = -0.669936462312E+03 energy without entropy= -0.669936462312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3468491E-04 (-0.5895618E-04) number of electron 560.0000012 magnetization augmentation part 34.7779172 magnetization free energy = -0.669936427627E+03 energy without entropy= -0.669936427627E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251861 Edisp (eV): -9.48668 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102531.53384101709.97646************ 512.98304 -16.85268 582.04578 Hartree111626.02510110988.22715************ 333.54599 -61.39021 357.06788 E(xc) -2506.11091 -2506.46829 -2507.08636 0.10124 0.78297 1.71059 Local ************************208375.10908 -839.05188 122.00199 -896.09556 n-local -667.38244 -678.47111 -681.08386 5.45975 -1.42749 1.84906 augment 154.45430 156.93670 164.48522 -0.61066 -2.35298 -2.15590 Kinetic 10173.85822 10222.06035 10303.79637 -14.87873 -41.37220 -45.69382 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.83136 -10.38745 -7.90738 0.18756 0.16856 0.50463 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-.132E+02 0.893E+02 -.342E+02 0.164E+01 -.734E+01 -.230E+01 -.695E-03 0.263E-02 0.558E-04 0.181E+02 0.139E+02 0.113E+03 -.220E+02 -.134E+02 -.119E+03 0.380E+01 -.485E+00 0.644E+01 0.492E-04 -.875E-05 -.119E-02 0.236E+02 0.365E+01 0.129E+03 -.285E+02 -.546E+01 -.134E+03 0.484E+01 0.182E+01 0.547E+01 -.118E-02 0.196E-02 -.994E-03 -.649E+02 0.290E+01 -.526E+02 0.722E+02 -.345E+01 0.492E+02 -.740E+01 0.553E+00 0.346E+01 -.857E-03 0.140E-02 -.801E-04 0.469E+02 0.168E+02 -.216E+02 -.522E+02 -.195E+02 0.163E+02 0.533E+01 0.266E+01 0.527E+01 0.116E-02 0.169E-02 0.223E-03 ----------------------------------------------------------------------------------------------- 0.781E+02 0.127E+02 -.644E+02 0.142E-13 -.778E-12 -.728E-12 -.781E+02 -.128E+02 0.646E+02 -.747E-02 -.165E-02 -.201E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21070 8.31393 3.75185 0.002065 0.023078 -0.025087 5.28579 7.91703 6.30259 -0.057721 -0.009207 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0.86203 14.28134 3.77167 -0.018477 -0.032852 0.019632 5.98339 7.56811 0.41455 0.007674 0.057871 0.081948 5.21855 9.79359 1.13025 0.098026 -0.113260 0.036123 7.35249 6.85468 0.33489 0.067171 -0.015815 0.016932 6.61532 9.61024 0.53363 -0.081291 -0.012074 -0.015387 0.57019 1.05805 0.19691 -0.051861 0.129467 -0.039309 0.16459 14.53721 1.00055 0.088924 -0.010118 -0.075754 2.13624 1.25154 0.35301 0.022496 -0.054437 0.023638 1.30157 15.30521 0.22145 -0.047304 0.066047 0.020020 7.44396 1.85648 4.27125 -0.034326 -0.031290 0.006495 7.60072 14.31002 3.92702 0.011148 0.017431 0.017541 7.01288 2.86277 3.13391 0.002292 -0.007808 0.027957 7.16871 13.16070 2.92152 -0.027524 -0.009084 -0.054697 6.09123 0.07822 7.54368 -0.072931 0.010575 0.029848 4.57420 -0.18382 7.31064 -0.016069 -0.027011 -0.023081 ----------------------------------------------------------------------------------- total drift: -0.006645 -0.060105 0.033000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4231052648 eV energy without entropy= -679.4231052648 energy(sigma->0) = -679.42310526 d Force = 0.2876164E-01[ 0.225E-01, 0.351E-01] d Energy = 0.2919603E-01-0.434E-03 d Force =-0.9267338E+01[-0.923E+01,-0.930E+01] d Ewald =-0.9267415E+01 0.768E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029196 1 .order -0.028762 -0.035051 -0.022472 (g-gl).g = 0.141E+00 g.g = 0.177E+00 gl.gl = 0.254E+00 g(Force) = 0.177E+00 g(Stress)= 0.000E+00 ortho =-0.832E-02 gamma = 0.55411 trial = 0.20289 opt step = 0.45105 (harmonic = 0.56536) maximal distance =0.02580403 next E = -679.437643 (d E = -0.04373) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8610233E-03 (-0.7126331E+00) number of electron 560.0000010 magnetization augmentation part 34.7795653 magnetization free energy = -0.669937323335E+03 energy without entropy= -0.669937323335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1536028E-01 (-0.1775559E-01) number of electron 560.0000010 magnetization augmentation part 34.7790716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 0.9187 free energy = -0.669952683614E+03 energy without entropy= -0.669952683614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1087030E-02 (-0.4649345E-03) number of electron 560.0000010 magnetization augmentation part 34.7788614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 1.0391 1.9927 free energy = -0.669951596584E+03 energy without entropy= -0.669951596584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2388519E-03 (-0.4228721E-03) number of electron 560.0000010 magnetization augmentation part 34.7790495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.2157 0.9352 0.9352 free energy = -0.669951357732E+03 energy without entropy= -0.669951357732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5696998E-04 (-0.8708348E-04) number of electron 560.0000010 magnetization augmentation part 34.7790495 magnetization free energy = -0.669951300762E+03 energy without entropy= -0.669951300762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9655 2 -38.8575 3 -38.4742 4 -38.5576 5 -38.3906 6 -38.5511 7 -38.8020 8 -38.6319 9 -42.7643 10 -42.6524 11 -43.4239 12 -43.2945 13 -44.1402 14 -43.3239 15 -43.6646 16 -43.2019 17 -98.2924 18 -98.0830 19 -98.1506 20 -98.3214 21 -99.1532 22 -98.5760 23 -98.0987 24 -97.9772 25 -97.4333 26 -96.9215 27 -96.7819 28 -97.2416 29 -96.6562 30 -96.5363 31 -97.6240 32 -96.6022 33 -77.9958 34 -77.6549 35 -77.8380 36 -77.8908 37 -78.1100 38 -77.4962 39 -77.6265 40 -77.6926 41 -77.5012 42 -78.1334 43 -77.9855 44 -78.2669 45 -77.9627 46 -77.8372 47 -77.5263 48 -77.7443 49 -79.4043 50 -80.4449 51 -78.5933 52 -78.4448 53 -78.5228 54 -79.1018 55 -78.6114 56 -78.1340 57 -78.7559 58 -79.0241 59 -79.8747 60 -77.8200 61 -77.7012 62 -78.8709 63 -77.7900 64 -78.6778 65 -78.3202 66 -78.7365 67 -78.3413 68 -77.5846 69 -77.6749 70 -78.0136 71 -77.5792 72 -78.6978 73 -78.1714 74 -77.5753 75 -77.4991 76 -77.7603 77 -78.7378 78 -78.7186 79 -78.8192 80 -79.4174 81 -78.6334 82 -77.9253 83 -78.5925 84 -78.4448 85 -78.5383 86 -78.5390 87 -42.0128 88 -43.3149 89 -44.0399 90 -44.1903 91 -41.7850 92 -42.4046 93 -41.9537 94 -41.1353 95 -41.8212 96 -41.6856 97 -41.7949 98 -43.2627 99 -41.9356 100 -41.5157 101 -41.6546 102 -41.6103 103 -42.4447 104 -42.8212 105 -41.8702 106 -42.2846 107 -43.3210 108 -43.1334 109 -41.4927 110 -41.9014 111 -41.5052 112 -42.2200 113 -42.1063 114 -42.1133 115 -42.0127 116 -41.8175 117 -42.4844 118 -42.1724 119 -43.0598 120 -42.2809 121 -41.4206 122 -42.5312 123 -41.4660 124 -40.9558 125 -41.8054 126 -42.0291 127 -41.7184 128 -41.5831 129 -42.2633 130 -42.0424 E-fermi : -3.6605 XC(G=0): -4.1776 alpha+bet : -3.3226 Fermi energy: -3.6604632188 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2206 0.00000 302 3.2510 0.00000 303 3.2862 0.00000 304 3.3114 0.00000 305 3.3626 0.00000 306 3.3852 0.00000 307 3.4417 0.00000 308 3.4742 0.00000 309 3.5219 0.00000 310 3.5539 0.00000 311 3.5848 0.00000 312 3.6217 0.00000 313 3.6487 0.00000 314 3.6708 0.00000 315 3.7251 0.00000 316 3.7535 0.00000 317 3.7663 0.00000 318 3.8146 0.00000 319 3.8757 0.00000 320 3.9223 0.00000 321 3.9314 0.00000 322 3.9660 0.00000 323 3.9853 0.00000 324 4.0239 0.00000 325 4.0508 0.00000 326 4.0518 0.00000 327 4.1208 0.00000 328 4.1591 0.00000 329 4.1808 0.00000 330 4.2043 0.00000 331 4.2509 0.00000 332 4.2858 0.00000 333 4.2916 0.00000 334 4.3037 0.00000 335 4.3108 0.00000 336 4.3705 0.00000 337 4.3924 0.00000 338 4.4178 0.00000 339 4.4309 0.00000 340 4.4452 0.00000 341 4.4776 0.00000 342 4.5116 0.00000 343 4.5473 0.00000 344 4.5516 0.00000 345 4.5746 0.00000 346 4.5895 0.00000 347 4.6144 0.00000 348 4.6356 0.00000 349 4.6661 0.00000 350 4.7190 0.00000 351 4.7248 0.00000 352 4.7338 0.00000 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-22.4532 2.00000 49 -22.4446 2.00000 50 -22.4346 2.00000 51 -22.4171 2.00000 52 -22.3974 2.00000 53 -22.3913 2.00000 54 -22.3679 2.00000 55 -22.3181 2.00000 56 -22.2883 2.00000 57 -22.2303 2.00000 58 -22.1746 2.00000 59 -22.1699 2.00000 60 -22.0737 2.00000 61 -21.9867 2.00000 62 -21.8810 2.00000 63 -17.3066 2.00000 64 -17.0650 2.00000 65 -16.9367 2.00000 66 -16.6530 2.00000 67 -16.4135 2.00000 68 -16.3219 2.00000 69 -16.2613 2.00000 70 -16.1635 2.00000 71 -15.2457 2.00000 72 -15.2286 2.00000 73 -15.1678 2.00000 74 -15.1518 2.00000 75 -15.1100 2.00000 76 -15.0671 2.00000 77 -15.0463 2.00000 78 -15.0255 2.00000 79 -15.0026 2.00000 80 -14.9721 2.00000 81 -14.8896 2.00000 82 -14.8536 2.00000 83 -14.8100 2.00000 84 -14.7968 2.00000 85 -14.7909 2.00000 86 -14.7824 2.00000 87 -14.7742 2.00000 88 -14.7602 2.00000 89 -14.7406 2.00000 90 -14.7271 2.00000 91 -14.7118 2.00000 92 -14.6672 2.00000 93 -14.6338 2.00000 94 -14.5866 2.00000 95 -13.2098 2.00000 96 -13.1030 2.00000 97 -12.8877 2.00000 98 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2.00000 147 -9.2303 2.00000 148 -9.1868 2.00000 149 -9.1644 2.00000 150 -9.1477 2.00000 151 -9.1049 2.00000 152 -9.0928 2.00000 153 -8.9739 2.00000 154 -8.9388 2.00000 155 -8.7921 2.00000 156 -8.7567 2.00000 157 -8.6246 2.00000 158 -8.5801 2.00000 159 -8.5658 2.00000 160 -8.3205 2.00000 161 -8.1864 2.00000 162 -8.1127 2.00000 163 -8.0744 2.00000 164 -8.0406 2.00000 165 -7.9330 2.00000 166 -7.6854 2.00000 167 -7.5548 2.00000 168 -7.5059 2.00000 169 -7.4676 2.00000 170 -7.3491 2.00000 171 -7.3205 2.00000 172 -7.2649 2.00000 173 -7.2159 2.00000 174 -7.1567 2.00000 175 -7.1348 2.00000 176 -7.1181 2.00000 177 -7.1032 2.00000 178 -7.0616 2.00000 179 -6.9386 2.00000 180 -6.9161 2.00000 181 -6.9065 2.00000 182 -6.8299 2.00000 183 -6.8016 2.00000 184 -6.7546 2.00000 185 -6.7223 2.00000 186 -6.7042 2.00000 187 -6.6514 2.00000 188 -6.6263 2.00000 189 -6.5950 2.00000 190 -6.5570 2.00000 191 -6.5554 2.00000 192 -6.5388 2.00000 193 -6.5184 2.00000 194 -6.5000 2.00000 195 -6.4538 2.00000 196 -6.4297 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0.034551 ----------------------------------------------------------------------------------- total drift: -0.040514 -0.019029 0.033156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4400576609 eV energy without entropy= -679.4400576609 energy(sigma->0) = -679.44005766 d Force = 0.1729278E-01[ 0.710E-02, 0.275E-01] d Energy = 0.1695240E-01 0.340E-03 d Force =-0.1123984E+02[-0.112E+02,-0.113E+02] d Ewald =-0.1123995E+02 0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1412057E-02 (-0.8640001E-01) number of electron 560.0000008 magnetization augmentation part 34.7793033 magnetization free energy = -0.669949945675E+03 energy without entropy= -0.669949945675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1922602E-02 (-0.2201983E-02) number of electron 560.0000008 magnetization augmentation part 34.7789591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.669951868278E+03 energy without entropy= -0.669951868278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1276283E-03 (-0.5550081E-04) number of electron 560.0000008 magnetization augmentation part 34.7791041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 1.0241 2.0520 free energy = -0.669951740649E+03 energy without entropy= -0.669951740649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5538619E-05 (-0.5257902E-04) number of electron 560.0000008 magnetization augmentation part 34.7791041 magnetization free energy = -0.669951735111E+03 energy without entropy= -0.669951735111E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9618 2 -38.8525 3 -38.4706 4 -38.5613 5 -38.3934 6 -38.5523 7 -38.8027 8 -38.6245 9 -42.7627 10 -42.6524 11 -43.4205 12 -43.2981 13 -44.1331 14 -43.3192 15 -43.6708 16 -43.1987 17 -98.2901 18 -98.0877 19 -98.1431 20 -98.3176 21 -99.1591 22 -98.5626 23 -98.1009 24 -97.9816 25 -97.4290 26 -96.9192 27 -96.7822 28 -97.2440 29 -96.6578 30 -96.5371 31 -97.6251 32 -96.5986 33 -77.9865 34 -77.6511 35 -77.8364 36 -77.8844 37 -78.1106 38 -77.5000 39 -77.6225 40 -77.6988 41 -77.4933 42 -78.1204 43 -77.9872 44 -78.2723 45 -77.9589 46 -77.8449 47 -77.5187 48 -77.7437 49 -79.3997 50 -80.4474 51 -78.5901 52 -78.4456 53 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0.130379 6.09132 0.08188 7.54832 0.019637 0.004296 -0.004996 4.57713 -0.18133 7.30332 0.032053 -0.002228 0.054944 ----------------------------------------------------------------------------------- total drift: -0.021383 -0.070675 -0.045649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4411879740 eV energy without entropy= -679.4411879740 energy(sigma->0) = -679.44118797 d Force = 0.9564728E-03[-0.560E-03, 0.247E-02] d Energy = 0.1130313E-02-0.174E-03 d Force =-0.3889683E+01[-0.388E+01,-0.390E+01] d Ewald =-0.3889686E+01 0.314E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1896348E-01 (-0.7149669E+00) number of electron 560.0000003 magnetization augmentation part 34.7792221 magnetization free energy = -0.669970704134E+03 energy without entropy= -0.669970704134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1487533E-01 (-0.1695374E-01) number of electron 560.0000003 magnetization augmentation part 34.7799682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 0.8724 free energy = -0.669985579459E+03 energy without entropy= -0.669985579459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8779967E-03 (-0.4000138E-03) number of electron 560.0000003 magnetization augmentation part 34.7790473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 1.0990 1.6534 free energy = -0.669984701462E+03 energy without entropy= -0.669984701462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2135435E-03 (-0.3598276E-03) number of electron 560.0000003 magnetization augmentation part 34.7787956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.0355 0.9557 0.9557 free energy = -0.669984487919E+03 energy without entropy= -0.669984487919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2794228E-04 (-0.6663720E-04) number of electron 560.0000003 magnetization augmentation part 34.7787956 magnetization free energy = -0.669984459977E+03 energy without entropy= -0.669984459977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9615 2 -38.8516 3 -38.4767 4 -38.5693 5 -38.3990 6 -38.5548 7 -38.8017 8 -38.6266 9 -42.7635 10 -42.6525 11 -43.4178 12 -43.3001 13 -44.1269 14 -43.3093 15 -43.6666 16 -43.2083 17 -98.2891 18 -98.1002 19 -98.1361 20 -98.3130 21 -99.1626 22 -98.5452 23 -98.0943 24 -97.9919 25 -97.4265 26 -96.9150 27 -96.7900 28 -97.2470 29 -96.6681 30 -96.5342 31 -97.6295 32 -96.5992 33 -77.9970 34 -77.6471 35 -77.8097 36 -77.8821 37 -78.1351 38 -77.5219 39 -77.6236 40 -77.7140 41 -77.4869 42 -78.1228 43 -77.9500 44 -78.2740 45 -77.9603 46 -77.8516 47 -77.5284 48 -77.7282 49 -79.3945 50 -80.4532 51 -78.5915 52 -78.4507 53 -78.5213 54 -79.0960 55 -78.6150 56 -78.1127 57 -78.7484 58 -79.0287 59 -79.8652 60 -77.8101 61 -77.7115 62 -78.8741 63 -77.7507 64 -78.6808 65 -78.2855 66 -78.7421 67 -78.3203 68 -77.5755 69 -77.6832 70 -78.0147 71 -77.5825 72 -78.7166 73 -78.1557 74 -77.5803 75 -77.5236 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13.56708 8.31484 -0.197227 -0.039036 0.053391 7.33133 2.38025 8.57380 0.110303 0.012688 0.000121 9.46696 14.33821 8.54915 -0.006306 -0.044684 -0.047704 0.03567 1.46190 8.45416 0.024284 0.028819 -0.073882 5.35188 9.61527 8.72469 0.071620 -0.002087 0.041508 3.59032 6.78444 8.34378 -0.014345 -0.045199 -0.034460 2.95330 9.90765 8.46523 -0.202949 -0.008948 0.040149 2.34571 4.72396 8.17716 -0.114792 -0.093287 0.031697 8.69947 13.38544 6.44856 0.031479 -0.017053 0.048236 8.65071 2.58549 6.53829 0.013612 -0.045734 0.040922 4.46617 10.61399 6.69026 -0.033094 0.037758 -0.082963 4.01453 5.29368 6.47108 0.019313 0.024361 -0.077573 0.51190 7.78618 8.85999 -0.143799 -0.070025 -0.029458 2.90416 7.53167 -0.12064 -0.239987 -0.069648 0.050841 7.46686 10.99743 5.28189 0.054040 -0.007306 -0.014151 7.39565 5.05033 5.90410 0.010497 0.103669 0.015003 2.31004 15.27729 9.28254 -0.090845 -0.072769 -0.028599 2.50040 1.76260 9.97035 -0.034220 0.005313 -0.048158 6.95148 11.24802 10.13154 -0.176908 0.052833 0.022392 7.38823 5.66421 8.37631 0.009371 -0.094340 0.034613 0.66351 11.10115 6.12937 -0.013723 0.018583 -0.001723 0.66160 5.20591 6.00301 -0.031964 -0.012614 0.008519 3.08596 7.66298 2.63456 0.121328 -0.018400 0.117240 4.21243 4.36958 1.43585 0.055107 -0.048946 -0.067698 3.70635 11.83595 1.85571 0.052955 0.171311 0.013329 8.27523 4.70137 1.28891 0.135124 0.086979 0.124433 8.62417 9.93791 1.37658 -0.178002 0.026817 -0.050657 1.08808 5.32221 1.59659 -0.029976 -0.136268 0.044859 0.80895 11.57875 1.16837 -0.017183 0.112124 -0.057460 9.05469 7.00931 1.54797 -0.042005 -0.045803 0.071344 1.31287 9.31500 1.89377 0.100008 -0.160627 -0.163773 3.87981 1.91635 1.12480 0.010350 -0.025049 -0.103660 3.77182 14.18721 1.56940 0.035999 -0.068372 -0.004720 6.07146 2.92367 1.71392 0.008857 0.059325 0.024921 5.93211 12.95409 1.70494 -0.000145 0.004200 0.005325 9.10342 5.46177 3.46016 -0.035039 0.023184 -0.143165 0.15086 10.78541 3.37090 -0.090282 0.119609 0.177999 4.23846 2.82361 3.35386 0.038720 0.026734 0.063083 4.53450 13.25278 3.68803 0.022970 -0.024082 -0.113412 8.10119 1.06268 0.35603 0.050220 -0.001950 -0.006515 4.88965 -1.55671 9.95455 0.077653 0.116929 -0.072221 0.85102 2.93801 4.25744 0.019040 -0.016956 -0.070208 1.11389 13.40280 4.19210 0.006427 -0.062613 -0.018557 6.40138 6.65977 0.29752 0.084165 -0.134160 0.011560 5.69512 9.28556 0.44920 -0.031990 -0.135538 -0.087193 1.44323 0.75410 -0.12752 -0.108313 0.075547 0.108140 0.95960 14.36014 0.45474 0.041332 0.009938 -0.018167 7.51987 2.80394 3.99098 0.001407 -0.085274 -0.029132 7.81833 13.39110 3.63916 -0.048456 -0.122318 -0.106401 5.21463 0.15944 7.97610 -0.077656 -0.053564 -0.035557 -0.28010 8.05112 8.27179 0.128167 -0.065194 0.066444 0.26900 6.93870 9.27049 0.003702 -0.007583 0.024633 3.68266 7.90255 0.33704 0.170952 0.185815 -0.192592 3.22775 6.79067 -0.65646 0.010207 -0.149971 -0.088419 6.74483 10.61260 4.69831 0.033165 0.036225 0.004627 6.73982 5.53275 5.36324 -0.026595 -0.003329 -0.179358 7.69302 10.28475 5.94009 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-0.017302 0.081049 -0.057742 1.45384 2.60395 4.97671 0.018643 -0.026732 0.017661 1.74489 13.68829 4.91450 0.005541 -0.035534 0.010930 0.65342 2.13101 3.71355 0.054039 -0.062102 -0.010597 0.85957 14.28475 3.76941 -0.035096 0.036810 -0.011614 5.99709 7.56877 0.42111 -0.022770 0.127943 0.101092 5.23139 9.79068 1.15184 0.040717 -0.050182 0.140062 7.36469 6.85288 0.32902 0.041432 -0.007286 0.018875 6.61418 9.61868 0.52465 0.029156 0.032496 0.001309 0.56573 1.06285 0.20326 0.103160 0.064590 -0.099889 0.16242 14.53888 0.98991 0.037771 -0.007982 -0.041294 2.13562 1.25621 0.35820 -0.030823 -0.096641 -0.014725 1.30475 15.30764 0.22257 -0.058330 0.062985 0.015394 7.44224 1.85427 4.27345 -0.025915 -0.004818 -0.002603 7.59775 14.31176 3.92204 0.006870 0.026128 0.020423 7.01390 2.86019 3.13475 0.004553 -0.003201 0.025895 7.16041 13.15644 2.91846 0.104692 0.044410 0.087520 6.09164 0.08449 7.55149 0.060164 0.000816 -0.024430 4.57959 -0.17962 7.29891 0.023430 -0.008334 0.054359 ----------------------------------------------------------------------------------- total drift: 0.019419 -0.034399 0.054898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4757472900 eV energy without entropy= -679.4757472900 energy(sigma->0) = -679.47574729 d Force = 0.3415820E-01[ 0.288E-01, 0.395E-01] d Energy = 0.3455932E-01-0.401E-03 d Force =-0.9734946E+01[-0.964E+01,-0.983E+01] d Ewald =-0.9735065E+01 0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034559 1 .order -0.034158 -0.039541 -0.028776 (g-gl).g = 0.154E+00 g.g = 0.152E+00 gl.gl = 0.177E+00 g(Force) = 0.152E+00 g(Stress)= 0.000E+00 ortho =-0.648E-02 gamma = 0.86649 trial = 0.26981 opt step = 0.72123 (harmonic = 0.99101) maximal distance =0.04460631 next E = -679.501699 (d E = -0.06051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9579949E-02 (-0.1997346E+01) number of electron 559.9999982 magnetization augmentation part 34.7783177 magnetization free energy = -0.669974907970E+03 energy without entropy= -0.669974907970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4162333E-01 (-0.4705162E-01) number of electron 559.9999982 magnetization augmentation part 34.7803930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 0.8550 free energy = -0.670016531298E+03 energy without entropy= -0.670016531298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2298355E-02 (-0.1100545E-02) number of electron 559.9999982 magnetization augmentation part 34.7778655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 1.1081 1.6363 free energy = -0.670014232942E+03 energy without entropy= -0.670014232942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7061253E-03 (-0.1007868E-02) number of electron 559.9999982 magnetization augmentation part 34.7770591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.0310 0.9475 0.9475 free energy = -0.670013526817E+03 energy without entropy= -0.670013526817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9736313E-04 (-0.1915388E-03) number of electron 559.9999982 magnetization augmentation part 34.7771285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 2.5109 1.0193 1.0193 0.8266 free energy = -0.670013429454E+03 energy without entropy= -0.670013429454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3884157E-04 (-0.5635522E-04) number of electron 559.9999982 magnetization augmentation part 34.7771285 magnetization free energy = -0.670013468296E+03 energy without entropy= -0.670013468296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9630 2 -38.8524 3 -38.4919 4 -38.5842 5 -38.4094 6 -38.5590 7 -38.7986 8 -38.6340 9 -42.7651 10 -42.6518 11 -43.4123 12 -43.3035 13 -44.1172 14 -43.2907 15 -43.6556 16 -43.2293 17 -98.2894 18 -98.1232 19 -98.1254 20 -98.3048 21 -99.1697 22 -98.5140 23 -98.0784 24 -98.0100 25 -97.4226 26 -96.9085 27 -96.8045 28 -97.2521 29 -96.6849 30 -96.5278 31 -97.6364 32 -96.6043 33 -78.0113 34 -77.6399 35 -77.7678 36 -77.8785 37 -78.1809 38 -77.5567 39 -77.6266 40 -77.7393 41 -77.4802 42 -78.1289 43 -77.8929 44 -78.2765 45 -77.9627 46 -77.8636 47 -77.5466 48 -77.7046 49 -79.3838 50 -80.4607 51 -78.5977 52 -78.4588 53 -78.5235 54 -79.0929 55 -78.6306 56 -78.0832 57 -78.7414 58 -79.0330 59 -79.8503 60 -77.7874 61 -77.7433 62 -78.8574 63 -77.7039 64 -78.6828 65 -78.2386 66 -78.7534 67 -78.3073 68 -77.5441 69 -77.6900 70 -78.0060 71 -77.5515 72 -78.7424 73 -78.1526 74 -77.5869 75 -77.5692 76 -77.7668 77 -78.7455 78 -78.6992 79 -78.8430 80 -79.4282 81 -78.6488 82 -77.9113 83 -78.5783 84 -78.4549 85 -78.5122 86 -78.5881 87 -41.9726 88 -43.3125 89 -44.0494 90 -44.2842 91 -41.7813 92 -42.3365 93 -41.9766 94 -41.1517 95 -41.7528 96 -41.6628 97 -41.7576 98 -43.2265 99 -41.9794 100 -41.5161 101 -41.6546 102 -41.5336 103 -42.4095 104 -42.8529 105 -41.8980 106 -42.3317 107 -43.3061 108 -43.1718 109 -41.5162 110 -41.8824 111 -41.5168 112 -42.2032 113 -42.0653 114 -42.1439 115 -41.9866 116 -41.8587 117 -42.4288 118 -42.1679 119 -43.0804 120 -42.3124 121 -41.4151 122 -42.5920 123 -41.4410 124 -40.9249 125 -41.8149 126 -41.9222 127 -41.7504 128 -41.5635 129 -42.3501 130 -42.0824 E-fermi : -3.6642 XC(G=0): -4.1902 alpha+bet : -3.3226 Fermi energy: -3.6641841801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7019 2.00000 2 -31.5834 2.00000 3 -31.5262 2.00000 4 -31.3752 2.00000 5 -31.3058 2.00000 6 -31.2761 2.00000 7 -31.2361 2.00000 8 -31.1478 2.00000 9 -27.5067 2.00000 10 -26.9392 2.00000 11 -26.7027 2.00000 12 -26.6526 2.00000 13 -26.5577 2.00000 14 -26.5229 2.00000 15 -26.4339 2.00000 16 -26.3255 2.00000 17 -25.1571 2.00000 18 -24.4569 2.00000 19 -24.0729 2.00000 20 -23.9276 2.00000 21 -23.7438 2.00000 22 -23.7326 2.00000 23 -23.5805 2.00000 24 -23.5343 2.00000 25 -23.4717 2.00000 26 -23.3891 2.00000 27 -23.3854 2.00000 28 -23.3277 2.00000 29 -23.2724 2.00000 30 -23.2702 2.00000 31 -23.2608 2.00000 32 -23.2248 2.00000 33 -23.2029 2.00000 34 -23.0954 2.00000 35 -23.0805 2.00000 36 -23.0422 2.00000 37 -22.9868 2.00000 38 -22.9357 2.00000 39 -22.8275 2.00000 40 -22.6607 2.00000 41 -22.6421 2.00000 42 -22.6251 2.00000 43 -22.6022 2.00000 44 -22.5521 2.00000 45 -22.5250 2.00000 46 -22.5184 2.00000 47 -22.5151 2.00000 48 -22.4957 2.00000 49 -22.4866 2.00000 50 -22.4106 2.00000 51 -22.3740 2.00000 52 -22.3686 2.00000 53 -22.3629 2.00000 54 -22.3421 2.00000 55 -22.3065 2.00000 56 -22.2885 2.00000 57 -22.2493 2.00000 58 -22.1914 2.00000 59 -22.1660 2.00000 60 -22.0408 2.00000 61 -21.9759 2.00000 62 -21.8744 2.00000 63 -17.3181 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113 -11.0842 2.00000 114 -11.0639 2.00000 115 -11.0174 2.00000 116 -10.9770 2.00000 117 -10.9578 2.00000 118 -10.9205 2.00000 119 -10.9080 2.00000 120 -10.8670 2.00000 121 -10.8491 2.00000 122 -10.7243 2.00000 123 -10.6335 2.00000 124 -10.5599 2.00000 125 -10.5199 2.00000 126 -10.4290 2.00000 127 -10.4182 2.00000 128 -10.3767 2.00000 129 -10.3265 2.00000 130 -10.2613 2.00000 131 -10.2164 2.00000 132 -9.9952 2.00000 133 -9.8671 2.00000 134 -9.8533 2.00000 135 -9.8098 2.00000 136 -9.7325 2.00000 137 -9.7098 2.00000 138 -9.6652 2.00000 139 -9.6374 2.00000 140 -9.5825 2.00000 141 -9.5212 2.00000 142 -9.4520 2.00000 143 -9.4042 2.00000 144 -9.3773 2.00000 145 -9.3453 2.00000 146 -9.2709 2.00000 147 -9.2263 2.00000 148 -9.2022 2.00000 149 -9.1737 2.00000 150 -9.1373 2.00000 151 -9.1033 2.00000 152 -9.0766 2.00000 153 -9.0209 2.00000 154 -8.9898 2.00000 155 -8.8193 2.00000 156 -8.7469 2.00000 157 -8.6135 2.00000 158 -8.5686 2.00000 159 -8.5398 2.00000 160 -8.3486 2.00000 161 -8.1867 2.00000 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14.28737 3.76781 -0.039135 0.065807 -0.023152 6.00566 7.57213 0.42706 0.048721 -0.030568 0.085079 5.24073 9.78815 1.16847 0.047158 -0.069808 0.137952 7.37365 6.85158 0.32523 0.038036 -0.011572 0.019124 6.61339 9.62480 0.51850 0.071588 0.046221 0.000624 0.56441 1.06684 0.20616 0.043660 0.085761 -0.070368 0.16259 14.53977 0.98130 -0.118932 0.014848 0.059883 2.13498 1.25826 0.36168 -0.052659 -0.103477 -0.023005 1.30633 15.31033 0.22354 -0.074605 0.039226 0.016809 7.44070 1.85276 4.27495 -0.021929 -0.012633 -0.004906 7.59538 14.31514 3.91945 0.059541 -0.204908 -0.050009 7.01488 2.85836 3.13609 -0.022360 -0.000093 -0.029011 7.15648 13.15426 2.91802 0.047642 0.020619 0.017385 6.09218 0.08886 7.55680 0.126549 -0.002782 -0.052888 4.58370 -0.17676 7.29154 0.012421 -0.016343 0.058602 ----------------------------------------------------------------------------------- total drift: 0.033042 -0.091534 -0.100620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5072928577 eV energy without entropy= -679.5072928577 energy(sigma->0) = -679.50729286 d Force = 0.3110215E-01[ 0.141E-01, 0.481E-01] d Energy = 0.3154557E-01-0.443E-03 d Force =-0.1584520E+02[-0.156E+02,-0.161E+02] d Ewald =-0.1584539E+02 0.188E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3056096E-01 (-0.1260070E+01) number of electron 559.9999971 magnetization augmentation part 34.7773504 magnetization free energy = -0.670043990418E+03 energy without entropy= -0.670043990418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2641060E-01 (-0.3001554E-01) number of electron 559.9999971 magnetization augmentation part 34.7779737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9330 0.9330 free energy = -0.670070401022E+03 energy without entropy= -0.670070401022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1737432E-02 (-0.7868641E-03) number of electron 559.9999971 magnetization augmentation part 34.7770759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 1.0344 1.9874 free energy = -0.670068663590E+03 energy without entropy= -0.670068663590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3381211E-03 (-0.6559341E-03) number of electron 559.9999971 magnetization augmentation part 34.7762134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.2235 0.9395 0.9395 free energy = -0.670068325469E+03 energy without entropy= -0.670068325469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5943830E-04 (-0.1269513E-03) number of electron 559.9999971 magnetization augmentation part 34.7765612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.5221 1.0316 1.0316 0.8233 free energy = -0.670068266031E+03 energy without entropy= -0.670068266031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2674229E-04 (-0.4284283E-04) number of electron 559.9999971 magnetization augmentation part 34.7765612 magnetization free energy = -0.670068292773E+03 energy without entropy= -0.670068292773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9607 2 -38.8593 3 -38.4739 4 -38.5861 5 -38.3995 6 -38.5448 7 -38.7875 8 -38.6180 9 -42.7550 10 -42.6492 11 -43.3936 12 -43.2958 13 -44.0968 14 -43.3064 15 -43.6513 16 -43.1962 17 -98.2875 18 -98.1160 19 -98.1339 20 -98.3222 21 -99.1500 22 -98.5246 23 -98.0704 24 -97.9905 25 -97.4195 26 -96.8956 27 -96.7825 28 -97.2412 29 -96.6747 30 -96.5197 31 -97.6386 32 -96.6056 33 -77.9688 34 -77.6442 35 -77.7940 36 -77.9182 37 -78.1507 38 -77.5397 39 -77.6243 40 -77.7145 41 -77.5173 42 -78.1751 43 -77.9227 44 -78.2584 45 -77.9602 46 -77.8548 47 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-41.5824 129 -42.3059 130 -42.1060 E-fermi : -3.6683 XC(G=0): -4.1847 alpha+bet : -3.3226 Fermi energy: -3.6682941435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6994 2.00000 2 -31.5904 2.00000 3 -31.5155 2.00000 4 -31.3596 2.00000 5 -31.3075 2.00000 6 -31.2620 2.00000 7 -31.2185 2.00000 8 -31.1380 2.00000 9 -27.5232 2.00000 10 -26.8870 2.00000 11 -26.6980 2.00000 12 -26.6520 2.00000 13 -26.5484 2.00000 14 -26.5292 2.00000 15 -26.4169 2.00000 16 -26.3410 2.00000 17 -25.1016 2.00000 18 -24.4281 2.00000 19 -24.0679 2.00000 20 -23.9553 2.00000 21 -23.7373 2.00000 22 -23.7321 2.00000 23 -23.5814 2.00000 24 -23.5356 2.00000 25 -23.4594 2.00000 26 -23.3745 2.00000 27 -23.3723 2.00000 28 -23.3099 2.00000 29 -23.2803 2.00000 30 -23.2652 2.00000 31 -23.2539 2.00000 32 -23.2097 2.00000 33 -23.2031 2.00000 34 -23.0982 2.00000 35 -23.0718 2.00000 36 -23.0557 2.00000 37 -23.0055 2.00000 38 -22.9469 2.00000 39 -22.7910 2.00000 40 -22.6584 2.00000 41 -22.6271 2.00000 42 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----------------------------------------------------------------------------------------------- 0.733E+02 0.124E+02 -.597E+02 -.139E-11 -.110E-12 -.318E-11 -.732E+02 -.124E+02 0.598E+02 -.106E+00 -.834E-03 -.621E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21124 8.31561 3.75795 -0.016231 0.033561 -0.008493 5.28311 7.91727 6.30910 -0.049377 -0.008219 0.041491 5.79197 13.10012 5.96524 -0.024157 0.004672 -0.015245 5.64871 2.83663 6.37625 -0.000613 0.001143 0.048013 0.16132 -0.09015 6.21945 -0.041376 0.024291 -0.030263 3.77821 0.06539 3.60949 0.016541 0.009416 -0.001978 2.74639 5.02776 4.00574 -0.016742 -0.064472 0.087119 2.91058 11.13944 4.53583 0.012289 0.019676 0.058129 9.06971 12.19477 4.76376 0.003320 -0.008382 -0.021885 8.85158 3.96873 5.01601 -0.000235 -0.026407 0.043457 2.13335 13.00183 1.25058 -0.031818 -0.012850 -0.020788 1.67322 2.86036 8.50292 -0.021984 0.001728 -0.039359 1.52110 7.39070 1.39299 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9.60565 3.63313 -0.035808 0.014830 -0.007975 4.35068 11.85101 8.77625 0.029250 0.144662 0.078780 4.73735 4.65496 8.70991 0.015623 -0.032445 0.039163 8.99540 11.93168 8.39686 0.004880 -0.081325 -0.041234 9.36605 3.80640 8.54621 0.049391 -0.109243 0.006996 7.17762 13.56292 8.31133 -0.008075 0.030420 -0.027038 7.33782 2.37307 8.58279 0.132959 0.026010 -0.076259 9.46026 14.34111 8.54615 -0.040595 0.062502 -0.011892 0.04476 1.45871 8.45242 -0.034997 0.099762 -0.092362 5.34706 9.61518 8.73680 0.009246 -0.026886 -0.038247 3.59859 6.78306 8.34467 -0.056997 0.088335 -0.006907 2.94072 9.91271 8.46561 0.004239 -0.045677 0.011876 2.34689 4.72357 8.18045 -0.047078 0.002178 0.013311 8.69700 13.38618 6.44790 -0.006283 0.020279 -0.018793 8.65671 2.58635 6.53973 -0.050367 -0.044110 0.143612 4.46048 10.61571 6.69391 0.034172 -0.022613 0.003144 4.01628 5.29159 6.47308 0.012864 0.057958 -0.067992 0.51568 7.76949 8.85674 -0.027606 -0.052108 0.004078 2.90262 7.50482 -0.12241 0.108136 -0.083352 -0.016102 7.46360 11.00362 5.27431 0.030924 0.018847 -0.011455 7.39274 5.05530 5.89805 -0.052538 0.122599 -0.059524 2.30662 15.27919 9.28382 -0.038166 -0.051351 -0.054671 2.50708 1.76549 9.96298 -0.054561 0.018239 -0.001905 6.93957 11.25281 10.12982 0.083998 0.044403 -0.026592 7.37901 5.64831 8.38156 -0.043589 -0.031969 0.005090 0.65427 11.10132 6.12924 -0.008079 0.016623 -0.027160 0.65704 5.20412 6.00904 -0.038311 -0.000230 -0.020393 3.08233 7.66189 2.64586 0.044094 -0.219375 0.012739 4.22269 4.36820 1.43372 -0.012671 0.049186 -0.070423 3.69253 11.83548 1.86631 0.031207 0.110662 0.009110 8.28748 4.70540 1.29456 0.062267 0.074353 0.103212 8.61341 9.94871 1.38465 -0.149342 -0.043389 -0.013401 1.09692 5.30255 1.61436 -0.098195 0.017655 0.096354 0.79208 11.58786 1.17011 0.053548 0.069760 0.017224 9.07378 7.00965 1.56147 0.007972 -0.043319 0.036481 1.31422 9.31865 1.87448 -0.022431 -0.014176 -0.059509 3.88662 1.91844 1.12286 0.042515 0.000658 -0.062885 3.77054 14.18787 1.56857 0.090722 -0.193981 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0.036945 -0.127666 -0.031347 7.01518 2.85706 3.13655 -0.015500 -0.002384 -0.021896 7.15451 13.15307 2.91801 0.020365 0.015878 -0.010403 6.09474 0.09192 7.55966 -0.010877 0.004287 0.006798 4.58684 -0.17501 7.28732 -0.058259 -0.060384 -0.021565 ----------------------------------------------------------------------------------- total drift: -0.060456 -0.071128 0.051354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5612237923 eV energy without entropy= -679.5612237923 energy(sigma->0) = -679.56122379 d Force = 0.5341432E-01[ 0.357E-01, 0.711E-01] d Energy = 0.5393093E-01-0.517E-03 d Force =-0.1780230E+02[-0.177E+02,-0.179E+02] d Ewald =-0.1780204E+02-0.265E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053931 1 .order -0.053414 -0.071125 -0.035704 (g-gl).g = 0.137E+00 g.g = 0.171E+00 gl.gl = 0.152E+00 g(Force) = 0.171E+00 g(Stress)= 0.000E+00 ortho = 0.311E-01 gamma = 0.89768 trial = 0.35742 opt step = 0.66711 (harmonic = 0.71769) maximal distance =0.04517618 next E = -679.577028 (d E = -0.06973) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3511858E-03 (-0.9459591E+00) number of electron 559.9999965 magnetization augmentation part 34.7762231 magnetization free energy = -0.670068617217E+03 energy without entropy= -0.670068617217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1988614E-01 (-0.2259368E-01) number of electron 559.9999965 magnetization augmentation part 34.7767418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 free energy = -0.670088503355E+03 energy without entropy= -0.670088503355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1332687E-02 (-0.5917650E-03) number of electron 559.9999965 magnetization augmentation part 34.7761405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 1.0353 1.9805 free energy = -0.670087170668E+03 energy without entropy= -0.670087170668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2942816E-03 (-0.4862558E-03) number of electron 559.9999965 magnetization augmentation part 34.7754117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 2.2325 0.9388 0.9388 free energy = -0.670086876386E+03 energy without entropy= -0.670086876386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4039243E-04 (-0.9511794E-04) number of electron 559.9999965 magnetization augmentation part 34.7754117 magnetization free energy = -0.670086835994E+03 energy without entropy= -0.670086835994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9592 2 -38.8665 3 -38.4548 4 -38.5852 5 -38.3879 6 -38.5298 7 -38.7772 8 -38.6032 9 -42.7462 10 -42.6455 11 -43.3778 12 -43.2882 13 -44.0796 14 -43.3231 15 -43.6472 16 -43.1657 17 -98.2835 18 -98.1093 19 -98.1418 20 -98.3376 21 -99.1331 22 -98.5344 23 -98.0625 24 -97.9740 25 -97.4179 26 -96.8871 27 -96.7604 28 -97.2295 29 -96.6632 30 -96.5109 31 -97.6401 32 -96.6073 33 -77.9284 34 -77.6454 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Hartree111715.52488111072.76230************ 333.40397 -57.20612 356.67671 E(xc) -2505.99800 -2506.31670 -2507.09381 0.19589 0.80573 1.66158 Local ************************208561.93812 -845.28354 115.62414 -890.06540 n-local -667.18670 -678.25282 -681.38687 5.13406 -1.52328 1.63655 augment 154.49209 156.72673 164.60252 -0.92503 -2.29573 -1.98325 Kinetic 10172.65206 10218.56742 10306.72178 -18.69734 -40.43680 -42.94139 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.84254 -10.44012 -8.00916 0.18722 0.15954 0.52227 ------------------------------------------------------------------------------------- Total -5.56840 -2.02364 -2.12980 -1.52743 -0.77556 0.09003 in kB -2.51613 -0.91440 -0.96237 -0.69018 -0.35044 0.04068 external pressure = -1.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 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-.187E+02 -.512E+02 -.192E+02 0.130E+02 0.523E+01 0.261E+01 0.554E+01 0.652E-03 0.140E-02 0.182E-02 ----------------------------------------------------------------------------------------------- 0.732E+02 0.122E+02 -.594E+02 -.973E-12 -.192E-12 -.817E-13 -.732E+02 -.123E+02 0.593E+02 -.118E+00 0.200E-01 0.617E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21122 8.31648 3.75883 -0.022236 0.031867 -0.000927 5.28164 7.91714 6.31125 -0.037021 -0.007608 0.022501 5.79030 13.10003 5.96406 -0.027061 0.006037 -0.009720 5.65031 2.83465 6.37622 -0.000851 0.000470 0.050920 0.16300 -0.08888 6.21936 -0.042488 0.021327 -0.030838 3.77932 0.06400 3.60961 0.016396 0.011127 -0.001939 2.74584 5.02130 4.01254 -0.014897 -0.056740 0.074244 2.90716 11.13859 4.53996 0.015115 0.024147 0.058627 9.06864 12.19558 4.76115 0.002639 0.002967 -0.007948 8.85217 3.96844 5.01671 -0.011143 -0.031452 0.040028 2.13198 13.00293 1.25247 -0.031971 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-0.010578 7.43795 1.85035 4.27679 -0.020594 -0.083539 0.010064 7.59415 14.31303 3.91441 0.016510 -0.059866 -0.013051 7.01545 2.85594 3.13694 -0.010198 -0.004526 -0.013810 7.15280 13.15203 2.91800 -0.003134 0.012101 -0.031368 6.09696 0.09457 7.56213 -0.130494 0.008905 0.058552 4.58956 -0.17349 7.28365 -0.119500 -0.098485 -0.090568 ----------------------------------------------------------------------------------- total drift: -0.051792 -0.034724 -0.012665 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5786770629 eV energy without entropy= -679.5786770629 energy(sigma->0) = -679.57867706 d Force = 0.1733087E-01[ 0.373E-02, 0.309E-01] d Energy = 0.1745327E-01-0.122E-03 d Force =-0.1521036E+02[-0.151E+02,-0.153E+02] d Ewald =-0.1521007E+02-0.295E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1660518E-01 (-0.1256902E+01) number of electron 559.9999964 magnetization augmentation part 34.7871488 magnetization free energy = -0.670103481564E+03 energy without entropy= -0.670103481564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2644543E-01 (-0.2982689E-01) number of electron 559.9999964 magnetization augmentation part 34.7846697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 0.8456 free energy = -0.670129926995E+03 energy without entropy= -0.670129926995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1352507E-02 (-0.7076390E-03) number of electron 559.9999964 magnetization augmentation part 34.7839427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0584 1.8508 free energy = -0.670128574489E+03 energy without entropy= -0.670128574489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2733780E-03 (-0.7653049E-03) number of electron 559.9999964 magnetization augmentation part 34.7852084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.1271 0.9218 0.9218 free energy = -0.670128301111E+03 energy without entropy= -0.670128301111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1133087E-03 (-0.1458712E-03) number of electron 559.9999964 magnetization augmentation part 34.7847252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.5819 1.0200 1.0200 0.8237 free energy = -0.670128187802E+03 energy without entropy= -0.670128187802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3521312E-04 (-0.4720292E-04) number of electron 559.9999964 magnetization augmentation part 34.7847252 magnetization free energy = -0.670128223015E+03 energy without entropy= -0.670128223015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251847 Edisp (eV): -9.49103 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102638.27732101813.22556************ 527.09142 -16.24599 572.98739 Hartree111736.79101111092.15680************ 333.10632 -57.13334 357.12022 E(xc) -2506.12866 -2506.45004 -2507.23291 0.22441 0.80214 1.65247 Local ************************208595.99732 -846.48401 115.67456 -889.63541 n-local -667.45195 -678.63813 -681.51396 5.08668 -1.52879 1.65087 augment 154.57180 156.75897 164.67362 -0.99880 -2.28571 -1.94968 Kinetic 10173.24000 10219.13005 10307.43733 -19.86530 -40.15470 -42.59755 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.84414 -10.44516 -8.03219 0.18884 0.15477 0.52335 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-0.032830 -0.006273 0.85131 14.29520 3.76389 0.006665 -0.046772 0.031491 6.02674 7.57541 0.44426 0.055662 -0.019137 0.085061 5.26372 9.77624 1.20816 0.096898 -0.208908 0.000336 7.39350 6.84815 0.31884 0.000211 -0.000883 0.020923 6.61285 9.63831 0.50552 -0.115865 -0.056245 -0.049537 0.56160 1.08153 0.20887 -0.072770 0.125294 -0.005122 0.15920 14.54127 0.96531 0.088737 -0.064701 -0.077390 2.13216 1.25751 0.36879 0.062923 0.013791 0.077384 1.30535 15.31863 0.22615 -0.019492 0.078426 -0.020664 7.43622 1.84783 4.27789 -0.011534 -0.046840 -0.000085 7.59377 14.31102 3.91161 -0.008974 0.058583 0.023684 7.01558 2.85462 3.13717 0.003610 -0.001655 0.002154 7.15085 13.15108 2.91751 -0.002162 0.012983 -0.027011 6.09742 0.09765 7.56578 -0.019662 -0.004296 0.001259 4.59074 -0.17332 7.27820 -0.036292 -0.062343 -0.007662 ----------------------------------------------------------------------------------- total drift: -0.094984 -0.044037 -0.018120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6192543778 eV energy without entropy= -679.6192543778 energy(sigma->0) = -679.61925438 d Force = 0.4030575E-01[ 0.291E-01, 0.515E-01] d Energy = 0.4057731E-01-0.272E-03 d Force =-0.2117913E+02[-0.210E+02,-0.213E+02] d Ewald =-0.2117926E+02 0.132E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040577 1 .order -0.040306 -0.051466 -0.029146 (g-gl).g = 0.185E+00 g.g = 0.149E+00 gl.gl = 0.171E+00 g(Force) = 0.149E+00 g(Stress)= 0.000E+00 ortho = 0.120E-01 gamma = 1.07884 trial = 0.31818 opt step = 0.73366 (harmonic = 0.73366) maximal distance =0.06099918 next E = -679.638012 (d E = -0.05933) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2027955E-01 (-0.2147642E+01) number of electron 559.9999968 magnetization augmentation part 34.7981634 magnetization free energy = -0.670107908252E+03 energy without entropy= -0.670107908252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4494325E-01 (-0.5070606E-01) number of electron 559.9999968 magnetization augmentation part 34.7953001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 0.8530 free energy = -0.670152851504E+03 energy without entropy= -0.670152851504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2340227E-02 (-0.1217023E-02) number of electron 559.9999968 magnetization augmentation part 34.7938208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0583 1.8348 free energy = -0.670150511277E+03 energy without entropy= -0.670150511277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5737293E-03 (-0.1253273E-02) number of electron 559.9999968 magnetization augmentation part 34.7951946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 2.0828 0.9158 0.9158 free energy = -0.670149937548E+03 energy without entropy= -0.670149937548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1801286E-03 (-0.2347627E-03) number of electron 559.9999968 magnetization augmentation part 34.7945397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.5576 0.9757 0.9757 0.8129 free energy = -0.670149757419E+03 energy without entropy= -0.670149757419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4334072E-04 (-0.7712454E-04) number of electron 559.9999968 magnetization augmentation part 34.7945397 magnetization free energy = -0.670149800760E+03 energy without entropy= -0.670149800760E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9403 2 -38.8471 3 -38.4558 4 -38.6131 5 -38.3880 6 -38.5402 7 -38.7433 8 -38.5875 9 -42.7375 10 -42.6473 11 -43.3672 12 -43.2787 13 -44.0533 14 -43.2810 15 -43.6206 16 -43.1680 17 -98.2683 18 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ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102665.71223101833.09655************ 530.32245 -17.03388 570.76010 Hartree111764.55533111117.57652************ 332.69606 -57.09765 357.66424 E(xc) -2506.27778 -2506.60388 -2507.39267 0.26208 0.79601 1.64041 Local ************************208639.97571 -847.88531 116.03172 -888.94679 n-local -667.70472 -679.01275 -681.59387 5.05530 -1.51344 1.72193 augment 154.66745 156.79085 164.75035 -1.09154 -2.26599 -1.90420 Kinetic 10173.97742 10219.84538 10308.25187 -21.37064 -39.69448 -42.13253 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.84585 -10.45066 -8.05968 0.19149 0.14929 0.52201 ------------------------------------------------------------------------------------- Total -4.34980 -1.70327 -0.95517 -1.82011 -0.62843 -0.67484 in kB -1.96549 -0.76964 -0.43160 -0.82243 -0.28396 -0.30493 external pressure = -1.06 kB Pullay stress = 0.00 kB VOLUME and 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-0.059344 0.55838 1.09019 0.21034 0.026007 0.075522 -0.038825 0.15946 14.54107 0.95684 0.028840 -0.064369 -0.042207 2.13178 1.25733 0.37300 0.056012 0.015650 0.073425 1.30447 15.32318 0.22717 -0.002743 0.096127 -0.033317 7.43396 1.84453 4.27933 0.000008 0.001674 -0.013427 7.59328 14.30840 3.90796 -0.043324 0.216615 0.072641 7.01576 2.85289 3.13746 0.020386 0.002310 0.022749 7.14831 13.14982 2.91686 -0.000931 0.013778 -0.020542 6.09802 0.10166 7.57054 0.126132 -0.020811 -0.072829 4.59229 -0.17309 7.27109 0.068088 -0.016588 0.098583 ----------------------------------------------------------------------------------- total drift: -0.032928 -0.057404 -0.068776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6393676976 eV energy without entropy= -679.6393676976 energy(sigma->0) = -679.63936770 d Force = 0.1904336E-01[ 0.287E-04, 0.381E-01] d Energy = 0.2011332E-01-0.107E-02 d Force =-0.2716212E+02[-0.269E+02,-0.274E+02] d Ewald =-0.2716187E+02-0.253E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1916559E-01 (-0.1342295E+01) number of electron 559.9999969 magnetization augmentation part 34.7990798 magnetization free energy = -0.670168923010E+03 energy without entropy= -0.670168923010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2773972E-01 (-0.3140412E-01) number of electron 559.9999969 magnetization augmentation part 34.7972956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 0.9149 free energy = -0.670196662735E+03 energy without entropy= -0.670196662735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1312432E-02 (-0.7967335E-03) number of electron 559.9999969 magnetization augmentation part 34.7966437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 1.0793 1.6740 free energy = -0.670195350303E+03 energy without entropy= -0.670195350303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2326946E-03 (-0.6212364E-03) number of electron 559.9999969 magnetization augmentation part 34.7972195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.0351 0.9561 0.9561 free energy = -0.670195117608E+03 energy without entropy= -0.670195117608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4435814E-04 (-0.1145373E-03) number of electron 559.9999969 magnetization augmentation part 34.7968138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.4321 1.0394 1.0394 0.8384 free energy = -0.670195073250E+03 energy without entropy= -0.670195073250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5700484E-04 (-0.3465682E-04) number of electron 559.9999969 magnetization augmentation part 34.7968138 magnetization free energy = -0.670195130255E+03 energy without entropy= -0.670195130255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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-22.59156 -39.20675 -42.06995 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.84755 -10.45519 -8.07564 0.19492 0.14593 0.52318 ------------------------------------------------------------------------------------- Total -4.27977 -1.73102 -0.98262 -1.92545 -0.56724 -0.89085 in kB -1.93385 -0.78218 -0.44400 -0.87003 -0.25631 -0.40254 external pressure = -1.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- total drift: 0.013342 -0.081244 -0.051906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6831100696 eV energy without entropy= -679.6831100696 energy(sigma->0) = -679.68311007 d Force = 0.4320098E-01[ 0.329E-01, 0.535E-01] d Energy = 0.4374237E-01-0.541E-03 d Force =-0.1333328E+02[-0.131E+02,-0.135E+02] d Ewald =-0.1333418E+02 0.895E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043742 1 .order -0.043201 -0.053543 -0.032859 (g-gl).g = 0.167E+00 g.g = 0.186E+00 gl.gl = 0.149E+00 g(Force) = 0.186E+00 g(Stress)= 0.000E+00 ortho = 0.691E-04 gamma = 1.12567 trial = 0.28839 opt step = 0.62958 (harmonic = 0.74656) maximal distance =0.06382087 next E = -679.703444 (d E = -0.06408) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9264407E-02 (-0.1877988E+01) number of electron 559.9999970 magnetization augmentation part 34.8009769 magnetization free energy = -0.670185808843E+03 energy without entropy= -0.670185808843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3889884E-01 (-0.4378507E-01) number of electron 559.9999970 magnetization augmentation part 34.7994143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.670224707684E+03 energy without entropy= -0.670224707684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1897541E-02 (-0.1105525E-02) number of electron 559.9999970 magnetization augmentation part 34.7984100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 1.0765 1.6827 free energy = -0.670222810143E+03 energy without entropy= -0.670222810143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3670485E-03 (-0.8840684E-03) number of electron 559.9999970 magnetization augmentation part 34.7989123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.0364 0.9553 0.9553 free energy = -0.670222443095E+03 energy without entropy= -0.670222443095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7515802E-04 (-0.1649469E-03) number of electron 559.9999970 magnetization augmentation part 34.7984716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.4328 1.0393 1.0393 0.8380 free energy = -0.670222367937E+03 energy without entropy= -0.670222367937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6385810E-04 (-0.4545526E-04) number of electron 559.9999970 magnetization augmentation part 34.7984716 magnetization free energy = -0.670222431795E+03 energy without entropy= -0.670222431795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9379 2 -38.8387 3 -38.4575 4 -38.6212 5 -38.3858 6 -38.5417 7 -38.7186 8 -38.5708 9 -42.7237 10 -42.6481 11 -43.3307 12 -43.2770 13 -44.0424 14 -43.2504 15 -43.6083 16 -43.1976 17 -98.2598 18 -98.1272 19 -98.1430 20 -98.3421 21 -99.0677 22 -98.4643 23 -98.0401 24 -97.9239 25 -97.3737 26 -96.8522 27 -96.7770 28 -97.2529 29 -96.6776 30 -96.4883 31 -97.6537 32 -96.6272 33 -78.0200 34 -77.6546 35 -77.7448 36 -77.9011 37 -78.1793 38 -77.5424 39 -77.5820 40 -77.7600 41 -77.5013 42 -78.1329 43 -77.9091 44 -78.3060 45 -77.9083 46 -77.8937 47 -77.5414 48 -77.7539 49 -79.3569 50 -80.4756 51 -78.6106 52 -78.4752 53 -78.5172 54 -79.0918 55 -78.7256 56 -77.9811 57 -78.6870 58 -79.0244 59 -79.5616 60 -77.7278 61 -77.6645 62 -78.7384 63 -77.6986 64 -78.5922 65 -78.1523 66 -78.7285 67 -78.2039 68 -77.4914 69 -77.6432 70 -77.9492 71 -77.4764 72 -78.6575 73 -78.0811 74 -77.5730 75 -77.4934 76 -77.7641 77 -78.7584 78 -78.6010 79 -78.8428 80 -79.4262 81 -78.6452 82 -77.8845 83 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251801 Edisp (eV): -9.48592 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102691.12733101862.85191************ 537.68626 -20.74482 568.47850 Hartree111794.00767111147.39617************ 335.20017 -57.17750 357.87157 E(xc) -2506.32949 -2506.63824 -2507.46238 0.32401 0.77776 1.63121 Local ************************208692.59847 -854.75174 118.75642 -887.47366 n-local -667.64822 -679.00574 -681.71345 4.68226 -1.54775 1.70911 augment 154.82722 156.73087 164.78257 -1.31334 -2.21447 -1.88119 Kinetic 10175.16933 10218.83190 10308.83038 -24.02318 -38.54329 -41.99522 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.85274 -10.46019 -8.09418 0.20010 0.14319 0.52110 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7083502520 eV energy without entropy= -679.7083502520 energy(sigma->0) = -679.70835025 d Force = 0.2479117E-01[ 0.107E-01, 0.389E-01] d Energy = 0.2524018E-01-0.449E-03 d Force =-0.1523103E+02[-0.149E+02,-0.155E+02] d Ewald =-0.1523202E+02 0.993E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2052255E-02 (-0.2720732E+00) number of electron 559.9999978 magnetization augmentation part 34.7992712 magnetization free energy = -0.670220315681E+03 energy without entropy= -0.670220315681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5695355E-02 (-0.6383741E-02) number of electron 559.9999978 magnetization augmentation part 34.7981960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 free energy = -0.670226011037E+03 energy without entropy= -0.670226011037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2490733E-03 (-0.1598210E-03) number of electron 559.9999978 magnetization augmentation part 34.7984240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 1.0668 1.7135 free energy = -0.670225761963E+03 energy without entropy= -0.670225761963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1434766E-04 (-0.1314359E-03) number of electron 559.9999978 magnetization augmentation part 34.7988435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.0655 0.9460 0.9460 free energy = -0.670225747616E+03 energy without entropy= -0.670225747616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1032552E-04 (-0.2436664E-04) number of electron 559.9999978 magnetization augmentation part 34.7988435 magnetization free energy = -0.670225757941E+03 energy without entropy= -0.670225757941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9372 2 -38.8365 3 -38.4581 4 -38.6221 5 -38.3852 6 -38.5412 7 -38.7128 8 -38.5661 9 -42.7200 10 -42.6478 11 -43.3210 12 -43.2759 13 -44.0397 14 -43.2428 15 -43.6056 16 -43.2052 17 -98.2588 18 -98.1312 19 -98.1419 20 -98.3371 21 -99.0650 22 -98.4503 23 -98.0371 24 -97.9201 25 -97.3686 26 -96.8511 27 -96.7797 28 -97.2551 29 -96.6806 30 -96.4837 31 -97.6581 32 -96.6304 33 -78.0301 34 -77.6345 35 -77.7499 36 -77.8941 37 -78.1844 38 -77.5442 39 -77.5762 40 -77.7693 41 -77.5043 42 -78.1310 43 -77.8961 44 -78.3133 45 -77.8988 46 -77.9004 47 -77.5404 48 -77.7484 49 -79.3478 50 -80.4799 51 -78.6121 52 -78.4728 53 -78.5173 54 -79.0883 55 -78.7364 56 -77.9704 57 -78.6848 58 -79.0257 59 -79.5395 60 -77.7266 61 -77.6567 62 -78.7334 63 -77.6956 64 -78.5825 65 -78.1337 66 -78.7286 67 -78.1955 68 -77.4797 69 -77.6409 70 -77.9473 71 -77.4696 72 -78.6581 73 -78.0675 74 -77.5747 75 -77.4918 76 -77.7620 77 -78.7623 78 -78.5940 79 -78.8453 80 -79.4250 81 -78.6460 82 -77.8808 83 -78.5126 84 -78.3759 85 -78.5067 86 -78.6271 87 -41.9817 88 -43.2562 89 -44.0513 90 -44.3008 91 -41.8216 92 -42.2987 93 -41.9888 94 -41.1937 95 -41.7928 96 -41.6974 97 -41.7263 98 -43.2197 99 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-4.1396 2.00000 272 -4.0863 2.00000 273 -4.0749 2.00000 274 -4.0617 2.00000 275 -4.0407 2.00000 276 -4.0100 2.00000 277 -3.9451 2.00000 278 -3.9308 2.00000 279 -3.9047 2.00000 280 -3.8863 2.00000 281 0.4337 0.00000 282 1.0157 0.00000 283 1.4357 0.00000 284 1.5933 0.00000 285 1.6801 0.00000 286 1.8688 0.00000 287 1.9896 0.00000 288 2.2200 0.00000 289 2.4146 0.00000 290 2.4269 0.00000 291 2.6387 0.00000 292 2.6497 0.00000 293 2.7925 0.00000 294 2.8399 0.00000 295 2.9175 0.00000 296 2.9348 0.00000 297 3.0857 0.00000 298 3.1108 0.00000 299 3.1572 0.00000 300 3.2148 0.00000 301 3.2367 0.00000 302 3.2889 0.00000 303 3.3256 0.00000 304 3.3378 0.00000 305 3.3876 0.00000 306 3.4262 0.00000 307 3.4704 0.00000 308 3.5161 0.00000 309 3.5508 0.00000 310 3.5751 0.00000 311 3.6226 0.00000 312 3.6351 0.00000 313 3.6504 0.00000 314 3.6871 0.00000 315 3.7173 0.00000 316 3.7857 0.00000 317 3.8079 0.00000 318 3.8146 0.00000 319 3.8876 0.00000 320 3.9360 0.00000 321 3.9428 0.00000 322 4.0067 0.00000 323 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-.289E+02 -.474E+01 -.133E+03 0.488E+01 0.185E+01 0.531E+01 0.134E-05 0.314E-03 0.116E-02 -.667E+02 0.107E+01 -.573E+02 0.742E+02 -.141E+01 0.542E+02 -.763E+01 0.305E+00 0.308E+01 -.718E-03 -.464E-03 0.433E-03 0.449E+02 0.166E+02 -.176E+02 -.500E+02 -.192E+02 0.121E+02 0.505E+01 0.257E+01 0.555E+01 0.491E-03 -.172E-03 0.979E-03 ----------------------------------------------------------------------------------------------- 0.663E+02 0.986E+01 -.516E+02 0.227E-12 -.782E-13 0.441E-11 -.662E+02 -.993E+01 0.516E+02 -.106E-01 -.526E-02 -.241E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20820 8.32446 3.76386 -0.038362 0.021403 0.012705 5.26973 7.91575 6.32561 -0.012317 0.001218 0.008204 5.77829 13.10025 5.95614 -0.005816 0.005919 -0.018653 5.65952 2.82407 6.38180 0.008694 0.032793 0.062904 0.16750 -0.08012 6.21500 -0.044115 -0.025496 -0.055527 3.78704 0.05789 3.60998 -0.002366 0.031696 -0.023624 2.74126 4.98017 4.05732 0.007194 0.003667 0.009797 2.88990 11.13692 4.56865 0.006772 0.022821 0.013146 9.06336 12.20095 4.74736 0.048354 -0.028207 0.031918 8.85330 3.96390 5.02442 -0.044626 -0.003414 0.011258 2.12045 13.00863 1.26124 -0.084716 -0.021802 -0.025782 1.65951 2.86814 8.49770 0.155690 0.006753 0.005788 1.52065 7.42277 1.37216 0.285134 0.147369 0.136898 2.27732 8.16326 8.00652 -0.080947 -0.099582 0.114062 6.24739 4.97536 1.45609 -0.027978 -0.029051 0.023538 5.84983 12.83271 9.51828 -0.124060 0.077505 0.001098 8.61137 13.31053 7.93953 0.363351 0.025678 -0.122629 8.69529 2.52030 8.05360 -0.141504 0.301301 0.103071 4.28122 10.49585 8.17534 -0.183918 -0.285117 -0.046235 3.71948 5.33365 7.92232 0.401340 0.046987 0.121040 -0.30314 5.55776 2.03097 -0.091827 -0.064514 -0.150638 0.25525 10.42987 1.92407 0.235151 0.185012 0.000210 4.55524 2.96329 1.90843 -0.020409 -0.133024 -0.276375 4.53286 13.03915 2.24077 0.230452 -0.167827 -0.118884 1.99711 8.16337 5.65965 -0.029586 0.001485 0.002956 8.20542 8.52142 6.79557 0.024032 -0.025953 0.053639 3.00539 14.46299 6.35444 -0.029171 0.019479 0.031099 2.65087 2.00035 6.46013 -0.004931 -0.005297 0.110031 6.71814 -0.00481 5.02262 -0.027444 -0.023417 0.033091 0.63321 0.11171 3.11697 -0.016009 -0.058088 0.039717 5.73715 6.18343 3.49551 0.086232 -0.007045 0.077767 5.37876 9.61348 3.64281 -0.041397 0.027366 -0.016861 4.33093 11.85565 8.80259 0.025708 0.145340 0.030179 4.74220 4.64124 8.71740 -0.261167 0.096384 -0.189971 8.99621 11.94456 8.38768 -0.083758 -0.000952 -0.001001 9.37936 3.79181 8.56562 0.000371 -0.062953 -0.063421 7.16079 13.56106 8.29461 -0.112832 0.052426 0.026570 7.36012 2.35752 8.59402 -0.047355 -0.051257 -0.038584 9.43580 14.36134 8.53849 -0.143611 -0.029473 -0.042497 0.06650 1.45718 8.43783 0.141788 -0.270366 0.039577 5.32575 9.61656 8.75270 -0.031564 0.052590 0.033654 3.61184 6.78233 8.34415 -0.038235 -0.080146 0.017039 2.91774 9.91974 8.46892 0.162538 0.098733 0.050470 2.35201 4.72722 8.18752 -0.140880 -0.063727 -0.013365 8.68790 13.39312 6.43965 -0.018055 0.035429 0.010146 8.66055 2.58410 6.55274 -0.052572 0.045020 -0.166503 4.45267 10.61569 6.71142 0.031756 0.117394 0.020073 4.02246 5.29365 6.47216 -0.009242 -0.055804 0.082293 0.53095 7.72157 8.85311 -0.156574 0.034019 -0.141736 2.92529 7.43533 -0.12904 -0.360816 0.093970 0.012321 7.45956 11.01932 5.25705 -0.051018 -0.015269 0.009636 7.38322 5.08298 5.87560 -0.183770 0.139429 -0.278240 2.29662 15.28269 9.29083 0.027359 -0.011649 -0.153176 2.51587 1.77785 9.94429 -0.006422 0.036914 0.051313 6.92528 11.26562 10.12380 -0.160468 -0.150467 0.139931 7.35224 5.60692 8.39715 -0.032558 0.069848 -0.005042 0.62968 11.10327 6.12756 0.018177 -0.089067 -0.069450 0.64317 5.20038 6.02555 -0.040509 -0.033373 -0.064020 3.08279 7.63409 2.67520 0.167244 -0.056119 -0.001030 4.24487 4.37007 1.41793 -0.022946 -0.009621 0.034260 3.66032 11.84045 1.88735 -0.078242 -0.179325 -0.041375 8.31183 4.71890 1.31402 -0.093516 0.002044 -0.046443 8.57931 9.96953 1.40676 -0.197109 -0.075813 -0.118179 1.11461 5.26374 1.66802 0.045558 0.209946 -0.027091 0.75878 11.61593 1.17993 -0.067244 0.069125 -0.005547 9.12109 7.00905 1.59430 0.007658 0.001587 -0.094126 1.30022 9.34181 1.82180 -0.074710 -0.003931 -0.054988 3.90876 1.92151 1.11100 0.171751 0.151461 0.198916 3.77475 14.17127 1.57201 -0.129663 0.234449 -0.089137 6.10130 2.93925 1.71885 0.023453 -0.018121 0.053505 5.90082 12.90602 1.73715 0.053513 -0.014426 -0.022026 9.07675 5.46924 3.48910 0.049924 -0.029744 0.260168 0.15373 10.77770 3.38042 0.039564 -0.061987 0.024500 4.26610 2.82554 3.35443 0.007332 0.036309 -0.060087 4.50055 13.24730 3.70035 0.008045 0.072886 0.237747 8.12870 1.11958 0.33236 0.040343 0.064814 0.026998 4.91155 -1.53818 9.95075 -0.170176 0.156622 -0.034889 0.85313 2.93135 4.25146 -0.072461 0.007179 0.017396 1.10670 13.41856 4.16956 -0.006742 -0.083247 0.023751 6.45625 6.67262 0.31091 -0.059665 -0.162842 -0.038587 5.69565 9.28654 0.48801 -0.058761 -0.218529 -0.133299 1.42590 0.76983 -0.10136 0.046075 0.226509 0.149353 0.97444 14.37410 0.43508 0.218578 -0.003954 -0.104576 7.52776 2.78638 3.99507 -0.045704 -0.072860 0.009206 7.81011 13.38322 3.62205 -0.032085 0.224099 0.046760 5.20554 0.15882 7.96385 0.009244 0.035081 -0.030713 -0.25469 8.02416 8.27746 0.120806 -0.097853 0.088339 0.27487 6.85742 9.21783 0.039095 -0.025583 0.018888 3.73640 7.94481 0.05157 0.094711 0.148050 -0.046587 3.16194 6.69654 -0.70563 0.095284 -0.232671 -0.108022 6.73125 10.64228 4.67903 0.019769 0.025392 -0.019218 6.70494 5.50910 5.30197 0.179852 -0.070068 0.092184 7.64856 10.32125 5.93936 0.028406 -0.028859 0.018253 7.36000 5.42533 6.84148 -0.061586 -0.060743 0.039929 2.59942 15.11825 8.35065 -0.123179 -0.008214 0.215572 2.41218 0.78337 9.73521 -0.011997 -0.046696 -0.017988 1.36261 14.93894 9.26319 0.162892 -0.003321 -0.014733 2.37104 1.89836 10.89684 0.064973 -0.018267 -0.097229 7.80019 11.30862 9.66967 0.248834 0.056675 -0.143736 8.04436 4.94285 8.64878 -0.021428 0.036902 0.003357 6.45328 10.47100 9.72324 -0.040336 0.047487 0.027187 6.48330 5.22806 8.68233 -0.017138 0.036770 0.070866 0.68001 10.12368 6.06132 -0.047638 0.059934 -0.028706 0.35781 6.13330 6.08480 0.075305 0.002532 -0.008916 0.31738 11.29976 7.05312 -0.022173 0.049062 0.082169 1.18943 5.02182 6.83311 -0.022921 0.010602 0.069604 3.15661 8.57866 2.93624 0.077356 -0.261060 0.061119 3.98051 7.24907 2.86646 -0.090296 -0.009247 -0.074115 7.52908 1.75095 0.78073 -0.002546 0.028326 0.020712 7.61060 0.29866 0.29411 0.012126 -0.023453 -0.042952 5.09263 -0.82404 9.24049 0.094279 -0.070851 0.095490 3.92384 -1.51636 10.01326 0.065631 -0.044276 -0.014292 1.43889 2.59305 4.98587 0.023651 0.007034 -0.038595 1.74207 13.69173 4.89412 -0.012804 0.005718 -0.031523 0.65843 2.11586 3.71428 0.026598 -0.020529 -0.027625 0.84351 14.30216 3.76107 -0.012983 0.083351 -0.020370 6.05922 7.57932 0.47429 0.000106 0.142895 0.084362 5.30238 9.74387 1.26189 -0.064670 -0.062076 0.262013 7.42027 6.84355 0.31181 0.118369 0.063354 0.026010 6.60314 9.65234 0.48404 0.126408 0.050222 -0.068199 0.55271 1.11077 0.21196 0.120448 -0.011686 -0.072929 0.16106 14.53831 0.93785 -0.243981 -0.026055 0.112923 2.13307 1.25752 0.38435 -0.158676 -0.132126 -0.089656 1.30256 15.33604 0.22804 -0.014490 0.058202 -0.032248 7.42931 1.83782 4.28180 0.022641 0.061982 -0.027671 7.59067 14.31094 3.90311 0.076281 -0.204353 -0.026849 7.01687 2.84944 3.13890 0.050955 0.005954 0.060424 7.14306 13.14775 2.91479 -0.008358 -0.036828 -0.046496 6.10388 0.10916 7.57767 -0.060510 -0.022666 -0.011485 4.59795 -0.17324 7.26006 0.036487 -0.048169 0.035345 ----------------------------------------------------------------------------------- total drift: -0.001632 -0.080743 -0.096478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7108362863 eV energy without entropy= -679.7108362862 energy(sigma->0) = -679.71083629 d Force = 0.2287350E-02[ 0.504E-03, 0.407E-02] d Energy = 0.2486034E-02-0.199E-03 d Force =-0.5634052E+01[-0.559E+01,-0.568E+01] d Ewald =-0.5634084E+01 0.326E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3906877E-03 (-0.2277378E+01) number of electron 560.0000002 magnetization augmentation part 34.7933588 magnetization free energy = -0.670225356928E+03 energy without entropy= -0.670225356928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4781935E-01 (-0.5420491E-01) number of electron 560.0000002 magnetization augmentation part 34.7962270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.670273176281E+03 energy without entropy= -0.670273176281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3015957E-02 (-0.1511521E-02) number of electron 560.0000002 magnetization augmentation part 34.7939217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 1.0287 1.9560 free energy = -0.670270160323E+03 energy without entropy= -0.670270160323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4788123E-03 (-0.1330968E-02) number of electron 560.0000002 magnetization augmentation part 34.7924105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.1819 0.9467 0.9467 free energy = -0.670269681511E+03 energy without entropy= -0.670269681511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1838529E-03 (-0.2611702E-03) number of electron 560.0000002 magnetization augmentation part 34.7929633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 2.4615 1.0282 1.0282 0.8533 free energy = -0.670269497658E+03 energy without entropy= -0.670269497658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4504628E-04 (-0.8403175E-04) number of electron 560.0000002 magnetization augmentation part 34.7929633 magnetization free energy = -0.670269542705E+03 energy without entropy= -0.670269542705E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9247 2 -38.8386 3 -38.4339 4 -38.6211 5 -38.3692 6 -38.5253 7 -38.6843 8 -38.5545 9 -42.7246 10 -42.6224 11 -43.3030 12 -43.2471 13 -44.0249 14 -43.2641 15 -43.5846 16 -43.1783 17 -98.2523 18 -98.1462 19 -98.1281 20 -98.3318 21 -99.0520 22 -98.4273 23 -98.0142 24 -97.9319 25 -97.3626 26 -96.8423 27 -96.7648 28 -97.2401 29 -96.6623 30 -96.4763 31 -97.6473 32 -96.6467 33 -77.9831 34 -77.6812 35 -77.7758 36 -77.9338 37 -78.1078 38 -77.5777 39 -77.5950 40 -77.7370 41 -77.5002 42 -78.1500 43 -77.9320 44 -78.2620 45 -77.9072 46 -77.8884 47 -77.5228 48 -77.7325 49 -79.3587 50 -80.4724 51 -78.6238 52 -78.4647 53 -78.5267 54 -79.0765 55 -78.7263 56 -77.9779 57 -78.6882 58 -79.0090 59 -79.5022 60 -77.7064 61 -77.6702 62 -78.7384 63 -77.6378 64 -78.5539 65 -78.1509 66 -78.7048 67 -78.1760 68 -77.4980 69 -77.6059 70 -77.9327 71 -77.5203 72 -78.6246 73 -78.0509 74 -77.5139 75 -77.4765 76 -77.7646 77 -78.7684 78 -78.5646 79 -78.8471 80 -79.3881 81 -78.6422 82 -77.8934 83 -78.4998 84 -78.3534 85 -78.5123 86 -78.6198 87 -42.0033 88 -43.2408 89 -43.9704 90 -44.2234 91 -41.8454 92 -42.3429 93 -41.9993 94 -41.1695 95 -41.8170 96 -41.6722 97 -41.7228 98 -43.2254 99 -42.0680 100 -41.4833 101 -41.7618 102 -41.4125 103 -42.3930 104 -42.7863 105 -41.7971 106 -42.3374 107 -43.0462 108 -42.7487 109 -41.4742 110 -41.9047 111 -41.5429 112 -42.2632 113 -41.9594 114 -42.1356 115 -41.8033 116 -41.8726 117 -42.3422 118 -42.0482 119 -43.0880 120 -42.2955 121 -41.3611 122 -42.5053 123 -41.4468 124 -40.8097 125 -41.7279 126 -41.9541 127 -41.6007 128 -41.5451 129 -42.3299 130 -42.1369 E-fermi : -3.6418 XC(G=0): -4.1842 alpha+bet : -3.3226 Fermi energy: -3.6417788240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6617 2.00000 2 -31.5700 2.00000 3 -31.4158 2.00000 4 -31.3415 2.00000 5 -31.2966 2.00000 6 -31.2418 2.00000 7 -31.1808 2.00000 8 -31.1091 2.00000 9 -27.4446 2.00000 10 -26.8270 2.00000 11 -26.6999 2.00000 12 -26.6124 2.00000 13 -26.6044 2.00000 14 -26.5473 2.00000 15 -26.3521 2.00000 16 -26.3288 2.00000 17 -25.0687 2.00000 18 -24.1168 2.00000 19 -24.0327 2.00000 20 -23.8911 2.00000 21 -23.7283 2.00000 22 -23.7039 2.00000 23 -23.5607 2.00000 24 -23.4834 2.00000 25 -23.4561 2.00000 26 -23.3802 2.00000 27 -23.3637 2.00000 28 -23.2840 2.00000 29 -23.2267 2.00000 30 -23.2161 2.00000 31 -23.2015 2.00000 32 -23.1978 2.00000 33 -23.1644 2.00000 34 -23.0983 2.00000 35 -23.0581 2.00000 36 -22.9721 2.00000 37 -22.9513 2.00000 38 -22.9387 2.00000 39 -22.7239 2.00000 40 -22.6551 2.00000 41 -22.6299 2.00000 42 -22.5626 2.00000 43 -22.5624 2.00000 44 -22.5172 2.00000 45 -22.5100 2.00000 46 -22.4842 2.00000 47 -22.4804 2.00000 48 -22.4447 2.00000 49 -22.4243 2.00000 50 -22.3927 2.00000 51 -22.3874 2.00000 52 -22.3867 2.00000 53 -22.3687 2.00000 54 -22.3159 2.00000 55 -22.3122 2.00000 56 -22.3056 2.00000 57 -22.1789 2.00000 58 -22.1538 2.00000 59 -22.1467 2.00000 60 -22.0942 2.00000 61 -21.8822 2.00000 62 -21.8480 2.00000 63 -17.3425 2.00000 64 -16.9962 2.00000 65 -16.9352 2.00000 66 -16.5631 2.00000 67 -16.3935 2.00000 68 -16.3532 2.00000 69 -16.2590 2.00000 70 -16.1215 2.00000 71 -15.2019 2.00000 72 -15.1849 2.00000 73 -15.1392 2.00000 74 -15.1208 2.00000 75 -15.0489 2.00000 76 -15.0038 2.00000 77 -14.9975 2.00000 78 -14.9426 2.00000 79 -14.9022 2.00000 80 -14.8953 2.00000 81 -14.8611 2.00000 82 -14.8439 2.00000 83 -14.8324 2.00000 84 -14.8259 2.00000 85 -14.7851 2.00000 86 -14.7646 2.00000 87 -14.7562 2.00000 88 -14.7389 2.00000 89 -14.7025 2.00000 90 -14.6928 2.00000 91 -14.6782 2.00000 92 -14.6509 2.00000 93 -14.6085 2.00000 94 -14.5783 2.00000 95 -13.0985 2.00000 96 -12.9511 2.00000 97 -12.7639 2.00000 98 -12.6497 2.00000 99 -12.5565 2.00000 100 -12.3397 2.00000 101 -12.2062 2.00000 102 -12.1070 2.00000 103 -11.8959 2.00000 104 -11.8501 2.00000 105 -11.7448 2.00000 106 -11.6873 2.00000 107 -11.6716 2.00000 108 -11.5803 2.00000 109 -11.3692 2.00000 110 -11.3046 2.00000 111 -11.1820 2.00000 112 -11.1446 2.00000 113 -11.0994 2.00000 114 -11.0363 2.00000 115 -11.0015 2.00000 116 -10.8981 2.00000 117 -10.8927 2.00000 118 -10.8337 2.00000 119 -10.8307 2.00000 120 -10.8146 2.00000 121 -10.7789 2.00000 122 -10.7092 2.00000 123 -10.7000 2.00000 124 -10.4928 2.00000 125 -10.4591 2.00000 126 -10.4302 2.00000 127 -10.3803 2.00000 128 -10.3260 2.00000 129 -10.2929 2.00000 130 -10.2124 2.00000 131 -10.1871 2.00000 132 -9.9773 2.00000 133 -9.9318 2.00000 134 -9.8576 2.00000 135 -9.8170 2.00000 136 -9.7483 2.00000 137 -9.6677 2.00000 138 -9.6402 2.00000 139 -9.6015 2.00000 140 -9.5836 2.00000 141 -9.4553 2.00000 142 -9.4171 2.00000 143 -9.3585 2.00000 144 -9.2869 2.00000 145 -9.2769 2.00000 146 -9.2294 2.00000 147 -9.2201 2.00000 148 -9.1471 2.00000 149 -9.1343 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20651 8.32701 3.76539 -0.037179 0.018055 0.006226 5.26631 7.91540 6.32952 -0.006182 0.005843 -0.008458 5.77502 13.10045 5.95368 -0.000223 0.007250 0.006090 5.66208 2.82205 6.38470 0.006570 0.033341 0.047596 0.16753 -0.07833 6.21261 -0.045395 -0.022515 -0.056334 3.78900 0.05705 3.60962 -0.002660 0.037690 -0.024530 2.74014 4.96966 4.06907 0.009148 0.010985 -0.009899 2.88578 11.13714 4.57638 0.013396 0.019621 0.004318 9.06297 12.20195 4.74472 0.052628 -0.040001 0.022841 8.85253 3.96259 5.02672 -0.051742 0.008388 -0.004159 2.11575 13.00968 1.26286 -0.042736 0.004634 -0.015182 1.66000 2.86948 8.49630 0.178370 0.004359 0.006356 1.52644 7.43355 1.36970 0.285291 0.123349 0.199118 2.27833 8.16165 8.00877 -0.062713 -0.094585 0.114864 6.25195 4.97728 1.45714 -0.064268 -0.033069 0.024644 5.84493 12.83471 9.51755 -0.051162 0.062590 -0.032510 8.61416 13.31171 7.93589 -0.074434 0.087990 -0.091911 8.69677 2.52164 8.05639 0.077718 0.002020 -0.029996 4.27563 10.49485 8.17940 -0.041800 0.057085 -0.040027 3.72452 5.33390 7.92460 -0.003665 -0.008524 -0.088014 -0.29969 5.55567 2.03612 -0.005360 0.010058 0.025069 0.25317 10.43533 1.92178 -0.095541 0.012809 -0.034778 4.56025 2.96368 1.90340 0.066356 0.049025 0.071156 4.53180 13.03336 2.24211 -0.090009 0.041720 0.063058 1.99435 8.16135 5.66438 -0.024555 -0.000008 0.001402 8.20257 8.52579 6.79952 0.023109 -0.021586 0.059006 3.00388 14.46369 6.35133 -0.035190 0.022040 0.041933 2.65014 2.00438 6.45673 0.008358 -0.010939 0.110793 6.71758 -0.00656 5.02456 -0.029008 -0.024154 0.030911 0.63156 0.11694 3.11659 -0.012926 -0.078317 0.033665 5.72978 6.18984 3.49008 0.105828 -0.019403 0.087518 5.37213 9.61591 3.64438 -0.043175 0.027920 -0.027876 4.32725 11.85841 8.80818 -0.014383 0.004548 -0.027988 4.73863 4.63952 8.71577 -0.011044 -0.026020 0.005050 8.99438 11.94650 8.38543 -0.013575 -0.045833 0.001893 9.38366 3.78990 8.56986 -0.064264 -0.057472 -0.067126 7.15753 13.56260 8.29021 0.020637 -0.014923 0.018996 7.36194 2.35312 8.59576 -0.019609 -0.020842 -0.009108 9.42713 14.36658 8.53630 0.011958 0.028061 0.019540 0.07482 1.45076 8.43552 -0.089179 0.019443 -0.040590 5.31773 9.61911 8.75484 0.106591 -0.093976 0.119567 3.61404 6.77865 8.34379 -0.026308 0.086929 0.081126 2.91719 9.92312 8.47081 -0.083972 -0.038989 0.085558 2.35268 4.72803 8.18824 -0.074714 -0.038090 -0.023426 8.68507 13.39594 6.43703 0.044907 0.009003 -0.003320 8.65943 2.58486 6.55057 -0.051029 0.061625 0.041800 4.45190 10.61742 6.71777 0.015334 0.114915 -0.105655 4.02388 5.29318 6.47417 0.030568 -0.048977 0.062113 0.53384 7.71138 8.85076 -0.154939 -0.040273 -0.082252 2.92670 7.42291 -0.13063 -0.043629 0.042850 -0.146476 7.45782 11.02212 5.25410 -0.033900 -0.018040 0.010068 7.37899 5.09124 5.86586 -0.019228 0.040643 0.033369 2.29571 15.28453 9.29250 -0.026383 -0.012901 -0.117507 2.51743 1.78180 9.94067 0.012849 -0.062147 -0.002607 6.92056 11.26468 10.12525 0.136821 -0.046710 0.051777 7.34570 5.59909 8.40074 -0.041066 0.046386 -0.013993 0.62437 11.10215 6.12666 -0.012359 0.024098 -0.000418 0.63984 5.19922 6.02927 -0.040207 -0.036724 -0.085240 3.08649 7.62736 2.68162 0.078007 -0.137071 -0.051521 4.24872 4.37014 1.41481 0.009481 -0.010841 -0.002927 3.65097 11.83639 1.89027 0.026287 -0.056683 -0.016928 8.31250 4.72050 1.31581 -0.012770 0.032058 0.003971 8.57102 9.97300 1.41081 -0.064261 0.012408 -0.088329 1.12113 5.26046 1.67893 -0.065242 0.192206 -0.002159 0.75048 11.62217 1.18307 -0.025376 0.215640 -0.109795 9.13174 7.01007 1.59876 -0.013676 -0.061732 -0.071123 1.29226 9.35086 1.80978 0.115980 -0.164432 -0.085056 3.91676 1.92421 1.11186 0.059241 -0.055779 0.015624 3.77242 14.17345 1.57025 0.012600 -0.004496 0.023730 6.10708 2.94103 1.72230 0.034047 -0.004985 -0.005119 5.89867 12.89788 1.74090 0.100605 -0.051012 -0.052433 9.07445 5.47023 3.49971 0.069222 -0.012425 -0.039553 0.15679 10.77258 3.37807 0.011282 0.030178 0.198746 4.27129 2.82715 3.35233 0.012456 0.040758 -0.149792 4.49649 13.24819 3.70743 0.021027 0.018518 -0.080648 8.13391 1.12914 0.32932 0.002791 0.045903 0.024972 4.91356 -1.53405 9.95136 -0.180788 0.148049 -0.005799 0.85173 2.93001 4.25050 -0.058437 -0.020194 0.027887 1.10549 13.42064 4.16614 -0.051316 -0.094182 -0.022620 6.46450 6.67268 0.31226 -0.052854 0.010604 -0.002254 5.69516 9.28295 0.49302 -0.009790 -0.109646 0.007773 1.42334 0.77512 -0.09585 0.013623 0.089154 0.004167 0.98013 14.37686 0.43074 -0.039923 0.071245 0.029385 7.52839 2.78233 3.99622 -0.017430 -0.005775 0.029418 7.80993 13.38329 3.62027 -0.072163 0.121971 -0.051101 5.20364 0.15986 7.96076 0.085669 0.068425 0.025597 -0.25089 8.01812 8.27838 0.087928 -0.089397 0.067040 0.27646 6.84367 9.21111 0.068982 0.054325 -0.018076 3.74061 7.95378 0.00274 -0.142450 -0.004140 -0.060341 3.15243 6.67816 -0.71368 0.024396 -0.016002 0.071661 6.72999 10.64784 4.67534 0.004783 0.011394 -0.023251 6.70176 5.50522 5.29064 0.022689 0.041969 -0.010080 7.64222 10.32625 5.93960 0.029073 -0.038275 0.015250 7.35144 5.43028 6.83632 -0.055928 -0.112222 -0.075933 2.60257 15.12153 8.35501 -0.119963 -0.024003 0.162978 2.41653 0.78606 9.72717 -0.019304 0.003684 0.004693 1.36031 14.94145 9.26165 0.208496 0.019906 -0.018225 2.39077 1.89279 10.89566 0.052086 0.007355 -0.047499 7.80154 11.30541 9.66868 -0.009232 0.056346 -0.026736 8.03899 4.94018 8.66319 -0.050486 0.057791 -0.037776 6.44883 10.47201 9.72794 -0.073003 -0.018828 -0.010476 6.47605 5.22062 8.68556 0.004533 0.042198 0.062939 0.66595 10.12440 6.06155 -0.040041 -0.040000 -0.037544 0.36630 6.13606 6.08095 0.072443 0.001207 -0.011791 0.31168 11.30138 7.05357 -0.001975 0.033705 0.016838 1.18722 5.02093 6.83522 0.003432 0.011461 0.099285 3.19394 8.56527 2.94412 0.057558 -0.102494 0.094875 3.97601 7.22257 2.86465 -0.032426 -0.055364 -0.080349 7.53459 1.75886 0.78114 0.007654 0.024369 0.015971 7.61305 0.30970 0.28542 0.028345 -0.004857 -0.044297 5.09280 -0.82203 9.24060 0.109096 -0.044069 0.065132 3.92660 -1.51067 10.01605 0.044979 -0.051890 -0.007242 1.43713 2.59144 4.98567 0.016557 0.020722 -0.045154 1.74087 13.69154 4.88977 0.020165 0.024745 -0.000595 0.66096 2.11248 3.71378 0.013132 0.000456 -0.025542 0.84091 14.30551 3.76003 -0.005221 0.071296 -0.015323 6.06943 7.58376 0.48579 0.045442 0.013349 0.043907 5.31378 9.73150 1.28353 0.001888 -0.151863 0.130062 7.43073 6.84332 0.31019 0.020307 0.040435 0.029043 6.60191 9.65739 0.47576 0.017758 0.007587 -0.069562 0.55216 1.12019 0.21145 0.039522 0.016855 -0.031630 0.15756 14.53656 0.93095 -0.014515 -0.071976 -0.031451 2.13090 1.25531 0.38809 -0.045393 -0.032623 -0.002609 1.30141 15.34307 0.22788 -0.006569 0.037393 -0.029438 7.42753 1.83576 4.28247 0.020339 0.001384 -0.010250 7.59078 14.30857 3.90037 0.053794 -0.106211 0.004825 7.01828 2.84792 3.14062 0.031615 0.004703 0.037671 7.14046 13.14614 2.91301 0.048319 -0.020092 0.013655 6.10556 0.11227 7.58080 -0.099156 -0.029515 -0.005731 4.60124 -0.17415 7.25552 0.005331 -0.068939 -0.011073 ----------------------------------------------------------------------------------- total drift: 0.007168 -0.092712 -0.049957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7530619211 eV energy without entropy= -679.7530619211 energy(sigma->0) = -679.75306192 d Force = 0.4179383E-01[ 0.148E-01, 0.688E-01] d Energy = 0.4222563E-01-0.432E-03 d Force =-0.6443224E+01[-0.618E+01,-0.670E+01] d Ewald =-0.6442497E+01-0.727E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042226 1 .order -0.041794 -0.068771 -0.014817 (g-gl).g = 0.182E+00 g.g = 0.187E+00 gl.gl = 0.186E+00 g(Force) = 0.187E+00 g(Stress)= 0.000E+00 ortho = 0.388E-02 gamma = 0.98284 trial = 0.36113 opt step = 0.45465 (harmonic = 0.46030) maximal distance =0.04699354 next E = -679.754988 (d E = -0.04415) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2655373E-03 (-0.1533604E+00) number of electron 560.0000011 magnetization augmentation part 34.7914269 magnetization free energy = -0.670269232121E+03 energy without entropy= -0.670269232121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3273311E-02 (-0.3669948E-02) number of electron 560.0000011 magnetization augmentation part 34.7916675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.670272505432E+03 energy without entropy= -0.670272505432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1700473E-03 (-0.9953031E-04) number of electron 560.0000011 magnetization augmentation part 34.7917076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 1.0309 1.9939 free energy = -0.670272335385E+03 energy without entropy= -0.670272335385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1819812E-05 (-0.8667792E-04) number of electron 560.0000011 magnetization augmentation part 34.7917076 magnetization free energy = -0.670272337205E+03 energy without entropy= -0.670272337205E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9199 2 -38.8389 3 -38.4255 4 -38.6195 5 -38.3628 6 -38.5188 7 -38.6740 8 -38.5502 9 -42.7251 10 -42.6132 11 -43.2981 12 -43.2386 13 -44.0192 14 -43.2699 15 -43.5765 16 -43.1691 17 -98.2487 18 -98.1497 19 -98.1234 20 -98.3307 21 -99.0467 22 -98.4202 23 -98.0064 24 -97.9353 25 -97.3602 26 -96.8398 27 -96.7590 28 -97.2347 29 -96.6560 30 -96.4730 31 -97.6428 32 -96.6499 33 -77.9616 34 -77.6905 35 -77.7867 36 -77.9416 37 -78.0864 38 -77.5892 39 -77.5989 40 -77.7168 41 -77.5052 42 -78.1574 43 -77.9349 44 -78.2507 45 -77.9014 46 -77.8864 47 -77.5251 48 -77.7295 49 -79.3630 50 -80.4688 51 -78.6245 52 -78.4631 53 -78.5278 54 -79.0693 55 -78.7223 56 -77.9881 57 -78.6890 58 -79.0032 59 -79.4920 60 -77.6984 61 -77.6633 62 -78.7407 63 -77.6138 64 -78.5413 65 -78.1483 66 -78.7007 67 -78.1865 68 -77.5062 69 -77.5993 70 -77.9190 71 -77.5405 72 -78.6050 73 -78.0484 74 -77.5010 75 -77.4636 76 -77.7611 77 -78.7675 78 -78.5530 79 -78.8465 80 -79.3784 81 -78.6404 82 -77.8987 83 -78.4967 84 -78.3453 85 -78.5125 86 -78.6162 87 -42.0092 88 -43.2387 89 -43.9436 90 -44.2045 91 -41.8510 92 -42.3551 93 -42.0008 94 -41.1622 95 -41.8211 96 -41.6638 97 -41.7199 98 -43.2243 99 -42.0471 100 -41.4889 101 -41.7676 102 -41.4167 103 -42.4001 104 -42.7798 105 -41.7925 106 -42.3335 107 -43.0408 108 -42.7400 109 -41.4723 110 -41.9027 111 -41.5456 112 -42.2646 113 -41.9494 114 -42.1369 115 -41.7914 116 -41.8700 117 -42.3170 118 -42.0292 119 -43.0731 120 -42.2840 121 -41.3698 122 -42.4853 123 -41.4641 124 -40.8048 125 -41.7258 126 -41.9613 127 -41.5939 128 -41.5421 129 -42.3235 130 -42.1380 E-fermi : -3.6390 XC(G=0): -4.1838 alpha+bet : -3.3226 Fermi energy: -3.6389674356 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6568 2.00000 2 -31.5703 2.00000 3 -31.4056 2.00000 4 -31.3399 2.00000 5 -31.2923 2.00000 6 -31.2353 2.00000 7 -31.1726 2.00000 8 -31.1028 2.00000 9 -27.4250 2.00000 10 -26.8306 2.00000 11 -26.7092 2.00000 12 -26.6095 2.00000 13 -26.5925 2.00000 14 -26.5525 2.00000 15 -26.3365 2.00000 16 -26.3267 2.00000 17 -25.0493 2.00000 18 -24.1108 2.00000 19 -24.0162 2.00000 20 -23.8938 2.00000 21 -23.7236 2.00000 22 -23.6985 2.00000 23 -23.5594 2.00000 24 -23.4751 2.00000 25 -23.4567 2.00000 26 -23.3804 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102703.90123101888.53196************ 550.52947 -26.90569 572.26243 Hartree111817.14524111171.76891************ 339.01934 -58.64975 359.82091 E(xc) -2506.19807 -2506.47920 -2507.34001 0.37887 0.75996 1.62596 Local ************************208742.19989 -868.16984 124.67969 -892.58095 n-local -667.32341 -678.33513 -681.80338 4.73928 -1.45717 1.58524 augment 154.93459 156.59890 164.69230 -1.52230 -2.11895 -1.87440 Kinetic 10175.87771 10216.38726 10308.37369 -27.37661 -37.17556 -41.89588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86360 -10.46471 -8.12188 0.21764 0.13880 0.51691 ------------------------------------------------------------------------------------- Total -4.74030 -1.82164 -1.99575 -2.18416 -0.72867 -0.53977 in kB -2.14194 -0.82312 -0.90179 -0.98693 -0.32925 -0.24390 external pressure = -1.29 kB Pullay stress = 0.00 kB VOLUME and 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0.484E+01 0.184E+01 0.524E+01 0.126E-02 -.149E-03 0.198E-03 -.668E+02 0.942E+00 -.582E+02 0.743E+02 -.127E+01 0.552E+02 -.763E+01 0.282E+00 0.300E+01 -.137E-04 0.976E-03 0.101E-02 0.448E+02 0.170E+02 -.170E+02 -.499E+02 -.197E+02 0.114E+02 0.505E+01 0.261E+01 0.561E+01 0.944E-04 0.267E-03 0.112E-02 ----------------------------------------------------------------------------------------------- 0.659E+02 0.977E+01 -.496E+02 0.270E-12 -.686E-12 0.268E-11 -.658E+02 -.994E+01 0.494E+02 -.634E-01 0.703E-01 0.984E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20607 8.32767 3.76579 -0.036482 0.016178 0.003635 5.26543 7.91531 6.33053 -0.004591 0.006823 -0.011196 5.77417 13.10050 5.95304 0.001623 0.009622 0.012314 5.66275 2.82153 6.38545 0.004114 0.033178 0.044216 0.16753 -0.07787 6.21199 -0.045818 -0.020148 -0.057830 3.78951 0.05684 3.60952 -0.003840 0.039890 -0.025147 2.73985 4.96694 4.07211 0.011387 0.010613 -0.012992 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1.12263 0.21131 0.019381 0.023900 -0.020859 0.15665 14.53611 0.92916 0.043417 -0.083095 -0.066728 2.13034 1.25474 0.38906 -0.015849 -0.007169 0.020574 1.30111 15.34489 0.22784 -0.005170 0.031509 -0.027913 7.42707 1.83523 4.28264 0.019166 -0.013646 -0.005768 7.59081 14.30796 3.89966 0.047323 -0.079682 0.013863 7.01865 2.84753 3.14107 0.026443 0.004689 0.032417 7.13978 13.14573 2.91255 0.062978 -0.015369 0.029967 6.10599 0.11308 7.58161 -0.109827 -0.031380 -0.003740 4.60209 -0.17438 7.25435 -0.002624 -0.074431 -0.022528 ----------------------------------------------------------------------------------- total drift: 0.036391 -0.107474 -0.079388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7554030786 eV energy without entropy= -679.7554030786 energy(sigma->0) = -679.75540308 d Force = 0.1782967E-02[-0.271E-03, 0.384E-02] d Energy = 0.2341158E-02-0.558E-03 d Force =-0.1584490E+01[-0.157E+01,-0.160E+01] d Ewald =-0.1584470E+01-0.202E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1201705E-01 (-0.7976426E+00) number of electron 560.0000035 magnetization augmentation part 34.7930305 magnetization free energy = -0.670284352430E+03 energy without entropy= -0.670284352430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1685746E-01 (-0.1940022E-01) number of electron 560.0000035 magnetization augmentation part 34.7955616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 0.9504 free energy = -0.670301209889E+03 energy without entropy= -0.670301209889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8866709E-03 (-0.5453342E-03) number of electron 560.0000035 magnetization augmentation part 34.7929626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 1.0813 1.7227 free energy = -0.670300323218E+03 energy without entropy= -0.670300323218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9557117E-04 (-0.3860486E-03) number of electron 560.0000035 magnetization augmentation part 34.7918827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.1010 0.9736 0.9736 free energy = -0.670300227647E+03 energy without entropy= -0.670300227647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3153504E-04 (-0.7560435E-04) number of electron 560.0000035 magnetization augmentation part 34.7918827 magnetization free energy = -0.670300196112E+03 energy without entropy= -0.670300196112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9214 2 -38.8444 3 -38.4282 4 -38.6211 5 -38.3604 6 -38.5200 7 -38.6744 8 -38.5485 9 -42.7272 10 -42.6080 11 -43.2912 12 -43.2390 13 -43.9982 14 -43.2768 15 -43.5656 16 -43.1878 17 -98.2458 18 -98.1417 19 -98.1365 20 -98.3442 21 -99.0235 22 -98.4407 23 -97.9965 24 -97.9322 25 -97.3608 26 -96.8271 27 -96.7574 28 -97.2392 29 -96.6487 30 -96.4768 31 -97.6488 32 -96.6681 33 -77.9895 34 -77.6963 35 -77.7600 36 -77.9513 37 -78.0891 38 -77.5562 39 -77.5873 40 -77.7219 41 -77.4858 42 -78.1617 43 -77.9465 44 -78.2530 45 -77.9225 46 -77.8805 47 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************************208743.42867 -873.09271 131.36211 -892.50809 n-local -667.73530 -678.44994 -681.69235 4.74517 -1.43037 1.65670 augment 154.97430 156.55996 164.65530 -1.60846 -2.09714 -1.85912 Kinetic 10176.79756 10215.91072 10307.43681 -28.95311 -36.80632 -41.68754 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86284 -10.46115 -8.12951 0.22402 0.13748 0.51305 ------------------------------------------------------------------------------------- Total -4.77206 -2.26422 -1.64521 -2.34796 -0.60281 -0.56789 in kB -2.15630 -1.02311 -0.74340 -1.06095 -0.27239 -0.25661 external pressure = -1.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 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----------------------------------------------------------------------------------------------- 0.650E+02 0.109E+02 -.484E+02 -.213E-13 -.860E-12 0.558E-11 -.649E+02 -.110E+02 0.481E+02 -.834E-01 0.542E-01 0.235E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20443 8.32942 3.76673 -0.033037 0.007427 0.004592 5.26339 7.91524 6.33256 0.008402 0.014106 -0.010608 5.77232 13.10080 5.95186 0.004686 0.011438 0.012688 5.66429 2.82098 6.38791 0.011492 0.028291 0.047292 0.16671 -0.07721 6.20956 -0.047084 -0.017002 -0.057280 3.79056 0.05709 3.60886 -0.002497 0.044492 -0.026972 2.73941 4.96112 4.07860 0.008866 0.014997 -0.029437 2.88259 11.13766 4.58290 0.008119 0.012140 -0.001806 9.06365 12.20202 4.74294 0.036794 -0.029395 0.014916 8.85092 3.96172 5.02847 -0.053662 0.017647 -0.009993 2.11126 13.01081 1.26400 0.004161 0.029911 -0.002721 1.66379 2.87067 8.49523 0.166541 0.001859 0.011325 1.53648 7.44472 1.37164 0.224054 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0.030098 -0.098196 0.085579 3.97187 7.19932 2.86164 0.068741 -0.124597 -0.075864 7.53932 1.76589 0.78180 -0.001593 0.029551 0.021648 7.61567 0.31886 0.27739 0.045639 0.026337 -0.040095 5.09500 -0.82105 9.24174 0.095977 0.032417 0.004924 3.92960 -1.50692 10.01827 -0.135287 -0.032534 -0.002590 1.43593 2.59055 4.98463 0.017046 0.023231 -0.033853 1.74040 13.69192 4.88631 0.001117 0.011309 -0.021094 0.66324 2.10978 3.71291 0.000021 0.011868 -0.023903 0.83868 14.30954 3.75891 0.011291 -0.000323 0.008551 6.07897 7.58706 0.49597 0.049313 -0.039582 0.014989 5.32362 9.71801 1.30325 0.062334 -0.213251 0.014064 7.43932 6.84376 0.30940 -0.076598 0.011200 0.034868 6.60066 9.66151 0.46762 -0.109377 -0.035921 -0.060983 0.55206 1.12846 0.21063 -0.041470 0.046883 0.006589 0.15544 14.53359 0.92398 0.022009 -0.067526 -0.059013 2.12881 1.25335 0.39158 0.068767 0.062027 0.079797 1.30036 15.34949 0.22724 -0.017461 0.023781 -0.019013 7.42641 1.83380 4.28292 0.019438 -0.038233 0.004806 7.59174 14.30514 3.89835 -0.000785 0.081911 0.048272 7.01994 2.84675 3.14265 0.012142 0.007645 0.003125 7.13945 13.14452 2.91208 0.010151 -0.013906 -0.016296 6.10494 0.11429 7.58333 0.013978 -0.031758 -0.051618 4.60392 -0.17626 7.25133 0.045788 -0.042485 0.043371 ----------------------------------------------------------------------------------- total drift: 0.003178 -0.109254 -0.066018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7840085203 eV energy without entropy= -679.7840085203 energy(sigma->0) = -679.78400852 d Force = 0.2808145E-01[ 0.184E-01, 0.378E-01] d Energy = 0.2860544E-01-0.524E-03 d Force = 0.2206440E+01[ 0.229E+01, 0.212E+01] d Ewald = 0.2206521E+01-0.813E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028605 1 .order -0.028081 -0.037767 -0.018396 (g-gl).g = 0.102E+00 g.g = 0.101E+00 gl.gl = 0.187E+00 g(Force) = 0.101E+00 g(Stress)= 0.000E+00 ortho =-0.290E-02 gamma = 0.54446 trial = 0.37983 opt step = 0.66110 (harmonic = 0.74056) maximal distance =0.03889329 next E = -679.791033 (d E = -0.03563) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1477755E-02 (-0.4362850E+00) number of electron 560.0000045 magnetization augmentation part 34.7928780 magnetization free energy = -0.670298749893E+03 energy without entropy= -0.670298749893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9293549E-02 (-0.1057388E-01) number of electron 560.0000045 magnetization augmentation part 34.7946192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.670308043441E+03 energy without entropy= -0.670308043441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4761802E-03 (-0.2855989E-03) number of electron 560.0000045 magnetization augmentation part 34.7928661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 1.0642 1.7752 free energy = -0.670307567261E+03 energy without entropy= -0.670307567261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4129746E-04 (-0.1979224E-03) number of electron 560.0000045 magnetization augmentation part 34.7921306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.1310 0.9731 0.9731 free energy = -0.670307525964E+03 energy without entropy= -0.670307525964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7642142E-05 (-0.3851543E-04) number of electron 560.0000045 magnetization augmentation part 34.7921306 magnetization free energy = -0.670307518322E+03 energy without entropy= -0.670307518322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9236 2 -38.8504 3 -38.4325 4 -38.6231 5 -38.3591 6 -38.5222 7 -38.6775 8 -38.5483 9 -42.7289 10 -42.6041 11 -43.2855 12 -43.2410 13 -43.9812 14 -43.2834 15 -43.5561 16 -43.2054 17 -98.2435 18 -98.1370 19 -98.1453 20 -98.3547 21 -99.0068 22 -98.4529 23 -97.9889 24 -97.9301 25 -97.3624 26 -96.8184 27 -96.7576 28 -97.2443 29 -96.6441 30 -96.4797 31 -97.6538 32 -96.6827 33 -78.0083 34 -77.7004 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Hartree111817.41353111171.03699************ 340.86957 -63.79730 360.08849 E(xc) -2506.17989 -2506.44488 -2507.29544 0.42888 0.74607 1.61266 Local ************************208744.39128 -876.65409 136.37183 -892.44673 n-local -668.12827 -678.56915 -681.61637 4.77537 -1.38898 1.68515 augment 155.00338 156.53228 164.62699 -1.67004 -2.07950 -1.84869 Kinetic 10177.46444 10215.55387 10306.70685 -30.10570 -36.51424 -41.53973 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86264 -10.45834 -8.13522 0.22878 0.13658 0.50982 ------------------------------------------------------------------------------------- Total -4.89237 -2.65157 -1.39251 -2.46131 -0.49480 -0.61515 in kB -2.21066 -1.19813 -0.62922 -1.11216 -0.22358 -0.27796 external pressure = -1.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 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-.171E+02 -.492E+02 -.200E+02 0.116E+02 0.495E+01 0.262E+01 0.555E+01 -.765E-03 -.332E-03 0.111E-02 ----------------------------------------------------------------------------------------------- 0.643E+02 0.117E+02 -.476E+02 0.249E-12 -.178E-13 -.586E-13 -.643E+02 -.119E+02 0.472E+02 -.718E-01 0.462E-01 0.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20322 8.33072 3.76743 -0.028459 -0.000884 0.001016 5.26188 7.91518 6.33407 0.015752 0.017618 -0.011676 5.77096 13.10101 5.95099 0.010520 0.013119 0.014489 5.66543 2.82057 6.38974 0.012763 0.023889 0.049435 0.16610 -0.07673 6.20776 -0.046758 -0.015592 -0.058019 3.79134 0.05728 3.60836 -0.002352 0.047816 -0.032182 2.73909 4.95681 4.08341 0.007531 0.017234 -0.036517 2.88101 11.13800 4.58624 0.003470 0.012422 -0.003648 9.06422 12.20187 4.74212 0.024876 -0.020531 0.010484 8.84988 3.96133 5.02932 -0.051159 0.022040 -0.011122 2.10883 13.01146 1.26454 0.032552 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-0.025703 0.019002 -0.012080 7.42591 1.83274 4.28312 0.019815 -0.056073 0.012766 7.59243 14.30305 3.89738 -0.036826 0.205603 0.075620 7.02089 2.84617 3.14382 0.001816 0.010248 -0.018738 7.13920 13.14363 2.91173 -0.029413 -0.012850 -0.051106 6.10417 0.11518 7.58461 0.107940 -0.031705 -0.087005 4.60528 -0.17766 7.24910 0.081568 -0.018498 0.092094 ----------------------------------------------------------------------------------- total drift: -0.071110 -0.145555 -0.087422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7918317994 eV energy without entropy= -679.7918317994 energy(sigma->0) = -679.79183180 d Force = 0.7947649E-02[ 0.227E-02, 0.136E-01] d Energy = 0.7823279E-02 0.124E-03 d Force = 0.1746140E+01[ 0.179E+01, 0.170E+01] d Ewald = 0.1746195E+01-0.548E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1493040E-01 (-0.8920972E+00) number of electron 560.0000050 magnetization augmentation part 34.7964224 magnetization free energy = -0.670322456368E+03 energy without entropy= -0.670322456368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1834743E-01 (-0.2073165E-01) number of electron 560.0000050 magnetization augmentation part 34.7953281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.670340803801E+03 energy without entropy= -0.670340803801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9555359E-03 (-0.5637276E-03) number of electron 560.0000050 magnetization augmentation part 34.7943320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 1.0485 1.8590 free energy = -0.670339848265E+03 energy without entropy= -0.670339848265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1693976E-03 (-0.4200710E-03) number of electron 560.0000050 magnetization augmentation part 34.7943424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.1627 0.9336 0.9336 free energy = -0.670339678867E+03 energy without entropy= -0.670339678867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2739781E-04 (-0.8093731E-04) number of electron 560.0000050 magnetization augmentation part 34.7943424 magnetization free energy = -0.670339651469E+03 energy without entropy= -0.670339651469E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9275 2 -38.8561 3 -38.4306 4 -38.6226 5 -38.3533 6 -38.5233 7 -38.6721 8 -38.5414 9 -42.7206 10 -42.5975 11 -43.2828 12 -43.2376 13 -43.9669 14 -43.2767 15 -43.5523 16 -43.2235 17 -98.2448 18 -98.1146 19 -98.1578 20 -98.3671 21 -98.9772 22 -98.4596 23 -97.9943 24 -97.9143 25 -97.3578 26 -96.8169 27 -96.7571 28 -97.2459 29 -96.6505 30 -96.4803 31 -97.6693 32 -96.6974 33 -78.0186 34 -77.6963 35 -77.7542 36 -77.9021 37 -78.1144 38 -77.5448 39 -77.5748 40 -77.7098 41 -77.5091 42 -78.1801 43 -77.9325 44 -78.2948 45 -77.9079 46 -77.8637 47 -77.5603 48 -77.7843 49 -79.4090 50 -80.4585 51 -78.6467 52 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----------------------------------------------------------------------------------------------- 0.635E+02 0.127E+02 -.465E+02 0.711E-14 0.100E-11 0.675E-12 -.634E+02 -.128E+02 0.462E+02 -.780E-01 0.182E-01 0.212E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20117 8.33238 3.76835 -0.027386 -0.002014 -0.001528 5.26019 7.91541 6.33581 0.016091 0.016040 -0.011492 5.76937 13.10152 5.95010 0.008532 0.013833 0.006283 5.66712 2.82045 6.39293 0.005067 0.024269 0.049695 0.16452 -0.07637 6.20446 -0.045867 -0.015414 -0.052117 3.79231 0.05833 3.60718 0.000251 0.043493 -0.029777 2.73880 4.95154 4.08899 0.006831 0.018379 -0.043996 2.87904 11.13865 4.59049 0.003159 0.018827 -0.013097 9.06538 12.20133 4.74125 0.010235 -0.006785 0.015245 8.84767 3.96119 5.03024 -0.039196 0.026415 -0.004877 2.10625 13.01308 1.26523 0.056269 0.050256 0.009255 1.67255 2.87209 8.49424 0.062981 -0.011661 0.007617 1.55419 7.45877 1.37917 0.116473 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3.96906 7.16872 2.85609 0.058800 -0.141837 -0.091864 7.54479 1.77489 0.78314 -0.001668 0.013054 0.015121 7.61999 0.33035 0.26695 0.025020 0.009901 -0.036327 5.10010 -0.81880 9.24302 0.048816 0.093117 -0.031090 3.92896 -1.50334 10.02081 -0.131647 0.002047 -0.024272 1.43498 2.59013 4.98256 0.014152 0.021368 -0.017175 1.73980 13.69261 4.88162 -0.036850 -0.015185 -0.059879 0.66588 2.10698 3.71126 -0.019596 0.008674 -0.027691 0.83641 14.31407 3.75789 0.013808 -0.052385 0.016462 6.09141 7.58980 0.50819 0.012749 0.000176 -0.003917 5.33690 9.69648 1.32634 0.072076 -0.182370 0.027537 7.44713 6.84450 0.30941 -0.032704 0.007129 0.037975 6.59597 9.66525 0.45655 -0.103574 -0.011322 -0.040891 0.55066 1.13945 0.20995 -0.043053 0.029014 0.005683 0.15351 14.52837 0.91429 -0.094783 -0.021278 0.000621 2.12846 1.25290 0.39796 0.010504 0.029883 0.028933 1.29866 15.35762 0.22602 -0.043191 0.029020 -0.002944 7.42561 1.83043 4.28361 0.027299 -0.009686 0.007121 7.59269 14.30384 3.89740 -0.009145 0.056078 0.027457 7.02216 2.84560 3.14502 0.008515 0.015430 -0.008906 7.13838 13.14226 2.91041 -0.039390 -0.015036 -0.059323 6.10499 0.11580 7.58479 0.003084 -0.019289 -0.038281 4.60841 -0.17977 7.24778 0.020764 -0.040880 0.042721 ----------------------------------------------------------------------------------- total drift: -0.011888 -0.115633 -0.072432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8234854051 eV energy without entropy= -679.8234854051 energy(sigma->0) = -679.82348541 d Force = 0.3205591E-01[ 0.215E-01, 0.427E-01] d Energy = 0.3165361E-01 0.402E-03 d Force = 0.8931266E+01[ 0.903E+01, 0.883E+01] d Ewald = 0.8931014E+01 0.252E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031654 1 .order -0.032056 -0.042660 -0.021451 (g-gl).g = 0.104E+00 g.g = 0.113E+00 gl.gl = 0.101E+00 g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho = 0.808E-02 gamma = 1.03453 trial = 0.35073 opt step = 0.83796 (harmonic = 0.70547) maximal distance =0.05147291 next E = -679.837307 (d E = -0.04547) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2319754E-01 (-0.1722548E+01) number of electron 560.0000044 magnetization augmentation part 34.7989558 magnetization free energy = -0.670316481323E+03 energy without entropy= -0.670316481323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3564097E-01 (-0.4017159E-01) number of electron 560.0000044 magnetization augmentation part 34.7979766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 0.9384 free energy = -0.670352122295E+03 energy without entropy= -0.670352122295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1869336E-02 (-0.1077783E-02) number of electron 560.0000044 magnetization augmentation part 34.7960365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 1.0445 1.8787 free energy = -0.670350252959E+03 energy without entropy= -0.670350252959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3433078E-03 (-0.8278513E-03) number of electron 560.0000044 magnetization augmentation part 34.7956919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.1794 0.9325 0.9325 free energy = -0.670349909651E+03 energy without entropy= -0.670349909651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7118896E-04 (-0.1602310E-03) number of electron 560.0000044 magnetization augmentation part 34.7952715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.4957 1.0112 1.0112 0.8362 free energy = -0.670349838462E+03 energy without entropy= -0.670349838462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4306774E-04 (-0.5026100E-04) number of electron 560.0000044 magnetization augmentation part 34.7952715 magnetization free energy = -0.670349881530E+03 energy without entropy= -0.670349881530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9328 2 -38.8644 3 -38.4270 4 -38.6205 5 -38.3431 6 -38.5259 7 -38.6624 8 -38.5291 9 -42.7074 10 -42.5858 11 -43.2783 12 -43.2303 13 -43.9465 14 -43.2647 15 -43.5487 16 -43.2513 17 -98.2472 18 -98.0857 19 -98.1733 20 -98.3801 21 -98.9365 22 -98.4660 23 -98.0034 24 -97.8970 25 -97.3500 26 -96.8137 27 -96.7541 28 -97.2464 29 -96.6585 30 -96.4816 31 -97.6903 32 -96.7184 33 -78.0353 34 -77.6904 35 -77.7656 36 -77.8238 37 -78.1497 38 -77.5565 39 -77.5685 40 -77.6937 41 -77.5531 42 -78.1966 43 -77.9110 44 -78.3451 45 -77.8762 46 -77.8445 47 -77.5724 48 -77.7632 49 -79.4160 50 -80.4523 51 -78.6536 52 -78.4775 53 -78.5852 54 -79.1025 55 -78.6820 56 -77.9143 57 -78.6663 58 -78.9748 59 -79.5091 60 -77.7080 61 -77.6025 62 -78.6341 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19833 8.33469 3.76962 -0.020672 -0.009388 -0.009570 5.25785 7.91572 6.33824 0.018695 0.010073 -0.014867 5.76717 13.10221 5.94887 0.011292 0.013869 -0.001469 5.66947 2.82028 6.39737 0.000616 0.028869 0.045591 0.16233 -0.07587 6.19988 -0.042172 -0.013435 -0.046174 3.79365 0.05979 3.60554 0.002734 0.039283 -0.027522 2.73840 4.94422 4.09674 0.001104 0.020661 -0.049152 2.87630 11.13955 4.59639 -0.002722 0.025269 -0.022046 9.06699 12.20059 4.74004 -0.009227 0.010943 0.021191 8.84460 3.96101 5.03151 -0.017245 0.035326 0.003934 2.10267 13.01534 1.26619 0.091425 0.044792 0.027730 1.68095 2.87319 8.49359 -0.056856 -0.022829 0.006128 1.56999 7.46968 1.38698 0.009094 -0.189476 0.066088 2.27464 8.14897 8.02675 -0.015818 0.064497 0.030663 6.25743 4.98013 1.46154 0.048496 0.067067 -0.040756 5.83278 12.84532 9.51208 0.091045 -0.044166 0.037048 8.60491 13.31967 7.92801 0.179472 0.104840 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-0.071959 -0.023207 ----------------------------------------------------------------------------------- total drift: -0.051985 -0.021506 -0.011874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8329344525 eV energy without entropy= -679.8329344525 energy(sigma->0) = -679.83293445 d Force = 0.9401512E-02[-0.110E-01, 0.298E-01] d Energy = 0.9449047E-02-0.475E-04 d Force = 0.1273839E+02[ 0.129E+02, 0.125E+02] d Ewald = 0.1273784E+02 0.541E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1136724E-02 (-0.1246911E+00) number of electron 560.0000048 magnetization augmentation part 34.7946464 magnetization free energy = -0.670348701738E+03 energy without entropy= -0.670348701738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2558128E-02 (-0.2870740E-02) number of electron 560.0000048 magnetization augmentation part 34.7955462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.670351259866E+03 energy without entropy= -0.670351259866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1249758E-03 (-0.7365830E-04) number of electron 560.0000048 magnetization augmentation part 34.7952525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 1.0465 1.8618 free energy = -0.670351134891E+03 energy without entropy= -0.670351134891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2906726E-04 (-0.5933746E-04) number of electron 560.0000048 magnetization augmentation part 34.7952525 magnetization free energy = -0.670351163958E+03 energy without entropy= -0.670351163958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9304 2 -38.8640 3 -38.4279 4 -38.6197 5 -38.3428 6 -38.5257 7 -38.6638 8 -38.5297 9 -42.7090 10 -42.5847 11 -43.2772 12 -43.2304 13 -43.9473 14 -43.2672 15 -43.5476 16 -43.2480 17 -98.2462 18 -98.0938 19 -98.1677 20 -98.3741 21 -98.9451 22 -98.4574 23 -98.0019 24 -97.9027 25 -97.3510 26 -96.8137 27 -96.7539 28 -97.2448 29 -96.6553 30 -96.4805 31 -97.6830 32 -96.7114 33 -78.0338 34 -77.6920 35 -77.7592 36 -77.8399 37 -78.1430 38 -77.5504 39 -77.5693 40 -77.6967 41 -77.5418 42 -78.1925 43 -77.9201 44 -78.3317 45 -77.8870 46 -77.8469 47 -77.5678 48 -77.7670 49 -79.4121 50 -80.4494 51 -78.6515 52 -78.4739 53 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0.00000 295 2.9250 0.00000 296 2.9458 0.00000 297 3.0800 0.00000 298 3.1145 0.00000 299 3.1744 0.00000 300 3.2351 0.00000 301 3.2629 0.00000 302 3.2990 0.00000 303 3.3401 0.00000 304 3.3681 0.00000 305 3.4103 0.00000 306 3.4321 0.00000 307 3.4715 0.00000 308 3.5377 0.00000 309 3.5605 0.00000 310 3.5800 0.00000 311 3.6267 0.00000 312 3.6450 0.00000 313 3.6681 0.00000 314 3.6911 0.00000 315 3.7231 0.00000 316 3.7885 0.00000 317 3.8131 0.00000 318 3.8408 0.00000 319 3.8891 0.00000 320 3.9443 0.00000 321 3.9628 0.00000 322 3.9988 0.00000 323 4.0317 0.00000 324 4.0645 0.00000 325 4.1008 0.00000 326 4.1204 0.00000 327 4.1534 0.00000 328 4.2042 0.00000 329 4.2078 0.00000 330 4.2350 0.00000 331 4.2870 0.00000 332 4.2929 0.00000 333 4.3061 0.00000 334 4.3344 0.00000 335 4.3565 0.00000 336 4.3620 0.00000 337 4.3936 0.00000 338 4.4227 0.00000 339 4.4452 0.00000 340 4.4706 0.00000 341 4.4949 0.00000 342 4.5324 0.00000 343 4.5505 0.00000 344 4.5648 0.00000 345 4.5970 0.00000 346 4.6079 0.00000 347 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0.122E-11 0.213E-12 -.975E-12 -.626E+02 -.137E+02 0.452E+02 0.551E-01 -.284E-01 -.792E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19910 8.33407 3.76928 -0.021897 -0.008695 -0.007636 5.25848 7.91563 6.33758 0.018983 0.011870 -0.015002 5.76776 13.10202 5.94921 0.011303 0.013783 -0.001621 5.66883 2.82033 6.39618 0.004378 0.028011 0.047761 0.16292 -0.07600 6.20111 -0.044407 -0.011737 -0.049754 3.79329 0.05940 3.60598 0.001576 0.039993 -0.029594 2.73851 4.94619 4.09465 0.001482 0.017482 -0.048076 2.87704 11.13931 4.59480 -0.000568 0.023419 -0.020349 9.06655 12.20079 4.74037 -0.003116 0.006201 0.019065 8.84543 3.96106 5.03116 -0.022064 0.033228 0.002093 2.10363 13.01473 1.26593 0.083024 0.043957 0.025143 1.67869 2.87290 8.49377 -0.025589 -0.021645 0.001861 1.56573 7.46674 1.38487 0.040282 -0.163834 0.086514 2.27513 8.15017 8.02495 -0.020242 0.047159 0.040501 6.25713 4.97991 1.46119 0.038188 0.058399 -0.036762 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0.11642 7.58497 -0.100866 -0.005966 0.009458 4.61159 -0.18191 7.24644 -0.038347 -0.063355 -0.005719 ----------------------------------------------------------------------------------- total drift: -0.076833 -0.019992 0.018352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8344384075 eV energy without entropy= -679.8344384075 energy(sigma->0) = -679.83443841 d Force = 0.1114883E-02[-0.734E-03, 0.296E-02] d Energy = 0.1503955E-02-0.389E-03 d Force =-0.3471739E+01[-0.346E+01,-0.349E+01] d Ewald =-0.3471730E+01-0.941E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1028833E-01 (-0.8805001E+00) number of electron 560.0000037 magnetization augmentation part 34.7972032 magnetization free energy = -0.670361423217E+03 energy without entropy= -0.670361423217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1799490E-01 (-0.1969674E-01) number of electron 560.0000037 magnetization augmentation part 34.7947346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.670379418115E+03 energy without entropy= -0.670379418115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9402400E-03 (-0.4632197E-03) number of electron 560.0000037 magnetization augmentation part 34.7954016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0457 1.8189 free energy = -0.670378477875E+03 energy without entropy= -0.670378477875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2010999E-03 (-0.3465027E-03) number of electron 560.0000037 magnetization augmentation part 34.7963783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 2.0987 0.9486 0.9486 free energy = -0.670378276775E+03 energy without entropy= -0.670378276775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1139486E-04 (-0.6616622E-04) number of electron 560.0000037 magnetization augmentation part 34.7963783 magnetization free energy = -0.670378265380E+03 energy without entropy= -0.670378265380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9388 2 -38.8726 3 -38.4278 4 -38.6162 5 -38.3442 6 -38.5300 7 -38.6667 8 -38.5348 9 -42.7166 10 -42.5803 11 -43.2828 12 -43.2304 13 -43.9489 14 -43.2743 15 -43.5481 16 -43.2374 17 -98.2516 18 -98.0808 19 -98.1654 20 -98.3806 21 -98.9309 22 -98.4445 23 -98.0120 24 -97.8926 25 -97.3526 26 -96.8232 27 -96.7587 28 -97.2467 29 -96.6565 30 -96.4841 31 -97.6936 32 -96.7331 33 -77.9996 34 -77.7083 35 -77.7738 36 -77.8529 37 -78.1265 38 -77.5037 39 -77.5841 40 -77.6899 41 -77.5374 42 -78.1975 43 -77.9353 44 -78.3247 45 -77.8948 46 -77.8490 47 -77.5762 48 -77.7730 49 -79.4114 50 -80.4488 51 -78.6666 52 -78.4774 53 -78.5896 54 -79.0915 55 -78.6740 56 -77.9316 57 -78.6773 58 -78.9738 59 -79.5245 60 -77.7167 61 -77.6141 62 -78.6335 63 -77.6341 64 -78.4091 65 -78.1468 66 -78.5709 67 -78.1795 68 -77.4897 69 -77.5896 70 -77.9463 71 -77.4875 72 -78.5265 73 -78.0598 74 -77.5015 75 -77.4335 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0.000982 7.32176 5.58432 8.40892 -0.028412 0.088794 -0.039050 0.60706 11.10124 6.12755 -0.001540 -0.004421 0.004981 0.63187 5.19227 6.03832 0.002917 0.036080 -0.043825 3.10107 7.59681 2.69295 0.196737 -0.037324 0.065176 4.26259 4.37210 1.40433 0.061091 -0.006967 -0.039739 3.63398 11.82928 1.90064 -0.016618 0.027613 0.000387 8.32039 4.73059 1.32757 0.034361 -0.032731 0.029703 8.54677 9.98978 1.41148 0.121387 0.069921 0.068540 1.13170 5.27132 1.71030 0.121966 -0.011851 -0.035609 0.71401 11.65685 1.18119 -0.116464 -0.070317 0.069823 9.15589 7.00660 1.60463 -0.094950 0.245912 -0.023137 1.28135 9.36709 1.76408 -0.023631 0.168100 -0.005248 3.94593 1.92090 1.11045 0.027330 -0.059716 -0.069756 3.77285 14.16627 1.57361 -0.027257 0.035766 -0.076298 6.12988 2.94871 1.72699 -0.018699 0.019988 -0.074690 5.88910 12.86918 1.75028 0.103041 -0.018913 -0.082888 9.07675 5.47240 3.51530 0.013264 0.025798 -0.022304 0.16648 10.76115 3.38652 0.022330 -0.048330 -0.175635 4.28550 2.83718 3.33974 0.005219 0.021643 0.026851 4.48692 13.25054 3.70895 0.021619 -0.015224 -0.004162 8.14761 1.15989 0.32363 0.030789 0.057189 0.000674 4.91236 -1.51314 9.95941 -0.079211 -0.040999 0.028059 0.83983 2.92219 4.25108 -0.012611 -0.001516 0.018792 1.09654 13.42362 4.15318 0.035447 0.005283 0.031127 6.48830 6.68265 0.31831 -0.052723 -0.090721 0.046977 5.69781 9.26534 0.51998 -0.044275 -0.203468 -0.067039 1.41672 0.79143 -0.09185 0.045655 0.165859 0.043678 0.98726 14.39526 0.42495 0.045680 -0.032718 -0.006537 7.52935 2.77524 4.00545 -0.057493 -0.047171 0.006801 7.80930 13.38103 3.60732 0.023686 0.114088 0.038481 5.19948 0.17094 7.95451 0.110012 0.018947 -0.013597 -0.24413 7.99269 8.28049 -0.075257 -0.046879 -0.028908 0.28786 6.80523 9.19162 0.009436 -0.068810 0.025971 3.72317 7.97143 -0.14432 0.023120 0.049907 -0.002456 3.12813 6.62856 -0.72141 0.075876 -0.095971 0.018897 6.72583 10.66365 4.66190 0.022428 -0.011169 0.037947 6.69077 5.50487 5.25600 0.037662 0.050349 0.078793 7.62753 10.33512 5.94061 0.003768 -0.041124 -0.023916 7.31925 5.42930 6.81321 -0.027061 -0.049140 0.065340 2.60197 15.12392 8.36902 0.012893 -0.009165 0.000273 2.42498 0.79224 9.70647 -0.042438 -0.120862 0.026816 1.36802 14.94723 9.25551 -0.007153 0.003554 0.076717 2.45413 1.87978 10.88852 0.043111 0.037252 -0.035811 7.79824 11.30353 9.66300 -0.024751 0.006657 -0.054428 8.01577 4.94074 8.69519 0.002939 0.005488 -0.103520 6.42989 10.47421 9.73952 0.086294 0.063967 0.003471 6.45669 5.20600 8.70302 -0.039385 0.040916 0.045279 0.62023 10.12227 6.05759 -0.026627 0.010409 0.010521 0.40041 6.14216 6.06648 0.048455 -0.028312 -0.053101 0.29569 11.31000 7.05437 -0.003269 0.001211 -0.000278 1.17638 5.02051 6.84772 -0.011791 -0.026289 0.071556 3.30576 8.51391 2.97970 0.001028 -0.033588 0.082928 3.96760 7.13139 2.84748 -0.027409 -0.092749 -0.110739 7.55077 1.78509 0.78501 -0.012600 0.002734 0.014029 7.62547 0.34324 0.25451 0.013548 0.012905 -0.029106 5.10708 -0.81378 9.24355 -0.026297 0.038208 0.044116 3.92444 -1.49939 10.02295 0.099723 0.030049 -0.061845 1.43434 2.59026 4.97980 0.008360 0.014386 0.000502 1.73813 13.69295 4.87482 -0.024998 -0.015583 -0.045283 0.66824 2.10416 3.70870 -0.038443 0.004978 -0.025044 0.83432 14.31753 3.75724 -0.011155 -0.013387 -0.016454 6.10542 7.59277 0.52144 -0.038582 0.078193 -0.017667 5.35353 9.66779 1.35218 0.049046 -0.094083 0.134950 7.45474 6.84550 0.31046 0.071634 0.016601 0.035971 6.58788 9.66896 0.44332 -0.016162 0.052120 -0.016318 0.54792 1.15229 0.20937 0.073939 -0.043134 -0.043108 0.14885 14.52202 0.90366 -0.071922 0.001147 -0.018112 2.12852 1.25335 0.40583 -0.086507 -0.033668 -0.057202 1.29562 15.36726 0.22459 -0.057100 0.042946 0.010276 7.42551 1.82643 4.28456 0.035602 0.032723 0.007677 7.59346 14.30415 3.89717 0.025640 -0.130147 -0.035230 7.02485 2.84476 3.14737 0.027849 0.020257 0.019158 7.13615 13.13937 2.90696 -0.002570 0.001018 -0.017619 6.10525 0.11691 7.58525 -0.053598 -0.000029 0.002316 4.61398 -0.18471 7.24515 -0.036364 -0.050465 0.017374 ----------------------------------------------------------------------------------- total drift: -0.100237 -0.100678 -0.029013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8603602727 eV energy without entropy= -679.8603602727 energy(sigma->0) = -679.86036027 d Force = 0.2648879E-01[ 0.181E-01, 0.349E-01] d Energy = 0.2592187E-01 0.567E-03 d Force = 0.1021798E+02[ 0.103E+02, 0.101E+02] d Ewald = 0.1021795E+02 0.303E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025922 1 .order -0.026489 -0.034899 -0.018079 (g-gl).g = 0.133E+00 g.g = 0.120E+00 gl.gl = 0.113E+00 g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.559E-02 gamma = 1.17780 trial = 0.27579 opt step = 0.57223 (harmonic = 0.57223) maximal distance =0.04118928 next E = -679.870643 (d E = -0.03620) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7712936E-02 (-0.1018199E+01) number of electron 560.0000017 magnetization augmentation part 34.7972698 magnetization free energy = -0.670370563839E+03 energy without entropy= -0.670370563839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2109149E-01 (-0.2307239E-01) number of electron 560.0000017 magnetization augmentation part 34.7947345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 0.9523 free energy = -0.670391655326E+03 energy without entropy= -0.670391655326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1050233E-02 (-0.5377510E-03) number of electron 560.0000017 magnetization augmentation part 34.7953826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0371 1.8495 free energy = -0.670390605093E+03 energy without entropy= -0.670390605093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1670901E-03 (-0.4337700E-03) number of electron 560.0000017 magnetization augmentation part 34.7964165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.0910 0.9483 0.9483 free energy = -0.670390438002E+03 energy without entropy= -0.670390438002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1835579E-04 (-0.8382870E-04) number of electron 560.0000017 magnetization augmentation part 34.7964165 magnetization free energy = -0.670390419647E+03 energy without entropy= -0.670390419647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9503 2 -38.8852 3 -38.4281 4 -38.6118 5 -38.3453 6 -38.5361 7 -38.6717 8 -38.5409 9 -42.7261 10 -42.5743 11 -43.2883 12 -43.2299 13 -43.9515 14 -43.2831 15 -43.5489 16 -43.2247 17 -98.2573 18 -98.0681 19 -98.1621 20 -98.3878 21 -98.9168 22 -98.4303 23 -98.0232 24 -97.8842 25 -97.3556 26 -96.8348 27 -96.7632 28 -97.2487 29 -96.6579 30 -96.4889 31 -97.7069 32 -96.7584 33 -77.9660 34 -77.7287 35 -77.7842 36 -77.8623 37 -78.1131 38 -77.4517 39 -77.5991 40 -77.6842 41 -77.5320 42 -78.2051 43 -77.9572 44 -78.3203 45 -77.9078 46 -77.8499 47 -77.5815 48 -77.7789 49 -79.4114 50 -80.4448 51 -78.6844 52 -78.4816 53 -78.5992 54 -79.0814 55 -78.6620 56 -77.9427 57 -78.6886 58 -78.9725 59 -79.5442 60 -77.7295 61 -77.6213 62 -78.6237 63 -77.6189 64 -78.3939 65 -78.1293 66 -78.5691 67 -78.1812 68 -77.4910 69 -77.5820 70 -77.9579 71 -77.4692 72 -78.4984 73 -78.0538 74 -77.5142 75 -77.4318 76 -77.7703 77 -78.7878 78 -78.5480 79 -78.8491 80 -79.2638 81 -78.5990 82 -77.9132 83 -78.4690 84 -78.3382 85 -78.4793 86 -78.6201 87 -42.0538 88 -43.2969 89 -43.9565 90 -44.2007 91 -41.9438 92 -42.3506 93 -42.0401 94 -41.2720 95 -41.8797 96 -41.6930 97 -41.7906 98 -43.2670 99 -41.9994 100 -41.4901 101 -41.6933 102 -41.3974 103 -42.3971 104 -42.7446 105 -41.7683 106 -42.3371 107 -43.0076 108 -42.7695 109 -41.4783 110 -41.9075 111 -41.5602 112 -42.2519 113 -41.9883 114 -42.1427 115 -41.7817 116 -41.8447 117 -42.1838 118 -41.9678 119 -42.9856 120 -42.2796 121 -41.3189 122 -42.4784 123 -41.4708 124 -40.7663 125 -41.7188 126 -41.9261 127 -41.5851 128 -41.4979 129 -42.3329 130 -42.1243 E-fermi : -3.5377 XC(G=0): -4.1881 alpha+bet : -3.3226 Fermi energy: -3.5377299921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6848 2.00000 2 -31.6153 2.00000 3 -31.4046 2.00000 4 -31.3327 2.00000 5 -31.2837 2.00000 6 -31.2516 2.00000 7 -31.1761 2.00000 8 -31.0863 2.00000 9 -27.3444 2.00000 10 -26.7470 2.00000 11 -26.7320 2.00000 12 -26.6067 2.00000 13 -26.5789 2.00000 14 -26.5070 2.00000 15 -26.3471 2.00000 16 -26.3459 2.00000 17 -25.0363 2.00000 18 -24.1667 2.00000 19 -23.9545 2.00000 20 -23.9316 2.00000 21 -23.7707 2.00000 22 -23.6854 2.00000 23 -23.5589 2.00000 24 -23.4621 2.00000 25 -23.3877 2.00000 26 -23.3807 2.00000 27 -23.2762 2.00000 28 -23.2520 2.00000 29 -23.2351 2.00000 30 -23.1770 2.00000 31 -23.1651 2.00000 32 -23.1543 2.00000 33 -23.1315 2.00000 34 -23.1035 2.00000 35 -23.0179 2.00000 36 -22.9809 2.00000 37 -22.9627 2.00000 38 -22.8211 2.00000 39 -22.6795 2.00000 40 -22.6676 2.00000 41 -22.6247 2.00000 42 -22.5616 2.00000 43 -22.5277 2.00000 44 -22.5055 2.00000 45 -22.4851 2.00000 46 -22.4750 2.00000 47 -22.4486 2.00000 48 -22.4461 2.00000 49 -22.4235 2.00000 50 -22.4003 2.00000 51 -22.3955 2.00000 52 -22.3679 2.00000 53 -22.3485 2.00000 54 -22.3080 2.00000 55 -22.3010 2.00000 56 -22.2850 2.00000 57 -22.1823 2.00000 58 -22.1585 2.00000 59 -22.1187 2.00000 60 -22.0824 2.00000 61 -21.9156 2.00000 62 -21.8425 2.00000 63 -17.4120 2.00000 64 -16.9828 2.00000 65 -16.9482 2.00000 66 -16.5501 2.00000 67 -16.4575 2.00000 68 -16.3848 2.00000 69 -16.2568 2.00000 70 -16.1437 2.00000 71 -15.2281 2.00000 72 -15.2054 2.00000 73 -15.1784 2.00000 74 -15.1452 2.00000 75 -15.0959 2.00000 76 -15.0388 2.00000 77 -14.9993 2.00000 78 -14.9314 2.00000 79 -14.8914 2.00000 80 -14.8848 2.00000 81 -14.8546 2.00000 82 -14.8356 2.00000 83 -14.8235 2.00000 84 -14.8217 2.00000 85 -14.7745 2.00000 86 -14.7672 2.00000 87 -14.7576 2.00000 88 -14.7448 2.00000 89 -14.7114 2.00000 90 -14.6871 2.00000 91 -14.6719 2.00000 92 -14.6319 2.00000 93 -14.5880 2.00000 94 -14.5557 2.00000 95 -12.9850 2.00000 96 -12.9385 2.00000 97 -12.7508 2.00000 98 -12.7017 2.00000 99 -12.5643 2.00000 100 -12.3680 2.00000 101 -12.1757 2.00000 102 -12.0774 2.00000 103 -11.8470 2.00000 104 -11.7854 2.00000 105 -11.7622 2.00000 106 -11.7229 2.00000 107 -11.6186 2.00000 108 -11.5423 2.00000 109 -11.4219 2.00000 110 -11.3107 2.00000 111 -11.1979 2.00000 112 -11.1859 2.00000 113 -11.1195 2.00000 114 -11.0317 2.00000 115 -11.0002 2.00000 116 -10.8852 2.00000 117 -10.8786 2.00000 118 -10.8455 2.00000 119 -10.8324 2.00000 120 -10.8089 2.00000 121 -10.6944 2.00000 122 -10.6776 2.00000 123 -10.6701 2.00000 124 -10.4600 2.00000 125 -10.4302 2.00000 126 -10.4116 2.00000 127 -10.3679 2.00000 128 -10.3216 2.00000 129 -10.2764 2.00000 130 -10.1882 2.00000 131 -10.1377 2.00000 132 -9.9696 2.00000 133 -9.9177 2.00000 134 -9.8518 2.00000 135 -9.8121 2.00000 136 -9.7693 2.00000 137 -9.6843 2.00000 138 -9.6348 2.00000 139 -9.5614 2.00000 140 -9.5526 2.00000 141 -9.4545 2.00000 142 -9.4358 2.00000 143 -9.4085 2.00000 144 -9.3599 2.00000 145 -9.2807 2.00000 146 -9.2417 2.00000 147 -9.1914 2.00000 148 -9.1241 2.00000 149 -9.1098 2.00000 150 -9.0973 2.00000 151 -9.0740 2.00000 152 -9.0573 2.00000 153 -9.0325 2.00000 154 -8.9337 2.00000 155 -8.8227 2.00000 156 -8.7921 2.00000 157 -8.5838 2.00000 158 -8.5588 2.00000 159 -8.4258 2.00000 160 -8.3035 2.00000 161 -8.1558 2.00000 162 -8.0298 2.00000 163 -7.9606 2.00000 164 -7.9351 2.00000 165 -7.8431 2.00000 166 -7.6379 2.00000 167 -7.5644 2.00000 168 -7.4650 2.00000 169 -7.3764 2.00000 170 -7.3196 2.00000 171 -7.2731 2.00000 172 -7.1430 2.00000 173 -7.1132 2.00000 174 -7.0873 2.00000 175 -7.0749 2.00000 176 -7.0018 2.00000 177 -6.9414 2.00000 178 -6.9371 2.00000 179 -6.8973 2.00000 180 -6.8486 2.00000 181 -6.8168 2.00000 182 -6.7939 2.00000 183 -6.7347 2.00000 184 -6.6982 2.00000 185 -6.6729 2.00000 186 -6.6365 2.00000 187 -6.6051 2.00000 188 -6.5583 2.00000 189 -6.5417 2.00000 190 -6.5226 2.00000 191 -6.5052 2.00000 192 -6.4710 2.00000 193 -6.4577 2.00000 194 -6.4208 2.00000 195 -6.4057 2.00000 196 -6.3746 2.00000 197 -6.3710 2.00000 198 -6.3346 2.00000 199 -6.3085 2.00000 200 -6.2809 2.00000 201 -6.2542 2.00000 202 -6.2208 2.00000 203 -6.1896 2.00000 204 -6.1810 2.00000 205 -6.1136 2.00000 206 -6.0957 2.00000 207 -6.0897 2.00000 208 -6.0606 2.00000 209 -6.0479 2.00000 210 -5.9410 2.00000 211 -5.9187 2.00000 212 -5.8994 2.00000 213 -5.8971 2.00000 214 -5.8845 2.00000 215 -5.8444 2.00000 216 -5.8147 2.00000 217 -5.7900 2.00000 218 -5.7625 2.00000 219 -5.7361 2.00000 220 -5.7044 2.00000 221 -5.6618 2.00000 222 -5.6067 2.00000 223 -5.5868 2.00000 224 -5.5437 2.00000 225 -5.5160 2.00000 226 -5.4905 2.00000 227 -5.4831 2.00000 228 -5.4643 2.00000 229 -5.4507 2.00000 230 -5.4328 2.00000 231 -5.4026 2.00000 232 -5.3829 2.00000 233 -5.2683 2.00000 234 -5.2383 2.00000 235 -5.1900 2.00000 236 -5.1276 2.00000 237 -5.0392 2.00000 238 -5.0028 2.00000 239 -4.9503 2.00000 240 -4.9394 2.00000 241 -4.8945 2.00000 242 -4.8679 2.00000 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----------------------------------------------------------------------------------------------- 0.623E+02 0.161E+02 -.438E+02 0.256E-12 0.124E-12 0.267E-11 -.624E+02 -.162E+02 0.437E+02 -.480E-01 0.221E-01 -.169E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19456 8.33702 3.77083 -0.015438 -0.010078 -0.011115 5.25577 7.91640 6.34052 0.017253 0.014377 -0.008674 5.76503 13.10337 5.94746 0.003664 0.014402 0.001251 5.67220 2.82087 6.40363 0.003989 0.022394 0.043065 0.15866 -0.07563 6.19340 -0.040209 0.003980 -0.031347 3.79519 0.06252 3.60289 0.002005 0.032739 -0.031240 2.73800 4.93655 4.10405 -0.006976 0.022350 -0.045031 2.87323 11.14120 4.60240 0.001999 0.019218 -0.022874 9.06869 12.19993 4.73922 -0.023144 0.007415 -0.011656 8.84057 3.96172 5.03298 0.019577 0.047510 -0.019609 2.10097 13.01907 1.26795 0.022579 -0.007199 0.018799 1.68960 2.87382 8.49292 -0.078063 -0.026282 0.029962 1.58870 7.47731 1.39806 -0.116892 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-0.020979 -0.028694 4.30807 11.86559 8.82071 0.003224 -0.087260 -0.008102 4.73052 4.62601 8.71905 -0.047762 -0.046538 0.087585 8.98529 11.95871 8.37116 0.021987 -0.043374 0.023943 9.38960 3.77625 8.57562 0.074921 0.082601 0.037059 7.14474 13.56278 8.27972 0.044577 0.023192 -0.068637 7.37262 2.33475 8.60117 0.082559 -0.005696 0.006912 9.40498 14.38365 8.53025 0.080907 0.002538 0.015561 0.08049 1.44197 8.41699 0.136660 -0.123739 -0.015355 5.30032 9.61870 8.77811 -0.060794 0.051699 -0.086644 3.61916 6.77863 8.35626 0.034679 -0.130969 -0.010156 2.89874 9.92674 8.48700 0.063759 -0.039965 -0.096430 2.34742 4.73141 8.18316 0.017270 0.071667 -0.004358 8.68534 13.40682 6.42273 -0.039247 0.032459 0.104417 8.64832 2.59919 6.55779 0.000102 0.020526 -0.192182 4.44861 10.64145 6.72859 -0.036503 -0.106625 0.110830 4.03618 5.28573 6.47925 -0.017046 0.055401 0.169517 0.53974 7.66987 8.84144 -0.208473 -0.064731 0.035354 2.93185 7.39201 -0.16767 -0.167600 0.061415 -0.073578 7.44914 11.02895 5.24875 -0.016161 -0.004274 -0.015249 7.36886 5.11596 5.83924 0.034062 -0.078394 0.100533 2.29845 15.29979 9.30464 -0.109591 -0.172184 -0.261655 2.53028 1.78290 9.92558 0.050504 -0.003088 -0.076965 6.92452 11.25767 10.13460 0.018087 0.121210 -0.033739 7.31596 5.58311 8.41012 0.021953 0.052752 -0.040774 0.60345 11.10024 6.12818 0.010015 0.051108 -0.005123 0.63141 5.19141 6.04109 -0.043404 0.000164 -0.126591 3.10547 7.59083 2.69527 0.244124 -0.068981 0.084591 4.26612 4.37302 1.40177 0.051761 -0.034550 -0.037554 3.63222 11.83011 1.90332 -0.117615 -0.071204 -0.025039 8.32314 4.73270 1.33128 0.009298 -0.047435 -0.015957 8.54420 9.99515 1.41167 0.031507 -0.011210 0.056702 1.13492 5.27413 1.71641 0.148720 -0.021409 -0.083884 0.70330 11.66179 1.18156 -0.021982 0.036922 0.053439 9.15907 7.00764 1.60533 -0.081531 0.316637 -0.029216 1.27831 9.37378 1.75436 0.073654 0.087532 0.009754 3.95210 1.91847 1.10867 0.074878 0.019720 -0.007329 3.77341 14.16352 1.57458 -0.072416 0.101032 -0.123317 6.13496 2.95090 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3.71859 7.97503 -0.17284 -0.050389 -0.006777 0.011171 3.12482 6.61762 -0.72219 0.053802 -0.028438 0.073563 6.72511 10.66646 4.65941 0.029785 -0.012332 0.053543 6.68966 5.50577 5.25080 -0.037107 0.089215 0.019435 7.62502 10.33604 5.94045 -0.001430 -0.043788 -0.024097 7.31218 5.42795 6.81003 -0.012117 -0.071732 -0.004611 2.60191 15.12322 8.36930 0.006901 0.026213 0.107814 2.42575 0.79158 9.70289 -0.035978 -0.094325 0.041047 1.36820 14.94737 9.25471 0.099134 0.060327 0.113170 2.46717 1.87782 10.88576 0.037402 0.050398 0.055958 7.79800 11.30382 9.66049 -0.122225 -0.005891 -0.004420 8.01107 4.94119 8.69961 -0.020607 0.027715 -0.125670 6.42725 10.47599 9.74192 0.068177 0.012424 -0.021272 6.45291 5.20418 8.70736 -0.060320 0.034347 0.044747 0.61085 10.12248 6.05659 -0.023914 -0.036544 0.021137 0.40819 6.14228 6.06285 0.035148 0.021102 -0.055320 0.29267 11.31200 7.05434 -0.007852 -0.009581 0.011042 1.17294 5.02050 6.84998 0.041455 -0.043432 0.142825 3.32710 8.50226 2.98802 0.009905 -0.007509 0.089379 3.96670 7.11142 2.84223 -0.043165 -0.068994 -0.109771 7.55390 1.79027 0.78599 -0.032193 0.011578 0.024540 7.62825 0.34965 0.24786 0.034919 0.058268 -0.021093 5.11076 -0.81045 9.24361 -0.069714 -0.028124 0.119861 3.92215 -1.49720 10.02369 0.202102 0.039615 -0.074442 1.43409 2.59048 4.97832 0.006349 0.007629 0.011773 1.73686 13.69290 4.87074 0.007637 -0.001856 -0.008228 0.66922 2.10273 3.70715 -0.046344 0.008607 -0.017327 0.83331 14.31887 3.75697 -0.030394 0.032762 -0.042935 6.11247 7.59470 0.52817 -0.061421 0.103151 -0.026910 5.36248 9.65212 1.36617 0.046511 -0.063156 0.166980 7.45916 6.84616 0.31128 0.078067 0.012547 0.034949 6.58355 9.67115 0.43632 -0.018396 0.062446 -0.000719 0.54654 1.15881 0.20895 0.148600 -0.081119 -0.071114 0.14497 14.51886 0.89863 0.065024 -0.009586 -0.095740 2.12772 1.25318 0.40936 -0.061639 -0.015079 -0.047309 1.29360 15.37247 0.22391 -0.053499 0.048844 0.014334 7.42572 1.82467 4.28507 0.034931 0.027072 0.014355 7.59400 14.30362 3.89689 0.032913 -0.171878 -0.050532 7.02636 2.84448 3.14860 0.039344 0.019499 0.037633 7.13465 13.13775 2.90468 0.046062 0.020481 0.034999 6.10462 0.11744 7.58556 -0.003266 0.005776 -0.004759 4.61655 -0.18772 7.24375 -0.032527 -0.035312 0.044387 ----------------------------------------------------------------------------------- total drift: -0.122873 -0.063310 -0.065148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8711923217 eV energy without entropy= -679.8711923217 energy(sigma->0) = -679.87119232 d Force = 0.1103866E-01[ 0.265E-02, 0.194E-01] d Energy = 0.1083205E-01 0.207E-03 d Force = 0.1120918E+02[ 0.113E+02, 0.111E+02] d Ewald = 0.1120918E+02-0.604E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1162248E-01 (-0.6651252E+00) number of electron 559.9999994 magnetization augmentation part 34.7975175 magnetization free energy = -0.670402060480E+03 energy without entropy= -0.670402060480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1446597E-01 (-0.1641735E-01) number of electron 559.9999994 magnetization augmentation part 34.7967611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.670416526453E+03 energy without entropy= -0.670416526453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9372853E-03 (-0.4236725E-03) number of electron 559.9999994 magnetization augmentation part 34.7967187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 1.0686 1.8481 free energy = -0.670415589167E+03 energy without entropy= -0.670415589167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1355146E-03 (-0.3038021E-03) number of electron 559.9999994 magnetization augmentation part 34.7972319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.1649 1.0085 1.0085 free energy = -0.670415453653E+03 energy without entropy= -0.670415453653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7111892E-05 (-0.6427746E-04) number of electron 559.9999994 magnetization augmentation part 34.7972319 magnetization free energy = -0.670415446541E+03 energy without entropy= -0.670415446541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9577 2 -38.8959 3 -38.4341 4 -38.6134 5 -38.3374 6 -38.5420 7 -38.6827 8 -38.5433 9 -42.7422 10 -42.5658 11 -43.2857 12 -43.2164 13 -43.9512 14 -43.2959 15 -43.5356 16 -43.2413 17 -98.2548 18 -98.0714 19 -98.1572 20 -98.3859 21 -98.9208 22 -98.4103 23 -98.0233 24 -97.8914 25 -97.3602 26 -96.8391 27 -96.7585 28 -97.2417 29 -96.6518 30 -96.4949 31 -97.7110 32 -96.7803 33 -77.9878 34 -77.7197 35 -77.7591 36 -77.8705 37 -78.1236 38 -77.4986 39 -77.5803 40 -77.6456 41 -77.5149 42 -78.2089 43 -77.9628 44 -78.3020 45 -77.9369 46 -77.8244 47 -77.5670 48 -77.8138 49 -79.4131 50 -80.4347 51 -78.7053 52 -78.4824 53 -78.6082 54 -79.0711 55 -78.6680 56 -77.9469 57 -78.6917 58 -78.9611 59 -79.5569 60 -77.7204 61 -77.6280 62 -78.6123 63 -77.6164 64 -78.4077 65 -78.1145 66 -78.5555 67 -78.1487 68 -77.4963 69 -77.5743 70 -77.9439 71 -77.4651 72 -78.5132 73 -78.0430 74 -77.5319 75 -77.4503 76 -77.7673 77 -78.7964 78 -78.5511 79 -78.8536 80 -79.2371 81 -78.6012 82 -77.9264 83 -78.4665 84 -78.3389 85 -78.4876 86 -78.6194 87 -42.0543 88 -43.3102 89 -43.9189 90 -44.1694 91 -41.9799 92 -42.3381 93 -42.0523 94 -41.2784 95 -41.9185 96 -41.6654 97 -41.8210 98 -43.2478 99 -42.0044 100 -41.5026 101 -41.6996 102 -41.3870 103 -42.3953 104 -42.7439 105 -41.7658 106 -42.2923 107 -43.0053 108 -42.8241 109 -41.4657 110 -41.9093 111 -41.5633 112 -42.2973 113 -41.9934 114 -42.1620 115 -41.7830 116 -41.8359 117 -42.1243 118 -41.9173 119 -42.9402 120 -42.2565 121 -41.3654 122 -42.4912 123 -41.5172 124 -40.7565 125 -41.7341 126 -41.9798 127 -41.5951 128 -41.4918 129 -42.3507 130 -42.1111 E-fermi : -3.5404 XC(G=0): -4.1898 alpha+bet : -3.3226 Fermi energy: -3.5403674805 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19265 8.33794 3.77122 -0.011776 -0.005612 -0.011748 5.25506 7.91691 6.34145 0.016448 0.024528 -0.004339 5.76409 13.10409 5.94685 -0.001159 0.013889 0.001154 5.67350 2.82143 6.40705 0.002690 0.017554 0.038709 0.15645 -0.07543 6.19007 -0.037573 0.016358 -0.018958 3.79592 0.06419 3.60126 -0.002474 0.027348 -0.026261 2.73770 4.93339 4.10675 -0.006250 0.022466 -0.040538 2.87187 11.14220 4.60481 0.000645 0.013429 -0.023202 9.06910 12.19974 4.73861 -0.021654 0.004457 -0.028658 8.83912 3.96273 5.03333 0.026439 0.040170 -0.021024 2.10036 13.02053 1.26900 -0.007773 -0.022281 0.009975 1.69232 2.87374 8.49310 -0.103425 -0.026455 0.021246 1.59520 7.47827 1.40294 -0.146725 -0.133068 -0.019612 2.27155 8.14489 8.03894 0.047244 0.074168 -0.009856 6.26216 4.98519 1.46151 0.092418 0.075427 -0.046135 5.83202 12.84839 9.51101 0.015546 -0.066243 0.061910 8.60197 13.32646 7.91982 -0.020553 0.003847 0.100450 8.70543 2.51567 8.05858 0.050448 -0.075656 -0.038946 4.25779 10.50020 8.19370 0.069448 0.074750 0.041305 3.72541 5.33152 7.92727 -0.054058 -0.034776 0.089723 -0.28377 5.56681 2.05583 0.046514 0.056199 -0.032220 0.23207 10.45313 1.91019 0.043212 0.038088 -0.039716 4.58887 2.96916 1.89418 0.010317 -0.001372 -0.035349 4.51758 13.01780 2.24848 0.091103 0.047118 -0.057866 1.98008 8.15229 5.68353 0.008299 -0.020385 0.023925 8.19485 8.53994 6.82546 -0.004201 0.012466 0.023577 2.98948 14.47103 6.34980 -0.025091 0.010417 0.044488 2.65322 2.01502 6.46647 0.052043 -0.036773 -0.010593 6.70816 -0.01781 5.03841 -0.024716 -0.006978 0.004684 0.62398 0.11475 3.12152 0.012232 -0.055999 -0.011920 5.73040 6.20528 3.49285 0.087084 -0.063632 0.053119 5.33555 9.62917 3.64190 -0.040099 -0.024197 -0.029577 4.30554 11.86506 8.82187 0.011021 0.037816 0.072588 4.72805 4.62373 8.72100 -0.044457 -0.048046 0.067862 8.98436 11.96034 8.36937 -0.006856 0.005162 -0.004483 9.39122 3.77559 8.57656 0.029086 0.082403 0.049500 7.14275 13.56304 8.27773 0.014040 0.034080 -0.072024 7.37412 2.33202 8.60261 -0.064437 0.000106 0.069962 9.40403 14.38489 8.52956 0.032095 -0.013644 -0.016800 0.08278 1.43890 8.41420 0.002223 0.029853 -0.047516 5.29711 9.61992 8.77958 -0.029146 0.046805 -0.060227 3.62033 6.77597 8.35793 0.027522 -0.038334 -0.006547 2.89865 9.92686 8.48706 -0.022754 -0.056612 -0.068749 2.34650 4.73340 8.18212 0.038119 0.066330 -0.020241 8.68496 13.40879 6.42327 -0.047212 0.036261 -0.039952 8.64664 2.60164 6.55552 -0.013139 0.007158 -0.008254 4.44741 10.64295 6.73241 -0.024112 -0.098532 0.049535 4.03746 5.28579 6.48280 0.031666 0.051901 -0.030531 0.53831 7.66422 8.84158 -0.188525 -0.008340 0.004901 2.92774 7.39048 -0.17400 -0.050812 0.054987 -0.129050 7.44780 11.02950 5.24825 0.005674 0.002164 0.001355 7.36797 5.11695 5.83628 -0.003413 -0.047916 0.104382 2.29821 15.29964 9.30310 -0.060506 -0.111670 -0.132333 2.53327 1.78302 9.92311 0.044630 -0.082724 -0.027559 6.92433 11.25854 10.13541 -0.002045 0.125283 -0.034749 7.31223 5.58312 8.41030 -0.035222 0.020514 -0.031483 0.60106 11.10036 6.12854 0.017319 0.020881 -0.037353 0.63039 5.19082 6.04100 0.031901 -0.046158 -0.024023 3.11252 7.58550 2.69828 0.093299 -0.008305 0.045343 4.26944 4.37311 1.39936 0.027345 -0.055044 -0.003751 3.62909 11.82954 1.90480 -0.107167 -0.066023 -0.006983 8.32523 4.73342 1.33364 0.067783 -0.001471 0.004727 8.54290 9.99875 1.41272 -0.118579 -0.057714 0.009179 1.13959 5.27576 1.71936 0.077002 0.001983 -0.076163 0.69540 11.66587 1.18268 0.045708 0.126214 0.014995 9.16000 7.01350 1.60535 -0.020782 0.162357 0.022893 1.27736 9.37991 1.74767 0.109252 0.025146 0.000113 3.95767 1.91708 1.10729 0.047606 0.015947 0.015402 3.77264 14.16322 1.57327 -0.026907 0.056312 -0.082619 6.13791 2.95277 1.72542 -0.062845 0.007602 -0.030780 5.88653 12.85879 1.75171 0.030948 0.002185 -0.024884 9.07890 5.47379 3.51835 0.025618 0.074496 -0.022077 0.17063 10.75569 3.38288 -0.017491 0.005978 -0.004138 4.28984 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0.129571 3.92379 -1.49502 10.02300 0.050399 0.041972 -0.060866 1.43401 2.59075 4.97746 0.002979 0.000598 0.019299 1.73609 13.69284 4.86773 0.035394 0.009044 0.024461 0.66916 2.10186 3.70578 -0.046970 0.020010 -0.002123 0.83210 14.32035 3.75608 -0.025532 0.012282 -0.037766 6.11645 7.59774 0.53248 -0.045101 0.038903 -0.051721 5.36954 9.64006 1.37872 0.088742 -0.126721 0.036215 7.46353 6.84684 0.31242 -0.010713 -0.009568 0.036939 6.58020 9.67371 0.43138 -0.105609 0.013669 0.003445 0.54797 1.16210 0.20751 0.021974 -0.015220 -0.020503 0.14329 14.51647 0.89353 0.017642 -0.000732 -0.070207 2.12615 1.25282 0.41108 0.022373 0.053448 0.016805 1.29132 15.37694 0.22366 -0.061623 0.006217 0.024237 7.42644 1.82386 4.28565 0.024991 -0.018340 0.024632 7.59490 14.30046 3.89588 -0.006470 -0.012818 -0.008130 7.02807 2.84459 3.15008 0.013613 0.014463 -0.001622 7.13433 13.13694 2.90364 0.060255 0.033312 0.050646 6.10413 0.11790 7.58570 0.067866 0.001577 -0.033386 4.61783 -0.19041 7.24348 -0.014481 -0.015415 0.070974 ----------------------------------------------------------------------------------- total drift: -0.111458 -0.135573 -0.040814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8954553364 eV energy without entropy= -679.8954553364 energy(sigma->0) = -679.89545534 d Force = 0.2431539E-01[ 0.151E-01, 0.335E-01] d Energy = 0.2426301E-01 0.524E-04 d Force = 0.7900073E+01[ 0.793E+01, 0.787E+01] d Ewald = 0.7900112E+01-0.386E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024263 1 .order -0.024315 -0.033516 -0.015115 (g-gl).g = 0.748E-01 g.g = 0.945E-01 gl.gl = 0.120E+00 g(Force) = 0.945E-01 g(Stress)= 0.000E+00 ortho = 0.892E-02 gamma = 0.62363 trial = 0.33508 opt step = 0.61031 (harmonic = 0.61031) maximal distance =0.02768765 next E = -679.901715 (d E = -0.03052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2299670E-02 (-0.4486376E+00) number of electron 559.9999970 magnetization augmentation part 34.7980174 magnetization free energy = -0.670413153983E+03 energy without entropy= -0.670413153983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9712231E-02 (-0.1100275E-01) number of electron 559.9999970 magnetization augmentation part 34.7973890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 0.9869 free energy = -0.670422866214E+03 energy without entropy= -0.670422866214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6244718E-03 (-0.2787438E-03) number of electron 559.9999970 magnetization augmentation part 34.7974721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 1.0620 1.8819 free energy = -0.670422241742E+03 energy without entropy= -0.670422241742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9644554E-04 (-0.2036274E-03) number of electron 559.9999970 magnetization augmentation part 34.7979383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.1847 0.9944 0.9944 free energy = -0.670422145297E+03 energy without entropy= -0.670422145297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2743305E-05 (-0.4256873E-04) number of electron 559.9999970 magnetization augmentation part 34.7979383 magnetization free energy = -0.670422142553E+03 energy without entropy= -0.670422142553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9631 2 -38.9043 3 -38.4400 4 -38.6158 5 -38.3295 6 -38.5462 7 -38.6922 8 -38.5448 9 -42.7554 10 -42.5590 11 -43.2831 12 -43.2048 13 -43.9499 14 -43.3065 15 -43.5226 16 -43.2589 17 -98.2527 18 -98.0728 19 -98.1549 20 -98.3858 21 -98.9220 22 -98.3929 23 -98.0230 24 -97.8954 25 -97.3634 26 -96.8424 27 -96.7549 28 -97.2359 29 -96.6475 30 -96.4990 31 -97.7142 32 -96.7982 33 -78.0055 34 -77.7128 35 -77.7410 36 -77.8781 37 -78.1311 38 -77.5357 39 -77.5657 40 -77.6146 41 -77.5036 42 -78.2118 43 -77.9668 44 -78.2872 45 -77.9592 46 -77.8049 47 -77.5586 48 -77.8424 49 -79.4136 50 -80.4245 51 -78.7222 52 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----------------------------------------------------------------------------------------------- 0.602E+02 0.175E+02 -.432E+02 0.476E-12 0.973E-12 -.668E-12 -.602E+02 -.177E+02 0.429E+02 -.224E-01 0.946E-02 0.206E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19109 8.33869 3.77154 -0.010358 -0.004080 -0.012403 5.25448 7.91733 6.34222 0.015900 0.030256 0.000088 5.76332 13.10469 5.94634 -0.006041 0.014158 -0.000238 5.67456 2.82189 6.40986 -0.001146 0.011343 0.035162 0.15464 -0.07527 6.18734 -0.035946 0.024956 -0.015643 3.79652 0.06557 3.59992 -0.005708 0.022295 -0.022455 2.73745 4.93079 4.10898 -0.001646 0.020831 -0.041292 2.87076 11.14302 4.60678 -0.005890 0.009867 -0.021227 9.06943 12.19958 4.73811 -0.020697 0.001207 -0.040016 8.83792 3.96356 5.03361 0.030226 0.031557 -0.019654 2.09986 13.02174 1.26985 -0.034549 -0.034831 0.004955 1.69456 2.87367 8.49324 -0.120968 -0.025977 0.013676 1.60053 7.47905 1.40695 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3.89504 -0.040011 0.121391 0.029058 7.02947 2.84469 3.15129 -0.007723 0.009807 -0.034056 7.13408 13.13627 2.90278 0.072317 0.043915 0.064459 6.10373 0.11829 7.58582 0.127209 -0.002637 -0.057072 4.61889 -0.19263 7.24327 -0.000527 0.000614 0.092800 ----------------------------------------------------------------------------------- total drift: -0.080671 -0.134104 -0.084477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9015088367 eV energy without entropy= -679.9015088367 energy(sigma->0) = -679.90150884 d Force = 0.6218208E-02[ 0.218E-04, 0.124E-01] d Energy = 0.6053500E-02 0.165E-03 d Force = 0.6540547E+01[ 0.656E+01, 0.652E+01] d Ewald = 0.6540570E+01-0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1095254E-01 (-0.6261407E+00) number of electron 559.9999935 magnetization augmentation part 34.7946674 magnetization free energy = -0.670433097839E+03 energy without entropy= -0.670433097839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1327006E-01 (-0.1478864E-01) number of electron 559.9999935 magnetization augmentation part 34.7962243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.670446367901E+03 energy without entropy= -0.670446367901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7171891E-03 (-0.3332204E-03) number of electron 559.9999935 magnetization augmentation part 34.7950415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 1.0126 1.8918 free energy = -0.670445650712E+03 energy without entropy= -0.670445650712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1367936E-03 (-0.3240904E-03) number of electron 559.9999935 magnetization augmentation part 34.7938426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.1253 0.9179 0.9179 free energy = -0.670445513919E+03 energy without entropy= -0.670445513919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2754381E-04 (-0.6104037E-04) number of electron 559.9999935 magnetization augmentation part 34.7938426 magnetization free energy = -0.670445486375E+03 energy without entropy= -0.670445486375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9632 2 -38.9045 3 -38.4364 4 -38.6058 5 -38.3261 6 -38.5452 7 -38.6909 8 -38.5374 9 -42.7512 10 -42.5583 11 -43.2728 12 -43.2114 13 -43.9545 14 -43.3108 15 -43.5210 16 -43.2710 17 -98.2495 18 -98.0768 19 -98.1574 20 -98.3807 21 -98.9284 22 -98.3833 23 -98.0192 24 -97.8980 25 -97.3589 26 -96.8377 27 -96.7479 28 -97.2318 29 -96.6453 30 -96.5021 31 -97.7182 32 -96.8098 33 -78.0164 34 -77.7146 35 -77.7469 36 -77.8744 37 -78.1352 38 -77.5094 39 -77.5723 40 -77.6406 41 -77.5156 42 -78.2092 43 -77.9576 44 -78.2965 45 -77.9321 46 -77.8151 47 -77.5598 48 -77.8171 49 -79.4144 50 -80.4184 51 -78.7299 52 -78.4801 53 -78.6236 54 -79.0664 55 -78.6930 56 -77.9467 57 -78.6864 58 -78.9442 59 -79.5624 60 -77.7118 61 -77.6163 62 -78.6111 63 -77.5897 64 -78.4275 65 -78.0921 66 -78.5479 67 -78.1178 68 -77.5019 69 -77.5681 70 -77.9261 71 -77.4804 72 -78.5203 73 -78.0219 74 -77.5351 75 -77.4540 76 -77.7618 77 -78.8161 78 -78.5580 79 -78.8446 80 -79.2016 81 -78.6057 82 -77.9359 83 -78.4623 84 -78.3387 85 -78.4985 86 -78.6049 87 -42.0798 88 -43.3224 89 -43.8967 90 -44.1446 91 -42.0288 92 -42.3057 93 -42.0653 94 -41.3021 95 -41.9723 96 -41.6432 97 -41.8760 98 -43.2258 99 -42.0366 100 -41.5156 101 -41.7152 102 -41.3755 103 -42.3840 104 -42.7148 105 -41.7424 106 -42.2407 107 -42.9847 108 -42.8654 109 -41.4489 110 -41.9125 111 -41.6011 112 -42.3483 113 -41.9990 114 -42.1614 115 -41.7907 116 -41.8034 117 -42.0328 118 -41.8623 119 -42.8969 120 -42.2383 121 -41.4133 122 -42.5105 123 -41.5520 124 -40.7453 125 -41.7451 126 -42.0219 127 -41.6070 128 -41.5160 129 -42.3369 130 -42.1014 E-fermi : -3.5396 XC(G=0): -4.1827 alpha+bet : -3.3226 Fermi energy: -3.5395949739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2870 0.00000 302 3.2919 0.00000 303 3.3337 0.00000 304 3.3594 0.00000 305 3.4074 0.00000 306 3.4250 0.00000 307 3.4723 0.00000 308 3.5299 0.00000 309 3.5600 0.00000 310 3.5784 0.00000 311 3.6398 0.00000 312 3.6547 0.00000 313 3.6662 0.00000 314 3.7004 0.00000 315 3.7202 0.00000 316 3.7732 0.00000 317 3.8057 0.00000 318 3.8459 0.00000 319 3.8883 0.00000 320 3.9364 0.00000 321 3.9687 0.00000 322 3.9903 0.00000 323 4.0313 0.00000 324 4.0611 0.00000 325 4.1072 0.00000 326 4.1146 0.00000 327 4.1553 0.00000 328 4.1976 0.00000 329 4.2123 0.00000 330 4.2462 0.00000 331 4.2827 0.00000 332 4.2929 0.00000 333 4.3069 0.00000 334 4.3329 0.00000 335 4.3535 0.00000 336 4.3679 0.00000 337 4.4027 0.00000 338 4.4158 0.00000 339 4.4383 0.00000 340 4.4588 0.00000 341 4.5051 0.00000 342 4.5301 0.00000 343 4.5493 0.00000 344 4.5777 0.00000 345 4.5969 0.00000 346 4.6115 0.00000 347 4.6300 0.00000 348 4.6527 0.00000 349 4.6801 0.00000 350 4.6982 0.00000 351 4.7137 0.00000 352 4.7280 0.00000 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-12.6775 2.00000 99 -12.5487 2.00000 100 -12.3612 2.00000 101 -12.1746 2.00000 102 -12.0848 2.00000 103 -11.8737 2.00000 104 -11.8420 2.00000 105 -11.8076 2.00000 106 -11.6925 2.00000 107 -11.5313 2.00000 108 -11.5014 2.00000 109 -11.4032 2.00000 110 -11.3053 2.00000 111 -11.2514 2.00000 112 -11.2360 2.00000 113 -11.1187 2.00000 114 -11.0947 2.00000 115 -10.9974 2.00000 116 -10.9125 2.00000 117 -10.8843 2.00000 118 -10.8547 2.00000 119 -10.8172 2.00000 120 -10.7876 2.00000 121 -10.6965 2.00000 122 -10.6827 2.00000 123 -10.6739 2.00000 124 -10.5486 2.00000 125 -10.4231 2.00000 126 -10.3940 2.00000 127 -10.3449 2.00000 128 -10.2918 2.00000 129 -10.2464 2.00000 130 -10.1906 2.00000 131 -10.1288 2.00000 132 -9.9513 2.00000 133 -9.9019 2.00000 134 -9.8904 2.00000 135 -9.8533 2.00000 136 -9.7298 2.00000 137 -9.6843 2.00000 138 -9.6264 2.00000 139 -9.5631 2.00000 140 -9.5382 2.00000 141 -9.4671 2.00000 142 -9.4274 2.00000 143 -9.3842 2.00000 144 -9.3743 2.00000 145 -9.2796 2.00000 146 -9.2538 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2.00000 247 -4.6501 2.00000 248 -4.6183 2.00000 249 -4.5834 2.00000 250 -4.5601 2.00000 251 -4.5240 2.00000 252 -4.5148 2.00000 253 -4.4966 2.00000 254 -4.4820 2.00000 255 -4.4685 2.00000 256 -4.4349 2.00000 257 -4.4159 2.00000 258 -4.4085 2.00000 259 -4.3832 2.00000 260 -4.3729 2.00000 261 -4.3538 2.00000 262 -4.3375 2.00000 263 -4.3324 2.00000 264 -4.2916 2.00000 265 -4.2512 2.00000 266 -4.2270 2.00000 267 -4.2227 2.00000 268 -4.2042 2.00000 269 -4.1671 2.00000 270 -4.1584 2.00000 271 -4.1301 2.00000 272 -4.0984 2.00000 273 -4.0591 2.00000 274 -4.0448 2.00000 275 -4.0272 2.00000 276 -3.9898 2.00000 277 -3.9678 2.00000 278 -3.9265 2.00000 279 -3.9197 2.00000 280 -3.8600 2.00000 281 0.7513 0.00000 282 1.3188 0.00000 283 1.3975 0.00000 284 1.5858 0.00000 285 1.8018 0.00000 286 1.8358 0.00000 287 2.0373 0.00000 288 2.2298 0.00000 289 2.2870 0.00000 290 2.3875 0.00000 291 2.4991 0.00000 292 2.5684 0.00000 293 2.6392 0.00000 294 2.6821 0.00000 295 2.8094 0.00000 296 2.9064 0.00000 297 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18923 8.33947 3.77173 -0.008273 0.001155 -0.011307 5.25404 7.91818 6.34307 0.012981 0.027523 0.003407 5.76239 13.10553 5.94578 -0.004240 0.012769 0.003352 5.67572 2.82254 6.41341 -0.006215 0.008327 0.032890 0.15218 -0.07477 6.18413 -0.034669 0.022014 -0.015332 3.79710 0.06736 3.59815 -0.006767 0.020803 -0.019492 2.73716 4.92819 4.11090 0.006985 0.026291 -0.036672 2.86945 11.14406 4.60870 -0.007610 0.008522 -0.021213 9.06954 12.19942 4.73705 -0.018600 0.004081 -0.036171 8.83699 3.96488 5.03368 0.031608 0.029542 -0.022472 2.09887 13.02263 1.27086 -0.040748 -0.027856 0.005666 1.69549 2.87326 8.49357 -0.111231 -0.011515 0.010797 1.60433 7.47868 1.41094 -0.151237 -0.051327 -0.049614 2.27135 8.14498 8.04509 0.041393 0.035192 -0.010007 6.26755 4.99021 1.46015 0.080976 0.024878 -0.032138 5.83205 12.84784 9.51234 -0.006881 -0.013136 0.051070 8.59842 13.33055 7.91728 0.059179 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-0.009153 0.060759 ----------------------------------------------------------------------------------- total drift: -0.064946 -0.130914 -0.097666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9231778054 eV energy without entropy= -679.9231778054 energy(sigma->0) = -679.92317781 d Force = 0.2163502E-01[ 0.168E-01, 0.265E-01] d Energy = 0.2166897E-01-0.340E-04 d Force = 0.1599807E+02[ 0.161E+02, 0.159E+02] d Ewald = 0.1599806E+02 0.118E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021669 1 .order -0.021635 -0.026466 -0.016804 (g-gl).g = 0.109E+00 g.g = 0.100E+00 gl.gl = 0.945E-01 g(Force) = 0.100E+00 g(Stress)= 0.000E+00 ortho = 0.793E-04 gamma = 1.15200 trial = 0.26378 opt step = 0.72248 (harmonic = 0.72248) maximal distance =0.03942879 next E = -679.937754 (d E = -0.03625) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2014998E-01 (-0.1893109E+01) number of electron 559.9999903 magnetization augmentation part 34.7890656 magnetization free energy = -0.670425363941E+03 energy without entropy= -0.670425363941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4020417E-01 (-0.4492472E-01) number of electron 559.9999903 magnetization augmentation part 34.7928923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 0.9102 free energy = -0.670465568114E+03 energy without entropy= -0.670465568114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2209789E-02 (-0.1018899E-02) number of electron 559.9999903 magnetization augmentation part 34.7898211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 1.0144 1.8701 free energy = -0.670463358325E+03 energy without entropy= -0.670463358325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5286744E-03 (-0.9898532E-03) number of electron 559.9999903 magnetization augmentation part 34.7871596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.1222 0.9173 0.9173 free energy = -0.670462829651E+03 energy without entropy= -0.670462829651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1146909E-03 (-0.1865675E-03) number of electron 559.9999903 magnetization augmentation part 34.7879457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.5067 0.9866 0.9866 0.8512 free energy = -0.670462714960E+03 energy without entropy= -0.670462714960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3666227E-04 (-0.5931382E-04) number of electron 559.9999903 magnetization augmentation part 34.7879457 magnetization free energy = -0.670462751622E+03 energy without entropy= -0.670462751622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9615 2 -38.9013 3 -38.4265 4 -38.5835 5 -38.3209 6 -38.5416 7 -38.6850 8 -38.5207 9 -42.7402 10 -42.5578 11 -43.2527 12 -43.2256 13 -43.9649 14 -43.3157 15 -43.5192 16 -43.2927 17 -98.2441 18 -98.0829 19 -98.1607 20 -98.3687 21 -98.9403 22 -98.3621 23 -98.0132 24 -97.8979 25 -97.3485 26 -96.8276 27 -96.7338 28 -97.2240 29 -96.6390 30 -96.5063 31 -97.7228 32 -96.8278 33 -78.0415 34 -77.7188 35 -77.7502 36 -77.8688 37 -78.1466 38 -77.4694 39 -77.5826 40 -77.6838 41 -77.5319 42 -78.1997 43 -77.9440 44 -78.3100 45 -77.8904 46 -77.8298 47 -77.5554 48 -77.7706 49 -79.4110 50 -80.4068 51 -78.7406 52 -78.4737 53 -78.6401 54 -79.0739 55 -78.7281 56 -77.9348 57 -78.6703 58 -78.9283 59 -79.5485 60 -77.7082 61 -77.5925 62 -78.6177 63 -77.5536 64 -78.4497 65 -78.0853 66 -78.5610 67 -78.0958 68 -77.5034 69 -77.5638 70 -77.9234 71 -77.5066 72 -78.5168 73 -77.9951 74 -77.5152 75 -77.4368 76 -77.7647 77 -78.8357 78 -78.5632 79 -78.8245 80 -79.1772 81 -78.6119 82 -77.9369 83 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251775 Edisp (eV): -9.47476 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102578.36245101806.93976************ 578.35004 -71.49867 557.56870 Hartree111722.79333111074.09936************ 348.51899 -81.45741 350.02193 E(xc) -2506.14833 -2506.23106 -2507.19149 0.53213 0.70031 1.53855 Local ************************208546.11250 -896.96074 187.99824 -869.92611 n-local -668.49556 -677.90634 -682.17287 4.45807 -1.84883 1.83740 augment 155.44703 156.21134 164.45844 -2.04158 -1.86210 -1.74417 Kinetic 10183.51624 10210.29817 10304.54743 -35.82895 -32.65400 -39.91102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.87589 -10.48760 -8.18915 0.27529 0.11809 0.50742 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9375112335 eV energy without entropy= -679.9375112335 energy(sigma->0) = -679.93751123 d Force = 0.1397875E-01[-0.126E-02, 0.292E-01] d Energy = 0.1433343E-01-0.355E-03 d Force = 0.2809283E+02[ 0.283E+02, 0.279E+02] d Ewald = 0.2809284E+02-0.839E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1022522E-01 (-0.8519678E+00) number of electron 559.9999905 magnetization augmentation part 34.7841731 magnetization free energy = -0.670472940180E+03 energy without entropy= -0.670472940180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1800984E-01 (-0.2003218E-01) number of electron 559.9999904 magnetization augmentation part 34.7856210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 0.8941 free energy = -0.670490950022E+03 energy without entropy= -0.670490950022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9773830E-03 (-0.4682724E-03) number of electron 559.9999904 magnetization augmentation part 34.7843328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 1.0659 1.7517 free energy = -0.670489972639E+03 energy without entropy= -0.670489972639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2250932E-03 (-0.3955804E-03) number of electron 559.9999904 magnetization augmentation part 34.7833273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.1251 0.9506 0.9506 free energy = -0.670489747546E+03 energy without entropy= -0.670489747546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8931325E-05 (-0.7470091E-04) number of electron 559.9999904 magnetization augmentation part 34.7833273 magnetization free energy = -0.670489738615E+03 energy without entropy= -0.670489738615E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9693 2 -38.9028 3 -38.4248 4 -38.5804 5 -38.3177 6 -38.5441 7 -38.6894 8 -38.5181 9 -42.7368 10 -42.5662 11 -43.2450 12 -43.2206 13 -43.9696 14 -43.3156 15 -43.5301 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-0.020705 -0.002827 0.54756 1.17939 0.20311 -0.006611 0.012868 -0.013208 0.13346 14.50665 0.86917 -0.028433 -0.001538 -0.042054 2.12442 1.25768 0.42234 0.000605 0.051363 -0.014748 1.27751 15.39403 0.22459 -0.011850 -0.024357 0.019383 7.43034 1.81714 4.29002 -0.002998 0.013270 0.002076 7.59656 14.29340 3.89301 0.000847 -0.033124 -0.014330 7.03454 2.84546 3.15400 -0.017086 -0.016989 -0.015621 7.13604 13.13540 2.90149 -0.045779 -0.030352 -0.076346 6.10743 0.11993 7.58375 -0.039850 0.002280 0.005496 4.62251 -0.20234 7.24696 -0.049367 -0.012791 0.016137 ----------------------------------------------------------------------------------- total drift: 0.038774 -0.073410 -0.019398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9624413154 eV energy without entropy= -679.9624413154 energy(sigma->0) = -679.96244132 d Force = 0.2464819E-01[ 0.176E-01, 0.317E-01] d Energy = 0.2493008E-01-0.282E-03 d Force = 0.2306009E+02[ 0.231E+02, 0.230E+02] d Ewald = 0.2306008E+02 0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024930 1 .order -0.024648 -0.031707 -0.017589 (g-gl).g = 0.111E+00 g.g = 0.122E+00 gl.gl = 0.100E+00 g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho =-0.275E-02 gamma = 1.10436 trial = 0.26559 opt step = 0.59648 (harmonic = 0.59648) maximal distance =0.03886066 next E = -679.973117 (d E = -0.03561) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1333805E-01 (-0.1318533E+01) number of electron 559.9999920 magnetization augmentation part 34.7777750 magnetization free energy = -0.670476409491E+03 energy without entropy= -0.670476409491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2804637E-01 (-0.3115851E-01) number of electron 559.9999920 magnetization augmentation part 34.7799875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 0.8923 free energy = -0.670504455859E+03 energy without entropy= -0.670504455859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1556536E-02 (-0.7128990E-03) number of electron 559.9999920 magnetization augmentation part 34.7780927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 1.0611 1.7643 free energy = -0.670502899323E+03 energy without entropy= -0.670502899323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3605271E-03 (-0.6329881E-03) number of electron 559.9999920 magnetization augmentation part 34.7766014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.1214 0.9540 0.9540 free energy = -0.670502538796E+03 energy without entropy= -0.670502538796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3626341E-04 (-0.1207217E-03) number of electron 559.9999920 magnetization augmentation part 34.7767782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.5404 1.0283 1.0283 0.8432 free energy = -0.670502502533E+03 energy without entropy= -0.670502502533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5114644E-04 (-0.3663138E-04) number of electron 559.9999920 magnetization augmentation part 34.7767782 magnetization free energy = -0.670502553679E+03 energy without entropy= -0.670502553679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9835 2 -38.9069 3 -38.4238 4 -38.5800 5 -38.3139 6 -38.5492 7 -38.6978 8 -38.5177 9 -42.7349 10 -42.5796 11 -43.2360 12 -43.2128 13 -43.9795 14 -43.3164 15 -43.5476 16 -43.2559 17 -98.2422 18 -98.0713 19 -98.1778 20 -98.3719 21 -98.9546 22 -98.3745 23 -98.0140 24 -97.8816 25 -97.3423 26 -96.8326 27 -96.7402 28 -97.2089 29 -96.6458 30 -96.5141 31 -97.7443 32 -96.8663 33 -78.0070 34 -77.7247 35 -77.7738 36 -77.8149 37 -78.1137 38 -77.5177 39 -77.5775 40 -77.6534 41 -77.5193 42 -78.1733 43 -77.9920 44 -78.3079 45 -77.8867 46 -77.8446 47 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2.96249 1.71838 0.172048 0.017767 0.055822 5.88225 12.83640 1.75141 -0.203796 0.056801 0.060770 9.09032 5.48946 3.52166 0.111547 0.164633 -0.025109 0.17691 10.74570 3.37880 -0.037838 0.000811 -0.088552 4.30058 2.85246 3.33385 0.021495 -0.021790 -0.061066 4.48191 13.24974 3.71373 0.018862 0.008938 -0.120284 8.16602 1.20460 0.31638 0.010041 -0.051987 -0.020037 4.91597 -1.49926 9.97126 -0.165505 -0.091281 0.054830 0.82432 2.91178 4.25269 0.051131 0.054096 -0.005334 1.08879 13.42463 4.13746 0.093770 0.028408 0.057920 6.51456 6.69031 0.34160 -0.055588 -0.025551 0.026111 5.70153 9.20841 0.55840 -0.024213 -0.174157 -0.069522 1.41843 0.82629 -0.10115 -0.157142 0.114173 0.132989 0.99612 14.41714 0.42029 -0.172559 -0.040685 0.057799 7.52188 2.76761 4.02186 -0.005949 -0.039229 -0.029440 7.81783 13.37458 3.59009 0.026069 0.178768 0.109170 5.20168 0.18286 7.94687 0.028479 -0.028110 0.018848 -0.25543 7.94722 8.27841 -0.101074 -0.064208 -0.009497 0.30359 6.74711 9.17616 -0.001826 0.055640 -0.047395 3.67470 7.98269 -0.29845 0.018454 0.082773 0.090718 3.11619 6.56951 -0.70385 0.026636 -0.049188 0.078579 6.72291 10.67515 4.65531 -0.011186 -0.004912 0.021261 6.68446 5.52219 5.23622 -0.066532 0.063049 -0.003302 7.61313 10.33302 5.93436 0.020666 -0.025425 0.007506 7.27964 5.40905 6.79614 0.014612 0.009816 0.077168 2.60779 15.12041 8.36695 -0.096497 -0.003269 0.056303 2.42426 0.78014 9.69620 0.008835 -0.087031 0.062243 1.36933 14.95249 9.26982 0.062482 0.010003 -0.000487 2.53579 1.87825 10.87336 0.043009 0.026724 0.075104 7.78152 11.30641 9.64544 -0.004098 0.070049 0.018085 7.98664 4.94940 8.69503 0.008770 0.002620 -0.087096 6.42635 10.48546 9.74962 -0.039872 -0.013537 0.010296 6.42994 5.20637 8.73207 -0.096908 0.000510 0.024774 0.56324 10.12209 6.05755 -0.003252 0.002170 0.033548 0.45093 6.14674 6.03441 0.068863 -0.052999 -0.035060 0.27660 11.31943 7.05573 0.002980 -0.010845 -0.060493 1.15533 5.01494 6.87135 0.028573 -0.003115 0.070731 3.43307 8.44454 3.04411 0.083182 -0.164765 0.014747 3.97368 7.00264 2.80130 -0.131012 0.230946 -0.036202 7.56460 1.81276 0.79249 -0.054596 0.036379 0.032613 7.64580 0.38869 0.21278 0.047627 0.084095 -0.018842 5.11379 -0.79789 9.26522 0.057608 0.090543 -0.048595 3.92515 -1.47931 10.01500 0.134565 -0.020586 -0.008723 1.43292 2.59140 4.97463 -0.027261 -0.031663 0.002770 1.73555 13.69325 4.85431 -0.047416 -0.023284 -0.041848 0.66428 2.09925 3.69953 -0.043665 -0.001261 0.031754 0.82397 14.32529 3.74889 -0.003745 -0.083712 -0.011836 6.13650 7.61106 0.54851 -0.033437 0.032036 -0.087373 5.41987 9.55549 1.44049 -0.013510 -0.061031 0.147390 7.48120 6.84836 0.32233 0.073427 0.037103 0.020133 6.54404 9.68408 0.40482 -0.007734 0.028011 -0.014631 0.54488 1.18569 0.20261 0.210188 -0.082211 -0.099458 0.12901 14.50398 0.86199 0.091428 -0.018889 -0.100836 2.12468 1.26048 0.42616 -0.046627 0.010503 -0.066927 1.27269 15.39818 0.22536 0.031887 0.019672 0.004110 7.43151 1.81455 4.29160 -0.003928 0.074899 -0.013758 7.59663 14.29230 3.89235 0.031357 -0.130561 -0.040460 7.03592 2.84563 3.15428 0.011295 -0.025711 0.042428 7.13631 13.13491 2.90030 -0.055526 -0.048711 -0.091963 6.10803 0.12065 7.58321 -0.009969 -0.009292 -0.009253 4.62306 -0.20614 7.24834 -0.027695 0.005477 0.031226 ----------------------------------------------------------------------------------- total drift: 0.056734 -0.137495 -0.054768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9727074022 eV energy without entropy= -679.9727074022 energy(sigma->0) = -679.97270740 d Force = 0.9830746E-02[-0.225E-02, 0.219E-01] d Energy = 0.1026609E-01-0.435E-03 d Force = 0.2894618E+02[ 0.291E+02, 0.288E+02] d Ewald = 0.2894619E+02-0.327E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4328847E-02 (-0.1030964E+01) number of electron 559.9999953 magnetization augmentation part 34.7804333 magnetization free energy = -0.670506831380E+03 energy without entropy= -0.670506831380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2201538E-01 (-0.2433784E-01) number of electron 559.9999953 magnetization augmentation part 34.7787262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 0.9060 free energy = -0.670528846760E+03 energy without entropy= -0.670528846760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1191827E-02 (-0.5082431E-03) number of electron 559.9999953 magnetization augmentation part 34.7786991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 1.0612 1.8864 free energy = -0.670527654933E+03 energy without entropy= -0.670527654933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2892259E-03 (-0.4569487E-03) number of electron 559.9999953 magnetization augmentation part 34.7794671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.1317 0.9518 0.9518 free energy = -0.670527365707E+03 energy without entropy= -0.670527365707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1436775E-04 (-0.8864196E-04) number of electron 559.9999953 magnetization augmentation part 34.7794671 magnetization free energy = -0.670527351339E+03 energy without entropy= -0.670527351339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9902 2 -38.9115 3 -38.4244 4 -38.5723 5 -38.3127 6 -38.5513 7 -38.7044 8 -38.5186 9 -42.7484 10 -42.5889 11 -43.2440 12 -43.2142 13 -43.9724 14 -43.3158 15 -43.5447 16 -43.2564 17 -98.2409 18 -98.0627 19 -98.1812 20 -98.3833 21 -98.9493 22 -98.3733 23 -98.0163 24 -97.8712 25 -97.3436 26 -96.8428 27 -96.7383 28 -97.1997 29 -96.6402 30 -96.5167 31 -97.7433 32 -96.8897 33 -78.0194 34 -77.7235 35 -77.7527 36 -77.8484 37 -78.1075 38 -77.4906 39 -77.5685 40 -77.6459 41 -77.5226 42 -78.1820 43 -77.9859 44 -78.2979 45 -77.9102 46 -77.8308 47 -77.5736 48 -77.8154 49 -79.3706 50 -80.3872 51 -78.7833 52 -78.4743 53 -78.5939 54 -79.0425 55 -78.7360 56 -77.9634 57 -78.6813 58 -78.9319 59 -79.5147 60 -77.7074 61 -77.5799 62 -78.6336 63 -77.5868 64 -78.4597 65 -78.0827 66 -78.6066 67 -78.0810 68 -77.4908 69 -77.5524 70 -77.9412 71 -77.4527 72 -78.5251 73 -77.9763 74 -77.5352 75 -77.4376 76 -77.7857 77 -78.8098 78 -78.5965 79 -78.8291 80 -79.1735 81 -78.6519 82 -77.9089 83 -78.4600 84 -78.3373 85 -78.5119 86 -78.5503 87 -42.0245 88 -43.2583 89 -43.8983 90 -44.1152 91 -42.1189 92 -42.3100 93 -42.1003 94 -41.3423 95 -41.8368 96 -41.6352 97 -41.8068 98 -43.2251 99 -42.0710 100 -41.5544 101 -41.7673 102 -41.4106 103 -42.3867 104 -42.7064 105 -41.7319 106 -42.2549 107 -42.8172 108 -42.7899 109 -41.4748 110 -41.9354 111 -41.6230 112 -42.2809 113 -42.0237 114 -42.1533 115 -41.8348 116 -41.7687 117 -41.9543 118 -41.9153 119 -42.9318 120 -42.3369 121 -41.3098 122 -42.4981 123 -41.4869 124 -40.7686 125 -41.7216 126 -42.0051 127 -41.5886 128 -41.5254 129 -42.2883 130 -42.0559 E-fermi : -3.5572 XC(G=0): -4.1881 alpha+bet : -3.3226 Fermi energy: -3.5572350856 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7240 2.00000 2 -31.6407 2.00000 3 -31.4377 2.00000 4 -31.2946 2.00000 5 -31.2656 2.00000 6 -31.2616 2.00000 7 -31.1736 2.00000 8 -31.0549 2.00000 9 -27.3603 2.00000 10 -26.7334 2.00000 11 -26.6333 2.00000 12 -26.5775 2.00000 13 -26.5412 2.00000 14 -26.5354 2.00000 15 -26.3561 2.00000 16 -26.2768 2.00000 17 -24.9691 2.00000 18 -24.0855 2.00000 19 -23.9047 2.00000 20 -23.8675 2.00000 21 -23.7355 2.00000 22 -23.6407 2.00000 23 -23.5524 2.00000 24 -23.4902 2.00000 25 -23.4031 2.00000 26 -23.3879 2.00000 27 -23.3718 2.00000 28 -23.2972 2.00000 29 -23.2592 2.00000 30 -23.1949 2.00000 31 -23.1733 2.00000 32 -23.1526 2.00000 33 -23.1156 2.00000 34 -23.0969 2.00000 35 -23.0657 2.00000 36 -22.9720 2.00000 37 -22.9549 2.00000 38 -22.8582 2.00000 39 -22.6710 2.00000 40 -22.6111 2.00000 41 -22.5838 2.00000 42 -22.5524 2.00000 43 -22.5269 2.00000 44 -22.5029 2.00000 45 -22.5017 2.00000 46 -22.4445 2.00000 47 -22.4350 2.00000 48 -22.4166 2.00000 49 -22.4113 2.00000 50 -22.3785 2.00000 51 -22.3617 2.00000 52 -22.3403 2.00000 53 -22.3241 2.00000 54 -22.3120 2.00000 55 -22.2988 2.00000 56 -22.2728 2.00000 57 -22.1831 2.00000 58 -22.1800 2.00000 59 -22.0884 2.00000 60 -22.0449 2.00000 61 -21.8952 2.00000 62 -21.7805 2.00000 63 -17.4593 2.00000 64 -16.9660 2.00000 65 -16.8946 2.00000 66 -16.5914 2.00000 67 -16.5487 2.00000 68 -16.3561 2.00000 69 -16.2429 2.00000 70 -16.1828 2.00000 71 -15.2663 2.00000 72 -15.2451 2.00000 73 -15.2028 2.00000 74 -15.1840 2.00000 75 -15.1246 2.00000 76 -15.0652 2.00000 77 -15.0350 2.00000 78 -14.9630 2.00000 79 -14.9207 2.00000 80 -14.8677 2.00000 81 -14.8217 2.00000 82 -14.8097 2.00000 83 -14.8023 2.00000 84 -14.7866 2.00000 85 -14.7775 2.00000 86 -14.7668 2.00000 87 -14.7518 2.00000 88 -14.7430 2.00000 89 -14.7247 2.00000 90 -14.6853 2.00000 91 -14.6639 2.00000 92 -14.6048 2.00000 93 -14.5591 2.00000 94 -14.5232 2.00000 95 -12.9981 2.00000 96 -12.8125 2.00000 97 -12.6941 2.00000 98 -12.6669 2.00000 99 -12.5451 2.00000 100 -12.3925 2.00000 101 -12.1643 2.00000 102 -12.0691 2.00000 103 -11.8457 2.00000 104 -11.7790 2.00000 105 -11.7579 2.00000 106 -11.7146 2.00000 107 -11.5664 2.00000 108 -11.5101 2.00000 109 -11.4286 2.00000 110 -11.3021 2.00000 111 -11.2588 2.00000 112 -11.1740 2.00000 113 -11.1114 2.00000 114 -11.0229 2.00000 115 -10.9893 2.00000 116 -10.9067 2.00000 117 -10.8902 2.00000 118 -10.8530 2.00000 119 -10.8422 2.00000 120 -10.8155 2.00000 121 -10.7076 2.00000 122 -10.6999 2.00000 123 -10.6808 2.00000 124 -10.4306 2.00000 125 -10.4077 2.00000 126 -10.3778 2.00000 127 -10.3598 2.00000 128 -10.2971 2.00000 129 -10.2503 2.00000 130 -10.1790 2.00000 131 -10.1702 2.00000 132 -9.9643 2.00000 133 -9.8631 2.00000 134 -9.8367 2.00000 135 -9.8197 2.00000 136 -9.7595 2.00000 137 -9.6869 2.00000 138 -9.6299 2.00000 139 -9.5485 2.00000 140 -9.5142 2.00000 141 -9.4357 2.00000 142 -9.4222 2.00000 143 -9.3585 2.00000 144 -9.3425 2.00000 145 -9.2822 2.00000 146 -9.2540 2.00000 147 -9.1731 2.00000 148 -9.1081 2.00000 149 -9.0879 2.00000 150 -9.0780 2.00000 151 -9.0661 2.00000 152 -9.0472 2.00000 153 -9.0179 2.00000 154 -8.9249 2.00000 155 -8.8211 2.00000 156 -8.7979 2.00000 157 -8.6185 2.00000 158 -8.5214 2.00000 159 -8.4148 2.00000 160 -8.3075 2.00000 161 -8.1949 2.00000 162 -8.0882 2.00000 163 -8.0029 2.00000 164 -7.9475 2.00000 165 -7.8618 2.00000 166 -7.6705 2.00000 167 -7.5136 2.00000 168 -7.4799 2.00000 169 -7.3548 2.00000 170 -7.2923 2.00000 171 -7.2205 2.00000 172 -7.1436 2.00000 173 -7.1153 2.00000 174 -7.1039 2.00000 175 -7.0452 2.00000 176 -6.9979 2.00000 177 -6.9584 2.00000 178 -6.9514 2.00000 179 -6.8928 2.00000 180 -6.8481 2.00000 181 -6.7998 2.00000 182 -6.7440 2.00000 183 -6.7183 2.00000 184 -6.6814 2.00000 185 -6.6554 2.00000 186 -6.6034 2.00000 187 -6.5959 2.00000 188 -6.5550 2.00000 189 -6.5376 2.00000 190 -6.5046 2.00000 191 -6.4778 2.00000 192 -6.4657 2.00000 193 -6.4370 2.00000 194 -6.4125 2.00000 195 -6.3839 2.00000 196 -6.3669 2.00000 197 -6.3351 2.00000 198 -6.3137 2.00000 199 -6.2883 2.00000 200 -6.2653 2.00000 201 -6.2385 2.00000 202 -6.2029 2.00000 203 -6.1826 2.00000 204 -6.1620 2.00000 205 -6.1075 2.00000 206 -6.0874 2.00000 207 -6.0739 2.00000 208 -6.0423 2.00000 209 -6.0217 2.00000 210 -5.9406 2.00000 211 -5.9167 2.00000 212 -5.9039 2.00000 213 -5.8975 2.00000 214 -5.8879 2.00000 215 -5.8320 2.00000 216 -5.8012 2.00000 217 -5.7759 2.00000 218 -5.7577 2.00000 219 -5.7310 2.00000 220 -5.6920 2.00000 221 -5.6568 2.00000 222 -5.6506 2.00000 223 -5.5847 2.00000 224 -5.5540 2.00000 225 -5.5136 2.00000 226 -5.5062 2.00000 227 -5.4836 2.00000 228 -5.4581 2.00000 229 -5.4399 2.00000 230 -5.4331 2.00000 231 -5.3990 2.00000 232 -5.3901 2.00000 233 -5.2779 2.00000 234 -5.2443 2.00000 235 -5.1930 2.00000 236 -5.1750 2.00000 237 -5.0414 2.00000 238 -4.9861 2.00000 239 -4.9451 2.00000 240 -4.9319 2.00000 241 -4.9092 2.00000 242 -4.9043 2.00000 243 -4.8466 2.00000 244 -4.8243 2.00000 245 -4.7845 2.00000 246 -4.6991 2.00000 247 -4.6456 2.00000 248 -4.6323 2.00000 249 -4.6179 2.00000 250 -4.5972 2.00000 251 -4.5358 2.00000 252 -4.5104 2.00000 253 -4.5016 2.00000 254 -4.4847 2.00000 255 -4.4522 2.00000 256 -4.4487 2.00000 257 -4.4062 2.00000 258 -4.4043 2.00000 259 -4.3889 2.00000 260 -4.3732 2.00000 261 -4.3633 2.00000 262 -4.3325 2.00000 263 -4.3184 2.00000 264 -4.2808 2.00000 265 -4.2477 2.00000 266 -4.2378 2.00000 267 -4.2069 2.00000 268 -4.1987 2.00000 269 -4.1605 2.00000 270 -4.1513 2.00000 271 -4.1230 2.00000 272 -4.0832 2.00000 273 -4.0571 2.00000 274 -4.0520 2.00000 275 -4.0243 2.00000 276 -3.9830 2.00000 277 -3.9397 2.00000 278 -3.9266 2.00000 279 -3.9235 2.00000 280 -3.8456 2.00000 281 0.5040 0.00000 282 1.0212 0.00000 283 1.4487 0.00000 284 1.5945 0.00000 285 1.6891 0.00000 286 1.8870 0.00000 287 2.0097 0.00000 288 2.2513 0.00000 289 2.4397 0.00000 290 2.6064 0.00000 291 2.6692 0.00000 292 2.7236 0.00000 293 2.8210 0.00000 294 2.8313 0.00000 295 2.9182 0.00000 296 2.9731 0.00000 297 3.0732 0.00000 298 3.1173 0.00000 299 3.1994 0.00000 300 3.2202 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17915 8.34424 3.77246 0.001614 0.020120 0.004672 5.25208 7.92398 6.34812 0.003883 0.016195 0.013899 5.75709 13.11068 5.94333 -0.014764 0.006491 0.012688 5.68110 2.82641 6.43419 -0.022540 -0.005683 0.029420 0.13821 -0.07120 6.16697 -0.006788 0.028558 0.024252 3.79943 0.07765 3.58773 -0.014340 -0.005264 -0.012111 2.73678 4.91574 4.12004 0.025951 0.023275 -0.018300 2.86157 11.14987 4.61788 -0.025523 -0.005950 -0.015463 9.06930 12.19904 4.72988 -0.004080 0.002725 -0.012957 8.83406 3.97358 5.03240 0.026768 0.016299 -0.001750 2.09114 13.02690 1.27654 -0.018596 0.048956 -0.000542 1.69514 2.87150 8.49576 -0.050358 -0.027690 0.015572 1.61873 7.47980 1.42738 -0.019360 0.137173 -0.098923 2.27255 8.14505 8.06134 -0.065860 -0.089201 -0.009807 6.28884 5.00361 1.45500 0.026445 -0.108532 0.027764 5.83130 12.84889 9.51913 -0.007833 0.112703 -0.020276 8.59173 13.33868 7.91079 -0.018230 -0.010008 0.055688 8.70770 2.51293 8.05923 0.079312 0.031950 0.034050 4.24515 10.51156 8.21007 0.089331 0.009252 -0.022008 3.72507 5.32673 7.93532 -0.042532 0.057664 0.108692 -0.26209 5.59359 2.06165 0.020465 -0.088481 0.042447 0.22054 10.46897 1.89420 0.070870 -0.016065 0.085349 4.61075 2.97203 1.88788 0.018360 0.076093 -0.053078 4.50966 13.00966 2.25014 0.018760 -0.014056 -0.051581 1.97180 8.14012 5.70250 0.013924 -0.027003 0.007562 8.18727 8.55358 6.84790 -0.027017 0.030636 -0.036899 2.97212 14.47845 6.36042 0.003402 -0.016235 0.000481 2.66809 2.01273 6.47390 -0.007170 -0.001312 -0.076427 6.69480 -0.02771 5.04914 -0.000345 0.014066 -0.038402 0.62178 0.09585 3.12224 0.010051 0.035593 -0.050986 5.75812 6.19657 3.51094 0.027229 -0.075652 -0.056283 5.29986 9.63179 3.63164 0.018313 -0.060550 0.010268 4.29093 11.87745 8.84558 -0.036415 -0.151739 -0.054235 4.70703 4.60037 8.74217 -0.104402 0.030940 -0.019998 8.97475 11.97029 8.35859 -0.049246 0.030395 0.015792 9.39698 3.77172 8.58663 -0.066484 0.011593 0.016534 7.12760 13.57075 8.26030 0.054546 0.022681 0.019923 7.38368 2.31613 8.61734 -0.036825 -0.000798 0.048615 9.39752 14.39343 8.52362 -0.053209 -0.038116 -0.030435 0.09062 1.43529 8.38956 0.059850 0.013322 0.048251 5.28376 9.62984 8.79286 -0.000041 0.059491 0.012604 3.62983 6.77191 8.37032 0.030594 -0.020807 -0.005788 2.88733 9.92504 8.48542 -0.018003 0.109205 0.054573 2.33692 4.74558 8.17456 -0.000281 -0.040606 0.014875 8.67564 13.42489 6.41361 -0.018556 -0.022410 -0.055613 8.63272 2.61659 6.55945 -0.025898 0.015297 -0.041057 4.43946 10.64633 6.74895 -0.002066 0.046879 0.031160 4.05406 5.29084 6.49319 0.031657 -0.006870 0.047736 0.52309 7.63028 8.84768 -0.022717 0.015079 -0.017394 2.89564 7.38549 -0.22829 -0.120753 0.029243 0.000522 7.44156 11.03249 5.24658 -0.018613 -0.032992 -0.026854 7.35406 5.11946 5.82461 0.041807 -0.092864 0.097951 2.30140 15.29697 9.29989 -0.040953 -0.108738 -0.128411 2.55704 1.76840 9.91026 -0.016121 0.066726 -0.045009 6.91768 11.27449 10.13537 0.069259 -0.007256 -0.067029 7.27886 5.58227 8.40794 0.006967 0.016510 -0.056791 0.58613 11.10051 6.12920 0.017938 0.001958 -0.053817 0.63340 5.18518 6.04780 -0.041026 -0.089556 -0.086616 3.15326 7.54975 2.71645 0.059177 -0.046552 -0.031600 4.28824 4.37101 1.38360 -0.020981 0.045568 -0.013470 3.60349 11.82758 1.91714 -0.015592 0.003614 0.009138 8.35667 4.74514 1.34675 0.032180 0.046193 -0.109865 8.51823 10.01185 1.42005 0.161721 -0.005127 0.023540 1.16409 5.29907 1.73110 0.031221 0.111044 -0.077213 0.65252 11.71159 1.18694 -0.029574 -0.134426 0.050657 9.17679 7.04102 1.61534 0.051587 0.006696 0.006578 1.28640 9.41451 1.69731 -0.097116 0.050271 -0.037764 3.99683 1.90987 1.10272 -0.032776 -0.006326 0.010886 3.77508 14.15760 1.56403 0.026756 0.019478 0.011899 6.15544 2.96439 1.71812 0.136684 0.015711 0.042192 5.87779 12.83349 1.75231 -0.059448 0.025657 0.008496 9.09505 5.49626 3.52154 0.077178 0.110581 0.143802 0.17707 10.74446 3.37805 -0.017948 0.005790 -0.070794 4.30300 2.85383 3.33126 0.017006 -0.024239 -0.011874 4.48221 13.24945 3.71142 0.004780 0.013853 -0.024923 8.16877 1.21064 0.31523 0.026995 0.033844 0.007080 4.91570 -1.50034 9.97352 -0.080381 0.018418 -0.031742 0.82371 2.91148 4.25249 0.034926 0.039394 -0.022818 1.08933 13.42515 4.13605 0.040208 -0.040058 0.016258 6.51749 6.69236 0.34622 0.036559 -0.088994 0.002071 5.70235 9.19756 0.56431 -0.028609 -0.147525 -0.053478 1.41783 0.83155 -0.10205 -0.055052 0.082802 0.108743 0.99528 14.41982 0.42003 -0.062073 -0.028097 -0.002259 7.52111 2.76674 4.02407 -0.001908 -0.017735 -0.039173 7.82029 13.37532 3.58946 -0.061778 0.020398 -0.045582 5.20321 0.18334 7.94625 -0.042265 -0.039352 0.037465 -0.25992 7.93914 8.27778 0.022671 -0.087881 0.067573 0.30539 6.73949 9.17357 0.001562 0.020001 -0.028541 3.66658 7.98468 -0.31582 -0.113137 -0.004783 0.122566 3.11551 6.56145 -0.69820 -0.001834 -0.003902 0.113703 6.72200 10.67603 4.65514 -0.022412 -0.007315 0.012482 6.68355 5.52577 5.23526 -0.025975 0.029131 0.023936 7.61162 10.33186 5.93318 0.021241 -0.017810 0.010122 7.27500 5.40587 6.79593 0.021051 0.013590 0.075995 2.60790 15.11936 8.36457 -0.126240 0.001845 0.105987 2.42411 0.77718 9.69690 0.015917 -0.095360 0.053596 1.36836 14.95279 9.27276 0.139076 0.028094 -0.014884 2.54777 1.87920 10.87149 0.045583 0.014603 0.007322 7.77924 11.30834 9.64281 0.036307 0.074173 -0.002056 7.98295 4.95103 8.69146 0.010188 -0.011435 -0.068835 6.42611 10.48697 9.75107 -0.056351 -0.032805 -0.000778 6.42499 5.20760 8.73623 -0.042520 0.011120 0.000340 0.55559 10.12254 6.05869 0.001775 -0.004324 0.032479 0.45933 6.14586 6.02866 0.051063 0.058368 -0.030725 0.27413 11.32025 7.05446 -0.017676 0.007245 0.008855 1.15207 5.01400 6.87486 0.023571 0.009053 0.043093 3.45202 8.43235 3.05411 0.058918 -0.211494 -0.016838 3.97457 6.98875 2.79380 -0.058157 0.183171 -0.027614 7.56540 1.81644 0.79388 -0.029079 0.015676 0.013499 7.64931 0.39639 0.20671 0.015575 0.027465 -0.027333 5.11467 -0.79381 9.26820 0.059066 0.010675 0.011564 3.92669 -1.47647 10.01306 0.040889 -0.040258 0.012069 1.43211 2.59087 4.97426 -0.020965 -0.037200 0.009970 1.73478 13.69288 4.85124 0.002159 0.003133 0.012711 0.66221 2.09891 3.69909 -0.037710 0.010715 0.044480 0.82238 14.32406 3.74729 -0.005469 -0.051907 -0.019957 6.13960 7.61328 0.54906 -0.046948 0.080213 -0.073636 5.42997 9.53705 1.45317 -0.020104 -0.063029 0.134208 7.48516 6.84910 0.32481 0.029804 0.038613 0.021911 6.53542 9.68589 0.39978 -0.005724 0.019360 -0.015636 0.54604 1.18951 0.20061 0.120034 -0.039423 -0.066081 0.12684 14.50150 0.85451 -0.010899 -0.008671 -0.048528 2.12414 1.26294 0.42822 -0.065948 0.000573 -0.082733 1.26925 15.40189 0.22606 0.037698 0.005007 0.004596 7.43240 1.81363 4.29267 -0.008458 0.064942 -0.009297 7.59718 14.28931 3.89117 0.006131 -0.006814 0.001220 7.03723 2.84535 3.15518 0.007939 -0.030094 0.045305 7.13564 13.13373 2.89786 0.035971 -0.018549 0.003138 6.10837 0.12110 7.58262 0.036406 -0.017325 -0.029638 4.62307 -0.20916 7.24998 -0.006816 0.020097 0.047637 ----------------------------------------------------------------------------------- total drift: 0.050688 -0.038365 -0.094455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9949756556 eV energy without entropy= -679.9949756556 energy(sigma->0) = -679.99497566 d Force = 0.2205257E-01[ 0.140E-01, 0.301E-01] d Energy = 0.2226825E-01-0.216E-03 d Force = 0.1523750E+02[ 0.153E+02, 0.152E+02] d Ewald = 0.1523752E+02-0.210E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022268 1 .order -0.022053 -0.030058 -0.014048 (g-gl).g = 0.998E-01 g.g = 0.961E-01 gl.gl = 0.122E+00 g(Force) = 0.961E-01 g(Stress)= 0.000E+00 ortho =-0.681E-02 gamma = 0.81483 trial = 0.33177 opt step = 0.62287 (harmonic = 0.62287) maximal distance =0.03556490 next E = -680.000923 (d E = -0.02822) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8205236E-02 (-0.7917828E+00) number of electron 559.9999984 magnetization augmentation part 34.7813480 magnetization free energy = -0.670519160472E+03 energy without entropy= -0.670519160472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1705009E-01 (-0.1881936E-01) number of electron 559.9999984 magnetization augmentation part 34.7797177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 0.9117 free energy = -0.670536210557E+03 energy without entropy= -0.670536210557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9147289E-03 (-0.3884140E-03) number of electron 559.9999984 magnetization augmentation part 34.7798603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0550 1.9054 free energy = -0.670535295828E+03 energy without entropy= -0.670535295828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1926144E-03 (-0.3579973E-03) number of electron 559.9999984 magnetization augmentation part 34.7805724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.1134 0.9531 0.9531 free energy = -0.670535103214E+03 energy without entropy= -0.670535103214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1450854E-04 (-0.6970128E-04) number of electron 559.9999984 magnetization augmentation part 34.7805724 magnetization free energy = -0.670535088705E+03 energy without entropy= -0.670535088705E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9956 2 -38.9167 3 -38.4252 4 -38.5642 5 -38.3113 6 -38.5532 7 -38.7106 8 -38.5197 9 -42.7618 10 -42.5965 11 -43.2527 12 -43.2162 13 -43.9637 14 -43.3157 15 -43.5396 16 -43.2569 17 -98.2389 18 -98.0559 19 -98.1835 20 -98.3931 21 -98.9437 22 -98.3734 23 -98.0175 24 -97.8651 25 -97.3449 26 -96.8515 27 -96.7365 28 -97.1921 29 -96.6354 30 -96.5196 31 -97.7422 32 -96.9103 33 -78.0337 34 -77.7256 35 -77.7316 36 -77.8773 37 -78.1039 38 -77.4656 39 -77.5599 40 -77.6401 41 -77.5244 42 -78.1911 43 -77.9819 44 -78.2919 45 -77.9324 46 -77.8170 47 -77.5599 48 -77.8416 49 -79.3603 50 -80.3781 51 -78.7984 52 -78.4679 53 -78.5834 54 -79.0335 55 -78.7332 56 -77.9746 57 -78.6859 58 -78.9342 59 -79.5083 60 -77.6984 61 -77.5883 62 -78.6288 63 -77.5765 64 -78.4517 65 -78.0965 66 -78.5908 67 -78.0697 68 -77.5106 69 -77.5403 70 -77.9357 71 -77.4534 72 -78.5435 73 -77.9828 74 -77.5385 75 -77.4303 76 -77.7846 77 -78.8077 78 -78.6051 79 -78.8402 80 -79.1572 81 -78.6605 82 -77.9152 83 -78.4680 84 -78.3349 85 -78.5220 86 -78.5475 87 -41.9787 88 -43.2572 89 -43.8566 90 -44.0860 91 -42.1458 92 -42.2884 93 -42.1095 94 -41.3420 95 -41.8102 96 -41.6243 97 -41.7827 98 -43.2021 99 -42.0717 100 -41.5770 101 -41.7720 102 -41.4055 103 -42.3927 104 -42.7319 105 -41.7450 106 -42.2451 107 -42.7804 108 -42.8176 109 -41.4616 110 -41.9488 111 -41.5946 112 -42.2937 113 -42.0308 114 -42.1846 115 -41.8396 116 -41.7837 117 -41.9381 118 -41.9083 119 -42.9125 120 -42.3434 121 -41.3366 122 -42.5305 123 -41.4924 124 -40.7753 125 -41.7243 126 -42.0453 127 -41.5824 128 -41.5006 129 -42.2950 130 -42.0452 E-fermi : -3.5603 XC(G=0): -4.1884 alpha+bet : -3.3226 Fermi energy: -3.5602764196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7294 2.00000 2 -31.6459 2.00000 3 -31.4439 2.00000 4 -31.2867 2.00000 5 -31.2674 2.00000 6 -31.2627 2.00000 7 -31.1744 2.00000 8 -31.0536 2.00000 9 -27.3864 2.00000 10 -26.7235 2.00000 11 -26.6281 2.00000 12 -26.5668 2.00000 13 -26.5608 2.00000 14 -26.5172 2.00000 15 -26.3586 2.00000 16 -26.3034 2.00000 17 -24.9414 2.00000 18 -24.0808 2.00000 19 -23.8843 2.00000 20 -23.8599 2.00000 21 -23.7211 2.00000 22 -23.6485 2.00000 23 -23.5460 2.00000 24 -23.5049 2.00000 25 -23.4109 2.00000 26 -23.4087 2.00000 27 -23.3756 2.00000 28 -23.3092 2.00000 29 -23.2663 2.00000 30 -23.2044 2.00000 31 -23.1702 2.00000 32 -23.1666 2.00000 33 -23.1324 2.00000 34 -23.0880 2.00000 35 -23.0753 2.00000 36 -22.9570 2.00000 37 -22.9537 2.00000 38 -22.8585 2.00000 39 -22.6677 2.00000 40 -22.6054 2.00000 41 -22.5940 2.00000 42 -22.5547 2.00000 43 -22.5335 2.00000 44 -22.5076 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----------------------------------------------------------------------------------------------- 0.572E+02 0.210E+02 -.422E+02 0.782E-13 0.355E-12 0.187E-11 -.571E+02 -.211E+02 0.421E+02 -.212E-01 0.531E-01 -.140E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17727 8.34535 3.77264 0.002499 0.022125 0.002085 5.25177 7.92534 6.34923 0.003333 0.020164 0.016929 5.75605 13.11178 5.94309 -0.022150 0.005760 0.010283 5.68176 2.82717 6.43840 -0.016182 -0.010420 0.025053 0.13546 -0.07028 6.16394 -0.007064 0.034469 0.028590 3.79964 0.07966 3.58555 -0.010829 -0.014831 -0.007234 2.73704 4.91380 4.12146 0.030603 0.022434 -0.017042 2.85980 11.15095 4.61926 -0.028416 -0.008609 -0.008970 9.06910 12.19909 4.72821 0.002199 -0.003491 -0.008379 8.83408 3.97565 5.03185 0.014707 0.003041 0.009434 2.08921 13.02789 1.27763 -0.013162 0.070142 -0.002445 1.69372 2.87114 8.49637 -0.015827 -0.048614 0.011465 1.62046 7.48137 1.42892 -0.002722 0.156819 -0.092001 2.27228 8.14388 8.06413 -0.084047 -0.069191 -0.010390 6.29347 5.00508 1.45424 0.009798 -0.123920 0.033226 5.83098 12.85061 9.52043 -0.004156 0.110850 -0.031557 8.58998 13.34079 7.90755 0.020337 -0.085543 0.224718 8.70983 2.51470 8.06038 -0.084093 -0.115376 -0.020949 4.24389 10.51356 8.21329 0.082078 -0.065611 -0.151980 3.72529 5.32725 7.93565 -0.101346 0.005241 0.244355 -0.25895 5.59652 2.06420 0.030761 -0.047689 -0.086539 0.21986 10.47192 1.89290 0.039482 -0.127293 0.066780 4.61331 2.97182 1.88640 0.110302 0.225662 -0.027932 4.50802 13.00750 2.24999 -0.007287 0.071897 -0.034074 1.97091 8.13795 5.70547 0.014207 -0.028397 0.000608 8.18560 8.55614 6.85034 -0.020393 0.024253 -0.032651 2.96959 14.47927 6.36207 0.009939 -0.018241 -0.004087 2.67042 2.01212 6.47371 -0.018845 0.005622 -0.080067 6.69283 -0.02895 5.05012 0.000645 0.017534 -0.042215 0.62171 0.09331 3.12154 0.009063 0.049785 -0.053950 5.76275 6.19391 3.51292 0.025288 -0.074165 -0.060701 5.29503 9.63124 3.63017 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3.89013 -0.017310 0.102963 0.037772 7.03838 2.84511 3.15598 0.005011 -0.033585 0.047736 7.13506 13.13270 2.89571 0.114401 0.008040 0.084063 6.10866 0.12148 7.58211 0.076990 -0.023931 -0.048069 4.62308 -0.21180 7.25141 0.011554 0.033423 0.061664 ----------------------------------------------------------------------------------- total drift: 0.102878 0.000450 -0.062873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0005197715 eV energy without entropy= -680.0005197715 energy(sigma->0) = -680.00051977 d Force = 0.5606901E-02[-0.111E-02, 0.123E-01] d Energy = 0.5544116E-02 0.628E-04 d Force = 0.1349065E+02[ 0.135E+02, 0.134E+02] d Ewald = 0.1349068E+02-0.284E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6833248E-03 (-0.1346945E+01) number of electron 560.0000012 magnetization augmentation part 34.7853168 magnetization free energy = -0.670535786538E+03 energy without entropy= -0.670535786538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2816318E-01 (-0.3108282E-01) number of electron 560.0000012 magnetization augmentation part 34.7833841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.670563949716E+03 energy without entropy= -0.670563949716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1518145E-02 (-0.6699770E-03) number of electron 560.0000012 magnetization augmentation part 34.7833354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0419 1.7772 free energy = -0.670562431571E+03 energy without entropy= -0.670562431571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3846629E-03 (-0.5174301E-03) number of electron 560.0000012 magnetization augmentation part 34.7841149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.0504 0.9503 0.9503 free energy = -0.670562046908E+03 energy without entropy= -0.670562046908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3675530E-05 (-0.9810295E-04) number of electron 560.0000012 magnetization augmentation part 34.7841149 magnetization free energy = -0.670562043232E+03 energy without entropy= -0.670562043232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9930 2 -38.9202 3 -38.4216 4 -38.5521 5 -38.3074 6 -38.5445 7 -38.7069 8 -38.5178 9 -42.7601 10 -42.5914 11 -43.2510 12 -43.2215 13 -43.9596 14 -43.3294 15 -43.5343 16 -43.2642 17 -98.2345 18 -98.0634 19 -98.1717 20 -98.3938 21 -98.9441 22 -98.3508 23 -98.0190 24 -97.8521 25 -97.3508 26 -96.8505 27 -96.7258 28 -97.1804 29 -96.6296 30 -96.5155 31 -97.7353 32 -96.9333 33 -78.0203 34 -77.7387 35 -77.7504 36 -77.8902 37 -78.1056 38 -77.4678 39 -77.5653 40 -77.6538 41 -77.5269 42 -78.2157 43 -77.9538 44 -78.3002 45 -77.8964 46 -77.8140 47 -77.5711 48 -77.8085 49 -79.3794 50 -80.3793 51 -78.8036 52 -78.4457 53 -78.6073 54 -79.0332 55 -78.7282 56 -77.9893 57 -78.6845 58 -78.9234 59 -79.5140 60 -77.7262 61 -77.5806 62 -78.6468 63 -77.5520 64 -78.4495 65 -78.0673 66 -78.5677 67 -78.0704 68 -77.4841 69 -77.5337 70 -77.9445 71 -77.4394 72 -78.5379 73 -77.9760 74 -77.5275 75 -77.4106 76 -77.7796 77 -78.8246 78 -78.6047 79 -78.8373 80 -79.1146 81 -78.6754 82 -77.9187 83 -78.4722 84 -78.3317 85 -78.5248 86 -78.5422 87 -42.0146 88 -43.2612 89 -43.8818 90 -44.0806 91 -42.1681 92 -42.2405 93 -42.1075 94 -41.3263 95 -41.8664 96 -41.5973 97 -41.8525 98 -43.1989 99 -42.0747 100 -41.5896 101 -41.7575 102 -41.4111 103 -42.3962 104 -42.6762 105 -41.7256 106 -42.2163 107 -42.7969 108 -42.8662 109 -41.4570 110 -41.9293 111 -41.6110 112 -42.3227 113 -42.0233 114 -42.1829 115 -41.8434 116 -41.7789 117 -41.8479 118 -41.8676 119 -42.8879 120 -42.3362 121 -41.3794 122 -42.5315 123 -41.5387 124 -40.7788 125 -41.7356 126 -42.0335 127 -41.5923 128 -41.5324 129 -42.2565 130 -42.0556 E-fermi : -3.5543 XC(G=0): -4.1815 alpha+bet : -3.3226 Fermi energy: -3.5542830164 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17500 8.34715 3.77290 0.002498 0.020487 -0.002105 5.25146 7.92739 6.35091 0.001944 0.013273 0.015874 5.75435 13.11324 5.94298 -0.024858 0.005320 0.006791 5.68226 2.82792 6.44407 -0.018381 -0.010361 0.015605 0.13193 -0.06850 6.16073 -0.001011 0.027161 0.026580 3.79970 0.08186 3.58273 -0.006933 -0.016014 -0.010108 2.73794 4.91183 4.12289 0.033926 0.019553 -0.009046 2.85708 11.15213 4.62081 -0.025230 -0.011540 -0.008827 9.06889 12.19910 4.72600 -0.001841 -0.004489 0.001727 8.83437 3.97825 5.03135 0.001560 -0.012507 0.010007 2.08659 13.03043 1.27893 -0.021015 0.062614 0.000573 1.69167 2.86977 8.49735 0.013817 -0.046721 -0.006975 1.62256 7.48627 1.42910 0.009901 0.172746 -0.077096 2.27037 8.14113 8.06737 -0.065576 -0.011917 -0.003095 6.29938 5.00458 1.45393 0.017867 -0.100364 0.027762 5.83051 12.85482 9.52143 -0.027652 0.056784 -0.056245 8.58820 13.34180 7.90779 -0.012016 -0.041158 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0.011903 0.014616 ----------------------------------------------------------------------------------- total drift: 0.080210 0.016644 -0.050005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0243497106 eV energy without entropy= -680.0243497106 energy(sigma->0) = -680.02434971 d Force = 0.2413240E-01[ 0.138E-01, 0.345E-01] d Energy = 0.2382994E-01 0.302E-03 d Force = 0.1540696E+02[ 0.155E+02, 0.153E+02] d Ewald = 0.1540692E+02 0.422E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023830 1 .order -0.024132 -0.034504 -0.013760 (g-gl).g = 0.886E-01 g.g = 0.920E-01 gl.gl = 0.961E-01 g(Force) = 0.920E-01 g(Stress)= 0.000E+00 ortho =-0.382E-02 gamma = 0.92201 trial = 0.38999 opt step = 0.64868 (harmonic = 0.64868) maximal distance =0.03525388 next E = -680.029216 (d E = -0.02870) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4823400E-02 (-0.5924791E+00) number of electron 560.0000016 magnetization augmentation part 34.7865241 magnetization free energy = -0.670557223507E+03 energy without entropy= -0.670557223507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1241442E-01 (-0.1369456E-01) number of electron 560.0000016 magnetization augmentation part 34.7850047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.670569637927E+03 energy without entropy= -0.670569637927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6455790E-03 (-0.2911185E-03) number of electron 560.0000016 magnetization augmentation part 34.7853516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 1.0344 1.8145 free energy = -0.670568992348E+03 energy without entropy= -0.670568992348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1342091E-03 (-0.2277468E-03) number of electron 560.0000016 magnetization augmentation part 34.7859907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.0707 0.9559 0.9559 free energy = -0.670568858138E+03 energy without entropy= -0.670568858138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9052172E-05 (-0.4367409E-04) number of electron 560.0000016 magnetization augmentation part 34.7859907 magnetization free energy = -0.670568867191E+03 energy without entropy= -0.670568867191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9896 2 -38.9225 3 -38.4177 4 -38.5427 5 -38.3038 6 -38.5357 7 -38.7027 8 -38.5149 9 -42.7563 10 -42.5867 11 -43.2462 12 -43.2266 13 -43.9559 14 -43.3399 15 -43.5292 16 -43.2700 17 -98.2327 18 -98.0683 19 -98.1659 20 -98.3962 21 -98.9413 22 -98.3356 23 -98.0172 24 -97.8404 25 -97.3540 26 -96.8501 27 -96.7180 28 -97.1723 29 -96.6239 30 -96.5104 31 -97.7299 32 -96.9473 33 -78.0125 34 -77.7482 35 -77.7618 36 -77.8998 37 -78.1078 38 -77.4696 39 -77.5692 40 -77.6643 41 -77.5288 42 -78.2331 43 -77.9363 44 -78.3072 45 -77.8746 46 -77.8119 47 -77.5773 48 -77.7873 49 -79.3931 50 -80.3796 51 -78.8059 52 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----------------------------------------------------------------------------------------------- 0.563E+02 0.241E+02 -.421E+02 0.639E-13 -.636E-12 0.751E-12 -.562E+02 -.241E+02 0.416E+02 -.108E-01 0.266E-01 0.419E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17350 8.34833 3.77307 0.003594 0.019606 -0.004958 5.25125 7.92875 6.35203 0.000368 0.007586 0.017385 5.75322 13.11422 5.94291 -0.026451 0.007237 0.004774 5.68260 2.82842 6.44783 -0.020517 -0.010809 0.012907 0.12959 -0.06731 6.15860 0.004879 0.021924 0.028608 3.79973 0.08332 3.58086 -0.004620 -0.019700 -0.009306 2.73854 4.91052 4.12384 0.037763 0.019681 -0.007887 2.85527 11.15290 4.62183 -0.025823 -0.013258 -0.008715 9.06875 12.19911 4.72453 -0.004455 -0.004612 0.005605 8.83456 3.97998 5.03102 -0.006651 -0.018126 0.010862 2.08484 13.03212 1.27979 -0.026544 0.050753 0.005760 1.69030 2.86887 8.49799 0.036817 -0.046147 -0.018858 1.62394 7.48951 1.42921 0.018426 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0.002180 7.04089 2.84357 3.15911 -0.033858 -0.028084 -0.014918 7.13744 13.13082 2.89394 0.000106 -0.023696 -0.024901 6.11168 0.12153 7.57954 -0.129534 -0.016176 0.027375 4.62347 -0.21620 7.25629 -0.046938 -0.002554 -0.017007 ----------------------------------------------------------------------------------- total drift: 0.059133 0.021806 -0.082545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0291256941 eV energy without entropy= -680.0291256941 energy(sigma->0) = -680.02912569 d Force = 0.4872693E-02[ 0.618E-03, 0.913E-02] d Energy = 0.4775983E-02 0.967E-04 d Force = 0.1035586E+02[ 0.104E+02, 0.103E+02] d Ewald = 0.1035586E+02-0.219E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1477997E-03 (-0.1124117E+01) number of electron 560.0000009 magnetization augmentation part 34.7815176 magnetization free energy = -0.670569005938E+03 energy without entropy= -0.670569005938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2399355E-01 (-0.2689648E-01) number of electron 560.0000009 magnetization augmentation part 34.7844118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 free energy = -0.670592999493E+03 energy without entropy= -0.670592999493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1612308E-02 (-0.6117590E-03) number of electron 560.0000009 magnetization augmentation part 34.7824773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 1.0610 1.7878 free energy = -0.670591387185E+03 energy without entropy= -0.670591387185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3709028E-03 (-0.4835038E-03) number of electron 560.0000009 magnetization augmentation part 34.7805288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.1901 0.9864 0.9864 free energy = -0.670591016282E+03 energy without entropy= -0.670591016282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2367138E-05 (-0.9881551E-04) number of electron 560.0000009 magnetization augmentation part 34.7805288 magnetization free energy = -0.670591018649E+03 energy without entropy= -0.670591018649E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9877 2 -38.9246 3 -38.4230 4 -38.5465 5 -38.3158 6 -38.5415 7 -38.7035 8 -38.5172 9 -42.7631 10 -42.5974 11 -43.2427 12 -43.2269 13 -43.9410 14 -43.3609 15 -43.5049 16 -43.2570 17 -98.2318 18 -98.0903 19 -98.1538 20 -98.3823 21 -98.9460 22 -98.3303 23 -98.0224 24 -97.8513 25 -97.3634 26 -96.8421 27 -96.7304 28 -97.1747 29 -96.6332 30 -96.5143 31 -97.7238 32 -96.9678 33 -77.9694 34 -77.7041 35 -77.7644 36 -77.8567 37 -78.1013 38 -77.5139 39 -77.5535 40 -77.6823 41 -77.5116 42 -78.2090 43 -77.9572 44 -78.3185 45 -77.8979 46 -77.8592 47 -77.5815 48 -77.8066 49 -79.4215 50 -80.3823 51 -78.8102 52 -78.4280 53 -78.6321 54 -79.0393 55 -78.6962 56 -78.0036 57 -78.6889 58 -78.9244 59 -79.5052 60 -77.7296 61 -77.5616 62 -78.6416 63 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0.00000 301 3.2847 0.00000 302 3.2941 0.00000 303 3.3160 0.00000 304 3.3452 0.00000 305 3.3904 0.00000 306 3.4183 0.00000 307 3.4608 0.00000 308 3.5179 0.00000 309 3.5471 0.00000 310 3.5881 0.00000 311 3.6450 0.00000 312 3.6508 0.00000 313 3.6736 0.00000 314 3.7000 0.00000 315 3.7131 0.00000 316 3.7564 0.00000 317 3.8069 0.00000 318 3.8531 0.00000 319 3.8782 0.00000 320 3.9260 0.00000 321 3.9668 0.00000 322 3.9756 0.00000 323 4.0351 0.00000 324 4.0683 0.00000 325 4.1046 0.00000 326 4.1315 0.00000 327 4.1638 0.00000 328 4.1958 0.00000 329 4.2259 0.00000 330 4.2568 0.00000 331 4.2818 0.00000 332 4.2824 0.00000 333 4.3051 0.00000 334 4.3228 0.00000 335 4.3494 0.00000 336 4.3823 0.00000 337 4.4111 0.00000 338 4.4251 0.00000 339 4.4353 0.00000 340 4.4537 0.00000 341 4.5038 0.00000 342 4.5267 0.00000 343 4.5504 0.00000 344 4.5814 0.00000 345 4.5949 0.00000 346 4.6130 0.00000 347 4.6407 0.00000 348 4.6576 0.00000 349 4.6790 0.00000 350 4.6971 0.00000 351 4.7141 0.00000 352 4.7291 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17160 8.35031 3.77319 0.001998 0.020297 -0.004789 5.25099 7.93069 6.35386 0.000136 0.005190 0.026158 5.75117 13.11564 5.94292 -0.024010 -0.000885 0.014746 5.68261 2.82884 6.45302 -0.027041 -0.013951 0.015612 0.12664 -0.06530 6.15643 0.008913 0.016385 0.023380 3.79968 0.08481 3.57821 -0.006747 -0.015994 -0.007135 2.74013 4.90922 4.12492 0.042926 0.018865 -0.010641 2.85236 11.15364 4.62298 -0.025508 -0.020836 -0.008824 9.06848 12.19901 4.72273 -0.014081 -0.013435 -0.000718 8.83468 3.98186 5.03082 -0.010791 -0.002718 0.006753 2.08200 13.03541 1.28104 -0.031703 0.035554 0.009811 1.68930 2.86670 8.49844 0.035674 -0.020789 -0.022927 1.62615 7.49773 1.42793 0.021494 0.163193 -0.068718 2.26639 8.13752 8.07240 -0.018197 0.050599 0.009842 6.30887 5.00199 1.45398 0.022971 -0.052731 0.011571 5.82902 12.86176 9.52140 -0.044836 -0.026768 -0.078365 8.58467 13.34310 7.90467 -0.037844 0.054506 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0.043428 0.057954 ----------------------------------------------------------------------------------- total drift: 0.042517 0.020308 -0.083020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0511933600 eV energy without entropy= -680.0511933600 energy(sigma->0) = -680.05119336 d Force = 0.2234421E-01[ 0.931E-02, 0.354E-01] d Energy = 0.2206767E-01 0.277E-03 d Force = 0.2803044E+02[ 0.281E+02, 0.279E+02] d Ewald = 0.2803017E+02 0.272E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022068 1 .order -0.022344 -0.035377 -0.009312 (g-gl).g = 0.705E-01 g.g = 0.783E-01 gl.gl = 0.920E-01 g(Force) = 0.783E-01 g(Stress)= 0.000E+00 ortho = 0.239E-02 gamma = 0.76590 trial = 0.44172 opt step = 0.59952 (harmonic = 0.59952) maximal distance =0.02633558 next E = -680.053133 (d E = -0.02401) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1228161E-02 (-0.1433600E+00) number of electron 560.0000004 magnetization augmentation part 34.7793909 magnetization free energy = -0.670589788121E+03 energy without entropy= -0.670589788121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3108379E-02 (-0.3451737E-02) number of electron 560.0000004 magnetization augmentation part 34.7803536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 0.9285 free energy = -0.670592896500E+03 energy without entropy= -0.670592896500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1821040E-03 (-0.7549909E-04) number of electron 560.0000004 magnetization augmentation part 34.7798837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 1.0425 1.8467 free energy = -0.670592714396E+03 energy without entropy= -0.670592714396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6424649E-05 (-0.5871796E-04) number of electron 560.0000004 magnetization augmentation part 34.7798837 magnetization free energy = -0.670592707971E+03 energy without entropy= -0.670592707971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9869 2 -38.9250 3 -38.4263 4 -38.5498 5 -38.3228 6 -38.5463 7 -38.7045 8 -38.5189 9 -42.7667 10 -42.6031 11 -43.2424 12 -43.2281 13 -43.9345 14 -43.3685 15 -43.4953 16 -43.2498 17 -98.2316 18 -98.0978 19 -98.1490 20 -98.3782 21 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0.54747 1.20785 0.19230 0.048420 -0.002648 -0.037243 0.11047 14.49158 0.82423 0.079462 -0.003810 -0.088034 2.12063 1.27569 0.43265 -0.005234 0.030710 -0.049403 1.25924 15.41513 0.22932 0.056208 0.014615 -0.000243 7.43458 1.81266 4.29702 -0.012569 0.036980 0.014872 7.59814 14.28366 3.88856 -0.003405 -0.062784 -0.041352 7.04169 2.84166 3.16089 -0.025651 -0.005724 -0.008537 7.13913 13.12881 2.89196 -0.098659 -0.045395 -0.118296 6.11007 0.12110 7.57852 0.038503 -0.032285 -0.038375 4.62238 -0.21938 7.25925 0.037743 0.060546 0.084184 ----------------------------------------------------------------------------------- total drift: 0.027196 -0.095491 -0.068997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0528637568 eV energy without entropy= -680.0528637568 energy(sigma->0) = -680.05286376 d Force = 0.1363865E-02[-0.599E-03, 0.333E-02] d Energy = 0.1670397E-02-0.307E-03 d Force = 0.1005302E+02[ 0.101E+02, 0.100E+02] d Ewald = 0.1005301E+02 0.104E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1258492E-02 (-0.1033350E+01) number of electron 559.9999998 magnetization augmentation part 34.7738614 magnetization free energy = -0.670591455904E+03 energy without entropy= -0.670591455904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2229388E-01 (-0.2546955E-01) number of electron 559.9999998 magnetization augmentation part 34.7780695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 0.9334 free energy = -0.670613749782E+03 energy without entropy= -0.670613749782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1409546E-02 (-0.6034701E-03) number of electron 559.9999998 magnetization augmentation part 34.7754252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 1.0781 1.6801 free energy = -0.670612340235E+03 energy without entropy= -0.670612340235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2678720E-03 (-0.4440265E-03) number of electron 559.9999998 magnetization augmentation part 34.7730380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.0488 1.0026 1.0026 free energy = -0.670612072363E+03 energy without entropy= -0.670612072363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1533695E-04 (-0.8835380E-04) number of electron 559.9999998 magnetization augmentation part 34.7730380 magnetization free energy = -0.670612057027E+03 energy without entropy= -0.670612057027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9810 2 -38.9194 3 -38.4301 4 -38.5477 5 -38.3336 6 -38.5464 7 -38.6998 8 -38.5175 9 -42.7767 10 -42.6014 11 -43.2386 12 -43.2436 13 -43.9085 14 -43.3687 15 -43.4781 16 -43.2504 17 -98.2365 18 -98.1086 19 -98.1551 20 -98.3753 21 -98.9321 22 -98.3418 23 -98.0239 24 -97.8676 25 -97.3647 26 -96.8398 27 -96.7415 28 -97.1790 29 -96.6402 30 -96.5130 31 -97.7122 32 -96.9929 33 -77.9881 34 -77.7227 35 -77.7450 36 -77.8748 37 -78.1121 38 -77.5006 39 -77.5545 40 -77.7206 41 -77.5139 42 -78.1851 43 -77.9624 44 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0.053390 -0.007064 7.04165 2.84023 3.16191 0.006927 0.009688 0.035611 7.13802 13.12641 2.88791 0.024221 0.010400 0.012506 6.10984 0.12006 7.57695 0.026473 -0.027251 -0.029424 4.62250 -0.22017 7.26319 -0.011649 0.030016 0.035152 ----------------------------------------------------------------------------------- total drift: 0.074091 -0.076442 -0.045126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0720752549 eV energy without entropy= -680.0720752549 energy(sigma->0) = -680.07207525 d Force = 0.1872653E-01[ 0.866E-02, 0.288E-01] d Energy = 0.1921150E-01-0.485E-03 d Force = 0.2777428E+02[ 0.279E+02, 0.277E+02] d Ewald = 0.2777434E+02-0.616E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019211 1 .order -0.018727 -0.028795 -0.008658 (g-gl).g = 0.676E-01 g.g = 0.641E-01 gl.gl = 0.783E-01 g(Force) = 0.641E-01 g(Stress)= 0.000E+00 ortho =-0.379E-02 gamma = 0.86341 trial = 0.47328 opt step = 0.64335 (harmonic = 0.67676) maximal distance =0.02367979 next E = -680.073653 (d E = -0.02079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1002360E-02 (-0.1328989E+00) number of electron 559.9999998 magnetization augmentation part 34.7717126 magnetization free energy = -0.670611070003E+03 energy without entropy= -0.670611070003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2902784E-02 (-0.3264402E-02) number of electron 559.9999998 magnetization augmentation part 34.7731210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.670613972788E+03 energy without entropy= -0.670613972788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1539473E-03 (-0.7297232E-04) number of electron 559.9999998 magnetization augmentation part 34.7724096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 1.0549 1.7652 free energy = -0.670613818840E+03 energy without entropy= -0.670613818840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1479057E-05 (-0.5196854E-04) number of electron 559.9999998 magnetization augmentation part 34.7724096 magnetization free energy = -0.670613820319E+03 energy without entropy= -0.670613820319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9782 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0737957330 eV energy without entropy= -680.0737957330 energy(sigma->0) = -680.07379573 d Force = 0.1449436E-02[-0.212E-03, 0.311E-02] d Energy = 0.1720478E-02-0.271E-03 d Force = 0.1001955E+02[ 0.100E+02, 0.100E+02] d Ewald = 0.1001956E+02-0.374E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2264459E-02 (-0.9516931E+00) number of electron 560.0000009 magnetization augmentation part 34.7773039 magnetization free energy = -0.670616083299E+03 energy without entropy= -0.670616083299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2013078E-01 (-0.2301171E-01) number of electron 560.0000009 magnetization augmentation part 34.7770283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 free energy = -0.670636214080E+03 energy without entropy= -0.670636214080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1311412E-02 (-0.5700245E-03) number of electron 560.0000009 magnetization augmentation part 34.7762162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 1.0291 1.8395 free energy = -0.670634902668E+03 energy without entropy= -0.670634902668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2973428E-03 (-0.4694606E-03) number of electron 560.0000009 magnetization augmentation part 34.7758695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.1355 0.9499 0.9499 free energy = -0.670634605325E+03 energy without entropy= -0.670634605325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3515186E-04 (-0.9009572E-04) number of electron 560.0000009 magnetization augmentation part 34.7758695 magnetization free energy = -0.670634570173E+03 energy without entropy= -0.670634570173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9749 2 -38.9243 3 -38.4396 4 -38.5475 5 -38.3329 6 -38.5426 7 -38.6880 8 -38.5265 9 -42.7865 10 -42.5842 11 -43.2327 12 -43.2473 13 -43.8881 14 -43.3738 15 -43.4565 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8.57521 6.85602 0.016565 -0.004910 -0.010444 2.95757 14.47864 6.36684 0.002444 -0.017208 -0.027043 2.67545 2.01242 6.45703 -0.036913 0.023324 -0.024089 6.68324 -0.03150 5.04560 0.010759 0.023288 -0.034816 0.62284 0.09107 3.10722 0.003668 0.025521 -0.006498 5.79184 6.16518 3.51063 -0.008483 -0.008570 -0.012552 5.27434 9.61133 3.62641 0.020626 -0.072172 0.042323 4.27932 11.87808 8.86402 -0.034290 0.050417 0.005591 4.67246 4.58200 8.77330 0.038701 0.012819 0.050780 8.95791 11.97879 8.34968 -0.013280 -0.004848 -0.010697 9.38703 3.77668 8.60076 -0.027835 0.043950 0.013467 7.11842 13.58442 8.25594 -0.020905 0.023825 -0.011409 7.39483 2.29939 8.64049 0.009198 -0.009774 -0.015634 9.38544 14.39872 8.51169 0.021254 0.020159 -0.023894 0.11271 1.44429 8.37837 -0.067432 0.115077 0.031060 5.27809 9.64252 8.80941 -0.031445 -0.029171 0.007874 3.63514 6.77152 8.38950 -0.066184 0.032968 0.058496 2.87560 9.93258 8.49362 0.083987 0.001681 0.000752 2.32035 4.75015 8.17156 -0.019509 -0.002755 0.030809 8.65994 13.43031 6.40095 -0.029128 -0.012794 0.005267 8.61773 2.62940 6.56501 0.023555 -0.035241 0.165033 4.43874 10.65957 6.76306 -0.011648 0.005432 0.047416 4.07319 5.29369 6.51889 -0.021283 -0.019641 0.048250 0.51239 7.59548 8.85324 -0.062601 -0.038425 -0.052216 2.83023 7.38261 -0.27412 0.007268 -0.005814 -0.019392 7.43484 11.02583 5.23868 0.008236 -0.021072 -0.015674 7.34036 5.10326 5.83677 -0.029101 -0.012716 -0.040695 2.30986 15.28169 9.29936 -0.092100 -0.099566 -0.124360 2.56934 1.75268 9.89410 -0.028011 0.083814 0.006426 6.91758 11.28858 10.12049 -0.019166 0.063348 0.017556 7.24688 5.58460 8.39412 -0.047256 0.011779 0.016043 0.57010 11.09923 6.12627 0.002765 0.014859 -0.014246 0.63371 5.17566 6.04786 -0.032486 -0.010265 -0.054581 3.18734 7.50672 2.71068 0.080591 0.083548 -0.014339 4.30991 4.37579 1.36281 0.024281 0.036092 -0.020508 3.57430 11.83352 1.92881 0.033546 0.063304 -0.004508 8.39900 4.77072 1.34797 0.019717 0.022712 0.045434 8.51752 10.01138 1.42519 0.043915 0.029409 0.009165 1.19875 5.33956 1.72727 -0.001524 0.043835 0.013932 0.62336 11.73984 1.19952 -0.004148 -0.058087 0.028971 9.19781 7.06980 1.63362 0.064529 -0.033962 0.020119 1.28909 9.44556 1.64524 -0.012594 0.093942 0.094921 4.03221 1.91113 1.09728 0.011552 0.029486 -0.030485 3.77576 14.15996 1.55662 0.037794 -0.048604 0.067973 6.18657 2.98265 1.72387 0.045360 -0.054543 -0.010063 5.86444 12.81169 1.74544 -0.122001 0.015215 0.032671 9.13458 5.53040 3.53737 0.075393 -0.068175 -0.061393 0.18499 10.73537 3.37807 0.013203 -0.032338 -0.069242 4.32356 2.86394 3.31825 -0.010982 0.024229 0.036622 4.48126 13.25291 3.71103 0.016846 -0.004291 -0.111811 8.18605 1.25866 0.31339 0.004198 0.008820 -0.004617 4.91161 -1.48914 9.97824 0.077515 0.022566 0.008799 0.82499 2.91408 4.24914 -0.037561 -0.014180 -0.001908 1.09437 13.41537 4.12642 -0.036416 -0.012787 -0.014775 6.54436 6.69398 0.36999 0.033262 -0.122706 -0.088984 5.70201 9.12947 0.60342 -0.070630 -0.012467 -0.041358 1.41752 0.85230 -0.09988 0.016789 -0.009242 0.055262 0.98864 14.43356 0.40964 0.045011 -0.005784 -0.069457 7.52506 2.76705 4.03355 0.001533 -0.019841 -0.055374 7.82383 13.37242 3.57372 -0.065987 -0.066796 -0.088560 5.20928 0.17663 7.95331 0.090330 0.000223 0.053778 -0.27773 7.88270 8.28791 0.021423 0.029157 0.023029 0.31921 6.69222 9.15741 0.026756 -0.046468 0.020077 3.58887 7.99372 -0.38579 -0.108592 -0.026354 0.129174 3.10614 6.51833 -0.63487 -0.045739 0.069247 0.142266 6.70881 10.67819 4.65456 -0.020444 -0.024201 0.011201 6.68730 5.53922 5.24460 0.048945 -0.063595 0.054455 7.60663 10.32415 5.92770 -0.005268 0.020223 -0.025819 7.25403 5.39126 6.80659 0.026568 0.036578 0.077179 2.58524 15.10881 8.35339 -0.017470 0.010439 0.078357 2.43259 0.75693 9.70915 0.022918 -0.073484 -0.020204 1.37496 14.95024 9.28283 0.040643 -0.012066 0.040613 2.63030 1.88719 10.85012 0.064584 0.018279 0.015299 7.77686 11.33234 9.62278 -0.021141 -0.012370 -0.020905 7.95917 4.95667 8.66203 0.018923 -0.032285 0.019910 6.41659 10.49533 9.75635 0.052832 0.044654 -0.040763 6.39981 5.21721 8.75328 0.048775 0.010568 -0.060395 0.51277 10.12248 6.06959 0.007316 -0.041266 0.005774 0.52219 6.14541 5.98675 0.054472 0.024424 -0.045802 0.25663 11.33032 7.04829 -0.016843 0.027290 0.028817 1.13321 5.01221 6.88797 0.060313 -0.013038 0.029292 3.56672 8.33582 3.10659 -0.124513 0.029667 -0.069845 3.98693 6.92086 2.74097 0.021703 -0.100962 -0.097712 7.56815 1.84182 0.80283 -0.012428 0.030603 0.011630 7.67402 0.44621 0.16344 0.019945 0.032506 -0.028347 5.13303 -0.77325 9.28656 -0.065564 -0.053009 0.019584 3.92388 -1.47140 10.00642 -0.038871 0.015995 -0.035221 1.42371 2.58132 4.97367 0.015051 0.000607 0.022403 1.73446 13.69471 4.84090 0.022276 0.017521 0.039936 0.64308 2.09983 3.70536 -0.018091 0.017168 0.003140 0.81406 14.30835 3.73360 0.019271 -0.026265 -0.008384 6.15613 7.62674 0.53494 -0.025836 -0.009332 -0.026106 5.48844 9.41053 1.53350 -0.015274 -0.003288 0.023339 7.50987 6.86145 0.34515 0.022567 0.010877 0.031469 6.47209 9.68976 0.37280 -0.048537 -0.023931 0.053215 0.54742 1.21928 0.18654 -0.007441 0.006740 -0.008594 0.10139 14.48693 0.80422 -0.067631 0.029415 -0.021717 2.11934 1.28624 0.43070 -0.012457 0.014106 -0.056086 1.25919 15.42117 0.23139 -0.007162 -0.033776 0.016691 7.43426 1.81528 4.30084 0.003018 0.033342 0.037225 7.59713 14.28092 3.88562 -0.033659 0.031473 -0.018811 7.04195 2.83875 3.16413 0.003882 0.026622 0.016491 7.13789 13.12398 2.88396 0.056403 0.033888 0.053470 6.10998 0.11832 7.57451 -0.020748 -0.022455 -0.003925 4.62210 -0.22077 7.26842 -0.060845 0.001693 -0.008065 ----------------------------------------------------------------------------------- total drift: 0.034679 -0.111919 -0.065619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0939164440 eV energy without entropy= -680.0939164440 energy(sigma->0) = -680.09391644 d Force = 0.1972138E-01[ 0.119E-01, 0.275E-01] d Energy = 0.2012071E-01-0.399E-03 d Force = 0.1661507E+02[ 0.167E+02, 0.165E+02] d Ewald = 0.1661508E+02-0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020121 1 .order -0.019721 -0.027547 -0.011896 (g-gl).g = 0.697E-01 g.g = 0.729E-01 gl.gl = 0.641E-01 g(Force) = 0.729E-01 g(Stress)= 0.000E+00 ortho =-0.125E-02 gamma = 1.08646 trial = 0.38492 opt step = 0.67751 (harmonic = 0.67751) maximal distance =0.02274789 next E = -680.098038 (d E = -0.02424) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6744936E-02 (-0.5490049E+00) number of electron 560.0000022 magnetization augmentation part 34.7795124 magnetization free energy = -0.670627860389E+03 energy without entropy= -0.670627860389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1175705E-01 (-0.1333884E-01) number of electron 560.0000022 magnetization augmentation part 34.7790919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 0.9384 free energy = -0.670639617441E+03 energy without entropy= -0.670639617441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7348785E-03 (-0.3184382E-03) number of electron 560.0000022 magnetization augmentation part 34.7786823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 1.0245 1.8807 free energy = -0.670638882563E+03 energy without entropy= -0.670638882563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1480801E-03 (-0.2696225E-03) number of electron 560.0000022 magnetization augmentation part 34.7784967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.1631 0.9519 0.9519 free energy = -0.670638734483E+03 energy without entropy= -0.670638734483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1351634E-04 (-0.5318035E-04) number of electron 560.0000022 magnetization augmentation part 34.7784967 magnetization free energy = -0.670638720966E+03 energy without entropy= -0.670638720966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9729 2 -38.9334 3 -38.4461 4 -38.5474 5 -38.3260 6 -38.5384 7 -38.6796 8 -38.5360 9 -42.7905 10 -42.5688 11 -43.2273 12 -43.2426 13 -43.8816 14 -43.3806 15 -43.4448 16 -43.2402 17 -98.2509 18 -98.0963 19 -98.1894 20 -98.3898 21 -98.8805 22 -98.3658 23 -98.0080 24 -97.8603 25 -97.3806 26 -96.8563 27 -96.7436 28 -97.1684 29 -96.6394 30 -96.4876 31 -97.6812 32 -97.0330 33 -78.0341 34 -77.7181 35 -77.7852 36 -77.9055 37 -78.1379 38 -77.5527 39 -77.5669 40 -77.6663 41 -77.5261 42 -78.2339 43 -77.9705 44 -78.3063 45 -77.9011 46 -77.8090 47 -77.5972 48 -77.7967 49 -79.4431 50 -80.4003 51 -78.8264 52 -78.3865 53 -78.6290 54 -79.0641 55 -78.6589 56 -78.0535 57 -78.7098 58 -78.8963 59 -79.4906 60 -77.7186 61 -77.5698 62 -78.5758 63 -77.5656 64 -78.3966 65 -78.0588 66 -78.5078 67 -78.0900 68 -77.4806 69 -77.5270 70 -77.9520 71 -77.4354 72 -78.4657 73 -77.9937 74 -77.5027 75 -77.4307 76 -77.7801 77 -78.7902 78 -78.5698 79 -78.8791 80 -78.9543 81 -78.7232 82 -77.9244 83 -78.4734 84 -78.3084 85 -78.5446 86 -78.5832 87 -42.1054 88 -43.3023 89 -43.9074 90 -44.0600 91 -42.2416 92 -42.1899 93 -42.0884 94 -41.2851 95 -41.8452 96 -41.6580 97 -41.9006 98 -43.2505 99 -41.9951 100 -41.6497 101 -41.6921 102 -41.4701 103 -42.4356 104 -42.6246 105 -41.7480 106 -42.2199 107 -42.7195 108 -42.9060 109 -41.4552 110 -41.9259 111 -41.5698 112 -42.2812 113 -41.9906 114 -42.2125 115 -41.8227 116 -41.8204 117 -41.6750 118 -41.8667 119 -42.7719 120 -42.4034 121 -41.3666 122 -42.5350 123 -41.5627 124 -40.7574 125 -41.7296 126 -42.0309 127 -41.5675 128 -41.5437 129 -42.2867 130 -42.1131 E-fermi : -3.5510 XC(G=0): -4.1714 alpha+bet : -3.3226 Fermi energy: -3.5510456445 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7082 2.00000 2 -31.6620 2.00000 3 -31.4124 2.00000 4 -31.2778 2.00000 5 -31.2702 2.00000 6 -31.2522 2.00000 7 -31.1951 2.00000 8 -31.0673 2.00000 9 -27.2876 2.00000 10 -26.7298 2.00000 11 -26.6404 2.00000 12 -26.5974 2.00000 13 -26.5588 2.00000 14 -26.5330 2.00000 15 -26.3573 2.00000 16 -26.2473 2.00000 17 -24.9744 2.00000 18 -24.1221 2.00000 19 -23.9777 2.00000 20 -23.7612 2.00000 21 -23.7446 2.00000 22 -23.6038 2.00000 23 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122 -10.6946 2.00000 123 -10.6320 2.00000 124 -10.4872 2.00000 125 -10.3938 2.00000 126 -10.3751 2.00000 127 -10.3161 2.00000 128 -10.2867 2.00000 129 -10.2506 2.00000 130 -10.1828 2.00000 131 -10.1159 2.00000 132 -9.9708 2.00000 133 -9.8679 2.00000 134 -9.8287 2.00000 135 -9.8200 2.00000 136 -9.7562 2.00000 137 -9.6953 2.00000 138 -9.6314 2.00000 139 -9.5885 2.00000 140 -9.5284 2.00000 141 -9.4936 2.00000 142 -9.4414 2.00000 143 -9.3567 2.00000 144 -9.3351 2.00000 145 -9.2669 2.00000 146 -9.2597 2.00000 147 -9.1642 2.00000 148 -9.1411 2.00000 149 -9.1062 2.00000 150 -9.0891 2.00000 151 -9.0730 2.00000 152 -9.0471 2.00000 153 -9.0163 2.00000 154 -8.9200 2.00000 155 -8.8330 2.00000 156 -8.8032 2.00000 157 -8.6436 2.00000 158 -8.5102 2.00000 159 -8.4123 2.00000 160 -8.2987 2.00000 161 -8.1940 2.00000 162 -8.0752 2.00000 163 -7.9611 2.00000 164 -7.9492 2.00000 165 -7.7970 2.00000 166 -7.6478 2.00000 167 -7.5739 2.00000 168 -7.4218 2.00000 169 -7.3719 2.00000 170 -7.3184 2.00000 171 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-.313E+02 -.432E+01 -.133E+03 0.493E+01 0.192E+01 0.511E+01 -.555E-04 -.181E-02 0.343E-03 -.662E+02 0.203E+01 -.570E+02 0.738E+02 -.243E+01 0.540E+02 -.762E+01 0.369E+00 0.305E+01 -.469E-03 -.284E-03 0.132E-02 0.448E+02 0.222E+02 -.180E+02 -.498E+02 -.253E+02 0.125E+02 0.495E+01 0.310E+01 0.546E+01 0.576E-03 -.761E-03 0.100E-02 ----------------------------------------------------------------------------------------------- 0.530E+02 0.235E+02 -.426E+02 -.391E-12 -.131E-12 0.127E-11 -.530E+02 -.236E+02 0.425E+02 -.389E-02 0.261E-01 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16624 8.35811 3.77305 0.009549 -0.011185 -0.001885 5.24984 7.93664 6.36239 -0.011982 -0.021284 0.031314 5.74289 13.11960 5.94486 -0.006086 -0.002204 0.003326 5.68006 2.82901 6.47028 -0.009210 -0.009999 0.004916 0.11867 -0.05781 6.15188 0.010175 0.019716 0.016596 3.79891 0.08812 3.56950 -0.003773 -0.001569 -0.006929 2.74944 4.90720 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13.42968 6.39920 -0.040610 -0.011082 0.075499 8.61701 2.62973 6.56665 -0.001331 -0.024143 0.203767 4.43933 10.66127 6.76532 -0.023358 0.011663 0.004179 4.07449 5.29333 6.52112 -0.038081 -0.008782 0.093845 0.51275 7.59126 8.85362 -0.156103 -0.074370 -0.078176 2.82096 7.38207 -0.27766 0.067975 -0.014601 -0.028554 7.43423 11.02463 5.23711 0.011731 -0.016648 -0.003246 7.33986 5.10037 5.83991 -0.070329 0.013411 -0.075397 2.31010 15.27904 9.29925 -0.050366 -0.077411 -0.108039 2.56906 1.75148 9.89278 -0.024282 0.050929 -0.023750 6.91795 11.29031 10.11838 -0.038092 0.090179 0.055722 7.24417 5.58531 8.39212 -0.031331 0.006280 0.046018 0.56800 11.09842 6.12580 0.004040 0.052577 0.003506 0.63323 5.17377 6.04720 -0.016608 0.082209 -0.024931 3.19256 7.50255 2.70854 -0.036239 0.110516 -0.032886 4.31396 4.37522 1.36050 -0.010054 0.095990 -0.044622 3.57187 11.83638 1.92969 -0.002768 -0.014086 -0.006183 8.40524 4.77519 1.35131 -0.056600 -0.047234 -0.036529 8.51720 10.01005 1.42484 0.056809 0.044658 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-0.097903 -0.059241 0.070683 0.54831 1.22231 0.18430 -0.095245 0.047952 0.030194 0.09780 14.48577 0.79816 -0.040817 0.031773 -0.033095 2.11809 1.28902 0.42896 0.056632 0.060568 0.003953 1.25932 15.42294 0.23209 -0.025320 -0.056175 0.021854 7.43416 1.81658 4.30222 0.005034 0.012604 0.044690 7.59642 14.28094 3.88479 -0.023991 -0.016948 -0.037875 7.04218 2.83802 3.16554 -0.007472 0.034913 -0.009844 7.13808 13.12280 2.88206 0.048397 0.036612 0.049101 6.11014 0.11728 7.57309 -0.052921 -0.020687 0.012334 4.62177 -0.22102 7.27132 -0.085180 -0.012031 -0.028293 ----------------------------------------------------------------------------------- total drift: -0.008649 -0.114045 -0.019815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0976029796 eV energy without entropy= -680.0976029796 energy(sigma->0) = -680.09760298 d Force = 0.3909722E-02[-0.122E-02, 0.904E-02] d Energy = 0.3686536E-02 0.223E-03 d Force = 0.1272041E+02[ 0.128E+02, 0.127E+02] d Ewald = 0.1272042E+02-0.153E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6162345E-02 (-0.1108064E+01) number of electron 560.0000036 magnetization augmentation part 34.7891647 magnetization free energy = -0.670632572138E+03 energy without entropy= -0.670632572138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2375518E-01 (-0.2653489E-01) number of electron 560.0000036 magnetization augmentation part 34.7863666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.670656327319E+03 energy without entropy= -0.670656327319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1538106E-02 (-0.6108895E-03) number of electron 560.0000036 magnetization augmentation part 34.7866756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 1.0161 1.8288 free energy = -0.670654789213E+03 energy without entropy= -0.670654789213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3323076E-03 (-0.5148406E-03) number of electron 560.0000036 magnetization augmentation part 34.7877700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.1452 0.9652 0.9652 free energy = -0.670654456905E+03 energy without entropy= -0.670654456905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2508108E-04 (-0.9831356E-04) number of electron 560.0000036 magnetization augmentation part 34.7877700 magnetization free energy = -0.670654431824E+03 energy without entropy= -0.670654431824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9716 2 -38.9413 3 -38.4532 4 -38.5528 5 -38.3413 6 -38.5403 7 -38.6795 8 -38.5431 9 -42.8037 10 -42.5765 11 -43.2288 12 -43.2516 13 -43.8727 14 -43.3902 15 -43.4234 16 -43.2262 17 -98.2597 18 -98.0868 19 -98.1975 20 -98.3983 21 -98.8634 22 -98.3609 23 -98.0064 24 -97.8464 25 -97.3920 26 -96.8579 27 -96.7530 28 -97.1867 29 -96.6456 30 -96.4798 31 -97.6700 32 -97.0480 33 -78.0198 34 -77.7324 35 -77.7908 36 -77.8838 37 -78.1333 38 -77.4880 39 -77.5841 40 -77.6954 41 -77.5353 42 -78.2192 43 -77.9993 44 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-41.7386 126 -42.0201 127 -41.5742 128 -41.5923 129 -42.3136 130 -42.0870 E-fermi : -3.5476 XC(G=0): -4.1751 alpha+bet : -3.3226 Fermi energy: -3.5476021804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7072 2.00000 2 -31.6698 2.00000 3 -31.4122 2.00000 4 -31.2844 2.00000 5 -31.2754 2.00000 6 -31.2540 2.00000 7 -31.2021 2.00000 8 -31.0822 2.00000 9 -27.2962 2.00000 10 -26.7268 2.00000 11 -26.6605 2.00000 12 -26.6033 2.00000 13 -26.5765 2.00000 14 -26.5429 2.00000 15 -26.3496 2.00000 16 -26.2711 2.00000 17 -25.0114 2.00000 18 -24.1188 2.00000 19 -23.9844 2.00000 20 -23.7656 2.00000 21 -23.7324 2.00000 22 -23.5911 2.00000 23 -23.5476 2.00000 24 -23.5375 2.00000 25 -23.4514 2.00000 26 -23.3398 2.00000 27 -23.3218 2.00000 28 -23.2795 2.00000 29 -23.2319 2.00000 30 -23.1670 2.00000 31 -23.1628 2.00000 32 -23.1548 2.00000 33 -23.1422 2.00000 34 -23.0990 2.00000 35 -23.0474 2.00000 36 -22.9961 2.00000 37 -22.9555 2.00000 38 -22.7940 2.00000 39 -22.6824 2.00000 40 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----------------------------------------------------------------------------------------------- 0.538E+02 0.224E+02 -.431E+02 -.355E-13 -.131E-12 0.906E-12 -.539E+02 -.226E+02 0.429E+02 0.600E-02 0.243E-01 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16499 8.36024 3.77291 0.013577 -0.017076 0.000915 5.24918 7.93784 6.36580 -0.013229 -0.027366 0.035163 5.74022 13.12057 5.94573 -0.002604 -0.004394 -0.004869 5.67891 2.82873 6.47536 0.004136 -0.016981 0.004000 0.11677 -0.05516 6.15117 0.007937 0.013664 0.009847 3.79855 0.08889 3.56683 -0.002248 0.002438 -0.007290 2.75320 4.90714 4.12811 0.021430 0.013384 0.000291 2.83803 11.15189 4.62617 0.015723 -0.037118 -0.024200 9.06436 12.19558 4.71640 -0.027519 -0.018959 0.004282 8.83445 3.99005 5.03117 0.015442 -0.010953 -0.001174 2.06846 13.05412 1.28802 0.019556 0.021309 0.027346 1.69296 2.85891 8.49448 0.033095 0.035850 -0.055763 1.63594 7.54628 1.41483 -0.036254 -0.080191 0.056505 2.25684 8.13770 8.08451 0.013205 -0.022193 -0.015381 6.33710 4.99364 1.45330 0.087229 0.068132 -0.040580 5.81920 12.87088 9.51095 0.018888 0.003417 0.057378 8.57468 13.34922 7.89901 -0.019499 0.037223 -0.088217 8.71146 2.51917 8.06954 -0.109382 -0.057324 0.057752 4.23594 10.52026 8.22682 0.018335 0.006716 0.076014 3.71350 5.32610 7.96066 -0.022818 -0.070617 0.083965 -0.21519 5.63183 2.07265 -0.002248 -0.024421 0.049204 0.21645 10.48185 1.88836 0.021086 0.055327 0.011870 4.64127 2.98540 1.87547 0.054046 0.021951 -0.001814 4.49551 13.00593 2.24728 0.004379 0.016190 -0.017628 1.96976 8.11104 5.72391 0.016402 -0.016039 -0.021492 8.16938 8.58094 6.85544 0.031543 -0.016909 0.009179 2.95477 14.47671 6.36572 0.001540 -0.009068 -0.030109 2.67328 2.01448 6.44910 -0.017046 0.015327 -0.001338 6.68159 -0.03030 5.04106 0.009533 0.015334 -0.024286 0.62349 0.09375 3.10152 0.004725 -0.003130 0.014160 5.79926 6.15524 3.50702 -0.004924 0.013901 0.018326 5.27089 9.59970 3.62821 0.022791 -0.047940 0.051592 4.27788 11.88291 8.86795 -0.099488 -0.130536 -0.054593 4.66666 4.57894 8.78624 -0.055355 0.085111 -0.060435 8.95338 11.98037 8.34537 0.002862 -0.012255 0.024250 9.38186 3.77981 8.60366 0.018126 0.117374 0.028641 7.11475 13.58864 8.25634 0.057178 0.019451 -0.030832 7.39801 2.29317 8.64593 0.011441 0.003955 -0.034902 9.38429 14.40170 8.50652 0.014264 0.000247 -0.012839 0.11627 1.45301 8.37828 0.052658 -0.034960 0.072088 5.27538 9.64229 8.81242 -0.047512 0.001728 0.015034 3.63077 6.77121 8.39816 -0.054925 0.000773 0.032080 2.87479 9.92987 8.49591 0.084405 0.057507 -0.004552 2.31348 4.75174 8.17217 0.065848 -0.001181 0.026355 8.65484 13.42859 6.39823 -0.030567 0.018545 0.036990 8.61599 2.62972 6.57282 0.000071 0.013344 -0.081722 4.43969 10.66382 6.76850 -0.026645 0.002966 -0.032995 4.07556 5.29267 6.52600 -0.017183 -0.010548 0.066216 0.51024 7.58401 8.85264 -0.110767 -0.065924 -0.044670 2.80949 7.38105 -0.28309 -0.053366 0.018158 0.040782 7.43361 11.02266 5.23488 -0.007872 0.004104 -0.035117 7.33782 5.09664 5.84279 0.018437 -0.022647 0.070072 2.30944 15.27390 9.29701 0.028536 0.006408 0.038601 2.56819 1.75082 9.89050 -0.018914 -0.045442 0.004821 6.91773 11.29443 10.11656 -0.032350 0.052121 0.048689 7.23983 5.58640 8.39024 0.055667 0.009829 0.026076 0.56518 11.09831 6.12520 -0.010815 -0.004294 0.015815 0.63226 5.17273 6.04580 0.044874 0.062003 0.060154 3.19906 7.49892 2.70496 -0.071993 -0.028314 -0.084531 4.31934 4.37629 1.35644 -0.022724 0.058839 -0.019598 3.56845 11.84005 1.93079 -0.041181 -0.068594 -0.019159 8.41276 4.78046 1.35522 -0.081375 -0.088556 -0.091804 8.51785 10.00908 1.42478 0.062632 0.057638 0.018241 1.20829 5.34942 1.72799 0.066633 0.100676 -0.038640 0.62054 11.74512 1.20417 -0.051371 -0.029098 0.020422 9.20210 7.07896 1.64021 0.123261 0.030382 -0.022655 1.29093 9.45505 1.63939 0.065992 0.031049 0.067160 4.04132 1.91453 1.09222 -0.037330 -0.019352 -0.037264 3.77479 14.15928 1.55794 -0.008131 0.095816 -0.007463 6.19226 2.98575 1.72623 0.059596 -0.095077 -0.009328 5.85732 12.80648 1.74272 -0.044212 0.009106 -0.000917 9.14943 5.53239 3.53466 0.049372 -0.032005 0.133332 0.19053 10.73028 3.37762 -0.037921 -0.002570 -0.032952 4.32923 2.86857 3.31740 -0.036394 0.000075 -0.024714 4.48085 13.25465 3.70730 0.027554 0.004735 0.038568 8.19016 1.27256 0.31347 -0.006915 0.010111 0.003605 4.91111 -1.48459 9.98158 -0.000886 0.017189 -0.001930 0.82474 2.91474 4.24893 -0.033690 -0.017617 0.042884 1.09604 13.41222 4.12504 -0.035563 -0.036911 -0.011366 6.55309 6.69138 0.37131 0.026609 -0.093302 -0.120300 5.69664 9.11289 0.61104 -0.054947 0.060672 0.033768 1.41657 0.85549 -0.09463 -0.006626 -0.096600 -0.079527 0.98655 14.43546 0.40332 -0.074331 0.010148 -0.019066 7.52850 2.76732 4.03299 0.049536 0.020170 0.016124 7.82229 13.36999 3.56782 0.010521 0.070197 0.048463 5.21362 0.17321 7.95877 -0.030160 -0.017378 -0.040913 -0.28359 7.87133 8.29092 0.065996 0.006980 0.048552 0.32411 6.67728 9.15501 0.032282 0.011336 -0.008607 3.56317 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-0.013252 3.99043 6.90287 2.72193 0.034528 -0.107750 -0.098178 7.56790 1.85034 0.80574 0.007852 0.002165 -0.007357 7.68181 0.46038 0.15041 0.012609 0.042879 -0.023408 5.13780 -0.76856 9.28875 -0.104975 -0.092189 0.055629 3.92042 -1.47178 10.00401 0.080755 0.035134 -0.051671 1.42159 2.57817 4.97448 0.001834 0.025992 -0.005565 1.73436 13.69596 4.83984 0.020972 0.016198 0.037406 0.63639 2.10100 3.70825 -0.016294 -0.005261 -0.028359 0.81357 14.30089 3.72950 0.005774 0.033164 -0.022877 6.16035 7.62539 0.52631 -0.040599 -0.031220 -0.010282 5.50147 9.37734 1.55372 -0.009135 -0.007958 -0.084736 7.51675 6.86624 0.35250 0.060716 -0.003947 0.026527 6.45298 9.68836 0.36970 -0.078049 -0.044601 0.066975 0.54770 1.22741 0.18180 -0.081141 0.039278 0.032677 0.09206 14.48477 0.78916 0.068661 0.029101 -0.077729 2.11746 1.29402 0.42665 0.091018 0.080337 0.034599 1.25901 15.42429 0.23348 -0.028044 -0.031684 0.015746 7.43413 1.81862 4.30498 0.002231 -0.013327 0.043758 7.59499 14.28063 3.88293 -0.012001 -0.084835 -0.066338 7.04236 2.83768 3.16730 -0.026825 0.040522 -0.053942 7.13929 13.12187 2.88039 -0.033221 0.011316 -0.027964 6.10935 0.11544 7.57137 0.044717 -0.023999 -0.016988 4.61967 -0.22159 7.27478 -0.006982 0.040896 0.065299 ----------------------------------------------------------------------------------- total drift: -0.020889 -0.230168 -0.044016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1129062255 eV energy without entropy= -680.1129062255 energy(sigma->0) = -680.11290623 d Force = 0.1557888E-01[ 0.581E-02, 0.254E-01] d Energy = 0.1530325E-01 0.276E-03 d Force = 0.1497214E+02[ 0.151E+02, 0.149E+02] d Ewald = 0.1497201E+02 0.131E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015303 1 .order -0.015579 -0.025351 -0.005807 (g-gl).g = 0.738E-01 g.g = 0.678E-01 gl.gl = 0.729E-01 g(Force) = 0.678E-01 g(Stress)= 0.000E+00 ortho =-0.418E-02 gamma = 1.01163 trial = 0.39893 opt step = 0.51747 (harmonic = 0.51747) maximal distance =0.02117985 next E = -680.114045 (d E = -0.01644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1094119E-02 (-0.9769130E-01) number of electron 560.0000040 magnetization augmentation part 34.7898764 magnetization free energy = -0.670653362786E+03 energy without entropy= -0.670653362786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2153972E-02 (-0.2369874E-02) number of electron 560.0000040 magnetization augmentation part 34.7887653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.670655516759E+03 energy without entropy= -0.670655516759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1156832E-03 (-0.5130112E-04) number of electron 560.0000040 magnetization augmentation part 34.7891456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 1.0061 1.9846 free energy = -0.670655401076E+03 energy without entropy= -0.670655401076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1556961E-04 (-0.4945394E-04) number of electron 560.0000040 magnetization augmentation part 34.7891456 magnetization free energy = -0.670655416645E+03 energy without entropy= -0.670655416645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9711 2 -38.9450 3 -38.4568 4 -38.5562 5 -38.3493 6 -38.5420 7 -38.6805 8 -38.5459 9 -42.8095 10 -42.5800 11 -43.2292 12 -43.2564 13 -43.8691 14 -43.3944 15 -43.4151 16 -43.2212 17 -98.2637 18 -98.0856 19 -98.2012 20 -98.4019 21 -98.8572 22 -98.3605 23 -98.0052 24 -97.8433 25 -97.3960 26 -96.8592 27 -96.7572 28 -97.1935 29 -96.6483 30 -96.4791 31 -97.6671 32 -97.0526 33 -78.0154 34 -77.7347 35 -77.7963 36 -77.8778 37 -78.1316 38 -77.4710 39 -77.5908 40 -77.7049 41 -77.5395 42 -78.2159 43 -78.0070 44 -78.3149 45 -77.9207 46 -77.8607 47 -77.6149 48 -77.8347 49 -79.4527 50 -80.4174 51 -78.8382 52 -78.3825 53 -78.6675 54 -79.0764 55 -78.6560 56 -78.0759 57 -78.7173 58 -78.8899 59 -79.4847 60 -77.7008 61 -77.5461 62 -78.5448 63 -77.5569 64 -78.3681 65 -78.0660 66 -78.5068 67 -78.0998 68 -77.4805 69 -77.5295 70 -77.9385 71 -77.4329 72 -78.4531 73 -77.9897 74 -77.5166 75 -77.4129 76 -77.7729 77 -78.7743 78 -78.5641 79 -78.8944 80 -78.9252 81 -78.7384 82 -77.9202 83 -78.4818 84 -78.3082 85 -78.5632 86 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251766 Edisp (eV): -9.45835 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102288.70244101565.99321************ 610.67927 -101.24760 517.41659 Hartree111458.86149110803.13934************ 360.67761 -86.02438 313.67563 E(xc) -2506.36214 -2506.25890 -2507.26115 0.66260 0.59559 1.52908 Local ************************207946.62802 -934.30484 213.90958 -790.04083 n-local -669.36383 -677.18472 -681.71270 4.69885 -1.94340 1.33920 augment 155.91317 155.70289 164.50825 -2.41664 -1.27370 -2.02417 Kinetic 10191.65546 10203.60312 10304.54164 -43.42847 -24.76459 -41.99065 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86738 -10.48816 -8.19676 0.27912 0.08160 0.55016 ------------------------------------------------------------------------------------- Total -4.95298 -2.77116 -2.37788 -3.15249 -0.66691 0.45501 in kB -2.23804 -1.25217 -1.07446 -1.42448 -0.30135 0.20560 external pressure = -1.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.500E+02 0.510E+01 0.263E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1137699862 eV energy without entropy= -680.1137699862 energy(sigma->0) = -680.11376999 d Force = 0.5959873E-03[-0.534E-03, 0.173E-02] d Energy = 0.8637607E-03-0.268E-03 d Force = 0.4482503E+01[ 0.449E+01, 0.447E+01] d Ewald = 0.4482498E+01 0.440E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2084545E-02 (-0.6803524E+00) number of electron 560.0000036 magnetization augmentation part 34.7913410 magnetization free energy = -0.670657485621E+03 energy without entropy= -0.670657485621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1484469E-01 (-0.1681924E-01) number of electron 560.0000036 magnetization augmentation part 34.7904695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.670672330307E+03 energy without entropy= -0.670672330307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1009764E-02 (-0.3864237E-03) number of electron 560.0000036 magnetization augmentation part 34.7902306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 1.0845 1.6842 free energy = -0.670671320543E+03 energy without entropy= -0.670671320543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1819870E-03 (-0.3012984E-03) number of electron 560.0000036 magnetization augmentation part 34.7901616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 1.9868 0.9771 0.9406 free energy = -0.670671138556E+03 energy without entropy= -0.670671138556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5530674E-06 (-0.5201690E-04) number of electron 560.0000036 magnetization augmentation part 34.7901616 magnetization free energy = -0.670671138003E+03 energy without entropy= -0.670671138003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9694 2 -38.9411 3 -38.4607 4 -38.5632 5 -38.3557 6 -38.5410 7 -38.6784 8 -38.5437 9 -42.8176 10 -42.5723 11 -43.2341 12 -43.2575 13 -43.8437 14 -43.4005 15 -43.4069 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9.68622 0.36980 -0.005893 0.011257 0.042361 0.54551 1.23341 0.17991 0.026826 -0.022276 -0.001424 0.08822 14.48434 0.77807 -0.022519 0.033522 -0.037865 2.11888 1.30092 0.42516 -0.025172 -0.007652 -0.056331 1.25810 15.42520 0.23520 -0.030171 0.003594 0.005001 7.43412 1.82031 4.30870 0.004109 0.001299 0.031781 7.59334 14.27819 3.87949 -0.033569 0.019061 -0.031100 7.04188 2.83820 3.16774 0.005444 0.033894 -0.007870 7.13933 13.12098 2.87762 -0.025633 0.014119 -0.016668 6.11002 0.11305 7.56908 0.020913 -0.027647 -0.009874 4.61783 -0.22103 7.28022 -0.019390 0.028730 0.035265 ----------------------------------------------------------------------------------- total drift: -0.039330 -0.282992 -0.053483 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1294831735 eV energy without entropy= -680.1294831735 energy(sigma->0) = -680.12948317 d Force = 0.1524734E-01[ 0.843E-02, 0.221E-01] d Energy = 0.1571319E-01-0.466E-03 d Force = 0.1995139E+02[ 0.200E+02, 0.199E+02] d Ewald = 0.1995137E+02 0.184E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015713 1 .order -0.015247 -0.022066 -0.008428 (g-gl).g = 0.467E-01 g.g = 0.553E-01 gl.gl = 0.678E-01 g(Force) = 0.553E-01 g(Stress)= 0.000E+00 ortho =-0.450E-02 gamma = 0.68958 trial = 0.42264 opt step = 0.62322 (harmonic = 0.68384) maximal distance =0.02034373 next E = -680.131533 (d E = -0.01776) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9465795E-03 (-0.1524689E+00) number of electron 560.0000034 magnetization augmentation part 34.7908397 magnetization free energy = -0.670670191977E+03 energy without entropy= -0.670670191977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3355524E-02 (-0.3767547E-02) number of electron 560.0000034 magnetization augmentation part 34.7902778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.670673547501E+03 energy without entropy= -0.670673547501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1943931E-03 (-0.8569768E-04) number of electron 560.0000034 magnetization augmentation part 34.7903475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 1.0717 1.7600 free energy = -0.670673353108E+03 energy without entropy= -0.670673353108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8728734E-05 (-0.6698910E-04) number of electron 560.0000034 magnetization augmentation part 34.7903475 magnetization free energy = -0.670673344379E+03 energy without entropy= -0.670673344379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9683 2 -38.9383 3 -38.4633 4 -38.5678 5 -38.3592 6 -38.5406 7 -38.6771 8 -38.5419 9 -42.8217 10 -42.5682 11 -43.2364 12 -43.2583 13 -43.8302 14 -43.4027 15 -43.4033 16 -43.2478 17 -98.2713 18 -98.0920 19 -98.1925 20 -98.4014 21 -98.8686 22 -98.3456 23 -98.0060 24 -97.8463 25 -97.3971 26 -96.8492 27 -96.7683 28 -97.2067 29 -96.6487 30 -96.4726 31 -97.6625 32 -97.0653 33 -78.0407 34 -77.7763 35 -77.7814 36 -77.8405 37 -78.1496 38 -77.5343 39 -77.5927 40 -77.7030 41 -77.5453 42 -78.1912 43 -78.0106 44 -78.3299 45 -77.9542 46 -77.8451 47 -77.5708 48 -77.8159 49 -79.4614 50 -80.4183 51 -78.8446 52 -78.3671 53 -78.6608 54 -79.0809 55 -78.6704 56 -78.0865 57 -78.7154 58 -78.8865 59 -79.4534 60 -77.6942 61 -77.5383 62 -78.5360 63 -77.5500 64 -78.3668 65 -78.0722 66 -78.5207 67 -78.0751 68 -77.4626 69 -77.5382 70 -77.9489 71 -77.4483 72 -78.4625 73 -77.9799 74 -77.5233 75 -77.4049 76 -77.7705 77 -78.7939 78 -78.5522 79 -78.8938 80 -78.9142 81 -78.7660 82 -77.8999 83 -78.4856 84 -78.2894 85 -78.5787 86 -78.6016 87 -42.2018 88 -43.3368 89 -43.9801 90 -44.0992 91 -42.2708 92 -42.2084 93 -42.0991 94 -41.2301 95 -41.9017 96 -41.6663 97 -41.9280 98 -43.2345 99 -41.9711 100 -41.6515 101 -41.7143 102 -41.5309 103 -42.4179 104 -42.6382 105 -41.7390 106 -42.2114 107 -42.6493 108 -42.8131 109 -41.4246 110 -41.9528 111 -41.6269 112 -42.2610 113 -41.9713 114 -42.1570 115 -41.8136 116 -41.8454 117 -41.5733 118 -41.9045 119 -42.7284 120 -42.4845 121 -41.2880 122 -42.5624 123 -41.4926 124 -40.7719 125 -41.7190 126 -42.0833 127 -41.5314 128 -41.6086 129 -42.3177 130 -42.1249 E-fermi : -3.5424 XC(G=0): -4.1719 alpha+bet : -3.3226 Fermi energy: -3.5424049204 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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0.263E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16370 8.36268 3.77279 0.017948 -0.018284 0.006222 5.24792 7.93869 6.37157 -0.015339 -0.032870 0.040423 5.73643 13.12177 5.94672 -0.004198 -0.009018 -0.012283 5.67753 2.82781 6.48248 0.009844 -0.012957 -0.013926 0.11446 -0.05116 6.15045 0.012785 0.012352 0.002876 3.79803 0.09006 3.56302 0.001755 0.011232 -0.005837 2.75895 4.90744 4.12910 0.012295 0.011324 0.000943 2.83406 11.14894 4.62594 0.028536 -0.040690 -0.030663 9.06150 12.19331 4.71495 -0.008765 -0.022373 -0.013564 8.83522 3.99217 5.03135 0.019751 -0.013526 0.017335 2.06528 13.06166 1.29164 -0.021571 -0.009857 0.021959 1.69662 2.85835 8.48986 -0.024803 0.041039 -0.028517 1.63722 7.55828 1.41269 -0.030258 -0.103365 0.088482 2.25505 8.13749 8.08746 -0.015696 -0.019850 -0.010403 6.35078 4.99512 1.45078 0.061586 0.017665 -0.030847 5.81674 12.87283 9.51007 0.005060 0.026043 0.042971 8.57164 13.35263 7.89436 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0.015742 0.007232 ----------------------------------------------------------------------------------- total drift: -0.063120 -0.359634 -0.070815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1316840750 eV energy without entropy= -680.1316840750 energy(sigma->0) = -680.13168408 d Force = 0.1867518E-02[-0.265E-03, 0.400E-02] d Energy = 0.2200901E-02-0.333E-03 d Force = 0.9496331E+01[ 0.951E+01, 0.949E+01] d Ewald = 0.9496331E+01 0.645E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1862562E-03 (-0.7660521E+00) number of electron 560.0000030 magnetization augmentation part 34.7852617 magnetization free energy = -0.670673166852E+03 energy without entropy= -0.670673166852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1596829E-01 (-0.1831231E-01) number of electron 560.0000030 magnetization augmentation part 34.7879087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.670689135147E+03 energy without entropy= -0.670689135147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1193985E-02 (-0.3968209E-03) number of electron 560.0000030 magnetization augmentation part 34.7859969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 1.0316 1.8813 free energy = -0.670687941162E+03 energy without entropy= -0.670687941162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2213641E-03 (-0.3772683E-03) number of electron 560.0000030 magnetization augmentation part 34.7838422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.1405 0.9566 0.9566 free energy = -0.670687719798E+03 energy without entropy= -0.670687719798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1011186E-04 (-0.6999800E-04) number of electron 560.0000030 magnetization augmentation part 34.7838422 magnetization free energy = -0.670687709686E+03 energy without entropy= -0.670687709686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251767 Edisp (eV): -9.45940 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102223.71958101504.64206************ 615.18204 -104.16360 518.48233 Hartree111392.58590110737.19058************ 363.51222 -84.95661 310.64790 E(xc) -2506.30056 -2506.18315 -2507.20473 0.67204 0.58658 1.56468 Local ************************207807.33194 -941.31191 214.32379 -785.85971 n-local -669.03843 -676.93730 -681.63823 4.87847 -1.93407 1.22939 augment 155.91531 155.57269 164.50325 -2.43601 -1.16519 -2.20467 Kinetic 10191.88898 10201.78713 10304.94615 -43.96160 -23.50411 -44.28103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.85345 -10.48468 -8.19305 0.27638 0.07700 0.56342 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1471052428 eV energy without entropy= -680.1471052428 energy(sigma->0) = -680.14710524 d Force = 0.1487302E-01[ 0.859E-02, 0.212E-01] d Energy = 0.1542117E-01-0.548E-03 d Force = 0.2956278E+02[ 0.296E+02, 0.295E+02] d Ewald = 0.2956281E+02-0.309E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015421 1 .order -0.014873 -0.021160 -0.008586 (g-gl).g = 0.568E-01 g.g = 0.555E-01 gl.gl = 0.553E-01 g(Force) = 0.555E-01 g(Stress)= 0.000E+00 ortho =-0.132E-02 gamma = 1.02686 trial = 0.39052 opt step = 0.58236 (harmonic = 0.65718) maximal distance =0.02181047 next E = -680.149279 (d E = -0.01759) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1582109E-02 (-0.1843669E+00) number of electron 560.0000028 magnetization augmentation part 34.7819948 magnetization free energy = -0.670686137689E+03 energy without entropy= -0.670686137689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3888314E-02 (-0.4416579E-02) number of electron 560.0000028 magnetization augmentation part 34.7832996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.670690026003E+03 energy without entropy= -0.670690026003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2528752E-03 (-0.9285847E-04) number of electron 560.0000028 magnetization augmentation part 34.7825343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 1.0278 1.9314 free energy = -0.670689773128E+03 energy without entropy= -0.670689773128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2788923E-04 (-0.9297501E-04) number of electron 560.0000028 magnetization augmentation part 34.7825343 magnetization free energy = -0.670689745238E+03 energy without entropy= -0.670689745238E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9747 2 -38.9556 3 -38.4726 4 -38.5587 5 -38.3551 6 -38.5374 7 -38.6843 8 -38.5600 9 -42.8195 10 -42.5535 11 -43.2332 12 -43.2735 13 -43.8000 14 -43.4185 15 -43.4230 16 -43.2651 17 -98.2730 18 -98.0978 19 -98.1955 20 -98.4025 21 -98.9017 22 -98.3519 23 -98.0042 24 -97.8599 25 -97.4189 26 -96.8573 27 -96.7730 28 -97.2157 29 -96.6437 30 -96.4653 31 -97.6589 32 -97.0873 33 -78.0407 34 -77.7088 35 -77.8145 36 -77.8920 37 -78.1507 38 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1.6951 0.00000 286 1.9123 0.00000 287 2.0349 0.00000 288 2.2813 0.00000 289 2.4774 0.00000 290 2.6729 0.00000 291 2.6936 0.00000 292 2.7812 0.00000 293 2.8230 0.00000 294 2.8680 0.00000 295 2.9214 0.00000 296 2.9985 0.00000 297 3.0824 0.00000 298 3.1248 0.00000 299 3.1966 0.00000 300 3.2329 0.00000 301 3.2850 0.00000 302 3.3071 0.00000 303 3.3244 0.00000 304 3.3418 0.00000 305 3.4008 0.00000 306 3.4269 0.00000 307 3.4596 0.00000 308 3.5157 0.00000 309 3.5447 0.00000 310 3.5827 0.00000 311 3.6457 0.00000 312 3.6704 0.00000 313 3.6895 0.00000 314 3.6965 0.00000 315 3.7301 0.00000 316 3.7627 0.00000 317 3.8025 0.00000 318 3.8424 0.00000 319 3.8814 0.00000 320 3.9166 0.00000 321 3.9587 0.00000 322 3.9812 0.00000 323 4.0463 0.00000 324 4.0866 0.00000 325 4.1117 0.00000 326 4.1449 0.00000 327 4.1610 0.00000 328 4.2072 0.00000 329 4.2120 0.00000 330 4.2576 0.00000 331 4.2720 0.00000 332 4.2933 0.00000 333 4.3125 0.00000 334 4.3408 0.00000 335 4.3558 0.00000 336 4.3854 0.00000 337 4.4100 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-0.016957 0.013712 -0.011791 7.43429 1.82273 4.31492 0.005375 0.056183 -0.005450 7.58974 14.27600 3.87377 -0.017133 0.039448 -0.008307 7.04151 2.84024 3.16815 0.030453 0.010597 0.034537 7.13844 13.12039 2.87332 0.005455 0.003387 0.007768 6.11167 0.10877 7.56564 -0.025045 -0.033942 -0.000089 4.61450 -0.21920 7.28877 -0.062247 -0.010722 -0.053947 ----------------------------------------------------------------------------------- total drift: -0.084565 -0.295746 -0.009027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1496630038 eV energy without entropy= -680.1496630038 energy(sigma->0) = -680.14966300 d Force = 0.1992629E-02[-0.232E-03, 0.422E-02] d Energy = 0.2557761E-02-0.565E-03 d Force = 0.1456704E+02[ 0.146E+02, 0.146E+02] d Ewald = 0.1456704E+02-0.701E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6368101E-03 (-0.6769233E+00) number of electron 560.0000028 magnetization augmentation part 34.7814291 magnetization free energy = -0.670689136318E+03 energy without entropy= -0.670689136318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1406750E-01 (-0.1624663E-01) number of electron 560.0000028 magnetization augmentation part 34.7834962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.670703203822E+03 energy without entropy= -0.670703203822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9871087E-03 (-0.4000581E-03) number of electron 560.0000028 magnetization augmentation part 34.7821740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 1.0324 1.7495 free energy = -0.670702216713E+03 energy without entropy= -0.670702216713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1665772E-03 (-0.3073798E-03) number of electron 560.0000028 magnetization augmentation part 34.7808060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.0372 0.9793 0.9793 free energy = -0.670702050136E+03 energy without entropy= -0.670702050136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4645037E-05 (-0.5696116E-04) number of electron 560.0000028 magnetization augmentation part 34.7808060 magnetization free energy = -0.670702045491E+03 energy without entropy= -0.670702045491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9769 2 -38.9610 3 -38.4694 4 -38.5687 5 -38.3572 6 -38.5338 7 -38.6965 8 -38.5610 9 -42.8179 10 -42.5566 11 -43.2256 12 -43.2700 13 -43.7912 14 -43.4166 15 -43.4357 16 -43.2591 17 -98.2735 18 -98.0947 19 -98.2059 20 -98.4164 21 -98.9127 22 -98.3595 23 -98.0027 24 -97.8582 25 -97.4277 26 -96.8658 27 -96.7703 28 -97.2262 29 -96.6448 30 -96.4585 31 -97.6550 32 -97.0907 33 -78.0272 34 -77.7628 35 -77.8119 36 -77.8853 37 -78.1392 38 -77.5078 39 -77.6043 40 -77.6958 41 -77.5593 42 -78.2461 43 -78.0006 44 -78.3453 45 -77.9300 46 -77.8321 47 -77.6230 48 -77.8272 49 -79.4539 50 -80.4185 51 -78.8577 52 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0.00000 294 2.8710 0.00000 295 2.9192 0.00000 296 3.0021 0.00000 297 3.0848 0.00000 298 3.1239 0.00000 299 3.1928 0.00000 300 3.2288 0.00000 301 3.2828 0.00000 302 3.3025 0.00000 303 3.3224 0.00000 304 3.3400 0.00000 305 3.4000 0.00000 306 3.4207 0.00000 307 3.4575 0.00000 308 3.5137 0.00000 309 3.5426 0.00000 310 3.5848 0.00000 311 3.6423 0.00000 312 3.6683 0.00000 313 3.6876 0.00000 314 3.6956 0.00000 315 3.7307 0.00000 316 3.7619 0.00000 317 3.8008 0.00000 318 3.8399 0.00000 319 3.8773 0.00000 320 3.9138 0.00000 321 3.9558 0.00000 322 3.9756 0.00000 323 4.0418 0.00000 324 4.0872 0.00000 325 4.1100 0.00000 326 4.1453 0.00000 327 4.1576 0.00000 328 4.2035 0.00000 329 4.2068 0.00000 330 4.2557 0.00000 331 4.2704 0.00000 332 4.2921 0.00000 333 4.3099 0.00000 334 4.3437 0.00000 335 4.3538 0.00000 336 4.3849 0.00000 337 4.4076 0.00000 338 4.4322 0.00000 339 4.4489 0.00000 340 4.4611 0.00000 341 4.5048 0.00000 342 4.5183 0.00000 343 4.5430 0.00000 344 4.5728 0.00000 345 4.5873 0.00000 346 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5.22475 -0.041089 -0.008896 0.006178 7.33384 5.08380 5.85894 0.040990 -0.011054 0.008949 2.30555 15.25845 9.29444 0.021469 0.005245 -0.033745 2.56524 1.74361 9.88648 0.024610 0.053893 -0.053649 6.91655 11.31008 10.11416 -0.012008 -0.028727 0.007288 7.23414 5.59120 8.38989 0.001054 0.008269 0.049296 0.55601 11.09580 6.12548 0.015009 0.007156 -0.000189 0.63454 5.17154 6.04594 0.030486 0.015136 -0.007508 3.21900 7.48338 2.68655 -0.142167 0.004165 -0.096786 4.33623 4.38288 1.34558 0.094652 0.040045 -0.004164 3.55238 11.84340 1.93213 0.026526 0.083977 0.024297 8.43111 4.78941 1.35769 0.088409 0.019761 0.045603 8.52322 10.01229 1.42499 0.087918 0.016654 0.014077 1.23066 5.37958 1.72376 -0.009873 -0.073233 0.014571 0.61132 11.75923 1.21245 -0.017057 -0.013626 0.042664 9.22312 7.09415 1.65092 -0.089439 -0.096664 0.052903 1.30605 9.47363 1.63882 0.040781 0.028437 0.036341 4.05339 1.92176 1.08233 -0.004422 0.020020 -0.024880 3.77094 14.17166 1.55878 0.010384 -0.086302 0.043870 6.20870 2.97973 1.72913 -0.026342 0.044790 -0.034664 5.84537 12.79995 1.73519 -0.003690 0.004553 -0.018627 9.18093 5.53403 3.54627 0.008433 0.009630 -0.073264 0.19167 10.72487 3.38021 -0.035781 0.029000 0.025728 4.33309 2.87597 3.30834 -0.020419 0.002081 -0.048172 4.48386 13.25773 3.70704 -0.022768 -0.028940 -0.059640 8.19860 1.29992 0.31411 0.008365 0.032379 -0.011766 4.91181 -1.48095 9.99105 -0.036416 0.027682 -0.021818 0.81744 2.91348 4.25295 -0.018639 0.011534 0.003642 1.09677 13.40678 4.12412 -0.051556 0.007173 -0.048320 6.57503 6.68345 0.35437 0.064136 -0.058648 -0.091292 5.67637 9.08623 0.62408 -0.011546 0.038944 0.037454 1.41426 0.85916 -0.08709 -0.018432 -0.042088 -0.074381 0.97956 14.43749 0.38712 -0.068953 0.027629 0.000027 7.53852 2.76950 4.03069 0.010298 0.009828 0.023767 7.82103 13.36623 3.56021 -0.047239 0.055798 -0.007619 5.22203 0.16830 7.96413 -0.058508 0.010179 -0.005183 -0.29276 7.85261 8.29866 0.043411 -0.046398 0.036649 0.33442 6.64788 9.14955 -0.011759 0.018839 -0.041606 3.51567 8.00266 -0.38408 -0.015574 -0.026469 0.054982 3.09162 6.49589 -0.54655 -0.009272 0.020704 0.075621 6.69196 10.67089 4.65707 -0.004333 -0.013850 -0.012468 6.69751 5.53103 5.26240 -0.041024 -0.005631 -0.027497 7.60355 10.32261 5.91916 -0.001007 0.003434 -0.002136 7.25311 5.39056 6.82838 0.026522 0.008672 -0.020666 2.56522 15.09688 8.34329 -0.033703 -0.030958 0.049603 2.44857 0.74321 9.71515 -0.031748 0.003602 0.001366 1.37049 14.93332 9.29836 0.004923 -0.027948 -0.006074 2.71000 1.89861 10.83013 0.076274 -0.010629 -0.005617 7.76916 11.35063 9.60569 0.057317 0.042149 -0.007512 7.94532 4.95471 8.64672 0.024073 0.005045 0.054252 6.42314 10.51540 9.74798 -0.024144 -0.013937 0.003423 6.38801 5.22255 8.74750 0.016522 0.000807 -0.023255 0.48788 10.11875 6.08062 -0.011365 -0.006083 0.016601 0.58663 6.14455 5.94242 0.055007 -0.014766 -0.014226 0.24192 11.34368 7.04430 -0.004250 -0.020861 0.010045 1.13183 5.01077 6.88848 0.028713 0.012808 -0.001001 3.61020 8.28760 3.11943 -0.004594 0.009681 -0.075824 3.99337 6.86465 2.67391 0.016935 0.056652 -0.031760 7.56770 1.86583 0.81032 0.012189 -0.014370 -0.011083 7.69573 0.49062 0.12338 0.000299 0.042869 -0.021775 5.13297 -0.76907 9.29641 0.030349 -0.019981 0.003816 3.92183 -1.46713 9.99280 -0.026163 -0.021142 0.021504 1.41853 2.57676 4.97489 -0.005856 0.019599 -0.027075 1.73293 13.69811 4.83905 0.005827 0.002298 0.021488 0.62293 2.10313 3.70942 0.005252 -0.006963 -0.014187 0.81388 14.29167 3.71998 0.003609 0.031033 0.009669 6.16359 7.60981 0.50836 -0.022474 -0.031885 -0.020214 5.51969 9.32088 1.58142 -0.085825 0.020495 -0.057510 7.53658 6.87284 0.36891 0.059063 0.015408 -0.004094 6.41181 9.68267 0.37314 -0.041124 -0.029530 0.016768 0.54512 1.24243 0.17580 -0.041922 0.021901 0.043716 0.07759 14.48589 0.75391 0.050011 -0.004434 -0.060422 2.11859 1.31291 0.41708 0.059945 0.049819 0.029696 1.25413 15.42762 0.23859 -0.003975 0.004825 -0.020376 7.43450 1.82504 4.31773 -0.002724 0.026658 -0.014601 7.58755 14.27616 3.87096 0.016962 -0.057082 -0.031328 7.04207 2.84151 3.16914 0.006252 -0.000621 -0.009672 7.13810 13.12027 2.87153 -0.006449 -0.018494 -0.012350 6.11188 0.10600 7.56407 0.029747 -0.045028 -0.026031 4.61155 -0.21853 7.29155 0.012001 0.031103 0.013534 ----------------------------------------------------------------------------------- total drift: -0.065971 -0.277608 0.032208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1627311552 eV energy without entropy= -680.1627311552 energy(sigma->0) = -680.16273116 d Force = 0.1239151E-01[ 0.553E-02, 0.193E-01] d Energy = 0.1306815E-01-0.677E-03 d Force = 0.2671719E+02[ 0.268E+02, 0.267E+02] d Ewald = 0.2671719E+02 0.453E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013068 1 .order -0.012392 -0.019251 -0.005532 (g-gl).g = 0.456E-01 g.g = 0.459E-01 gl.gl = 0.555E-01 g(Force) = 0.459E-01 g(Stress)= 0.000E+00 ortho =-0.121E-02 gamma = 0.82074 trial = 0.42889 opt step = 0.55399 (harmonic = 0.60181) maximal distance =0.01968782 next E = -680.163555 (d E = -0.01389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4283850E-03 (-0.5724098E-01) number of electron 560.0000029 magnetization augmentation part 34.7810477 magnetization free energy = -0.670701621751E+03 energy without entropy= -0.670701621751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1219531E-02 (-0.1371101E-02) number of electron 560.0000029 magnetization augmentation part 34.7815586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.670702841281E+03 energy without entropy= -0.670702841281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6100992E-04 (-0.3176162E-04) number of electron 560.0000029 magnetization augmentation part 34.7815586 magnetization free energy = -0.670702780271E+03 energy without entropy= -0.670702780271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9780 2 -38.9631 3 -38.4684 4 -38.5728 5 -38.3580 6 -38.5329 7 -38.7008 8 -38.5610 9 -42.8176 10 -42.5583 11 -43.2235 12 -43.2700 13 -43.7899 14 -43.4165 15 -43.4397 16 -43.2576 17 -98.2732 18 -98.0964 19 -98.2057 20 -98.4209 21 -98.9174 22 -98.3588 23 -98.0036 24 -97.8565 25 -97.4304 26 -96.8671 27 -96.7696 28 -97.2296 29 -96.6448 30 -96.4575 31 -97.6545 32 -97.0924 33 -78.0232 34 -77.7782 35 -77.8113 36 -77.8847 37 -78.1368 38 -77.5116 39 -77.6071 40 -77.6944 41 -77.5628 42 -78.2484 43 -78.0040 44 -78.3471 45 -77.9309 46 -77.8348 47 -77.6233 48 -77.8271 49 -79.4515 50 -80.4196 51 -78.8585 52 -78.3565 53 -78.6448 54 -79.0820 55 -78.7016 56 -78.1034 57 -78.7266 58 -78.8882 59 -79.4837 60 -77.7113 61 -77.5593 62 -78.6099 63 -77.5463 64 -78.4026 65 -78.0663 66 -78.5298 67 -78.1041 68 -77.4576 69 -77.5367 70 -77.9547 71 -77.4451 72 -78.5145 73 -77.9915 74 -77.5110 75 -77.4147 76 -77.7641 77 -78.8141 78 -78.5487 79 -78.8927 80 -78.9522 81 -78.7644 82 -77.8982 83 -78.4887 84 -78.2726 85 -78.5731 86 -78.6164 87 -42.1451 88 -43.3000 89 -43.9546 90 -44.0793 91 -42.2840 92 -42.2264 93 -42.1217 94 -41.2125 95 -41.8747 96 -41.6952 97 -41.9373 98 -43.2495 99 -42.0283 100 -41.6552 101 -41.7553 102 -41.5374 103 -42.4465 104 -42.6078 105 -41.7588 106 -42.2168 107 -42.7058 108 -42.9118 109 -41.4018 110 -41.9319 111 -41.6252 112 -42.2660 113 -41.9650 114 -42.1886 115 -41.8144 116 -41.8531 117 -41.6591 118 -41.8853 119 -42.7670 120 -42.4656 121 -41.3397 122 -42.5184 123 -41.5730 124 -40.7778 125 -41.7016 126 -42.0257 127 -41.5295 128 -41.6145 129 -42.3438 130 -42.1222 E-fermi : -3.5528 XC(G=0): -4.1719 alpha+bet : -3.3226 Fermi energy: -3.5528374756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7146 2.00000 2 -31.6911 2.00000 3 -31.4328 2.00000 4 -31.3012 2.00000 5 -31.2953 2.00000 6 -31.2470 2.00000 7 -31.2172 2.00000 8 -31.0980 2.00000 9 -27.2992 2.00000 10 -26.7896 2.00000 11 -26.6574 2.00000 12 -26.6228 2.00000 13 -26.5637 2.00000 14 -26.5426 2.00000 15 -26.3278 2.00000 16 -26.2392 2.00000 17 -25.0239 2.00000 18 -24.0931 2.00000 19 -23.9762 2.00000 20 -23.7634 2.00000 21 -23.7617 2.00000 22 -23.5980 2.00000 23 -23.5873 2.00000 24 -23.5611 2.00000 25 -23.4540 2.00000 26 -23.3640 2.00000 27 -23.3582 2.00000 28 -23.3403 2.00000 29 -23.2224 2.00000 30 -23.1794 2.00000 31 -23.1665 2.00000 32 -23.1618 2.00000 33 -23.1584 2.00000 34 -23.1140 2.00000 35 -23.0795 2.00000 36 -23.0166 2.00000 37 -22.9178 2.00000 38 -22.7842 2.00000 39 -22.7226 2.00000 40 -22.6436 2.00000 41 -22.5967 2.00000 42 -22.5864 2.00000 43 -22.5418 2.00000 44 -22.5086 2.00000 45 -22.4980 2.00000 46 -22.4731 2.00000 47 -22.4567 2.00000 48 -22.4458 2.00000 49 -22.4204 2.00000 50 -22.4122 2.00000 51 -22.3884 2.00000 52 -22.3750 2.00000 53 -22.3490 2.00000 54 -22.3087 2.00000 55 -22.2920 2.00000 56 -22.2716 2.00000 57 -22.2278 2.00000 58 -22.1631 2.00000 59 -22.0834 2.00000 60 -22.0517 2.00000 61 -21.8889 2.00000 62 -21.7490 2.00000 63 -17.3747 2.00000 64 -17.0471 2.00000 65 -16.9252 2.00000 66 -16.7965 2.00000 67 -16.5742 2.00000 68 -16.3868 2.00000 69 -16.2430 2.00000 70 -16.1113 2.00000 71 -15.2757 2.00000 72 -15.2453 2.00000 73 -15.2263 2.00000 74 -15.1904 2.00000 75 -15.1726 2.00000 76 -15.1061 2.00000 77 -15.0192 2.00000 78 -14.9556 2.00000 79 -14.9210 2.00000 80 -14.9015 2.00000 81 -14.8563 2.00000 82 -14.8244 2.00000 83 -14.8044 2.00000 84 -14.8024 2.00000 85 -14.7851 2.00000 86 -14.7814 2.00000 87 -14.7589 2.00000 88 -14.7443 2.00000 89 -14.7244 2.00000 90 -14.7160 2.00000 91 -14.6996 2.00000 92 -14.6458 2.00000 93 -14.5963 2.00000 94 -14.5616 2.00000 95 -12.9891 2.00000 96 -12.8341 2.00000 97 -12.7282 2.00000 98 -12.6426 2.00000 99 -12.5695 2.00000 100 -12.4087 2.00000 101 -12.1884 2.00000 102 -12.0951 2.00000 103 -11.8506 2.00000 104 -11.8293 2.00000 105 -11.7874 2.00000 106 -11.7003 2.00000 107 -11.4850 2.00000 108 -11.4147 2.00000 109 -11.3661 2.00000 110 -11.3500 2.00000 111 -11.3093 2.00000 112 -11.2045 2.00000 113 -11.1499 2.00000 114 -11.0319 2.00000 115 -11.0261 2.00000 116 -10.9454 2.00000 117 -10.9202 2.00000 118 -10.9177 2.00000 119 -10.8671 2.00000 120 -10.8421 2.00000 121 -10.7549 2.00000 122 -10.7435 2.00000 123 -10.6667 2.00000 124 -10.4963 2.00000 125 -10.4214 2.00000 126 -10.3763 2.00000 127 -10.3291 2.00000 128 -10.2884 2.00000 129 -10.2531 2.00000 130 -10.1956 2.00000 131 -10.1340 2.00000 132 -9.9866 2.00000 133 -9.8881 2.00000 134 -9.8421 2.00000 135 -9.7903 2.00000 136 -9.7698 2.00000 137 -9.7193 2.00000 138 -9.6251 2.00000 139 -9.5916 2.00000 140 -9.5022 2.00000 141 -9.4730 2.00000 142 -9.4560 2.00000 143 -9.3747 2.00000 144 -9.3323 2.00000 145 -9.2841 2.00000 146 -9.2558 2.00000 147 -9.1658 2.00000 148 -9.1472 2.00000 149 -9.1199 2.00000 150 -9.0789 2.00000 151 -9.0616 2.00000 152 -9.0356 2.00000 153 -9.0155 2.00000 154 -8.9227 2.00000 155 -8.8521 2.00000 156 -8.8321 2.00000 157 -8.6741 2.00000 158 -8.5289 2.00000 159 -8.3904 2.00000 160 -8.3002 2.00000 161 -8.2241 2.00000 162 -8.1177 2.00000 163 -8.0192 2.00000 164 -7.9390 2.00000 165 -7.8258 2.00000 166 -7.6946 2.00000 167 -7.5852 2.00000 168 -7.4414 2.00000 169 -7.3919 2.00000 170 -7.3263 2.00000 171 -7.3128 2.00000 172 -7.1925 2.00000 173 -7.1237 2.00000 174 -7.0818 2.00000 175 -7.0445 2.00000 176 -6.9820 2.00000 177 -6.9454 2.00000 178 -6.9417 2.00000 179 -6.8769 2.00000 180 -6.8521 2.00000 181 -6.7960 2.00000 182 -6.7568 2.00000 183 -6.7428 2.00000 184 -6.7001 2.00000 185 -6.6830 2.00000 186 -6.6395 2.00000 187 -6.6114 2.00000 188 -6.5776 2.00000 189 -6.5254 2.00000 190 -6.5132 2.00000 191 -6.4990 2.00000 192 -6.4846 2.00000 193 -6.4483 2.00000 194 -6.4128 2.00000 195 -6.3996 2.00000 196 -6.3702 2.00000 197 -6.3558 2.00000 198 -6.3231 2.00000 199 -6.2903 2.00000 200 -6.2772 2.00000 201 -6.2457 2.00000 202 -6.1897 2.00000 203 -6.1796 2.00000 204 -6.1336 2.00000 205 -6.1262 2.00000 206 -6.1010 2.00000 207 -6.0926 2.00000 208 -6.0505 2.00000 209 -6.0199 2.00000 210 -5.9558 2.00000 211 -5.9345 2.00000 212 -5.9051 2.00000 213 -5.8981 2.00000 214 -5.8846 2.00000 215 -5.8540 2.00000 216 -5.8019 2.00000 217 -5.7865 2.00000 218 -5.7546 2.00000 219 -5.7062 2.00000 220 -5.6957 2.00000 221 -5.6514 2.00000 222 -5.6479 2.00000 223 -5.5958 2.00000 224 -5.5660 2.00000 225 -5.5527 2.00000 226 -5.5390 2.00000 227 -5.4817 2.00000 228 -5.4602 2.00000 229 -5.4488 2.00000 230 -5.4354 2.00000 231 -5.4302 2.00000 232 -5.3709 2.00000 233 -5.3212 2.00000 234 -5.2180 2.00000 235 -5.1367 2.00000 236 -5.1239 2.00000 237 -5.0467 2.00000 238 -5.0392 2.00000 239 -5.0253 2.00000 240 -4.9960 2.00000 241 -4.9675 2.00000 242 -4.9311 2.00000 243 -4.8593 2.00000 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0.211E+02 -.424E+02 0.476E-12 -.210E-12 0.222E-11 -.519E+02 -.212E+02 0.422E+02 0.443E-01 -.180E+00 0.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16360 8.36419 3.77319 0.020485 -0.020924 0.009983 5.24527 7.93679 6.38285 0.003035 -0.046229 0.037264 5.73136 13.12283 5.94708 0.010422 -0.002773 -0.008287 5.67664 2.82546 6.49126 0.016899 -0.012849 -0.014203 0.11226 -0.04489 6.14978 0.007135 -0.000824 0.003538 3.79748 0.09274 3.55749 0.002145 0.019437 -0.002946 2.76755 4.90853 4.13061 0.000575 -0.004870 0.013973 2.83097 11.14146 4.62292 0.018646 -0.026004 -0.033429 9.05710 12.18909 4.71214 0.010072 0.021861 -0.001594 8.83755 3.99361 5.03336 -0.014109 -0.020325 0.039569 2.05890 13.07133 1.29822 -0.013346 0.003874 0.017210 1.70056 2.85999 8.48222 -0.031689 -0.026990 0.049008 1.63640 7.56533 1.41796 -0.020236 -0.081588 0.099592 2.25115 8.13636 8.09063 -0.042485 0.009711 -0.012811 6.37255 4.99753 1.44531 -0.043229 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-0.017722 6.11194 0.10520 7.56361 0.045945 -0.048329 -0.033258 4.61069 -0.21834 7.29237 0.032219 0.042482 0.032321 ----------------------------------------------------------------------------------- total drift: -0.033825 -0.286602 -0.059308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1636930924 eV energy without entropy= -680.1636930924 energy(sigma->0) = -680.16369309 d Force = 0.8838966E-03[ 0.154E-03, 0.161E-02] d Energy = 0.9619372E-03-0.780E-04 d Force = 0.7813479E+01[ 0.782E+01, 0.781E+01] d Ewald = 0.7813480E+01-0.846E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2649118E-02 (-0.4794271E+00) number of electron 560.0000032 magnetization augmentation part 34.7858736 magnetization free energy = -0.670705490400E+03 energy without entropy= -0.670705490400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9950240E-02 (-0.1151613E-01) number of electron 560.0000032 magnetization augmentation part 34.7845680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 0.8866 free energy = -0.670715440640E+03 energy without entropy= -0.670715440640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6052911E-03 (-0.2815867E-03) number of electron 560.0000032 magnetization augmentation part 34.7849979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.0621 1.7875 free energy = -0.670714835349E+03 energy without entropy= -0.670714835349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1434176E-03 (-0.2583865E-03) number of electron 560.0000032 magnetization augmentation part 34.7852883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.1608 0.9431 0.9431 free energy = -0.670714691931E+03 energy without entropy= -0.670714691931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1095613E-04 (-0.5017603E-04) number of electron 560.0000032 magnetization augmentation part 34.7852883 magnetization free energy = -0.670714680975E+03 energy without entropy= -0.670714680975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9815 2 -38.9629 3 -38.4726 4 -38.5839 5 -38.3655 6 -38.5363 7 -38.7134 8 -38.5602 9 -42.8224 10 -42.5645 11 -43.2277 12 -43.2686 13 -43.7805 14 -43.4143 15 -43.4457 16 -43.2641 17 -98.2798 18 -98.0912 19 -98.2149 20 -98.4320 21 -98.9187 22 -98.3603 23 -98.0097 24 -97.8521 25 -97.4363 26 -96.8659 27 -96.7704 28 -97.2387 29 -96.6488 30 -96.4586 31 -97.6609 32 -97.0954 33 -78.0376 34 -77.7737 35 -77.8057 36 -77.8558 37 -78.1505 38 -77.5168 39 -77.5962 40 -77.7065 41 -77.5637 42 -78.2460 43 -78.0162 44 -78.3591 45 -77.9562 46 -77.8456 47 -77.6123 48 -77.8529 49 -79.4529 50 -80.4113 51 -78.8609 52 -78.3616 53 -78.6530 54 -79.0886 55 -78.6969 56 -78.0957 57 -78.7279 58 -78.8888 59 -79.5002 60 -77.7152 61 -77.5531 62 -78.6049 63 -77.5594 64 -78.4059 65 -78.0755 66 -78.5489 67 -78.0890 68 -77.4678 69 -77.5440 70 -77.9637 71 -77.4312 72 -78.5217 73 -77.9865 74 -77.5176 75 -77.4170 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10305.67105 -44.36234 -22.20370 -46.50699 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.84795 -10.49569 -8.18951 0.27899 0.07911 0.56912 ------------------------------------------------------------------------------------- Total -4.53177 -3.07758 -2.93362 -3.03105 -0.59442 0.10671 in kB -2.04772 -1.39063 -1.32558 -1.36961 -0.26859 0.04822 external pressure = -1.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.16421 8.36392 3.77360 0.018846 -0.013958 0.014444 5.24462 7.93491 6.38698 0.013256 -0.038579 0.035392 5.73034 13.12303 5.94691 0.007828 -0.004700 -0.012061 5.67691 2.82448 6.49321 0.019428 -0.013623 -0.010280 0.11189 -0.04322 6.14971 0.009068 -0.000170 0.005467 3.79742 0.09402 3.55595 0.000535 0.019052 -0.003119 2.76982 4.90870 4.13136 0.000971 -0.008313 0.013773 2.83077 11.13859 4.62110 0.015303 -0.024148 -0.033671 9.05623 12.18853 4.71131 0.005340 0.023521 -0.008050 8.83789 3.99334 5.03507 -0.011790 -0.012172 0.043487 2.05651 13.07390 1.30042 -0.011424 0.007442 0.014346 1.70089 2.85978 8.48148 -0.052150 -0.024509 0.055433 1.63553 7.56446 1.42252 -0.034099 -0.038551 0.069010 2.24895 8.13644 8.09114 -0.050121 -0.000269 -0.021545 6.37707 4.99648 1.44386 -0.032814 -0.044615 -0.004757 5.81252 12.87905 9.51266 0.006328 -0.012642 -0.006189 8.56823 13.35572 7.88905 0.010125 0.003398 0.070307 8.70971 2.52312 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13.60143 8.25309 -0.006524 -0.017442 0.007453 7.40060 2.28045 8.65378 -0.078481 0.007068 0.018722 9.38504 14.40602 8.49296 -0.010188 -0.023209 -0.049651 0.12755 1.46853 8.39193 -0.001650 -0.037174 -0.006157 5.26946 9.64174 8.82428 -0.033508 0.049001 -0.040695 3.61040 6.77036 8.41970 -0.009422 -0.040303 -0.004769 2.87410 9.92700 8.49904 -0.018721 -0.012725 -0.024460 2.30597 4.74758 8.18244 0.033387 0.013177 0.014372 8.64034 13.43084 6.39001 -0.001407 0.002534 -0.013455 8.61346 2.63196 6.58064 0.023716 -0.016420 -0.034365 4.43679 10.66929 6.77140 -0.002741 -0.053722 0.131944 4.07603 5.29073 6.55058 -0.015125 0.025856 0.006576 0.50485 7.55199 8.84749 -0.056691 0.002530 -0.043544 2.75717 7.37911 -0.29097 -0.034309 0.009292 0.071464 7.42789 11.01717 5.22285 -0.026617 0.022086 -0.003637 7.33374 5.08093 5.86221 0.016020 0.019845 -0.019094 2.30396 15.25461 9.29196 0.024284 0.062218 0.106711 2.56546 1.74390 9.88411 0.026944 -0.000971 0.015661 6.91653 11.31272 10.11366 0.014793 -0.009230 -0.008884 7.23360 5.59266 8.39223 0.026110 0.015906 0.026930 0.55454 11.09561 6.12575 0.011739 -0.021402 -0.007677 0.63583 5.17153 6.04469 0.076187 0.001601 0.058857 3.22050 7.48104 2.67974 -0.109880 -0.069812 -0.115177 4.34352 4.38531 1.34360 0.083050 0.048949 -0.026990 3.54930 11.84611 1.93306 0.026277 0.055279 0.019216 8.43825 4.79205 1.35906 0.053709 -0.009866 0.040954 8.52626 10.01366 1.42508 0.056400 -0.003865 0.004322 1.23477 5.38495 1.72271 0.046361 -0.089292 0.032411 0.60886 11.76350 1.21537 -0.011369 -0.021446 0.033240 9.22510 7.09315 1.65528 -0.110294 0.040140 0.012042 1.31204 9.47834 1.64048 -0.027693 0.082310 0.052394 4.05574 1.92447 1.07983 -0.017948 -0.002713 -0.055074 3.77025 14.17242 1.56021 -0.009873 -0.033038 0.011844 6.21160 2.97929 1.72846 -0.006183 0.032946 -0.033421 5.84272 12.79936 1.73275 -0.001495 0.019574 -0.016695 9.18830 5.53495 3.54654 -0.008653 -0.002588 0.010236 0.18957 10.72556 3.38316 -0.024418 0.030056 -0.037386 4.33269 2.87738 3.30315 -0.028981 0.010475 0.021315 4.48388 13.25743 3.70618 -0.011173 -0.020739 -0.021918 8.20135 1.30699 0.31373 0.004210 0.030946 0.000982 4.91162 -1.48110 9.99349 -0.085266 0.059915 -0.046258 0.81429 2.91334 4.25400 0.001051 -0.004626 -0.008920 1.09551 13.40704 4.12289 -0.014696 -0.039843 -0.007087 6.58262 6.68146 0.34566 0.035028 -0.105304 -0.057368 5.67038 9.08097 0.62667 -0.042788 0.012375 0.050376 1.41315 0.86059 -0.08612 0.052975 -0.021157 -0.049805 0.97689 14.43826 0.38294 0.016198 0.029352 -0.013965 7.54072 2.77008 4.03020 0.013278 0.059121 0.029610 7.81930 13.36567 3.55776 -0.012397 0.012524 0.000361 5.22322 0.16834 7.96522 0.009640 0.002084 -0.025213 -0.29503 7.84727 8.30077 0.072658 -0.052384 0.048311 0.33593 6.64120 9.14688 -0.008791 0.002841 -0.035268 3.50473 8.00315 -0.37969 0.042804 0.015719 0.039811 3.08890 6.49387 -0.52884 0.009965 -0.016248 0.052869 6.68908 10.66870 4.65705 -0.013081 -0.017765 -0.019477 6.69781 5.52842 5.26417 -0.019560 -0.016566 -0.006170 7.60285 10.32294 5.91723 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9.99052 -0.006534 -0.034688 0.036345 1.41786 2.57745 4.97408 -0.005662 0.014242 -0.026158 1.73197 13.69823 4.83894 -0.012504 -0.006027 -0.002203 0.62015 2.10359 3.70900 0.008779 -0.001026 -0.003992 0.81427 14.29064 3.71827 -0.012746 0.070532 -0.001365 6.16353 7.60266 0.50337 -0.005263 -0.011900 -0.027703 5.51993 9.30994 1.58601 -0.099022 0.025956 -0.047474 7.54331 6.87439 0.37262 0.054853 0.027566 -0.009884 6.40133 9.68063 0.37512 -0.000793 0.002180 -0.006763 0.54473 1.24546 0.17557 -0.055556 0.030183 0.051457 0.07479 14.48651 0.74400 -0.039776 -0.008360 -0.021914 2.11957 1.31791 0.41443 0.013324 0.016512 0.000901 1.25247 15.42874 0.23905 -0.000470 0.005156 -0.027786 7.43461 1.82790 4.32035 -0.009674 -0.017004 -0.013221 7.58582 14.27450 3.86718 0.007974 -0.005726 -0.012527 7.04266 2.84277 3.16974 0.007929 -0.009624 -0.010229 7.13751 13.11961 2.86925 -0.028281 -0.029563 -0.033293 6.11311 0.10201 7.56168 -0.044401 -0.043222 0.004098 4.60912 -0.21689 7.29522 0.011940 0.027498 0.002879 ----------------------------------------------------------------------------------- total drift: -0.029178 -0.261735 -0.037849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1755344718 eV energy without entropy= -680.1755344718 energy(sigma->0) = -680.17553447 d Force = 0.1161689E-01[ 0.755E-02, 0.157E-01] d Energy = 0.1184138E-01-0.224E-03 d Force = 0.1480033E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1480034E+02-0.622E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011841 1 .order -0.011617 -0.015680 -0.007554 (g-gl).g = 0.333E-01 g.g = 0.336E-01 gl.gl = 0.459E-01 g(Force) = 0.336E-01 g(Stress)= 0.000E+00 ortho = 0.123E-02 gamma = 0.72677 trial = 0.45391 opt step = 0.87584 (harmonic = 0.87584) maximal distance =0.02558985 next E = -680.178821 (d E = -0.01513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4704540E-02 (-0.4156808E+00) number of electron 560.0000034 magnetization augmentation part 34.7892743 magnetization free energy = -0.670709987391E+03 energy without entropy= -0.670709987391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8950419E-02 (-0.1020603E-01) number of electron 560.0000034 magnetization augmentation part 34.7880400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 0.8807 free energy = -0.670718937810E+03 energy without entropy= -0.670718937810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5600813E-03 (-0.2330853E-03) number of electron 560.0000034 magnetization augmentation part 34.7884123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 1.0514 1.8195 free energy = -0.670718377729E+03 energy without entropy= -0.670718377729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1126295E-03 (-0.2343700E-03) number of electron 560.0000034 magnetization augmentation part 34.7886272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.1460 0.9551 0.9551 free energy = -0.670718265099E+03 energy without entropy= -0.670718265099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1124482E-04 (-0.4646645E-04) number of electron 560.0000034 magnetization augmentation part 34.7886272 magnetization free energy = -0.670718253855E+03 energy without entropy= -0.670718253855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9845 2 -38.9615 3 -38.4782 4 -38.5931 5 -38.3733 6 -38.5418 7 -38.7248 8 -38.5593 9 -42.8275 10 -42.5702 11 -43.2331 12 -43.2670 13 -43.7721 14 -43.4119 15 -43.4516 16 -43.2727 17 -98.2864 18 -98.0881 19 -98.2210 20 -98.4389 21 -98.9215 22 -98.3603 23 -98.0178 24 -97.8489 25 -97.4409 26 -96.8632 27 -96.7721 28 -97.2467 29 -96.6531 30 -96.4615 31 -97.6657 32 -97.0984 33 -78.0508 34 -77.7683 35 -77.7996 36 -77.8300 37 -78.1653 38 -77.5222 39 -77.5863 40 -77.7167 41 -77.5631 42 -78.2432 43 -78.0284 44 -78.3710 45 -77.9822 46 -77.8535 47 -77.6010 48 -77.8701 49 -79.4532 50 -80.4043 51 -78.8625 52 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----------------------------------------------------------------------------------------------- 0.497E+02 0.209E+02 -.430E+02 -.540E-12 -.878E-12 -.471E-11 -.498E+02 -.211E+02 0.431E+02 -.115E-03 -.140E-02 0.186E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16478 8.36366 3.77397 0.019568 -0.010118 0.018761 5.24401 7.93317 6.39082 0.018597 -0.034610 0.041159 5.72940 13.12322 5.94674 0.002512 -0.006689 -0.016530 5.67716 2.82357 6.49502 0.020498 -0.012961 -0.007185 0.11155 -0.04167 6.14963 0.011305 -0.001510 0.005906 3.79735 0.09522 3.55453 -0.001501 0.018622 -0.002561 2.77193 4.90885 4.13206 -0.000464 -0.010792 0.012871 2.83059 11.13592 4.61941 0.013448 -0.022101 -0.032699 9.05541 12.18801 4.71054 0.001046 0.027295 -0.014075 8.83821 3.99310 5.03666 -0.013109 -0.002738 0.043802 2.05429 13.07630 1.30246 -0.009793 0.016369 0.010658 1.70120 2.85959 8.48079 -0.070509 -0.020559 0.059297 1.63473 7.56366 1.42675 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3.86443 -0.009856 0.069982 0.010532 7.04305 2.84360 3.17002 0.016774 -0.014663 0.000867 7.13705 13.11902 2.86761 -0.045301 -0.033937 -0.048791 6.11420 0.09905 7.55988 -0.127771 -0.037655 0.038183 4.60767 -0.21555 7.29787 -0.007705 0.014128 -0.025326 ----------------------------------------------------------------------------------- total drift: -0.012844 -0.265614 0.070081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1790694253 eV energy without entropy= -680.1790694253 energy(sigma->0) = -680.17906943 d Force = 0.3642878E-02[ 0.264E-03, 0.702E-02] d Energy = 0.3534954E-02 0.108E-03 d Force = 0.1382265E+02[ 0.139E+02, 0.138E+02] d Ewald = 0.1382266E+02-0.816E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4294663E-02 (-0.2179513E+00) number of electron 560.0000034 magnetization augmentation part 34.7900621 magnetization free energy = -0.670722559763E+03 energy without entropy= -0.670722559763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4653900E-02 (-0.5230980E-02) number of electron 560.0000034 magnetization augmentation part 34.7890813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 0.9086 free energy = -0.670727213663E+03 energy without entropy= -0.670727213663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2545783E-03 (-0.1095248E-03) number of electron 560.0000034 magnetization augmentation part 34.7895348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 1.0285 1.7221 free energy = -0.670726959085E+03 energy without entropy= -0.670726959085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2295239E-04 (-0.1013726E-03) number of electron 560.0000034 magnetization augmentation part 34.7896278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.9393 0.9528 0.9528 free energy = -0.670726936132E+03 energy without entropy= -0.670726936132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8314564E-05 (-0.1862089E-04) number of electron 560.0000034 magnetization augmentation part 34.7896278 magnetization free energy = -0.670726944447E+03 energy without entropy= -0.670726944447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9844 2 -38.9621 3 -38.4804 4 -38.5961 5 -38.3757 6 -38.5439 7 -38.7308 8 -38.5614 9 -42.8262 10 -42.5710 11 -43.2310 12 -43.2719 13 -43.7684 14 -43.4124 15 -43.4565 16 -43.2773 17 -98.2892 18 -98.0925 19 -98.2203 20 -98.4405 21 -98.9266 22 -98.3559 23 -98.0257 24 -97.8469 25 -97.4455 26 -96.8612 27 -96.7753 28 -97.2499 29 -96.6544 30 -96.4650 31 -97.6651 32 -97.1035 33 -78.0505 34 -77.7713 35 -77.8068 36 -77.8459 37 -78.1684 38 -77.5148 39 -77.5964 40 -77.7223 41 -77.5599 42 -78.2468 43 -78.0251 44 -78.3770 45 -77.9756 46 -77.8522 47 -77.6103 48 -77.8657 49 -79.4592 50 -80.3976 51 -78.8604 52 -78.3665 53 -78.6598 54 -79.0996 55 -78.6915 56 -78.0887 57 -78.7279 58 -78.8933 59 -79.5275 60 -77.7295 61 -77.5464 62 -78.6080 63 -77.5569 64 -78.4195 65 -78.0794 66 -78.5711 67 -78.0773 68 -77.4851 69 -77.5500 70 -77.9882 71 -77.4187 72 -78.5276 73 -77.9881 74 -77.5254 75 -77.4164 76 -77.7787 77 -78.8400 78 -78.5678 79 -78.8885 80 -78.9608 81 -78.7781 82 -77.8937 83 -78.4980 84 -78.2916 85 -78.5816 86 -78.6335 87 -42.1768 88 -43.3097 89 -43.9625 90 -44.0678 91 -42.2903 92 -42.2056 93 -42.1328 94 -41.2184 95 -41.9249 96 -41.7054 97 -41.9396 98 -43.2400 99 -41.9894 100 -41.6230 101 -41.7526 102 -41.5407 103 -42.4443 104 -42.6070 105 -41.7509 106 -42.2230 107 -42.7137 108 -42.9387 109 -41.4240 110 -41.9445 111 -41.6639 112 -42.2893 113 -41.9947 114 -42.1527 115 -41.8242 116 -41.8620 117 -41.6685 118 -41.9323 119 -42.7562 120 -42.5066 121 -41.3004 122 -42.5838 123 -41.5194 124 -40.7883 125 -41.7316 126 -42.0879 127 -41.5442 128 -41.6239 129 -42.3190 130 -42.1628 E-fermi : -3.5531 XC(G=0): -4.1716 alpha+bet : -3.3226 Fermi energy: -3.5531400020 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3714 2.00000 53 -22.3345 2.00000 54 -22.3116 2.00000 55 -22.3053 2.00000 56 -22.2892 2.00000 57 -22.1987 2.00000 58 -22.1846 2.00000 59 -22.0871 2.00000 60 -22.0654 2.00000 61 -21.9194 2.00000 62 -21.7772 2.00000 63 -17.3802 2.00000 64 -17.0619 2.00000 65 -16.9454 2.00000 66 -16.8083 2.00000 67 -16.5668 2.00000 68 -16.3920 2.00000 69 -16.2518 2.00000 70 -16.1200 2.00000 71 -15.2774 2.00000 72 -15.2519 2.00000 73 -15.2309 2.00000 74 -15.1954 2.00000 75 -15.1730 2.00000 76 -15.1076 2.00000 77 -15.0471 2.00000 78 -14.9844 2.00000 79 -14.9503 2.00000 80 -14.9045 2.00000 81 -14.8557 2.00000 82 -14.8454 2.00000 83 -14.8256 2.00000 84 -14.8142 2.00000 85 -14.8079 2.00000 86 -14.7821 2.00000 87 -14.7697 2.00000 88 -14.7555 2.00000 89 -14.7358 2.00000 90 -14.7266 2.00000 91 -14.7106 2.00000 92 -14.6635 2.00000 93 -14.6125 2.00000 94 -14.5775 2.00000 95 -12.9834 2.00000 96 -12.8280 2.00000 97 -12.7503 2.00000 98 -12.6343 2.00000 99 -12.5896 2.00000 100 -12.4343 2.00000 101 -12.1977 2.00000 102 -12.1017 2.00000 103 -11.8668 2.00000 104 -11.8155 2.00000 105 -11.7826 2.00000 106 -11.7190 2.00000 107 -11.4922 2.00000 108 -11.4116 2.00000 109 -11.3721 2.00000 110 -11.3489 2.00000 111 -11.3033 2.00000 112 -11.2153 2.00000 113 -11.1484 2.00000 114 -11.0452 2.00000 115 -11.0291 2.00000 116 -10.9729 2.00000 117 -10.9414 2.00000 118 -10.9379 2.00000 119 -10.8813 2.00000 120 -10.8580 2.00000 121 -10.7805 2.00000 122 -10.7506 2.00000 123 -10.6884 2.00000 124 -10.4683 2.00000 125 -10.4351 2.00000 126 -10.3866 2.00000 127 -10.3344 2.00000 128 -10.2970 2.00000 129 -10.2597 2.00000 130 -10.2094 2.00000 131 -10.1627 2.00000 132 -9.9988 2.00000 133 -9.9010 2.00000 134 -9.8553 2.00000 135 -9.7865 2.00000 136 -9.7605 2.00000 137 -9.7222 2.00000 138 -9.6465 2.00000 139 -9.6133 2.00000 140 -9.5058 2.00000 141 -9.4939 2.00000 142 -9.4811 2.00000 143 -9.3913 2.00000 144 -9.3259 2.00000 145 -9.2857 2.00000 146 -9.2789 2.00000 147 -9.1713 2.00000 148 -9.1548 2.00000 149 -9.1342 2.00000 150 -9.0900 2.00000 151 -9.0702 2.00000 152 -9.0492 2.00000 153 -9.0082 2.00000 154 -8.9324 2.00000 155 -8.8711 2.00000 156 -8.8417 2.00000 157 -8.6761 2.00000 158 -8.5355 2.00000 159 -8.4005 2.00000 160 -8.3163 2.00000 161 -8.2298 2.00000 162 -8.1188 2.00000 163 -8.0172 2.00000 164 -7.9497 2.00000 165 -7.8562 2.00000 166 -7.7177 2.00000 167 -7.5960 2.00000 168 -7.4663 2.00000 169 -7.4085 2.00000 170 -7.3309 2.00000 171 -7.3247 2.00000 172 -7.2044 2.00000 173 -7.1352 2.00000 174 -7.1165 2.00000 175 -7.0604 2.00000 176 -7.0021 2.00000 177 -6.9657 2.00000 178 -6.9611 2.00000 179 -6.8881 2.00000 180 -6.8693 2.00000 181 -6.8070 2.00000 182 -6.7699 2.00000 183 -6.7493 2.00000 184 -6.7102 2.00000 185 -6.6932 2.00000 186 -6.6432 2.00000 187 -6.6186 2.00000 188 -6.5884 2.00000 189 -6.5337 2.00000 190 -6.5227 2.00000 191 -6.5073 2.00000 192 -6.4945 2.00000 193 -6.4526 2.00000 194 -6.4255 2.00000 195 -6.4098 2.00000 196 -6.3795 2.00000 197 -6.3627 2.00000 198 -6.3339 2.00000 199 -6.3014 2.00000 200 -6.2828 2.00000 201 -6.2543 2.00000 202 -6.2020 2.00000 203 -6.1904 2.00000 204 -6.1457 2.00000 205 -6.1319 2.00000 206 -6.1129 2.00000 207 -6.0984 2.00000 208 -6.0639 2.00000 209 -6.0269 2.00000 210 -5.9601 2.00000 211 -5.9364 2.00000 212 -5.9240 2.00000 213 -5.9123 2.00000 214 -5.8994 2.00000 215 -5.8613 2.00000 216 -5.8075 2.00000 217 -5.7932 2.00000 218 -5.7722 2.00000 219 -5.7160 2.00000 220 -5.7107 2.00000 221 -5.6718 2.00000 222 -5.6480 2.00000 223 -5.6037 2.00000 224 -5.5747 2.00000 225 -5.5604 2.00000 226 -5.5551 2.00000 227 -5.4891 2.00000 228 -5.4758 2.00000 229 -5.4649 2.00000 230 -5.4490 2.00000 231 -5.4342 2.00000 232 -5.3848 2.00000 233 -5.3308 2.00000 234 -5.2345 2.00000 235 -5.1579 2.00000 236 -5.1402 2.00000 237 -5.0558 2.00000 238 -5.0536 2.00000 239 -5.0403 2.00000 240 -5.0089 2.00000 241 -4.9691 2.00000 242 -4.9483 2.00000 243 -4.8685 2.00000 244 -4.8386 2.00000 245 -4.8308 2.00000 246 -4.8192 2.00000 247 -4.7414 2.00000 248 -4.7029 2.00000 249 -4.6630 2.00000 250 -4.6369 2.00000 251 -4.5601 2.00000 252 -4.5407 2.00000 253 -4.5328 2.00000 254 -4.5111 2.00000 255 -4.4987 2.00000 256 -4.4775 2.00000 257 -4.4643 2.00000 258 -4.4280 2.00000 259 -4.4051 2.00000 260 -4.3911 2.00000 261 -4.3747 2.00000 262 -4.3518 2.00000 263 -4.3381 2.00000 264 -4.3236 2.00000 265 -4.2907 2.00000 266 -4.2730 2.00000 267 -4.2442 2.00000 268 -4.2032 2.00000 269 -4.1959 2.00000 270 -4.1619 2.00000 271 -4.1316 2.00000 272 -4.0962 2.00000 273 -4.0938 2.00000 274 -4.0529 2.00000 275 -4.0202 2.00000 276 -3.9763 2.00000 277 -3.9633 2.00000 278 -3.9154 2.00000 279 -3.8989 2.00000 280 -3.8270 2.00000 281 0.5837 0.00000 282 1.0159 0.00000 283 1.4567 0.00000 284 1.5901 0.00000 285 1.6891 0.00000 286 1.9212 0.00000 287 2.0363 0.00000 288 2.2828 0.00000 289 2.4843 0.00000 290 2.6706 0.00000 291 2.7000 0.00000 292 2.7929 0.00000 293 2.8215 0.00000 294 2.8742 0.00000 295 2.9221 0.00000 296 3.0057 0.00000 297 3.0815 0.00000 298 3.1167 0.00000 299 3.1827 0.00000 300 3.2302 0.00000 301 3.2809 0.00000 302 3.3022 0.00000 303 3.3151 0.00000 304 3.3299 0.00000 305 3.3965 0.00000 306 3.4154 0.00000 307 3.4600 0.00000 308 3.5099 0.00000 309 3.5369 0.00000 310 3.5850 0.00000 311 3.6343 0.00000 312 3.6683 0.00000 313 3.6855 0.00000 314 3.6979 0.00000 315 3.7276 0.00000 316 3.7620 0.00000 317 3.7962 0.00000 318 3.8298 0.00000 319 3.8759 0.00000 320 3.9066 0.00000 321 3.9462 0.00000 322 3.9745 0.00000 323 4.0488 0.00000 324 4.0860 0.00000 325 4.1049 0.00000 326 4.1427 0.00000 327 4.1555 0.00000 328 4.1987 0.00000 329 4.2113 0.00000 330 4.2525 0.00000 331 4.2686 0.00000 332 4.2849 0.00000 333 4.3047 0.00000 334 4.3419 0.00000 335 4.3568 0.00000 336 4.3788 0.00000 337 4.4046 0.00000 338 4.4378 0.00000 339 4.4486 0.00000 340 4.4657 0.00000 341 4.4937 0.00000 342 4.5217 0.00000 343 4.5389 0.00000 344 4.5711 0.00000 345 4.5874 0.00000 346 4.6147 0.00000 347 4.6429 0.00000 348 4.6622 0.00000 349 4.6851 0.00000 350 4.6999 0.00000 351 4.7291 0.00000 352 4.7417 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7212 2.00000 2 -31.6903 2.00000 3 -31.4624 2.00000 4 -31.3185 2.00000 5 -31.3013 2.00000 6 -31.2579 2.00000 7 -31.2288 2.00000 8 -31.1153 2.00000 9 -27.3738 2.00000 10 -26.7789 2.00000 11 -26.6591 2.00000 12 -26.6316 2.00000 13 -26.5928 2.00000 14 -26.5437 2.00000 15 -26.3682 2.00000 16 -26.2685 2.00000 17 -25.0214 2.00000 18 -24.1219 2.00000 19 -23.9969 2.00000 20 -23.7707 2.00000 21 -23.7656 2.00000 22 -23.6063 2.00000 23 -23.6054 2.00000 24 -23.5650 2.00000 25 -23.4466 2.00000 26 -23.3920 2.00000 27 -23.3630 2.00000 28 -23.3268 2.00000 29 -23.2435 2.00000 30 -23.2083 2.00000 31 -23.1836 2.00000 32 -23.1746 2.00000 33 -23.1612 2.00000 34 -23.1393 2.00000 35 -23.1156 2.00000 36 -23.0369 2.00000 37 -22.9377 2.00000 38 -22.8506 2.00000 39 -22.7023 2.00000 40 -22.6787 2.00000 41 -22.6014 2.00000 42 -22.5928 2.00000 43 -22.5721 2.00000 44 -22.5284 2.00000 45 -22.5268 2.00000 46 -22.4861 2.00000 47 -22.4536 2.00000 48 -22.4477 2.00000 49 -22.4187 2.00000 50 -22.4127 2.00000 51 -22.3929 2.00000 52 -22.3714 2.00000 53 -22.3344 2.00000 54 -22.3251 2.00000 55 -22.3125 2.00000 56 -22.2909 2.00000 57 -22.1985 2.00000 58 -22.1812 2.00000 59 -22.0913 2.00000 60 -22.0656 2.00000 61 -21.9197 2.00000 62 -21.7772 2.00000 63 -17.3802 2.00000 64 -17.0685 2.00000 65 -16.9458 2.00000 66 -16.8070 2.00000 67 -16.5571 2.00000 68 -16.3951 2.00000 69 -16.2564 2.00000 70 -16.1095 2.00000 71 -15.2821 2.00000 72 -15.2511 2.00000 73 -15.2297 2.00000 74 -15.1978 2.00000 75 -15.1735 2.00000 76 -15.1091 2.00000 77 -15.0469 2.00000 78 -14.9848 2.00000 79 -14.9498 2.00000 80 -14.9051 2.00000 81 -14.8558 2.00000 82 -14.8458 2.00000 83 -14.8241 2.00000 84 -14.8141 2.00000 85 -14.8077 2.00000 86 -14.7811 2.00000 87 -14.7701 2.00000 88 -14.7562 2.00000 89 -14.7448 2.00000 90 -14.7278 2.00000 91 -14.7088 2.00000 92 -14.6617 2.00000 93 -14.6192 2.00000 94 -14.5671 2.00000 95 -12.9729 2.00000 96 -12.8333 2.00000 97 -12.7488 2.00000 98 -12.6327 2.00000 99 -12.5765 2.00000 100 -12.4349 2.00000 101 -12.1970 2.00000 102 -12.1049 2.00000 103 -11.8664 2.00000 104 -11.8155 2.00000 105 -11.7815 2.00000 106 -11.7200 2.00000 107 -11.4906 2.00000 108 -11.4154 2.00000 109 -11.3717 2.00000 110 -11.3480 2.00000 111 -11.3094 2.00000 112 -11.2455 2.00000 113 -11.1413 2.00000 114 -11.0961 2.00000 115 -11.0266 2.00000 116 -10.9710 2.00000 117 -10.9620 2.00000 118 -10.9130 2.00000 119 -10.8992 2.00000 120 -10.8559 2.00000 121 -10.7531 2.00000 122 -10.7165 2.00000 123 -10.6885 2.00000 124 -10.5354 2.00000 125 -10.4250 2.00000 126 -10.3811 2.00000 127 -10.3335 2.00000 128 -10.2640 2.00000 129 -10.2391 2.00000 130 -10.2050 2.00000 131 -10.1495 2.00000 132 -9.9815 2.00000 133 -9.9283 2.00000 134 -9.8914 2.00000 135 -9.7652 2.00000 136 -9.7570 2.00000 137 -9.7176 2.00000 138 -9.6522 2.00000 139 -9.6179 2.00000 140 -9.5125 2.00000 141 -9.5022 2.00000 142 -9.4845 2.00000 143 -9.4062 2.00000 144 -9.3235 2.00000 145 -9.2902 2.00000 146 -9.2794 2.00000 147 -9.1834 2.00000 148 -9.1743 2.00000 149 -9.1020 2.00000 150 -9.0869 2.00000 151 -9.0542 2.00000 152 -9.0345 2.00000 153 -9.0051 2.00000 154 -8.9023 2.00000 155 -8.8730 2.00000 156 -8.8177 2.00000 157 -8.6846 2.00000 158 -8.5369 2.00000 159 -8.4373 2.00000 160 -8.2929 2.00000 161 -8.2181 2.00000 162 -8.1265 2.00000 163 -8.0295 2.00000 164 -7.9770 2.00000 165 -7.8819 2.00000 166 -7.6687 2.00000 167 -7.5678 2.00000 168 -7.4375 2.00000 169 -7.3995 2.00000 170 -7.3312 2.00000 171 -7.2594 2.00000 172 -7.1989 2.00000 173 -7.1491 2.00000 174 -7.1338 2.00000 175 -7.0670 2.00000 176 -7.0277 2.00000 177 -6.9653 2.00000 178 -6.9234 2.00000 179 -6.9122 2.00000 180 -6.8642 2.00000 181 -6.8041 2.00000 182 -6.7649 2.00000 183 -6.7530 2.00000 184 -6.7357 2.00000 185 -6.6710 2.00000 186 -6.6613 2.00000 187 -6.6014 2.00000 188 -6.5685 2.00000 189 -6.5516 2.00000 190 -6.5231 2.00000 191 -6.4999 2.00000 192 -6.4730 2.00000 193 -6.4521 2.00000 194 -6.4478 2.00000 195 -6.4178 2.00000 196 -6.4039 2.00000 197 -6.3770 2.00000 198 -6.3221 2.00000 199 -6.3083 2.00000 200 -6.2804 2.00000 201 -6.2512 2.00000 202 -6.2096 2.00000 203 -6.1861 2.00000 204 -6.1666 2.00000 205 -6.1399 2.00000 206 -6.0994 2.00000 207 -6.0795 2.00000 208 -6.0592 2.00000 209 -6.0303 2.00000 210 -5.9976 2.00000 211 -5.9300 2.00000 212 -5.9159 2.00000 213 -5.8934 2.00000 214 -5.8836 2.00000 215 -5.8762 2.00000 216 -5.8097 2.00000 217 -5.7971 2.00000 218 -5.7795 2.00000 219 -5.7325 2.00000 220 -5.7248 2.00000 221 -5.6892 2.00000 222 -5.6384 2.00000 223 -5.6104 2.00000 224 -5.6001 2.00000 225 -5.5668 2.00000 226 -5.5662 2.00000 227 -5.5071 2.00000 228 -5.4712 2.00000 229 -5.4514 2.00000 230 -5.4458 2.00000 231 -5.4332 2.00000 232 -5.4160 2.00000 233 -5.2949 2.00000 234 -5.2249 2.00000 235 -5.1657 2.00000 236 -5.1419 2.00000 237 -5.0588 2.00000 238 -5.0384 2.00000 239 -5.0125 2.00000 240 -5.0082 2.00000 241 -4.9810 2.00000 242 -4.9529 2.00000 243 -4.8868 2.00000 244 -4.8688 2.00000 245 -4.8309 2.00000 246 -4.7969 2.00000 247 -4.7442 2.00000 248 -4.6998 2.00000 249 -4.6557 2.00000 250 -4.5975 2.00000 251 -4.5595 2.00000 252 -4.5423 2.00000 253 -4.5288 2.00000 254 -4.5156 2.00000 255 -4.4965 2.00000 256 -4.4894 2.00000 257 -4.4700 2.00000 258 -4.4263 2.00000 259 -4.4150 2.00000 260 -4.4005 2.00000 261 -4.3856 2.00000 262 -4.3565 2.00000 263 -4.3503 2.00000 264 -4.3254 2.00000 265 -4.2821 2.00000 266 -4.2603 2.00000 267 -4.2461 2.00000 268 -4.1995 2.00000 269 -4.1963 2.00000 270 -4.1630 2.00000 271 -4.1329 2.00000 272 -4.1093 2.00000 273 -4.0926 2.00000 274 -4.0525 2.00000 275 -4.0239 2.00000 276 -3.9763 2.00000 277 -3.9701 2.00000 278 -3.9161 2.00000 279 -3.9126 2.00000 280 -3.8254 2.00000 281 0.8637 0.00000 282 1.3208 0.00000 283 1.4443 0.00000 284 1.6220 0.00000 285 1.8310 0.00000 286 1.8571 0.00000 287 2.0690 0.00000 288 2.2485 0.00000 289 2.2839 0.00000 290 2.3827 0.00000 291 2.5016 0.00000 292 2.5564 0.00000 293 2.6475 0.00000 294 2.6542 0.00000 295 2.7888 0.00000 296 2.9136 0.00000 297 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0.792E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16533 8.36341 3.77438 0.018145 -0.008717 0.021317 5.24375 7.93170 6.39378 0.023417 -0.035251 0.043172 5.72878 13.12330 5.94650 0.002872 -0.006293 -0.018290 5.67750 2.82284 6.49620 0.020983 -0.012013 -0.004282 0.11141 -0.04062 6.14963 0.009152 -0.002703 0.005369 3.79730 0.09618 3.55353 -0.000079 0.015473 -0.002628 2.77337 4.90887 4.13264 0.002879 -0.012252 0.014925 2.83058 11.13392 4.61800 0.008791 -0.021284 -0.032933 9.05487 12.18787 4.70989 -0.002845 0.031247 -0.010780 8.83832 3.99291 5.03810 -0.009631 0.004386 0.044336 2.05270 13.07806 1.30393 -0.011825 0.020133 0.010500 1.70083 2.85929 8.48079 -0.063347 -0.022813 0.059537 1.63384 7.56314 1.42991 -0.058954 0.034803 0.013755 2.24505 8.13648 8.09172 -0.050354 -0.009326 -0.032815 6.38395 4.99458 1.44148 -0.015368 -0.015418 -0.011622 5.81100 12.88116 9.51337 0.010319 -0.030432 -0.008895 8.56567 13.35748 7.88618 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7.29947 -0.006409 0.014219 -0.026839 ----------------------------------------------------------------------------------- total drift: 0.036612 -0.239651 0.069268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1874636399 eV energy without entropy= -680.1874636399 energy(sigma->0) = -680.18746364 d Force = 0.8402070E-02[ 0.725E-02, 0.955E-02] d Energy = 0.8394215E-02 0.786E-05 d Force = 0.1062856E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1062856E+02-0.513E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008394 1 .order -0.008402 -0.009553 -0.007251 (g-gl).g = 0.579E-01 g.g = 0.561E-01 gl.gl = 0.336E-01 g(Force) = 0.561E-01 g(Stress)= 0.000E+00 ortho = 0.626E-03 gamma = 1.72208 trial = 0.16720 opt step = 0.66879 (harmonic = 0.69377) maximal distance =0.03486407 next E = -680.198889 (d E = -0.01982) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2665098E-01 (-0.1963061E+01) number of electron 560.0000020 magnetization augmentation part 34.7948523 magnetization free energy = -0.670700285153E+03 energy without entropy= -0.670700285153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4181908E-01 (-0.4715794E-01) number of electron 560.0000020 magnetization augmentation part 34.7933707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 0.9103 free energy = -0.670742104235E+03 energy without entropy= -0.670742104235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2478195E-02 (-0.1006492E-02) number of electron 560.0000020 magnetization augmentation part 34.7932143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 1.0340 1.6946 free energy = -0.670739626040E+03 energy without entropy= -0.670739626040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5998988E-03 (-0.8991254E-03) number of electron 560.0000020 magnetization augmentation part 34.7926501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.9470 0.9428 0.9428 free energy = -0.670739026141E+03 energy without entropy= -0.670739026141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5135220E-04 (-0.1691466E-03) number of electron 560.0000020 magnetization augmentation part 34.7921502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.3788 1.0252 1.0252 0.8475 free energy = -0.670738974789E+03 energy without entropy= -0.670738974789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7510773E-04 (-0.3802496E-04) number of electron 560.0000020 magnetization augmentation part 34.7921502 magnetization free energy = -0.670739049897E+03 energy without entropy= -0.670739049897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9812 2 -38.9631 3 -38.4828 4 -38.5988 5 -38.3780 6 -38.5451 7 -38.7425 8 -38.5685 9 -42.8189 10 -42.5698 11 -43.2212 12 -43.2864 13 -43.7580 14 -43.4144 15 -43.4677 16 -43.2860 17 -98.2955 18 -98.1000 19 -98.2202 20 -98.4479 21 -98.9359 22 -98.3423 23 -98.0430 24 -97.8377 25 -97.4584 26 -96.8557 27 -96.7800 28 -97.2558 29 -96.6535 30 -96.4712 31 -97.6608 32 -97.1171 33 -78.0490 34 -77.7810 35 -77.8237 36 -77.8901 37 -78.1759 38 -77.4922 39 -77.6216 40 -77.7378 41 -77.5494 42 -78.2574 43 -78.0168 44 -78.3952 45 -77.9549 46 -77.8470 47 -77.6336 48 -77.8544 49 -79.4795 50 -80.3807 51 -78.8522 52 -78.3721 53 -78.6549 54 -79.1134 55 -78.6846 56 -78.0917 57 -78.7257 58 -78.9037 59 -79.5629 60 -77.7498 61 -77.5396 62 -78.6342 63 -77.5256 64 -78.4395 65 -78.0590 66 -78.5842 67 -78.0825 68 -77.5001 69 -77.5394 70 -78.0161 71 -77.4192 72 -78.5184 73 -77.9980 74 -77.5288 75 -77.4061 76 -77.7957 77 -78.8529 78 -78.5766 79 -78.8750 80 -78.9650 81 -78.7899 82 -77.8830 83 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251790 Edisp (eV): -9.45968 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102096.94521101360.26835************ 635.86561 -107.40891 530.23442 Hartree111245.39896110586.23477************ 372.93168 -84.03785 307.35907 E(xc) -2506.46014 -2506.39449 -2507.40744 0.68864 0.57602 1.62955 Local ************************207488.65963 -969.27020 215.10123 -788.83526 n-local -668.85105 -676.83030 -681.67803 5.28047 -1.89153 1.20557 augment 155.77534 155.68848 164.73481 -2.52689 -1.04816 -2.54975 Kinetic 10189.78164 10203.11431 10308.18864 -46.02371 -21.82736 -48.90810 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86413 -10.53315 -8.19617 0.27439 0.08370 0.56909 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1987270539 eV energy without entropy= -680.1987270539 energy(sigma->0) = -680.19872705 d Force = 0.1062157E-01[-0.510E-03, 0.218E-01] d Energy = 0.1126341E-01-0.642E-03 d Force = 0.3212247E+02[ 0.323E+02, 0.319E+02] d Ewald = 0.3212264E+02-0.174E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1896059E-02 (-0.4375186E+00) number of electron 560.0000005 magnetization augmentation part 34.7923557 magnetization free energy = -0.670740870848E+03 energy without entropy= -0.670740870848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9452836E-02 (-0.1067240E-01) number of electron 560.0000005 magnetization augmentation part 34.7932792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 0.8661 free energy = -0.670750323684E+03 energy without entropy= -0.670750323684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5295260E-03 (-0.2392718E-03) number of electron 560.0000005 magnetization augmentation part 34.7925266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 1.0548 1.7917 free energy = -0.670749794158E+03 energy without entropy= -0.670749794158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9358546E-04 (-0.2327488E-03) number of electron 560.0000005 magnetization augmentation part 34.7916301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.1195 0.9402 0.9402 free energy = -0.670749700573E+03 energy without entropy= -0.670749700573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5447349E-05 (-0.4510462E-04) number of electron 560.0000005 magnetization augmentation part 34.7916301 magnetization free energy = -0.670749706020E+03 energy without entropy= -0.670749706020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9805 2 -38.9661 3 -38.4805 4 -38.6097 5 -38.3754 6 -38.5466 7 -38.7547 8 -38.5682 9 -42.8166 10 -42.5739 11 -43.2148 12 -43.2830 13 -43.7566 14 -43.4235 15 -43.4659 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6.36859 9.67474 0.38048 -0.029292 -0.024947 -0.006395 0.54226 1.25594 0.17793 0.074432 -0.023752 0.008473 0.06116 14.48756 0.71151 0.026196 -0.033142 -0.040565 2.12175 1.33338 0.40472 -0.013719 -0.018296 -0.013235 1.24751 15.43326 0.23787 0.022588 0.028982 -0.045559 7.43415 1.83552 4.32729 0.000790 0.027137 -0.036435 7.58040 14.27145 3.85508 0.008802 0.008130 -0.005585 7.04580 2.84589 3.17160 0.032148 -0.003471 0.008170 7.13316 13.11506 2.85920 -0.012997 -0.025739 -0.015103 6.11227 0.08599 7.55480 0.014781 -0.045505 -0.029427 4.60198 -0.20976 7.30613 0.005661 0.019512 -0.022897 ----------------------------------------------------------------------------------- total drift: 0.017128 -0.215224 0.123657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2095710645 eV energy without entropy= -680.2095710645 energy(sigma->0) = -680.20957106 d Force = 0.1066260E-01[ 0.717E-02, 0.142E-01] d Energy = 0.1084401E-01-0.181E-03 d Force = 0.1838732E+02[ 0.184E+02, 0.184E+02] d Ewald = 0.1838732E+02-0.479E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010844 1 .order -0.010663 -0.014159 -0.007166 (g-gl).g = 0.489E-01 g.g = 0.538E-01 gl.gl = 0.561E-01 g(Force) = 0.538E-01 g(Stress)= 0.000E+00 ortho =-0.102E-02 gamma = 0.87310 trial = 0.26752 opt step = 0.54169 (harmonic = 0.54169) maximal distance =0.02561445 next E = -680.213062 (d E = -0.01433) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5996344E-02 (-0.4581089E+00) number of electron 559.9999991 magnetization augmentation part 34.7916149 magnetization free energy = -0.670743704228E+03 energy without entropy= -0.670743704228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9917611E-02 (-0.1123354E-01) number of electron 559.9999991 magnetization augmentation part 34.7926341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 0.8694 free energy = -0.670753621839E+03 energy without entropy= -0.670753621839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5724649E-03 (-0.2509192E-03) number of electron 559.9999991 magnetization augmentation part 34.7918574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 1.0507 1.7883 free energy = -0.670753049374E+03 energy without entropy= -0.670753049374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1098615E-03 (-0.2489596E-03) number of electron 559.9999991 magnetization augmentation part 34.7908550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.1043 0.9371 0.9371 free energy = -0.670752939512E+03 energy without entropy= -0.670752939512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5513444E-05 (-0.4772532E-04) number of electron 559.9999991 magnetization augmentation part 34.7908550 magnetization free energy = -0.670752933999E+03 energy without entropy= -0.670752933999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2130017604 eV energy without entropy= -680.2130017604 energy(sigma->0) = -680.21300176 d Force = 0.3556103E-02[-0.233E-03, 0.734E-02] d Energy = 0.3430696E-02 0.125E-03 d Force = 0.1890739E+02[ 0.189E+02, 0.189E+02] d Ewald = 0.1890740E+02-0.912E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9947391E-03 (-0.3567073E+00) number of electron 559.9999983 magnetization augmentation part 34.7879126 magnetization free energy = -0.670753934252E+03 energy without entropy= -0.670753934252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7937133E-02 (-0.8862811E-02) number of electron 559.9999983 magnetization augmentation part 34.7907829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.670761871385E+03 energy without entropy= -0.670761871385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4758628E-03 (-0.2076233E-03) number of electron 559.9999983 magnetization augmentation part 34.7894010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 1.0311 1.9371 free energy = -0.670761395522E+03 energy without entropy= -0.670761395522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4361894E-04 (-0.1742450E-03) number of electron 559.9999983 magnetization augmentation part 34.7877408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.1641 0.9400 0.9400 free energy = -0.670761351903E+03 energy without entropy= -0.670761351903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6669266E-05 (-0.3302075E-04) number of electron 559.9999983 magnetization augmentation part 34.7877408 magnetization free energy = -0.670761358572E+03 energy without entropy= -0.670761358572E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9816 2 -38.9693 3 -38.4789 4 -38.6255 5 -38.3791 6 -38.5533 7 -38.7731 8 -38.5667 9 -42.8193 10 -42.5856 11 -43.2158 12 -43.2878 13 -43.7450 14 -43.4358 15 -43.4688 16 -43.2917 17 -98.2978 18 -98.1429 19 -98.2045 20 -98.4460 21 -98.9798 22 -98.3447 23 -98.0697 24 -97.8512 25 -97.4811 26 -96.8651 27 -96.7695 28 -97.2598 29 -96.6635 30 -96.4795 31 -97.6570 32 -97.1204 33 -78.0360 34 -77.7871 35 -77.8272 36 -77.9109 37 -78.1753 38 -77.5576 39 -77.6152 40 -77.7513 41 -77.5476 42 -78.2584 43 -78.0291 44 -78.3810 45 -77.9706 46 -77.8828 47 -77.5956 48 -77.8760 49 -79.4818 50 -80.3583 51 -78.8439 52 -78.4055 53 -78.6506 54 -79.1415 55 -78.6783 56 -78.1008 57 -78.7246 58 -78.9135 59 -79.6120 60 -77.7741 61 -77.5468 62 -78.6568 63 -77.5341 64 -78.4872 65 -78.0679 66 -78.6098 67 -78.0803 68 -77.5292 69 -77.5392 70 -78.0096 71 -77.4336 72 -78.5629 73 -77.9920 74 -77.5729 75 -77.4156 76 -77.7882 77 -78.8404 78 -78.5935 79 -78.8698 80 -78.9885 81 -78.7612 82 -77.9000 83 -78.5064 84 -78.3143 85 -78.5691 86 -78.6463 87 -42.2130 88 -43.3311 89 -43.9089 90 -44.0165 91 -42.2601 92 -42.2500 93 -42.1235 94 -41.2625 95 -41.8700 96 -41.7885 97 -41.9400 98 -43.2899 99 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-4.1671 2.00000 272 -4.1124 2.00000 273 -4.0993 2.00000 274 -4.0866 2.00000 275 -4.0334 2.00000 276 -3.9770 2.00000 277 -3.9633 2.00000 278 -3.9564 2.00000 279 -3.9008 2.00000 280 -3.8306 2.00000 281 0.5902 0.00000 282 1.0175 0.00000 283 1.4572 0.00000 284 1.5890 0.00000 285 1.6879 0.00000 286 1.9202 0.00000 287 2.0361 0.00000 288 2.2827 0.00000 289 2.4877 0.00000 290 2.6688 0.00000 291 2.6899 0.00000 292 2.7957 0.00000 293 2.8210 0.00000 294 2.8818 0.00000 295 2.9277 0.00000 296 3.0077 0.00000 297 3.0855 0.00000 298 3.1138 0.00000 299 3.1694 0.00000 300 3.2170 0.00000 301 3.2690 0.00000 302 3.2848 0.00000 303 3.3053 0.00000 304 3.3297 0.00000 305 3.3919 0.00000 306 3.4056 0.00000 307 3.4607 0.00000 308 3.5094 0.00000 309 3.5241 0.00000 310 3.5827 0.00000 311 3.6183 0.00000 312 3.6613 0.00000 313 3.6789 0.00000 314 3.6930 0.00000 315 3.7241 0.00000 316 3.7610 0.00000 317 3.7884 0.00000 318 3.8262 0.00000 319 3.8589 0.00000 320 3.8949 0.00000 321 3.9338 0.00000 322 3.9697 0.00000 323 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0.130E+03 -.320E+02 -.482E+01 -.135E+03 0.498E+01 0.194E+01 0.521E+01 0.375E-03 0.111E-03 -.455E-03 -.646E+02 0.430E+01 -.526E+02 0.721E+02 -.499E+01 0.492E+02 -.749E+01 0.652E+00 0.335E+01 -.146E-03 0.167E-03 -.204E-03 0.483E+02 0.208E+02 -.205E+02 -.536E+02 -.238E+02 0.153E+02 0.526E+01 0.292E+01 0.522E+01 -.100E-04 0.634E-03 0.130E-04 ----------------------------------------------------------------------------------------------- 0.478E+02 0.185E+02 -.452E+02 -.561E-12 0.913E-12 0.308E-11 -.478E+02 -.188E+02 0.454E+02 0.443E-02 0.197E-01 -.837E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16987 8.36154 3.77888 0.007027 0.009421 0.040352 5.24365 7.91963 6.41665 0.042818 -0.009831 0.028535 5.72495 13.12352 5.94352 0.007876 -0.013249 -0.015510 5.68071 2.81733 6.50446 0.006648 -0.003239 0.001812 0.11078 -0.03372 6.15002 0.011649 -0.017478 0.001610 3.79719 0.10358 3.54657 0.008053 0.010205 0.004731 2.78363 4.90829 4.13754 0.007845 -0.008186 0.017201 2.83070 11.11918 4.60639 -0.003486 -0.005768 -0.019815 9.05024 12.18923 4.70598 -0.016963 0.023082 0.017346 8.83920 3.99298 5.05008 0.016427 0.022373 0.006753 2.04114 13.09185 1.31508 0.012082 0.024055 0.016249 1.69628 2.85565 8.48362 -0.012212 0.004569 0.030991 1.62190 7.56698 1.44865 -0.083424 0.165464 -0.099412 2.23099 8.13589 8.08989 0.013369 0.008502 -0.040199 6.40403 4.98979 1.43328 0.021581 0.032872 -0.023876 5.80690 12.88400 9.51432 -0.023701 -0.038421 -0.019434 8.56142 13.36207 7.88225 0.016141 0.005231 0.041428 8.70835 2.52711 8.08721 -0.013686 -0.035627 0.010196 4.22430 10.51891 8.23844 0.049736 0.023490 -0.055935 3.69614 5.32850 8.00414 -0.014638 -0.010826 0.072575 -0.16675 5.64868 2.09119 -0.072990 -0.006464 -0.018940 0.22795 10.50268 1.90152 -0.002149 -0.016588 0.022082 4.67110 3.00122 1.84962 0.061225 0.039410 -0.009818 4.47945 13.01288 2.24371 -0.011799 0.012248 -0.015102 1.98453 8.07619 5.71635 0.003575 -0.011120 -0.030783 8.18000 8.59166 6.86204 0.015329 -0.004206 0.007266 2.94397 14.47506 6.34718 0.004358 0.030798 0.020965 2.67219 2.02584 6.42921 0.010471 0.007446 0.022142 6.67913 -0.01666 5.01854 -0.002816 0.005668 0.015228 0.63137 0.08464 3.09900 0.004604 -0.000516 0.002873 5.83844 6.13137 3.50550 0.022562 0.010805 -0.057060 5.26575 9.53788 3.67117 -0.026779 -0.007681 -0.021423 4.25425 11.87782 8.88191 -0.008276 0.056376 0.004698 4.64982 4.59758 8.83981 0.035108 0.003610 -0.001970 8.93652 11.99350 8.33689 -0.015008 -0.028710 -0.014811 9.35934 3.80334 8.61016 0.006644 -0.060921 -0.008799 7.10681 13.60919 8.25335 0.005674 0.003119 -0.001305 7.39660 2.27567 8.65889 0.070866 0.043921 -0.023400 9.38834 14.40899 8.47656 -0.024004 0.015465 0.003177 0.13265 1.47606 8.40531 -0.091221 0.008297 -0.028686 5.26429 9.64958 8.82990 0.033015 -0.069746 0.065487 3.58750 6.76903 8.44001 -0.003726 0.080867 0.030904 2.86708 9.92184 8.49483 -0.057897 -0.013165 0.043803 2.30364 4.74059 8.19972 0.002614 -0.028093 0.010183 8.62917 13.43501 6.38358 -0.007308 -0.024489 -0.032280 8.61756 2.62905 6.58599 0.007943 -0.034512 0.036379 4.43358 10.66096 6.78015 -0.023474 0.019172 -0.048129 4.07077 5.29575 6.57489 0.011172 -0.014514 -0.058039 0.50414 7.52328 8.84307 -0.053967 -0.002543 0.028247 2.71637 7.37700 -0.27948 0.022499 0.002878 0.049885 7.41442 11.01359 5.21606 -0.021784 -0.003317 0.009143 7.33387 5.07255 5.87330 0.019208 0.003767 -0.026000 2.29901 15.24436 9.29360 0.004823 -0.017611 -0.003933 2.57080 1.74249 9.87555 0.018301 0.040266 -0.003482 6.92019 11.32174 10.10757 -0.029731 0.003412 0.005961 7.23508 5.59959 8.40432 -0.009019 -0.002618 -0.025727 0.54848 11.09287 6.12856 0.005216 -0.015419 -0.013607 0.64947 5.17220 6.04299 0.048482 -0.020920 0.032394 3.22345 7.46842 2.64394 -0.041382 -0.042274 -0.002834 4.38331 4.40241 1.32921 -0.043015 -0.022434 -0.034182 3.53581 11.85708 1.93817 0.003089 -0.028611 -0.014524 8.46868 4.79378 1.36413 0.026894 -0.032555 0.041334 8.54334 10.01359 1.42469 -0.031439 -0.081173 -0.024382 1.25982 5.39841 1.72203 -0.117311 0.044461 0.066512 0.59925 11.78122 1.23244 0.037533 -0.013136 -0.001071 9.22150 7.10170 1.67376 0.034484 -0.115498 0.006650 1.33284 9.50336 1.65709 -0.028332 -0.061386 0.059066 4.06525 1.93804 1.06024 0.006825 0.071725 -0.006320 3.76276 14.17941 1.56514 -0.000584 0.003887 0.030737 6.22702 2.97781 1.72186 -0.044987 -0.043795 0.027263 5.83242 12.79963 1.72007 -0.054495 0.031569 0.013693 9.22037 5.53737 3.55630 -0.003096 0.004996 -0.027416 0.18022 10.73148 3.39299 0.021399 -0.001877 -0.004788 4.32872 2.88626 3.28429 0.023700 0.034852 -0.018299 4.48475 13.25553 3.70559 0.027382 0.004182 -0.026808 8.21401 1.34136 0.31023 -0.013832 0.027746 -0.002895 4.90243 -1.47646 9.99902 -0.039966 -0.013058 -0.028173 0.80191 2.91239 4.25521 0.056450 0.017781 -0.019740 1.08887 13.40577 4.11907 -0.030276 -0.000807 -0.034901 6.62198 6.66463 0.30327 0.011774 -0.044959 0.074311 5.63956 9.05475 0.63946 -0.008551 -0.017513 0.079712 1.41076 0.87228 -0.08327 0.049675 -0.060310 -0.078840 0.96968 14.44462 0.36555 0.024530 0.045448 0.019230 7.54920 2.77881 4.03130 -0.035417 0.013088 0.042705 7.81048 13.35960 3.54600 -0.040342 0.054796 -0.002209 5.23043 0.16934 7.96782 0.005934 0.006780 -0.000681 -0.30139 7.81930 8.31159 0.010093 -0.006412 -0.014915 0.34146 6.60891 9.13104 0.010741 -0.061972 -0.006861 3.46200 8.00666 -0.35507 0.022014 -0.002806 0.020608 3.07757 6.48528 -0.44443 -0.001396 0.006090 0.010971 6.67513 10.65669 4.65417 0.022157 -0.001157 0.004938 6.69726 5.51460 5.27207 -0.023890 0.014188 -0.013555 7.59870 10.32226 5.91119 -0.023554 -0.004519 0.008289 7.26608 5.39462 6.83822 0.000815 0.018709 -0.008231 2.54519 15.07384 8.34043 -0.008256 -0.008346 0.039510 2.44972 0.74408 9.71676 -0.031386 -0.044885 -0.012118 1.36786 14.90846 9.31227 0.014298 0.007085 -0.004021 2.80501 1.90453 10.79994 0.085934 -0.009120 -0.029822 7.77084 11.37732 9.59525 0.035207 -0.015342 -0.016149 7.94265 4.95663 8.65896 -0.006868 0.020309 0.052173 6.42498 10.52820 9.74004 0.015132 -0.014846 0.000644 6.38124 5.22420 8.73576 0.017262 0.000826 0.046632 0.46466 10.11655 6.09457 -0.023087 -0.001806 -0.017454 0.66048 6.14186 5.90033 0.034503 0.018027 0.005812 0.22986 11.34692 7.04347 0.004162 0.007353 0.036935 1.14362 5.01413 6.88750 0.009482 0.011511 0.005654 3.62435 8.25673 3.08889 0.065967 0.149386 0.025089 3.98909 6.84566 2.60288 0.054457 -0.018227 -0.004438 7.57006 1.88468 0.81534 0.028781 0.023339 0.003624 7.71325 0.54144 0.08089 0.007390 0.002346 -0.048904 5.13580 -0.77149 9.30310 -0.006671 0.022196 0.003622 3.91077 -1.46713 9.98610 0.008288 0.002883 0.010758 1.41516 2.58122 4.96780 0.009960 -0.014912 -0.008639 1.72393 13.69625 4.83557 0.013125 -0.013356 0.014535 0.60946 2.10565 3.70741 0.003702 -0.026715 -0.004554 0.81395 14.29418 3.71232 -0.011846 0.001291 0.039966 6.16838 7.56388 0.47463 0.045311 0.005587 -0.047740 5.50419 9.26801 1.60494 -0.092514 0.025066 -0.083739 7.57549 6.88480 0.38619 0.009655 0.021685 -0.031792 6.35503 9.67179 0.38223 -0.041834 -0.031983 -0.002419 0.54409 1.25909 0.17924 -0.078211 0.057365 0.058917 0.05593 14.48680 0.69761 -0.012092 -0.026372 -0.024321 2.12169 1.33850 0.40011 0.035357 0.019063 0.028250 1.24639 15.43616 0.23564 0.002015 -0.002136 -0.037320 7.43393 1.83921 4.32867 0.000152 -0.013908 -0.022668 7.57846 14.27127 3.85035 0.019582 -0.052074 -0.029306 7.04828 2.84690 3.17274 0.015327 0.005667 -0.025835 7.13078 13.11223 2.85453 -0.008406 -0.017151 -0.003724 6.11169 0.07798 7.55134 -0.019562 -0.036168 -0.007873 4.59934 -0.20623 7.30945 -0.012822 0.011309 -0.026804 ----------------------------------------------------------------------------------- total drift: -0.026521 -0.193734 0.133039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2220275691 eV energy without entropy= -680.2220275691 energy(sigma->0) = -680.22202757 d Force = 0.9101935E-02[ 0.516E-02, 0.130E-01] d Energy = 0.9025809E-02 0.761E-04 d Force = 0.1675523E+02[ 0.168E+02, 0.167E+02] d Ewald = 0.1675523E+02 0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009026 1 .order -0.009102 -0.013039 -0.005165 (g-gl).g = 0.397E-01 g.g = 0.411E-01 gl.gl = 0.538E-01 g(Force) = 0.411E-01 g(Stress)= 0.000E+00 ortho =-0.848E-03 gamma = 0.73684 trial = 0.32235 opt step = 0.53376 (harmonic = 0.53376) maximal distance =0.02007803 next E = -680.223797 (d E = -0.01080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1911799E-02 (-0.1534892E+00) number of electron 559.9999981 magnetization augmentation part 34.7862577 magnetization free energy = -0.670759440104E+03 energy without entropy= -0.670759440104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3426311E-02 (-0.3824580E-02) number of electron 559.9999981 magnetization augmentation part 34.7881416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.670762866415E+03 energy without entropy= -0.670762866415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2039898E-03 (-0.8881672E-04) number of electron 559.9999981 magnetization augmentation part 34.7872933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 1.0234 1.9538 free energy = -0.670762662426E+03 energy without entropy= -0.670762662426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8940719E-05 (-0.7431043E-04) number of electron 559.9999981 magnetization augmentation part 34.7872933 magnetization free energy = -0.670762653485E+03 energy without entropy= -0.670762653485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9831 2 -38.9688 3 -38.4811 4 -38.6258 5 -38.3853 6 -38.5577 7 -38.7758 8 -38.5668 9 -42.8237 10 -42.5898 11 -43.2221 12 -43.2939 13 -43.7379 14 -43.4363 15 -43.4737 16 -43.2936 17 -98.3008 18 -98.1505 19 -98.2015 20 -98.4411 21 -98.9882 22 -98.3510 23 -98.0746 24 -97.8584 25 -97.4840 26 -96.8657 27 -96.7683 28 -97.2619 29 -96.6655 30 -96.4829 31 -97.6575 32 -97.1195 33 -78.0396 34 -77.7654 35 -77.8243 36 -77.9083 37 -78.1772 38 -77.5412 39 -77.6167 40 -77.7762 41 -77.5420 42 -78.2519 43 -78.0281 44 -78.3818 45 -77.9821 46 -77.8983 47 -77.5884 48 -77.8908 49 -79.4770 50 -80.3532 51 -78.8454 52 -78.4100 53 -78.6570 54 -79.1483 55 -78.6749 56 -78.0937 57 -78.7239 58 -78.9143 59 -79.6135 60 -77.7749 61 -77.5492 62 -78.6698 63 -77.5497 64 -78.4834 65 -78.0804 66 -78.6191 67 -78.0763 68 -77.5385 69 -77.5453 70 -78.0081 71 -77.4318 72 -78.5662 73 -77.9892 74 -77.5819 75 -77.4279 76 -77.7883 77 -78.8368 78 -78.5960 79 -78.8738 80 -79.0006 81 -78.7546 82 -77.9052 83 -78.5125 84 -78.3187 85 -78.5719 86 -78.6473 87 -42.1965 88 -43.3206 89 -43.9148 90 -44.0179 91 -42.2614 92 -42.2453 93 -42.1297 94 -41.2717 95 -41.8956 96 -41.7990 97 -41.9481 98 -43.2918 99 -41.9795 100 -41.6351 101 -41.7337 102 -41.5455 103 -42.4509 104 -42.6104 105 -41.7639 106 -42.2546 107 -42.8368 108 -43.0811 109 -41.4246 110 -41.9627 111 -41.6683 112 -42.2555 113 -42.0269 114 -42.1631 115 -41.8709 116 -41.8181 117 -41.7736 118 -41.9050 119 -42.7627 120 -42.4814 121 -41.3459 122 -42.5887 123 -41.5803 124 -40.8027 125 -41.7554 126 -42.0604 127 -41.5859 128 -41.6002 129 -42.3366 130 -42.1803 E-fermi : -3.5597 XC(G=0): -4.1722 alpha+bet : -3.3226 Fermi energy: -3.5596559533 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7209 2.00000 2 -31.6966 2.00000 3 -31.5071 2.00000 4 -31.3483 2.00000 5 -31.3056 2.00000 6 -31.2718 2.00000 7 -31.2296 2.00000 8 -31.1249 2.00000 9 -27.3654 2.00000 10 -26.8264 2.00000 11 -26.6691 2.00000 12 -26.6558 2.00000 13 -26.5858 2.00000 14 -26.5790 2.00000 15 -26.3874 2.00000 16 -26.2483 2.00000 17 -24.9857 2.00000 18 -24.2493 2.00000 19 -24.0195 2.00000 20 -23.8079 2.00000 21 -23.7776 2.00000 22 -23.6259 2.00000 23 -23.6161 2.00000 24 -23.5511 2.00000 25 -23.4333 2.00000 26 -23.4067 2.00000 27 -23.3589 2.00000 28 -23.3135 2.00000 29 -23.2747 2.00000 30 -23.2162 2.00000 31 -23.1954 2.00000 32 -23.1900 2.00000 33 -23.1899 2.00000 34 -23.1393 2.00000 35 -23.1158 2.00000 36 -23.0382 2.00000 37 -22.9700 2.00000 38 -22.8737 2.00000 39 -22.7238 2.00000 40 -22.6956 2.00000 41 -22.6250 2.00000 42 -22.6089 2.00000 43 -22.5821 2.00000 44 -22.5437 2.00000 45 -22.5336 2.00000 46 -22.4984 2.00000 47 -22.4970 2.00000 48 -22.4775 2.00000 49 -22.4539 2.00000 50 -22.4297 2.00000 51 -22.4104 2.00000 52 -22.3874 2.00000 53 -22.3503 2.00000 54 -22.3324 2.00000 55 -22.3209 2.00000 56 -22.2781 2.00000 57 -22.2247 2.00000 58 -22.2062 2.00000 59 -22.1305 2.00000 60 -22.0655 2.00000 61 -21.9260 2.00000 62 -21.7625 2.00000 63 -17.3662 2.00000 64 -17.0997 2.00000 65 -16.9537 2.00000 66 -16.8264 2.00000 67 -16.5675 2.00000 68 -16.3832 2.00000 69 -16.2607 2.00000 70 -16.1425 2.00000 71 -15.2803 2.00000 72 -15.2559 2.00000 73 -15.2326 2.00000 74 -15.1979 2.00000 75 -15.1793 2.00000 76 -15.1143 2.00000 77 -15.0887 2.00000 78 -15.0282 2.00000 79 -14.9958 2.00000 80 -14.9068 2.00000 81 -14.8729 2.00000 82 -14.8556 2.00000 83 -14.8547 2.00000 84 -14.8381 2.00000 85 -14.8165 2.00000 86 -14.7873 2.00000 87 -14.7812 2.00000 88 -14.7680 2.00000 89 -14.7390 2.00000 90 -14.7371 2.00000 91 -14.7169 2.00000 92 -14.6731 2.00000 93 -14.6218 2.00000 94 -14.5872 2.00000 95 -13.0471 2.00000 96 -12.7810 2.00000 97 -12.7482 2.00000 98 -12.6242 2.00000 99 -12.5961 2.00000 100 -12.4150 2.00000 101 -12.2569 2.00000 102 -12.1671 2.00000 103 -11.8777 2.00000 104 -11.8565 2.00000 105 -11.8295 2.00000 106 -11.8250 2.00000 107 -11.5141 2.00000 108 -11.4305 2.00000 109 -11.4020 2.00000 110 -11.3591 2.00000 111 -11.3093 2.00000 112 -11.2228 2.00000 113 -11.1456 2.00000 114 -11.0570 2.00000 115 -11.0439 2.00000 116 -10.9621 2.00000 117 -10.9523 2.00000 118 -10.9329 2.00000 119 -10.8927 2.00000 120 -10.8706 2.00000 121 -10.7734 2.00000 122 -10.7497 2.00000 123 -10.7284 2.00000 124 -10.5243 2.00000 125 -10.4632 2.00000 126 -10.4142 2.00000 127 -10.3399 2.00000 128 -10.3158 2.00000 129 -10.2662 2.00000 130 -10.2166 2.00000 131 -10.2020 2.00000 132 -10.0037 2.00000 133 -9.9106 2.00000 134 -9.8706 2.00000 135 -9.8164 2.00000 136 -9.7397 2.00000 137 -9.7176 2.00000 138 -9.6802 2.00000 139 -9.6469 2.00000 140 -9.5292 2.00000 141 -9.5052 2.00000 142 -9.4983 2.00000 143 -9.4091 2.00000 144 -9.3209 2.00000 145 -9.3141 2.00000 146 -9.2756 2.00000 147 -9.1933 2.00000 148 -9.1731 2.00000 149 -9.1387 2.00000 150 -9.1193 2.00000 151 -9.0903 2.00000 152 -9.0650 2.00000 153 -9.0069 2.00000 154 -8.9415 2.00000 155 -8.8723 2.00000 156 -8.8386 2.00000 157 -8.6674 2.00000 158 -8.5376 2.00000 159 -8.4316 2.00000 160 -8.3421 2.00000 161 -8.2219 2.00000 162 -8.1048 2.00000 163 -7.9884 2.00000 164 -7.9702 2.00000 165 -7.8742 2.00000 166 -7.7259 2.00000 167 -7.6226 2.00000 168 -7.4945 2.00000 169 -7.4251 2.00000 170 -7.3564 2.00000 171 -7.3445 2.00000 172 -7.2227 2.00000 173 -7.1522 2.00000 174 -7.1387 2.00000 175 -7.0801 2.00000 176 -7.0190 2.00000 177 -6.9934 2.00000 178 -6.9791 2.00000 179 -6.9148 2.00000 180 -6.8888 2.00000 181 -6.8301 2.00000 182 -6.7762 2.00000 183 -6.7525 2.00000 184 -6.7269 2.00000 185 -6.7072 2.00000 186 -6.6514 2.00000 187 -6.6313 2.00000 188 -6.6020 2.00000 189 -6.5489 2.00000 190 -6.5376 2.00000 191 -6.5187 2.00000 192 -6.5094 2.00000 193 -6.4659 2.00000 194 -6.4450 2.00000 195 -6.4331 2.00000 196 -6.3914 2.00000 197 -6.3799 2.00000 198 -6.3514 2.00000 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-.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17050 8.36135 3.77980 0.005246 0.010831 0.044457 5.24407 7.91797 6.41965 0.047420 -0.009009 0.030981 5.72463 13.12344 5.94293 0.006087 -0.013752 -0.011320 5.68120 2.81663 6.50536 0.004194 -0.001434 0.006773 0.11080 -0.03306 6.15015 0.012515 -0.019345 -0.000801 3.79725 0.10452 3.54579 0.007075 0.011605 0.009775 2.78486 4.90808 4.13831 0.009497 -0.006692 0.016845 2.83076 11.11740 4.60476 -0.006673 -0.004103 -0.015899 9.04953 12.18986 4.70573 -0.020727 0.017697 0.018774 8.83936 3.99330 5.05178 0.023427 0.022925 -0.003164 2.03987 13.09372 1.31654 0.012618 0.027277 0.016832 1.69531 2.85494 8.48445 0.005876 0.022739 0.027043 1.61928 7.56940 1.44981 -0.067555 0.158706 -0.099528 2.22931 8.13578 8.08911 0.020299 0.016515 -0.035774 6.40665 4.98970 1.43207 0.016659 0.028585 -0.024161 5.80626 12.88378 9.51423 -0.023670 -0.029903 -0.017173 8.56073 13.36298 7.88103 0.034534 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7.31039 -0.027955 0.004747 -0.033938 ----------------------------------------------------------------------------------- total drift: -0.032887 -0.271771 0.039674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2237152451 eV energy without entropy= -680.2237152451 energy(sigma->0) = -680.22371525 d Force = 0.1287698E-02[-0.812E-03, 0.339E-02] d Energy = 0.1687676E-02-0.400E-03 d Force = 0.1100948E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1100948E+02-0.285E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2889959E-02 (-0.3812909E+00) number of electron 559.9999983 magnetization augmentation part 34.7844464 magnetization free energy = -0.670765552385E+03 energy without entropy= -0.670765552385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8232403E-02 (-0.9288062E-02) number of electron 559.9999983 magnetization augmentation part 34.7852150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.670773784787E+03 energy without entropy= -0.670773784787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4129203E-03 (-0.2159126E-03) number of electron 559.9999983 magnetization augmentation part 34.7850945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 1.0794 1.6454 free energy = -0.670773371867E+03 energy without entropy= -0.670773371867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4134439E-04 (-0.1704944E-03) number of electron 559.9999983 magnetization augmentation part 34.7843419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.8767 0.9883 0.9883 free energy = -0.670773330523E+03 energy without entropy= -0.670773330523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2420275E-05 (-0.3345101E-04) number of electron 559.9999983 magnetization augmentation part 34.7843419 magnetization free energy = -0.670773332943E+03 energy without entropy= -0.670773332943E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9845 2 -38.9672 3 -38.4829 4 -38.6254 5 -38.3865 6 -38.5583 7 -38.7683 8 -38.5687 9 -42.8283 10 -42.5893 11 -43.2263 12 -43.2942 13 -43.7243 14 -43.4330 15 -43.4780 16 -43.2948 17 -98.3086 18 -98.1496 19 -98.2061 20 -98.4427 21 -98.9817 22 -98.3617 23 -98.0707 24 -97.8609 25 -97.4857 26 -96.8673 27 -96.7686 28 -97.2573 29 -96.6629 30 -96.4845 31 -97.6504 32 -97.1206 33 -78.0437 34 -77.7813 35 -77.8303 36 -77.9043 37 -78.1841 38 -77.5617 39 -77.6327 40 -77.7796 41 -77.5440 42 -78.2534 43 -78.0178 44 -78.3903 45 -77.9819 46 -77.8921 47 -77.5995 48 -77.8591 49 -79.4675 50 -80.3470 51 -78.8485 52 -78.4115 53 -78.6693 54 -79.1564 55 -78.6714 56 -78.0965 57 -78.7186 58 -78.9109 59 -79.5947 60 -77.7787 61 -77.5510 62 -78.6740 63 -77.5501 64 -78.4687 65 -78.0921 66 -78.6275 67 -78.0882 68 -77.5234 69 -77.5575 70 -78.0210 71 -77.4358 72 -78.5580 73 -78.0054 74 -77.5685 75 -77.4291 76 -77.7938 77 -78.8319 78 -78.5922 79 -78.8774 80 -79.0200 81 -78.7551 82 -77.8978 83 -78.5152 84 -78.3183 85 -78.5766 86 -78.6503 87 -42.1891 88 -43.3024 89 -43.9110 90 -44.0135 91 -42.2687 92 -42.2403 93 -42.1354 94 -41.2719 95 -41.9193 96 -41.7975 97 -41.9670 98 -43.3004 99 -41.9643 100 -41.6350 101 -41.7328 102 -41.5477 103 -42.4502 104 -42.5927 105 -41.7525 106 -42.2594 107 -42.7887 108 -43.0646 109 -41.4289 110 -41.9633 111 -41.6588 112 -42.2547 113 -42.0268 114 -42.1571 115 -41.8626 116 -41.8274 117 -41.8069 118 -41.9297 119 -42.7733 120 -42.4879 121 -41.3056 122 -42.5877 123 -41.5609 124 -40.8095 125 -41.7575 126 -42.0886 127 -41.5838 128 -41.6025 129 -42.3411 130 -42.1744 E-fermi : -3.5601 XC(G=0): -4.1654 alpha+bet : -3.3226 Fermi energy: -3.5600909196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7222 2.00000 2 -31.6951 2.00000 3 -31.4996 2.00000 4 -31.3479 2.00000 5 -31.3073 2.00000 6 -31.2723 2.00000 7 -31.2313 2.00000 8 -31.1262 2.00000 9 -27.3704 2.00000 10 -26.8192 2.00000 11 -26.6717 2.00000 12 -26.6594 2.00000 13 -26.5959 2.00000 14 -26.5665 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251796 Edisp (eV): -9.46078 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102018.48651101281.07138************ 652.07286 -98.48304 536.88476 Hartree111159.24711110503.61549************ 380.16859 -77.26366 306.57265 E(xc) -2506.31461 -2506.25743 -2507.27121 0.72658 0.58576 1.66983 Local ************************207324.08511 -990.29614 199.51195 -791.71784 n-local -668.85020 -677.02310 -681.66126 5.36481 -2.00374 1.20160 augment 155.60970 155.52785 164.79089 -2.66181 -1.06377 -2.78641 Kinetic 10188.14483 10201.61659 10308.95616 -48.57343 -21.70250 -52.01292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.87400 -10.56192 -8.18213 0.27882 0.08880 0.57131 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0.024781 5.72423 13.12311 5.94183 0.004671 -0.011424 -0.010346 5.68204 2.81551 6.50689 0.005164 0.001389 0.002330 0.11102 -0.03232 6.15035 0.012777 -0.018275 -0.003499 3.79745 0.10616 3.54472 0.007431 0.013751 0.011380 2.78692 4.90764 4.13976 0.013009 -0.004376 0.013227 2.83074 11.11454 4.60196 -0.012739 0.000530 -0.006821 9.04808 12.19113 4.70563 -0.026050 0.013250 0.024119 8.83999 3.99415 5.05440 0.034327 0.015195 -0.013612 2.03808 13.09707 1.31909 0.012736 0.028632 0.016034 1.69390 2.85419 8.48617 0.003863 0.031149 0.009367 1.61411 7.57567 1.45007 -0.032458 0.099936 -0.090375 2.22700 8.13586 8.08734 0.013686 0.024243 -0.026514 6.41101 4.99000 1.42981 0.013510 0.007527 -0.014338 5.80488 12.88297 9.51381 -0.022646 -0.011229 -0.016299 8.56019 13.36395 7.88093 0.011662 -0.058768 0.052314 8.70839 2.52590 8.08836 -0.084362 0.098981 0.045377 4.22359 10.51917 8.23919 0.028915 -0.052471 -0.034467 3.69386 5.32963 8.01046 0.066833 0.005921 0.028517 -0.16513 5.64890 2.09317 0.044867 -0.041729 0.039036 0.22805 10.50502 1.90379 0.016789 -0.080301 0.036236 4.67504 3.00448 1.84594 0.011108 0.017050 0.015376 4.47684 13.01436 2.24380 0.022147 -0.045982 -0.049722 1.98678 8.07210 5.71287 -0.000617 -0.011312 -0.027275 8.18296 8.59197 6.86356 0.013706 -0.001190 0.006560 2.94318 14.47723 6.34599 0.001126 0.024345 0.014514 2.67382 2.02711 6.42919 -0.002085 0.009250 0.028886 6.67882 -0.01459 5.01723 -0.004323 0.001356 0.020936 0.63272 0.08204 3.10021 0.002285 0.016141 -0.001809 5.84447 6.13045 3.50291 0.025044 0.007556 -0.059263 5.26384 9.53117 3.67618 -0.025892 -0.005118 -0.024932 4.25160 11.87806 8.88295 0.003597 0.053071 -0.011625 4.65019 4.60145 8.84586 0.020812 0.006732 0.007737 8.93393 11.99331 8.33515 -0.003671 0.015007 -0.015388 9.35898 3.80580 8.61099 -0.015953 -0.158165 -0.038782 7.10624 13.61099 8.25315 -0.003922 0.013118 0.005639 7.39569 2.27594 8.65995 0.100479 0.045295 -0.033939 9.38832 14.41121 8.47322 -0.030774 0.001855 0.005735 0.13087 1.47632 8.40685 -0.028670 -0.041029 0.001793 5.26395 9.64889 8.83333 -0.023686 -0.016004 0.015928 3.58264 6.77091 8.44528 -0.006550 0.054372 0.016499 2.86531 9.92168 8.49532 -0.021735 -0.007600 0.036321 2.30451 4.73841 8.20396 -0.048768 -0.046480 0.036416 8.62643 13.43457 6.38235 -0.006650 -0.013114 -0.047942 8.61904 2.62664 6.58729 0.001900 -0.026545 0.031873 4.43172 10.65984 6.78013 0.003653 0.018822 -0.004902 4.06965 5.29642 6.58040 0.003548 0.001253 -0.017562 0.50302 7.51653 8.84436 -0.096507 -0.033976 0.007015 2.70947 7.37631 -0.27468 -0.029235 0.011442 0.047738 7.41052 11.01258 5.21557 0.014663 0.028881 0.003628 7.33476 5.07153 5.87504 -0.010460 0.027731 -0.068485 2.29850 15.24171 9.29297 -0.017883 0.007634 0.104615 2.57289 1.74305 9.87337 -0.000446 -0.013649 -0.002615 6.92046 11.32315 10.10544 0.013157 0.046016 0.001556 7.23468 5.60074 8.40575 0.040633 -0.003875 -0.030794 0.54722 11.09180 6.12946 0.003005 0.000824 -0.007665 0.65394 5.17181 6.04257 0.051696 0.021877 0.063889 3.22456 7.46592 2.63749 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4.25416 0.041894 -0.015469 -0.042665 1.08604 13.40640 4.11693 0.004182 -0.043484 0.019505 6.63115 6.66052 0.29714 0.050982 -0.112651 0.049889 5.63280 9.04783 0.64392 -0.019940 -0.055365 -0.004566 1.41073 0.87478 -0.08458 -0.003435 0.003153 -0.029413 0.96822 14.44754 0.36320 0.071529 0.015513 -0.004626 7.54916 2.78076 4.03334 -0.036398 0.051765 0.013833 7.80708 13.35959 3.54319 -0.010622 -0.060440 -0.041031 5.23107 0.16997 7.96860 0.044698 -0.009213 -0.043141 -0.30371 7.81315 8.31242 0.046266 -0.023586 0.013078 0.34288 6.59869 9.12714 0.021900 -0.003148 -0.026331 3.45314 8.00685 -0.34834 0.064901 0.027058 0.012777 3.07477 6.48449 -0.42484 0.012634 -0.032293 -0.000421 6.67290 10.65387 4.65351 0.004480 -0.007351 -0.003827 6.69587 5.51208 5.27320 0.012196 -0.006122 0.011596 7.59669 10.32199 5.91011 -0.022705 -0.014947 0.023069 7.26883 5.39611 6.83861 -0.005634 0.017826 0.011634 2.54012 15.06878 8.34262 0.047181 -0.016496 -0.086296 2.44798 0.74382 9.71656 -0.013942 -0.007368 -0.006795 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0.016217 0.81340 14.29507 3.71306 -0.032569 0.048755 0.014564 6.17283 7.55317 0.46538 -0.015574 0.090597 -0.015128 5.49536 9.26073 1.60718 -0.084513 0.037007 -0.024664 7.58204 6.88810 0.38763 0.029731 0.013092 -0.031759 6.34321 9.66854 0.38353 -0.033893 -0.016114 0.003636 0.54336 1.26317 0.18197 -0.002017 0.015871 0.026320 0.05180 14.48540 0.68593 -0.039637 -0.012573 -0.014258 2.12269 1.34305 0.39736 0.010428 -0.008928 0.005100 1.24563 15.43841 0.23278 -0.009576 0.012609 -0.028560 7.43377 1.84187 4.32903 -0.003020 -0.057718 -0.002993 7.57757 14.26945 3.84579 -0.015837 0.049116 -0.005908 7.05068 2.84786 3.17288 0.020606 0.010781 -0.009093 7.12866 13.10949 2.85076 -0.006680 0.003891 0.011550 6.11093 0.07063 7.54829 -0.057979 -0.022643 0.018697 4.59699 -0.20308 7.31131 -0.019336 0.012639 -0.013933 ----------------------------------------------------------------------------------- total drift: -0.006483 -0.223838 0.090779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2341115889 eV energy without entropy= -680.2341115889 energy(sigma->0) = -680.23411159 d Force = 0.9895941E-02[ 0.764E-02, 0.122E-01] d Energy = 0.1039634E-01-0.500E-03 d Force = 0.1422092E+02[ 0.143E+02, 0.142E+02] d Ewald = 0.1422093E+02-0.748E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010396 1 .order -0.009896 -0.012153 -0.007639 (g-gl).g = 0.417E-01 g.g = 0.412E-01 gl.gl = 0.411E-01 g(Force) = 0.412E-01 g(Stress)= 0.000E+00 ortho =-0.384E-02 gamma = 1.01459 trial = 0.32592 opt step = 0.57881 (harmonic = 0.87757) maximal distance =0.02442801 next E = -680.237309 (d E = -0.01359) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1573395E-03 (-0.2285065E+00) number of electron 559.9999986 magnetization augmentation part 34.7827964 magnetization free energy = -0.670773173183E+03 energy without entropy= -0.670773173183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4933562E-02 (-0.5504774E-02) number of electron 559.9999986 magnetization augmentation part 34.7832560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9336 0.9336 free energy = -0.670778106745E+03 energy without entropy= -0.670778106745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2359798E-03 (-0.1233403E-03) number of electron 559.9999986 magnetization augmentation part 34.7832049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0682 1.7134 free energy = -0.670777870765E+03 energy without entropy= -0.670777870765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1826172E-04 (-0.9607644E-04) number of electron 559.9999986 magnetization augmentation part 34.7832049 magnetization free energy = -0.670777852504E+03 energy without entropy= -0.670777852504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9852 2 -38.9663 3 -38.4843 4 -38.6250 5 -38.3863 6 -38.5575 7 -38.7604 8 -38.5705 9 -42.8321 10 -42.5877 11 -43.2292 12 -43.2938 13 -43.7133 14 -43.4302 15 -43.4799 16 -43.2962 17 -98.3149 18 -98.1509 19 -98.2100 20 -98.4431 21 -98.9773 22 -98.3705 23 -98.0660 24 -97.8644 25 -97.4868 26 -96.8686 27 -96.7683 28 -97.2531 29 -96.6607 30 -96.4851 31 -97.6443 32 -97.1215 33 -78.0453 34 -77.7883 35 -77.8392 36 -77.8991 37 -78.1877 38 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-.207E+02 -.539E+02 -.235E+02 0.155E+02 0.528E+01 0.288E+01 0.519E+01 0.656E-03 -.471E-03 0.174E-02 ----------------------------------------------------------------------------------------------- 0.479E+02 0.176E+02 -.447E+02 0.320E-12 -.274E-12 -.510E-11 -.478E+02 -.180E+02 0.446E+02 -.262E-02 0.699E-01 0.163E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17239 8.36116 3.78359 0.008246 0.001082 0.046892 5.24656 7.91309 6.42884 0.037782 -0.003900 0.025878 5.72392 13.12285 5.94098 0.003163 -0.007067 -0.008410 5.68269 2.81465 6.50807 0.004245 0.003688 0.000778 0.11120 -0.03176 6.15051 0.012755 -0.016127 -0.004577 3.79760 0.10744 3.54389 0.007735 0.017504 0.011723 2.78852 4.90730 4.14090 0.010196 -0.001440 0.009136 2.83073 11.11232 4.59979 -0.016796 0.002577 -0.002528 9.04696 12.19211 4.70555 -0.028813 0.008534 0.028690 8.84047 3.99481 5.05643 0.041596 0.008641 -0.022484 2.03668 13.09967 1.32106 0.015240 0.025607 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-0.025099 7.43368 1.84291 4.32915 -0.002800 -0.065317 0.003171 7.57720 14.26846 3.84352 -0.036289 0.110457 0.009460 7.05188 2.84835 3.17282 0.025676 0.013561 0.005113 7.12762 13.10814 2.84898 -0.005274 0.015383 0.020604 6.11022 0.06702 7.54695 -0.047979 -0.019397 0.016667 4.59575 -0.20156 7.31203 -0.012361 0.019577 0.002341 ----------------------------------------------------------------------------------- total drift: 0.047102 -0.282079 0.035978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2384139221 eV energy without entropy= -680.2384139221 energy(sigma->0) = -680.23841392 d Force = 0.3880934E-02[ 0.183E-02, 0.593E-02] d Energy = 0.4302333E-02-0.421E-03 d Force = 0.1108679E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1108680E+02-0.470E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4633761E-04 (-0.4637332E-01) number of electron 559.9999988 magnetization augmentation part 34.7818595 magnetization free energy = -0.670777917103E+03 energy without entropy= -0.670777917103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1017357E-02 (-0.1159114E-02) number of electron 559.9999988 magnetization augmentation part 34.7821183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 0.9394 free energy = -0.670778934460E+03 energy without entropy= -0.670778934460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4843393E-04 (-0.2915893E-04) number of electron 559.9999988 magnetization augmentation part 34.7821183 magnetization free energy = -0.670778886026E+03 energy without entropy= -0.670778886026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-0.000 -0.001 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251804 Edisp (eV): -9.46046 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102002.43572101266.04101************ 655.03037 -97.25155 538.99943 Hartree111142.41244110487.86497************ 381.90295 -76.07298 306.84239 E(xc) -2506.26713 -2506.20779 -2507.22644 0.74021 0.58647 1.67880 Local ************************207292.03468 -994.54565 196.93702 -793.44725 n-local -668.60584 -676.90970 -681.67200 5.37328 -2.01253 1.22584 augment 155.61290 155.48598 164.79810 -2.69392 -1.06620 -2.84040 Kinetic 10187.92692 10200.88490 10309.13802 -49.18712 -21.63620 -52.79851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.87885 -10.56804 -8.17793 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6.43064 0.039371 -0.006023 0.025893 5.72378 13.12273 5.94060 0.003823 -0.005654 -0.007200 5.68298 2.81426 6.50860 0.004147 0.004586 0.000546 0.11127 -0.03150 6.15058 0.012798 -0.016498 -0.006042 3.79767 0.10801 3.54352 0.007616 0.017511 0.013851 2.78924 4.90715 4.14140 0.006750 0.000409 0.006811 2.83072 11.11133 4.59881 -0.018506 0.002477 -0.001622 9.04646 12.19255 4.70551 -0.028459 0.006905 0.030354 8.84069 3.99511 5.05734 0.045396 0.006862 -0.025770 2.03606 13.10084 1.32195 0.016351 0.028254 0.015081 1.69232 2.85334 8.48811 0.002009 0.039732 -0.010066 1.60830 7.58272 1.45035 0.003506 0.044799 -0.073668 2.22441 8.13596 8.08534 0.002470 0.030019 -0.019097 6.41592 4.99035 1.42727 0.005202 -0.020467 0.001895 5.80334 12.88207 9.51335 -0.017447 0.009457 -0.016339 8.55959 13.36505 7.88083 -0.013538 -0.091844 -0.017404 8.70704 2.52530 8.08986 0.048325 0.169171 -0.024358 4.22367 10.51929 8.23901 -0.028592 -0.101406 0.040662 3.69269 5.33005 8.01616 0.076487 0.068490 -0.152051 -0.16413 5.64894 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1.47636 8.40776 -0.005057 -0.062137 0.033365 5.26384 9.64799 8.83606 -0.064577 0.039273 -0.036113 3.57927 6.77287 8.44894 0.000760 -0.005853 0.010692 2.86354 9.92134 8.49605 0.043047 0.017217 0.021252 2.30485 4.73662 8.20688 -0.058129 -0.041234 0.055379 8.62454 13.43417 6.38091 -0.007473 -0.008178 -0.008640 8.62019 2.62472 6.58834 -0.012441 -0.012190 0.026882 4.43035 10.65924 6.77996 0.021613 0.021245 -0.002649 4.06911 5.29681 6.58307 -0.012006 0.008257 0.076516 0.50160 7.51189 8.84533 -0.105928 -0.065222 0.016119 2.70461 7.37581 -0.27102 -0.041505 0.007546 0.045067 7.40781 11.01202 5.21522 0.034501 0.031728 0.016668 7.33535 5.07089 5.87578 -0.025297 0.043242 -0.060191 2.29806 15.23987 9.29298 -0.023865 0.026477 0.161970 2.57439 1.74373 9.87200 -0.011858 -0.072102 -0.003624 6.92050 11.32430 10.10407 0.062818 0.058861 -0.005045 7.23469 5.60151 8.40644 0.036928 -0.012940 -0.017928 0.54644 11.09097 6.12986 -0.010315 0.027947 0.014689 0.65747 5.17137 6.04284 0.050513 0.073368 0.046713 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0.020142 0.029066 0.031881 0.81288 14.29584 3.71378 -0.045365 0.077530 -0.002289 6.17598 7.54625 0.45882 -0.051327 0.124883 0.005861 5.48870 9.25591 1.60807 -0.083116 0.054076 0.056242 7.58672 6.89053 0.38841 0.028837 -0.001102 -0.030876 6.33484 9.66613 0.38442 -0.025997 -0.001851 0.008426 0.54211 1.26647 0.18431 0.114012 -0.047023 -0.020448 0.04850 14.48430 0.67790 -0.005654 -0.004232 -0.024780 2.12364 1.34632 0.39569 -0.020608 -0.042368 -0.024391 1.24505 15.43989 0.23060 -0.010707 0.039664 -0.024176 7.43364 1.84337 4.32921 -0.002482 -0.069311 0.005677 7.57704 14.26802 3.84250 -0.045366 0.137501 0.015627 7.05241 2.84857 3.17280 0.028693 0.014755 0.011773 7.12715 13.10754 2.84818 -0.004486 0.020428 0.023837 6.10991 0.06541 7.54635 -0.043530 -0.018397 0.015437 4.59519 -0.20088 7.31236 -0.008679 0.022118 0.009065 ----------------------------------------------------------------------------------- total drift: 0.000586 -0.252813 0.085490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2393508730 eV energy without entropy= -680.2393508730 energy(sigma->0) = -680.23935087 d Force = 0.6947605E-03[ 0.567E-03, 0.822E-03] d Energy = 0.9369509E-03-0.242E-03 d Force = 0.4983307E+01[ 0.499E+01, 0.498E+01] d Ewald = 0.4983308E+01-0.367E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2259582E-02 (-0.5205610E+00) number of electron 560.0000000 magnetization augmentation part 34.7879435 magnetization free energy = -0.670781194042E+03 energy without entropy= -0.670781194042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1101358E-01 (-0.1251426E-01) number of electron 560.0000000 magnetization augmentation part 34.7848963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.670792207619E+03 energy without entropy= -0.670792207619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7275458E-03 (-0.3035659E-03) number of electron 560.0000000 magnetization augmentation part 34.7861030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 1.0416 1.9147 free energy = -0.670791480074E+03 energy without entropy= -0.670791480074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1811389E-03 (-0.2423831E-03) number of electron 560.0000000 magnetization augmentation part 34.7874447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.1840 0.9357 0.9357 free energy = -0.670791298935E+03 energy without entropy= -0.670791298935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6617862E-05 (-0.4902352E-04) number of electron 560.0000000 magnetization augmentation part 34.7874447 magnetization free energy = -0.670791305553E+03 energy without entropy= -0.670791305553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9883 2 -38.9767 3 -38.4837 4 -38.6266 5 -38.3802 6 -38.5579 7 -38.7601 8 -38.5742 9 -42.8325 10 -42.5965 11 -43.2314 12 -43.2878 13 -43.7052 14 -43.4431 15 -43.4629 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-0.034285 -0.011638 0.008498 0.54318 1.26852 0.18602 0.038419 -0.009645 0.000146 0.04543 14.48324 0.67023 0.062530 -0.002560 -0.046973 2.12410 1.34843 0.39373 -0.026699 -0.045317 -0.029025 1.24433 15.44197 0.22818 -0.015856 0.037121 -0.017640 7.43348 1.84338 4.32947 0.006651 0.011500 -0.014800 7.57569 14.26939 3.83985 -0.006544 -0.030994 -0.038633 7.05452 2.84949 3.17295 0.008180 0.023301 -0.018546 7.12571 13.10619 2.84633 -0.041600 0.004654 -0.014681 6.10816 0.06038 7.54491 0.036463 -0.025388 -0.020636 4.59342 -0.19849 7.31346 -0.013008 0.019401 0.006816 ----------------------------------------------------------------------------------- total drift: -0.013047 -0.253375 0.059918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2507379806 eV energy without entropy= -680.2507379806 energy(sigma->0) = -680.25073798 d Force = 0.1126612E-01[ 0.498E-02, 0.176E-01] d Energy = 0.1138711E-01-0.121E-03 d Force = 0.6513585E+01[ 0.654E+01, 0.649E+01] d Ewald = 0.6513581E+01 0.416E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011387 1 .order -0.011266 -0.017557 -0.004975 (g-gl).g = 0.338E-01 g.g = 0.399E-01 gl.gl = 0.412E-01 g(Force) = 0.399E-01 g(Stress)= 0.000E+00 ortho = 0.501E-02 gamma = 0.82107 trial = 0.39916 opt step = 0.55699 (harmonic = 0.55699) maximal distance =0.02162147 next E = -680.251601 (d E = -0.01225) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3413754E-03 (-0.8166746E-01) number of electron 560.0000004 magnetization augmentation part 34.7888358 magnetization free energy = -0.670790957559E+03 energy without entropy= -0.670790957559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1818875E-02 (-0.2032140E-02) number of electron 560.0000004 magnetization augmentation part 34.7873951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.670792776434E+03 energy without entropy= -0.670792776434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1077365E-03 (-0.4522908E-04) number of electron 560.0000004 magnetization augmentation part 34.7880046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 1.0294 1.9630 free energy = -0.670792668697E+03 energy without entropy= -0.670792668697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.7311610E-05 (-0.4055841E-04) number of electron 560.0000004 magnetization augmentation part 34.7880046 magnetization free energy = -0.670792661386E+03 energy without entropy= -0.670792661386E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9897 2 -38.9836 3 -38.4827 4 -38.6280 5 -38.3769 6 -38.5583 7 -38.7635 8 -38.5759 9 -42.8316 10 -42.6012 11 -43.2317 12 -43.2852 13 -43.7048 14 -43.4509 15 -43.4541 16 -43.2921 17 -98.3204 18 -98.1438 19 -98.2212 20 -98.4601 21 -98.9550 22 -98.3755 23 -98.0511 24 -97.8602 25 -97.5019 26 -96.8809 27 -96.7667 28 -97.2464 29 -96.6629 30 -96.4919 31 -97.6245 32 -97.1350 33 -78.0329 34 -77.8007 35 -77.8693 36 -77.9438 37 -78.1850 38 -77.5679 39 -77.6401 40 -77.7364 41 -77.5823 42 -78.2672 43 -78.0216 44 -78.3838 45 -77.9754 46 -77.8877 47 -77.6190 48 -77.8854 49 -79.4653 50 -80.3374 51 -78.8580 52 -78.4262 53 -78.6628 54 -79.1621 55 -78.6761 56 -78.1238 57 -78.7137 58 -78.9245 59 -79.5566 60 -77.7539 61 -77.5717 62 -78.6414 63 -77.5716 64 -78.4571 65 -78.0866 66 -78.6078 67 -78.1350 68 -77.4984 69 -77.5561 70 -78.0050 71 -77.4487 72 -78.5485 73 -78.0149 74 -77.5718 75 -77.4129 76 -77.7874 77 -78.8282 78 -78.5929 79 -78.8756 80 -79.0279 81 -78.7765 82 -77.8890 83 -78.5200 84 -78.3061 85 -78.5817 86 -78.6443 87 -42.2186 88 -43.3145 89 -43.8770 90 -43.9802 91 -42.2710 92 -42.2709 93 -42.1442 94 -41.2728 95 -41.8548 96 -41.8018 97 -41.9739 98 -43.2976 99 -41.9738 100 -41.6829 101 -41.7191 102 -41.5469 103 -42.4396 104 -42.6065 105 -41.7438 106 -42.3009 107 -42.7131 108 -43.0291 109 -41.4061 110 -41.9777 111 -41.6726 112 -42.2560 113 -42.0199 114 -42.1661 115 -41.8798 116 -41.7946 117 -41.8015 118 -41.9525 119 -42.7747 120 -42.5130 121 -41.2869 122 -42.5659 123 -41.5346 124 -40.8167 125 -41.7181 126 -42.0547 127 -41.5810 128 -41.6317 129 -42.3691 130 -42.1632 E-fermi : -3.5573 XC(G=0): -4.1706 alpha+bet : -3.3226 Fermi energy: -3.5572722337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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0.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17449 8.36094 3.78858 0.009931 -0.006490 0.034786 5.25007 7.90811 6.43860 0.049086 0.001721 0.015353 5.72333 13.12211 5.93886 -0.000989 0.000997 -0.003733 5.68427 2.81281 6.51075 0.002274 0.002322 0.003325 0.11193 -0.03092 6.15069 0.006782 -0.014149 0.004856 3.79815 0.11079 3.54239 0.011297 0.013847 0.012518 2.79232 4.90655 4.14363 0.014481 0.008058 -0.003422 2.83020 11.10738 4.59484 -0.025326 0.010132 0.005035 9.04368 12.19452 4.70619 -0.019336 -0.007676 0.023488 8.84279 3.99649 5.06031 0.046678 -0.004378 -0.044785 2.03398 13.10630 1.32593 -0.012825 0.011962 0.019918 1.69040 2.85335 8.49027 0.013450 0.000598 -0.013669 1.60115 7.59272 1.44873 0.033735 -0.021280 -0.026606 2.22123 8.13689 8.08234 -0.031890 0.027170 -0.001613 6.42218 4.99022 1.42415 0.012948 -0.055031 0.019053 5.80094 12.88119 9.51233 -0.011487 0.034934 -0.022517 8.55848 13.36395 7.88022 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-0.014747 0.018739 0.006475 ----------------------------------------------------------------------------------- total drift: 0.008853 -0.315862 0.026676 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2516855250 eV energy without entropy= -680.2516855250 energy(sigma->0) = -680.25168553 d Force = 0.7534436E-03[-0.460E-03, 0.197E-02] d Energy = 0.9475444E-03-0.194E-03 d Force = 0.2590644E+01[ 0.259E+01, 0.259E+01] d Ewald = 0.2590645E+01-0.932E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1467606E-02 (-0.5242473E+00) number of electron 560.0000006 magnetization augmentation part 34.7953927 magnetization free energy = -0.670791201091E+03 energy without entropy= -0.670791201091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1135778E-01 (-0.1264952E-01) number of electron 560.0000006 magnetization augmentation part 34.7928476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 0.9252 free energy = -0.670802558870E+03 energy without entropy= -0.670802558870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5678679E-03 (-0.2828685E-03) number of electron 560.0000006 magnetization augmentation part 34.7937859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.0535 1.7810 free energy = -0.670801991003E+03 energy without entropy= -0.670801991003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8052755E-04 (-0.2456518E-03) number of electron 560.0000006 magnetization augmentation part 34.7948405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.0315 0.9551 0.9551 free energy = -0.670801910475E+03 energy without entropy= -0.670801910475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7509276E-05 (-0.4650141E-04) number of electron 560.0000006 magnetization augmentation part 34.7948405 magnetization free energy = -0.670801902966E+03 energy without entropy= -0.670801902966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2605734722 eV energy without entropy= -680.2605734722 energy(sigma->0) = -680.26057347 d Force = 0.8414496E-02[ 0.507E-02, 0.118E-01] d Energy = 0.8887947E-02-0.473E-03 d Force = 0.5027210E+01[ 0.508E+01, 0.497E+01] d Ewald = 0.5027191E+01 0.182E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008888 1 .order -0.008414 -0.011756 -0.005073 (g-gl).g = 0.390E-01 g.g = 0.310E-01 gl.gl = 0.399E-01 g(Force) = 0.310E-01 g(Stress)= 0.000E+00 ortho =-0.292E-02 gamma = 0.97738 trial = 0.41737 opt step = 0.61250 (harmonic = 0.73423) maximal distance =0.02556570 next E = -680.261808 (d E = -0.01012) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6876847E-03 (-0.1141734E+00) number of electron 560.0000006 magnetization augmentation part 34.7973461 magnetization free energy = -0.670801222790E+03 energy without entropy= -0.670801222790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2513776E-02 (-0.2767228E-02) number of electron 560.0000006 magnetization augmentation part 34.7960150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 0.9340 free energy = -0.670803736566E+03 energy without entropy= -0.670803736566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1059229E-03 (-0.5937167E-04) number of electron 560.0000006 magnetization augmentation part 34.7966025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0436 1.8386 free energy = -0.670803630643E+03 energy without entropy= -0.670803630643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9485040E-05 (-0.5258767E-04) number of electron 560.0000006 magnetization augmentation part 34.7966025 magnetization free energy = -0.670803640128E+03 energy without entropy= -0.670803640128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9875 2 -38.9862 3 -38.4877 4 -38.6213 5 -38.3827 6 -38.5655 7 -38.7598 8 -38.5825 9 -42.8371 10 -42.6051 11 -43.2497 12 -43.2860 13 -43.6983 14 -43.4652 15 -43.4428 16 -43.2958 17 -98.3225 18 -98.1406 19 -98.2133 20 -98.4609 21 -98.9463 22 -98.3733 23 -98.0505 24 -97.8644 25 -97.5075 26 -96.8849 27 -96.7654 28 -97.2465 29 -96.6598 30 -96.5054 31 -97.6062 32 -97.1380 33 -78.0426 34 -77.7955 35 -77.8529 36 -77.9472 37 -78.1844 38 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120 -42.5090 121 -41.3347 122 -42.6109 123 -41.5834 124 -40.8150 125 -41.7187 126 -42.0738 127 -41.5640 128 -41.6061 129 -42.3383 130 -42.1760 E-fermi : -3.5498 XC(G=0): -4.1698 alpha+bet : -3.3226 Fermi energy: -3.5497664133 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7256 2.00000 2 -31.7132 2.00000 3 -31.4910 2.00000 4 -31.3438 2.00000 5 -31.3204 2.00000 6 -31.2792 2.00000 7 -31.2361 2.00000 8 -31.1225 2.00000 9 -27.4041 2.00000 10 -26.8068 2.00000 11 -26.7369 2.00000 12 -26.6724 2.00000 13 -26.6331 2.00000 14 -26.5676 2.00000 15 -26.3866 2.00000 16 -26.3061 2.00000 17 -24.9671 2.00000 18 -24.1526 2.00000 19 -24.0115 2.00000 20 -23.8149 2.00000 21 -23.7752 2.00000 22 -23.6427 2.00000 23 -23.6225 2.00000 24 -23.5578 2.00000 25 -23.4340 2.00000 26 -23.4242 2.00000 27 -23.3555 2.00000 28 -23.3088 2.00000 29 -23.2793 2.00000 30 -23.2273 2.00000 31 -23.2104 2.00000 32 -23.1970 2.00000 33 -23.1860 2.00000 34 -23.1525 2.00000 35 -23.1240 2.00000 36 -23.0318 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0.021897 1.15645 5.01855 6.89310 0.024028 -0.007688 0.034739 3.64078 8.25377 3.06207 0.070024 0.051268 0.033785 3.99262 6.83798 2.55856 -0.017454 0.039173 0.028988 7.57817 1.90215 0.81965 0.005239 -0.008959 -0.008459 7.72666 0.57802 0.04177 -0.003610 0.049349 -0.023177 5.13430 -0.76895 9.30942 -0.035974 0.044404 -0.047349 3.90084 -1.46640 9.98495 0.014957 0.019982 -0.018672 1.41684 2.57998 4.96143 0.013046 -0.010286 -0.011502 1.71654 13.68866 4.83154 0.042443 -0.008791 0.040951 0.60372 2.10405 3.70746 0.005960 -0.028611 -0.017515 0.80849 14.30188 3.71648 0.004616 -0.075523 0.057210 6.18150 7.53467 0.44215 0.033910 -0.076469 0.019423 5.46504 9.24691 1.61294 -0.033976 -0.048480 -0.152475 7.60251 6.89613 0.38816 0.018008 -0.044800 -0.008647 6.31060 9.65936 0.38743 -0.070987 -0.054934 0.006119 0.54547 1.27256 0.18951 -0.115217 0.073078 0.049969 0.04225 14.48119 0.65408 -0.022624 0.006796 -0.018213 2.12409 1.35106 0.38912 0.068971 0.027437 0.041968 1.24244 15.44702 0.22317 -0.033988 -0.010332 0.000965 7.43347 1.84469 4.32930 0.004338 0.024580 -0.011152 7.57337 14.26916 3.83310 -0.001921 -0.049660 -0.039545 7.05853 2.85204 3.17235 0.005688 0.022912 0.006709 7.12132 13.10360 2.84196 -0.005778 0.018584 0.022410 6.10683 0.05003 7.54116 -0.004571 -0.015590 -0.001344 4.58961 -0.19341 7.31575 -0.067642 -0.014278 -0.048232 ----------------------------------------------------------------------------------- total drift: 0.103957 -0.255535 -0.049151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2621461598 eV energy without entropy= -680.2621461598 energy(sigma->0) = -680.26214616 d Force = 0.1302447E-02[ 0.233E-03, 0.237E-02] d Energy = 0.1572688E-02-0.270E-03 d Force = 0.2389978E+01[ 0.240E+01, 0.238E+01] d Ewald = 0.2389978E+01 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5401842E-04 (-0.4405381E+00) number of electron 559.9999999 magnetization augmentation part 34.7931189 magnetization free energy = -0.670803576625E+03 energy without entropy= -0.670803576625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9770774E-02 (-0.1149717E-01) number of electron 559.9999999 magnetization augmentation part 34.7954964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.670813347399E+03 energy without entropy= -0.670813347399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6858112E-03 (-0.3329900E-03) number of electron 559.9999999 magnetization augmentation part 34.7941425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 1.1030 1.6958 free energy = -0.670812661588E+03 energy without entropy= -0.670812661588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1226974E-03 (-0.2243743E-03) number of electron 559.9999999 magnetization augmentation part 34.7928251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 2.0861 1.0077 1.0077 free energy = -0.670812538890E+03 energy without entropy= -0.670812538890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1507505E-04 (-0.4903648E-04) number of electron 559.9999999 magnetization augmentation part 34.7928251 magnetization free energy = -0.670812523815E+03 energy without entropy= -0.670812523815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9885 2 -38.9804 3 -38.4916 4 -38.6196 5 -38.3857 6 -38.5686 7 -38.7501 8 -38.5856 9 -42.8442 10 -42.6002 11 -43.2488 12 -43.2790 13 -43.6969 14 -43.4574 15 -43.4319 16 -43.2978 17 -98.3297 18 -98.1472 19 -98.2070 20 -98.4467 21 -98.9558 22 -98.3848 23 -98.0536 24 -97.8751 25 -97.5053 26 -96.8921 27 -96.7658 28 -97.2451 29 -96.6551 30 -96.5058 31 -97.5902 32 -97.1328 33 -78.0461 34 -77.8034 35 -77.8624 36 -77.8921 37 -78.2000 38 -77.5887 39 -77.6472 40 -77.7653 41 -77.5471 42 -78.2487 43 -78.0149 44 -78.3919 45 -78.0059 46 -77.8869 47 -77.6085 48 -77.8463 49 -79.4496 50 -80.3400 51 -78.8796 52 -78.4143 53 -78.6724 54 -79.1771 55 -78.6796 56 -78.1155 57 -78.7147 58 -78.9066 59 -79.5191 60 -77.7648 61 -77.5671 62 -78.6469 63 -77.5781 64 -78.4363 65 -78.1107 66 -78.6198 67 -78.1250 68 -77.4986 69 -77.5760 70 -78.0116 71 -77.4656 72 -78.5335 73 -78.0418 74 -77.5490 75 -77.4355 76 -77.7993 77 -78.8457 78 -78.5961 79 -78.8926 80 -79.0132 81 -78.7835 82 -77.8970 83 -78.5386 84 -78.2943 85 -78.5945 86 -78.6369 87 -42.2001 88 -43.2695 89 -43.9028 90 -43.9980 91 -42.2948 92 -42.2336 93 -42.1690 94 -41.2875 95 -41.8993 96 -41.8286 97 -41.9690 98 -43.3119 99 -41.9632 100 -41.6722 101 -41.7539 102 -41.5566 103 -42.4542 104 -42.5668 105 -41.7488 106 -42.2670 107 -42.6987 108 -43.0156 109 -41.4217 110 -41.9820 111 -41.6971 112 -42.2612 113 -42.0333 114 -42.1798 115 -41.8709 116 -41.8036 117 -41.8182 118 -41.9488 119 -42.7392 120 -42.5249 121 -41.2849 122 -42.6076 123 -41.5654 124 -40.8204 125 -41.7335 126 -42.1252 127 -41.5554 128 -41.6022 129 -42.3381 130 -42.1602 E-fermi : -3.5547 XC(G=0): -4.1680 alpha+bet : -3.3226 Fermi energy: -3.5547068861 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7262 2.00000 2 -31.7076 2.00000 3 -31.4814 2.00000 4 -31.3421 2.00000 5 -31.3232 2.00000 6 -31.2822 2.00000 7 -31.2402 2.00000 8 -31.1256 2.00000 9 -27.3782 2.00000 10 -26.8078 2.00000 11 -26.7335 2.00000 12 -26.6825 2.00000 13 -26.6175 2.00000 14 -26.5718 2.00000 15 -26.3749 2.00000 16 -26.2998 2.00000 17 -24.9828 2.00000 18 -24.1321 2.00000 19 -23.9870 2.00000 20 -23.8234 2.00000 21 -23.7847 2.00000 22 -23.6252 2.00000 23 -23.6142 2.00000 24 -23.5715 2.00000 25 -23.4468 2.00000 26 -23.4055 2.00000 27 -23.3637 2.00000 28 -23.3158 2.00000 29 -23.2729 2.00000 30 -23.2319 2.00000 31 -23.2051 2.00000 32 -23.2008 2.00000 33 -23.1949 2.00000 34 -23.1437 2.00000 35 -23.1398 2.00000 36 -23.0470 2.00000 37 -22.9470 2.00000 38 -22.8760 2.00000 39 -22.7363 2.00000 40 -22.6948 2.00000 41 -22.6563 2.00000 42 -22.6379 2.00000 43 -22.5928 2.00000 44 -22.5374 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143 -9.4276 2.00000 144 -9.3520 2.00000 145 -9.3038 2.00000 146 -9.2776 2.00000 147 -9.1980 2.00000 148 -9.1894 2.00000 149 -9.1594 2.00000 150 -9.0990 2.00000 151 -9.0653 2.00000 152 -9.0573 2.00000 153 -9.0190 2.00000 154 -8.9494 2.00000 155 -8.8846 2.00000 156 -8.8565 2.00000 157 -8.6919 2.00000 158 -8.5489 2.00000 159 -8.4253 2.00000 160 -8.3367 2.00000 161 -8.2236 2.00000 162 -8.1195 2.00000 163 -7.9915 2.00000 164 -7.9626 2.00000 165 -7.8792 2.00000 166 -7.7440 2.00000 167 -7.6423 2.00000 168 -7.4825 2.00000 169 -7.4381 2.00000 170 -7.3647 2.00000 171 -7.3471 2.00000 172 -7.2189 2.00000 173 -7.1557 2.00000 174 -7.1388 2.00000 175 -7.0941 2.00000 176 -7.0219 2.00000 177 -6.9897 2.00000 178 -6.9711 2.00000 179 -6.9150 2.00000 180 -6.8852 2.00000 181 -6.8302 2.00000 182 -6.8027 2.00000 183 -6.7871 2.00000 184 -6.7283 2.00000 185 -6.7213 2.00000 186 -6.6726 2.00000 187 -6.6388 2.00000 188 -6.6071 2.00000 189 -6.5550 2.00000 190 -6.5257 2.00000 191 -6.5180 2.00000 192 -6.5130 2.00000 193 -6.4732 2.00000 194 -6.4488 2.00000 195 -6.4209 2.00000 196 -6.3882 2.00000 197 -6.3807 2.00000 198 -6.3519 2.00000 199 -6.3366 2.00000 200 -6.3054 2.00000 201 -6.2796 2.00000 202 -6.2310 2.00000 203 -6.2046 2.00000 204 -6.1723 2.00000 205 -6.1513 2.00000 206 -6.1347 2.00000 207 -6.1173 2.00000 208 -6.0949 2.00000 209 -6.0510 2.00000 210 -5.9795 2.00000 211 -5.9537 2.00000 212 -5.9469 2.00000 213 -5.9428 2.00000 214 -5.9226 2.00000 215 -5.8855 2.00000 216 -5.8430 2.00000 217 -5.8337 2.00000 218 -5.8122 2.00000 219 -5.7436 2.00000 220 -5.7129 2.00000 221 -5.6868 2.00000 222 -5.6475 2.00000 223 -5.6392 2.00000 224 -5.5888 2.00000 225 -5.5784 2.00000 226 -5.5625 2.00000 227 -5.5035 2.00000 228 -5.4842 2.00000 229 -5.4676 2.00000 230 -5.4436 2.00000 231 -5.4341 2.00000 232 -5.3948 2.00000 233 -5.3605 2.00000 234 -5.2304 2.00000 235 -5.1918 2.00000 236 -5.1549 2.00000 237 -5.1083 2.00000 238 -5.0881 2.00000 239 -5.0706 2.00000 240 -5.0157 2.00000 241 -4.9789 2.00000 242 -4.9564 2.00000 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0.472E+02 0.187E+02 -.414E+02 -.128E-12 -.608E-12 -.941E-13 -.471E+02 -.189E+02 0.415E+02 0.392E-01 -.253E-01 -.554E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17801 8.36012 3.79778 -0.002676 -0.015598 0.011032 5.25849 7.90165 6.45307 0.038073 0.007035 0.010008 5.72233 13.12122 5.93580 -0.010418 0.006236 0.006567 5.68661 2.81059 6.51472 -0.005090 0.016986 -0.001205 0.11349 -0.03082 6.15121 0.003074 -0.010971 0.000731 3.79978 0.11659 3.54142 0.011125 0.023250 0.016581 2.79867 4.90625 4.14708 0.023746 0.020157 -0.007385 2.82744 11.10128 4.58854 -0.023742 0.005660 0.012437 9.03789 12.19688 4.70885 -0.005862 -0.017686 0.016914 8.84924 3.99853 5.06221 0.014038 -0.000760 -0.037906 2.02890 13.11568 1.33410 -0.039426 -0.028881 0.023369 1.68830 2.85322 8.49318 -0.004465 0.011871 -0.009246 1.59149 7.60690 1.44551 0.057905 -0.100985 0.052642 2.21364 8.13993 8.07744 -0.009372 -0.005668 0.018051 6.43363 4.98618 1.42021 0.003721 -0.024325 0.014759 5.79656 12.88186 9.50885 0.009132 -0.003493 -0.023919 8.55447 13.36531 7.87685 -0.002202 -0.018147 0.023074 8.70478 2.52291 8.09184 0.154473 0.148284 -0.031139 4.21946 10.51741 8.24092 -0.005891 -0.066466 0.015376 3.69166 5.33369 8.02933 0.014239 0.053078 -0.107608 -0.15772 5.64511 2.10265 0.031177 -0.045528 0.047187 0.22605 10.50831 1.91466 0.021108 -0.061319 -0.016990 4.68460 3.01541 1.83248 -0.037958 -0.025382 0.024576 4.47114 13.01758 2.24263 -0.044885 -0.015699 0.006619 1.99299 8.05852 5.69935 -0.007418 -0.002625 0.005400 8.19320 8.59398 6.86854 0.004087 0.018613 0.005595 2.94088 14.48711 6.34549 -0.000169 0.003159 0.005385 2.67678 2.03273 6.43396 -0.024215 0.008946 0.018787 6.67751 -0.00911 5.01662 -0.000587 -0.018730 0.017295 0.63669 0.07763 3.10296 -0.005599 0.024900 -0.009077 5.86614 6.12889 3.48629 0.012831 0.004882 -0.019527 5.25453 9.51145 3.68618 0.000981 0.022516 -0.026937 4.24533 11.87822 8.87971 0.004928 0.061903 0.012085 4.65438 4.61644 8.86486 0.046679 -0.016682 0.050546 8.92772 11.99455 8.33026 -0.000166 0.014724 0.001180 9.36026 3.80019 8.61218 0.000511 -0.087665 -0.024128 7.10361 13.61747 8.25385 -0.048282 -0.017128 -0.024082 7.39505 2.28363 8.66256 -0.128248 -0.019215 0.038351 9.38343 14.41416 8.46415 -0.002103 -0.014680 0.003917 0.12349 1.47153 8.41478 0.009469 -0.066610 0.006419 5.25739 9.64845 8.84128 -0.004254 -0.002201 -0.011988 3.56803 6.77613 8.46032 -0.016841 0.011030 -0.007697 2.86129 9.92010 8.50070 -0.027080 -0.009255 -0.006597 2.30572 4.73182 8.22209 -0.003957 0.009632 0.039310 8.61709 13.43221 6.37665 -0.004302 0.010945 -0.017060 8.62206 2.62018 6.58972 -0.012587 -0.010455 0.023718 4.42869 10.65751 6.78284 0.009998 -0.006117 -0.053256 4.06736 5.29983 6.59645 -0.016193 -0.005219 0.105014 0.49501 7.49503 8.85018 -0.001563 -0.025637 -0.023822 2.69175 7.37466 -0.25658 -0.019421 0.026360 -0.007802 7.40113 11.01067 5.21568 0.024052 -0.007947 0.009904 7.33758 5.07320 5.87701 -0.002954 0.030632 -0.052163 2.29559 15.23287 9.29597 -0.040750 0.011398 0.077286 2.57836 1.74060 9.86825 -0.023335 -0.009577 -0.009453 6.92193 11.32942 10.09903 0.041778 0.038561 0.006409 7.23358 5.60220 8.40772 0.013966 0.008305 0.017885 0.54255 11.08927 6.13237 -0.004576 0.028711 -0.013621 0.67158 5.17234 6.04661 0.026296 0.040939 0.049978 3.23010 7.46252 2.62422 -0.052879 0.018436 -0.026631 4.40814 4.41538 1.30591 0.010770 0.041395 -0.022696 3.52628 11.86293 1.93782 -0.002068 0.009381 -0.013580 8.48904 4.77663 1.37984 0.010515 -0.064791 0.030413 8.55727 9.99314 1.42171 -0.021978 0.008939 0.019837 1.26776 5.41340 1.73308 -0.029824 -0.005133 0.018236 0.59778 11.78429 1.24488 -0.005626 0.049974 -0.026605 9.21265 7.09336 1.68264 -0.031148 0.024497 -0.043783 1.34239 9.51722 1.69255 0.027137 0.017961 -0.018270 4.07226 1.96386 1.03289 0.010312 -0.014293 0.014431 3.75079 14.18750 1.57668 -0.013714 0.063830 -0.009562 6.23939 2.97061 1.72154 -0.004681 0.043700 -0.033519 5.81883 12.80724 1.70888 0.062074 0.000868 -0.016525 9.23633 5.53761 3.56851 -0.040386 0.011969 -0.020979 0.17177 10.73904 3.40248 -0.085989 0.031746 0.064456 4.33243 2.90444 3.26600 -0.001178 -0.003788 -0.080636 4.48844 13.25556 3.70352 -0.003464 -0.004255 0.045573 8.22641 1.37461 0.30295 0.035655 -0.006997 -0.012399 4.89185 -1.48022 9.99512 -0.017776 -0.005643 0.002433 0.80690 2.91308 4.24764 0.002523 -0.027550 -0.016712 1.07905 13.40523 4.11277 0.007079 0.006091 0.016640 6.66370 6.64444 0.28577 0.027358 0.030736 -0.026241 5.60918 9.01617 0.65205 -0.023041 0.007827 -0.018232 1.40833 0.88799 -0.08877 -0.050472 0.001641 -0.019937 0.96921 14.45664 0.35623 0.021385 0.013482 -0.018169 7.54320 2.78891 4.04249 -0.019692 0.044019 -0.018740 7.79809 13.35614 3.53352 -0.026561 -0.102347 -0.061883 5.23394 0.16987 7.96647 0.002296 -0.013759 -0.019617 -0.30876 7.79027 8.31560 0.011942 -0.033349 0.022366 0.34983 6.56692 9.11051 0.029532 0.041244 -0.042884 3.43375 8.00792 -0.32597 0.086149 0.010920 0.001010 3.06602 6.48056 -0.36571 0.021809 -0.049275 -0.011437 6.66774 10.64567 4.65173 0.000324 0.010832 -0.001737 6.69226 5.50527 5.27530 0.033054 -0.006339 0.001459 7.58705 10.32023 5.91047 -0.011541 0.002813 0.027505 7.27556 5.40130 6.83883 -0.025268 -0.004560 0.018162 2.53314 15.05432 8.34419 0.037663 0.003098 -0.052579 2.44234 0.74309 9.71595 0.022163 -0.021521 0.012698 1.36625 14.89293 9.32334 0.017202 0.027708 0.006753 2.90630 1.90480 10.76317 0.085489 -0.021739 -0.044304 7.77491 11.39014 9.58760 -0.024992 -0.026677 0.006180 7.93915 4.96732 8.68479 0.012661 0.012871 -0.005606 6.43258 10.53228 9.73572 -0.007799 -0.048123 -0.008755 6.38136 5.22809 8.74328 -0.032501 0.015540 0.036259 0.43868 10.11512 6.09887 -0.032248 -0.009790 -0.011670 0.72640 6.13834 5.87428 0.011776 -0.041870 0.027138 0.22571 11.34854 7.04752 0.010488 -0.005629 0.002036 1.15956 5.01895 6.89564 -0.003513 -0.008219 -0.004536 3.64522 8.25409 3.05791 0.042132 0.012147 0.016542 3.99250 6.83829 2.55263 -0.013595 0.022017 0.026545 7.58012 1.90449 0.81983 0.008456 -0.007553 -0.009544 7.72853 0.58530 0.03437 -0.015412 0.025818 -0.032566 5.13166 -0.76791 9.30997 -0.022603 -0.000138 -0.019742 3.90003 -1.46521 9.98391 0.002501 -0.002969 -0.005831 1.41774 2.57921 4.96004 0.031227 -0.014347 0.011596 1.71632 13.68672 4.83167 0.003830 -0.017497 -0.007360 0.60321 2.10303 3.70721 0.020543 0.019229 0.011079 0.80711 14.30196 3.71882 -0.015661 -0.006457 0.023318 6.18398 7.52930 0.43754 0.003143 0.006201 0.047991 5.45662 9.24325 1.61090 -0.043500 -0.036597 -0.050827 7.60827 6.89666 0.38774 0.008395 -0.032550 -0.001316 6.30139 9.65599 0.38854 -0.041645 -0.029520 -0.009782 0.54401 1.27606 0.19225 0.020881 0.004150 -0.004410 0.04061 14.48039 0.64601 0.014437 0.005848 -0.030296 2.12551 1.35271 0.38779 0.038994 0.000045 0.015725 1.24075 15.44926 0.22081 -0.017506 0.008438 0.001436 7.43359 1.84599 4.32890 -0.005166 -0.032118 0.006957 7.57228 14.26762 3.82889 -0.035888 0.099354 0.010571 7.06051 2.85382 3.17211 0.009417 0.016463 0.030675 7.11897 13.10280 2.84033 0.034499 0.035283 0.059238 6.10636 0.04480 7.53928 -0.022715 -0.015701 0.001455 4.58631 -0.19130 7.31577 -0.024585 0.006521 -0.008596 ----------------------------------------------------------------------------------- total drift: 0.124991 -0.225684 0.024218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2722282888 eV energy without entropy= -680.2722282888 energy(sigma->0) = -680.27222829 d Force = 0.9926681E-02[ 0.278E-02, 0.171E-01] d Energy = 0.1008213E-01-0.155E-03 d Force = 0.1721587E+02[ 0.173E+02, 0.172E+02] d Ewald = 0.1721587E+02 0.183E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010082 1 .order -0.009927 -0.017077 -0.002776 (g-gl).g = 0.243E-01 g.g = 0.365E-01 gl.gl = 0.310E-01 g(Force) = 0.365E-01 g(Stress)= 0.000E+00 ortho = 0.119E-02 gamma = 0.78445 trial = 0.45639 opt step = 0.54498 (harmonic = 0.54498) maximal distance =0.02022277 next E = -680.272342 (d E = -0.01020) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3558420E-03 (-0.1648326E-01) number of electron 559.9999998 magnetization augmentation part 34.7926641 magnetization free energy = -0.670812183048E+03 energy without entropy= -0.670812183048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3835815E-03 (-0.4302191E-03) number of electron 559.9999998 magnetization augmentation part 34.7931354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 0.9888 free energy = -0.670812566630E+03 energy without entropy= -0.670812566630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1552674E-04 (-0.9850420E-05) number of electron 559.9999998 magnetization augmentation part 34.7931354 magnetization free energy = -0.670812551103E+03 energy without entropy= -0.670812551103E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9888 2 -38.9783 3 -38.4930 4 -38.6194 5 -38.3868 6 -38.5695 7 -38.7474 8 -38.5863 9 -42.8463 10 -42.5989 11 -43.2494 12 -43.2778 13 -43.6969 14 -43.4543 15 -43.4297 16 -43.2988 17 -98.3319 18 -98.1468 19 -98.2066 20 -98.4445 21 -98.9547 22 -98.3859 23 -98.0530 24 -97.8762 25 -97.5043 26 -96.8926 27 -96.7662 28 -97.2449 29 -96.6549 30 -96.5063 31 -97.5873 32 -97.1317 33 -78.0465 34 -77.8040 35 -77.8647 36 -77.8822 37 -78.2035 38 -77.5971 39 -77.6479 40 -77.7690 41 -77.5449 42 -78.2452 43 -78.0126 44 -78.3932 45 -78.0079 46 -77.8862 47 -77.6088 48 -77.8394 49 -79.4471 50 -80.3392 51 -78.8815 52 -78.4117 53 -78.6758 54 -79.1794 55 -78.6807 56 -78.1138 57 -78.7153 58 -78.9028 59 -79.5162 60 -77.7650 61 -77.5644 62 -78.6441 63 -77.5795 64 -78.4370 65 -78.1116 66 -78.6227 67 -78.1234 68 -77.4987 69 -77.5782 70 -78.0125 71 -77.4707 72 -78.5330 73 -78.0466 74 -77.5478 75 -77.4368 76 -77.8016 77 -78.8484 78 -78.5960 79 -78.8952 80 -79.0134 81 -78.7832 82 -77.8973 83 -78.5388 84 -78.2941 85 -78.5958 86 -78.6386 87 -42.1915 88 -43.2646 89 -43.9053 90 -44.0021 91 -42.2990 92 -42.2281 93 -42.1725 94 -41.2876 95 -41.9148 96 -41.8310 97 -41.9754 98 -43.3125 99 -41.9609 100 -41.6687 101 -41.7597 102 -41.5573 103 -42.4569 104 -42.5562 105 -41.7492 106 -42.2625 107 -42.6915 108 -43.0137 109 -41.4237 110 -41.9842 111 -41.6961 112 -42.2647 113 -42.0352 114 -42.1775 115 -41.8670 116 -41.8117 117 -41.8252 118 -41.9564 119 -42.7402 120 -42.5254 121 -41.2755 122 -42.6065 123 -41.5621 124 -40.8226 125 -41.7369 126 -42.1369 127 -41.5535 128 -41.6024 129 -42.3393 130 -42.1582 E-fermi : -3.5560 XC(G=0): -4.1684 alpha+bet : -3.3226 Fermi energy: -3.5559698821 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7265 2.00000 2 -31.7056 2.00000 3 -31.4787 2.00000 4 -31.3419 2.00000 5 -31.3239 2.00000 6 -31.2831 2.00000 7 -31.2415 2.00000 8 -31.1266 2.00000 9 -27.3718 2.00000 10 -26.8081 2.00000 11 -26.7326 2.00000 12 -26.6853 2.00000 13 -26.6141 2.00000 14 -26.5729 2.00000 15 -26.3720 2.00000 16 -26.2985 2.00000 17 -24.9853 2.00000 18 -24.1282 2.00000 19 -23.9817 2.00000 20 -23.8258 2.00000 21 -23.7868 2.00000 22 -23.6266 2.00000 23 -23.6081 2.00000 24 -23.5744 2.00000 25 -23.4498 2.00000 26 -23.4010 2.00000 27 -23.3656 2.00000 28 -23.3174 2.00000 29 -23.2716 2.00000 30 -23.2331 2.00000 31 -23.2065 2.00000 32 -23.2017 2.00000 33 -23.1947 2.00000 34 -23.1481 2.00000 35 -23.1359 2.00000 36 -23.0507 2.00000 37 -22.9472 2.00000 38 -22.8758 2.00000 39 -22.7363 2.00000 40 -22.6972 2.00000 41 -22.6566 2.00000 42 -22.6415 2.00000 43 -22.5908 2.00000 44 -22.5383 2.00000 45 -22.5352 2.00000 46 -22.5203 2.00000 47 -22.4982 2.00000 48 -22.4744 2.00000 49 -22.4691 2.00000 50 -22.4611 2.00000 51 -22.4533 2.00000 52 -22.4364 2.00000 53 -22.3492 2.00000 54 -22.3344 2.00000 55 -22.3312 2.00000 56 -22.3115 2.00000 57 -22.2152 2.00000 58 -22.1968 2.00000 59 -22.1140 2.00000 60 -22.0957 2.00000 61 -21.9407 2.00000 62 -21.7977 2.00000 63 -17.2960 2.00000 64 -17.1182 2.00000 65 -16.9337 2.00000 66 -16.8371 2.00000 67 -16.5965 2.00000 68 -16.3779 2.00000 69 -16.2499 2.00000 70 -16.1698 2.00000 71 -15.2882 2.00000 72 -15.2638 2.00000 73 -15.2375 2.00000 74 -15.2029 2.00000 75 -15.1888 2.00000 76 -15.1211 2.00000 77 -15.0558 2.00000 78 -15.0030 2.00000 79 -14.9697 2.00000 80 -14.9212 2.00000 81 -14.8712 2.00000 82 -14.8659 2.00000 83 -14.8490 2.00000 84 -14.8318 2.00000 85 -14.8293 2.00000 86 -14.8030 2.00000 87 -14.7932 2.00000 88 -14.7780 2.00000 89 -14.7514 2.00000 90 -14.7490 2.00000 91 -14.7288 2.00000 92 -14.6758 2.00000 93 -14.6241 2.00000 94 -14.5895 2.00000 95 -13.0214 2.00000 96 -12.7890 2.00000 97 -12.7542 2.00000 98 -12.6490 2.00000 99 -12.6256 2.00000 100 -12.4186 2.00000 101 -12.2463 2.00000 102 -12.1581 2.00000 103 -11.8926 2.00000 104 -11.8510 2.00000 105 -11.8403 2.00000 106 -11.7468 2.00000 107 -11.4988 2.00000 108 -11.4213 2.00000 109 -11.4029 2.00000 110 -11.3760 2.00000 111 -11.3172 2.00000 112 -11.2360 2.00000 113 -11.1461 2.00000 114 -11.0548 2.00000 115 -11.0427 2.00000 116 -10.9951 2.00000 117 -10.9774 2.00000 118 -10.9583 2.00000 119 -10.8913 2.00000 120 -10.8625 2.00000 121 -10.7698 2.00000 122 -10.7572 2.00000 123 -10.7225 2.00000 124 -10.4956 2.00000 125 -10.4641 2.00000 126 -10.4176 2.00000 127 -10.3571 2.00000 128 -10.3329 2.00000 129 -10.2865 2.00000 130 -10.2384 2.00000 131 -10.1758 2.00000 132 -10.0306 2.00000 133 -9.9139 2.00000 134 -9.8709 2.00000 135 -9.8163 2.00000 136 -9.7293 2.00000 137 -9.7103 2.00000 138 -9.6799 2.00000 139 -9.6368 2.00000 140 -9.5319 2.00000 141 -9.5062 2.00000 142 -9.4419 2.00000 143 -9.4297 2.00000 144 -9.3530 2.00000 145 -9.3035 2.00000 146 -9.2765 2.00000 147 -9.1993 2.00000 148 -9.1891 2.00000 149 -9.1617 2.00000 150 -9.1002 2.00000 151 -9.0649 2.00000 152 -9.0557 2.00000 153 -9.0163 2.00000 154 -8.9474 2.00000 155 -8.8878 2.00000 156 -8.8583 2.00000 157 -8.6934 2.00000 158 -8.5495 2.00000 159 -8.4231 2.00000 160 -8.3355 2.00000 161 -8.2250 2.00000 162 -8.1210 2.00000 163 -7.9930 2.00000 164 -7.9611 2.00000 165 -7.8786 2.00000 166 -7.7440 2.00000 167 -7.6431 2.00000 168 -7.4807 2.00000 169 -7.4403 2.00000 170 -7.3628 2.00000 171 -7.3469 2.00000 172 -7.2181 2.00000 173 -7.1568 2.00000 174 -7.1384 2.00000 175 -7.0943 2.00000 176 -7.0215 2.00000 177 -6.9899 2.00000 178 -6.9695 2.00000 179 -6.9132 2.00000 180 -6.8837 2.00000 181 -6.8279 2.00000 182 -6.8047 2.00000 183 -6.7874 2.00000 184 -6.7288 2.00000 185 -6.7213 2.00000 186 -6.6735 2.00000 187 -6.6387 2.00000 188 -6.6072 2.00000 189 -6.5565 2.00000 190 -6.5249 2.00000 191 -6.5167 2.00000 192 -6.5124 2.00000 193 -6.4730 2.00000 194 -6.4480 2.00000 195 -6.4208 2.00000 196 -6.3874 2.00000 197 -6.3787 2.00000 198 -6.3511 2.00000 199 -6.3370 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17828 8.36003 3.79848 -0.003978 -0.017851 0.011223 5.25922 7.90122 6.45413 0.037146 0.005623 0.011011 5.72224 13.12117 5.93559 -0.011234 0.006474 0.006823 5.68679 2.81045 6.51502 -0.005348 0.018188 -0.002580 0.11361 -0.03085 6.15126 0.003419 -0.011153 0.000725 3.79993 0.11706 3.54139 0.011336 0.024969 0.016962 2.79917 4.90627 4.14730 0.022428 0.020827 -0.005828 2.82716 11.10086 4.58812 -0.023357 0.005806 0.014313 9.03745 12.19698 4.70909 -0.005753 -0.016048 0.015559 8.84978 3.99867 5.06222 0.011471 -0.000300 -0.035294 2.02842 13.11629 1.33474 -0.038554 -0.032402 0.023502 1.68821 2.85318 8.49337 -0.010009 0.016376 -0.009563 1.59092 7.60769 1.44538 0.059443 -0.103194 0.055696 2.21301 8.14017 8.07712 -0.005799 -0.008549 0.019369 6.43447 4.98574 1.41999 0.001909 -0.018516 0.014288 5.79628 12.88197 9.50851 0.009485 -0.008224 -0.022877 8.55406 13.36528 7.87669 0.004691 -0.012497 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0.010133 -0.001369 ----------------------------------------------------------------------------------- total drift: 0.111814 -0.235330 -0.014940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2724889251 eV energy without entropy= -680.2724889251 energy(sigma->0) = -680.27248893 d Force = 0.2560048E-03[-0.268E-04, 0.539E-03] d Energy = 0.2606364E-03-0.463E-05 d Force = 0.3349834E+01[ 0.335E+01, 0.335E+01] d Ewald = 0.3349834E+01 0.476E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4464694E-02 (-0.4865813E+00) number of electron 559.9999992 magnetization augmentation part 34.7841475 magnetization free energy = -0.670808101936E+03 energy without entropy= -0.670808101936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1044168E-01 (-0.1197085E-01) number of electron 559.9999992 magnetization augmentation part 34.7889096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9427 0.9427 free energy = -0.670818543617E+03 energy without entropy= -0.670818543617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7023784E-03 (-0.3105249E-03) number of electron 559.9999992 magnetization augmentation part 34.7868449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 1.0139 1.9784 free energy = -0.670817841238E+03 energy without entropy= -0.670817841238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1043241E-03 (-0.2823911E-03) number of electron 559.9999992 magnetization augmentation part 34.7841498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.2256 0.9165 0.9165 free energy = -0.670817736914E+03 energy without entropy= -0.670817736914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1660641E-04 (-0.5258281E-04) number of electron 559.9999992 magnetization augmentation part 34.7841498 magnetization free energy = -0.670817720308E+03 energy without entropy= -0.670817720308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.010496 5.72153 13.12107 5.93473 -0.012810 0.004600 0.010705 5.68751 2.81018 6.51643 -0.002022 0.020301 0.002654 0.11430 -0.03122 6.15151 0.000024 -0.012624 0.002137 3.80091 0.11989 3.54166 0.008015 0.020636 0.017839 2.80214 4.90684 4.14825 0.027006 0.024884 -0.007810 2.82526 11.09896 4.58640 -0.022335 0.001070 0.013608 9.03524 12.19707 4.71062 -0.009589 -0.003345 0.009055 8.85269 3.99930 5.06143 -0.012822 0.001928 -0.023571 2.02522 13.11850 1.33837 -0.029152 -0.019938 0.017947 1.68758 2.85340 8.49409 0.003864 0.015477 0.002195 1.58950 7.60914 1.44601 0.041671 -0.098997 0.059408 2.20983 8.14114 8.07605 0.001986 -0.021639 0.016314 6.43858 4.98317 1.41923 0.000915 0.022511 -0.006120 5.79513 12.88233 9.50638 0.006036 -0.021789 -0.011999 8.55221 13.36484 7.87641 0.006922 0.040134 -0.027679 8.70630 2.52239 8.09148 -0.080508 0.083402 0.092875 4.21841 10.51603 8.24140 -0.058659 0.023903 -0.014042 3.69091 5.33506 8.03205 0.076857 0.017968 0.053390 -0.15539 5.64394 2.10593 -0.085137 -0.066164 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0.002935 0.80512 14.30221 3.72187 -0.030804 0.057165 -0.006334 6.18672 7.52374 0.43356 -0.011838 0.075843 0.070698 5.44605 9.23832 1.60786 -0.055374 -0.016432 0.070935 7.61491 6.89657 0.38728 0.040113 -0.002223 0.013565 6.29014 9.65161 0.38951 0.011295 0.020322 -0.034318 0.54345 1.27980 0.19503 0.075391 -0.027394 -0.031763 0.03922 14.47961 0.63615 0.047855 0.002156 -0.041218 2.12787 1.35446 0.38655 -0.056213 -0.065963 -0.051519 1.23851 15.45208 0.21820 0.002792 0.031008 0.000399 7.43359 1.84650 4.32868 -0.006848 -0.011355 0.001949 7.57007 14.26883 3.82460 -0.013147 0.019910 -0.006371 7.06299 2.85619 3.17266 -0.013575 0.015499 0.003261 7.11725 13.10279 2.83999 -0.028028 0.001805 -0.013673 6.10523 0.03852 7.53719 -0.014340 -0.016436 -0.005161 4.58219 -0.18869 7.31577 0.017700 0.022378 0.026215 ----------------------------------------------------------------------------------- total drift: 0.181798 -0.187720 -0.038817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2793840513 eV energy without entropy= -680.2793840513 energy(sigma->0) = -680.27938405 d Force = 0.7036582E-02[ 0.157E-02, 0.125E-01] d Energy = 0.6895126E-02 0.141E-03 d Force = 0.2302770E+02[ 0.231E+02, 0.230E+02] d Ewald = 0.2302774E+02-0.373E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006895 1 .order -0.007037 -0.012503 -0.001570 (g-gl).g = 0.330E-01 g.g = 0.266E-01 gl.gl = 0.365E-01 g(Force) = 0.266E-01 g(Stress)= 0.000E+00 ortho =-0.303E-03 gamma = 0.90327 trial = 0.47411 opt step = 0.54221 (harmonic = 0.54221) maximal distance =0.02037068 next E = -680.279638 (d E = -0.00715) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3641695E-03 (-0.1007504E-01) number of electron 559.9999991 magnetization augmentation part 34.7841575 magnetization free energy = -0.670817372745E+03 energy without entropy= -0.670817372745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2557211E-03 (-0.2702942E-03) number of electron 559.9999991 magnetization augmentation part 34.7849823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.670817628466E+03 energy without entropy= -0.670817628466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.3933586E-05 (-0.5618760E-05) number of electron 559.9999991 magnetization augmentation part 34.7849823 magnetization free energy = -0.670817624532E+03 energy without entropy= -0.670817624532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9926 2 -38.9863 3 -38.4938 4 -38.6196 5 -38.3901 6 -38.5781 7 -38.7602 8 -38.5916 9 -42.8456 10 -42.6132 11 -43.2454 12 -43.2807 13 -43.7019 14 -43.4575 15 -43.4120 16 -43.2919 17 -98.3374 18 -98.1525 19 -98.2110 20 -98.4411 21 -98.9695 22 -98.3965 23 -98.0592 24 -97.8820 25 -97.5103 26 -96.9055 27 -96.7715 28 -97.2547 29 -96.6607 30 -96.5072 31 -97.5787 32 -97.1315 33 -78.0370 34 -77.7792 35 -77.8799 36 -77.9090 37 -78.2117 38 -77.5574 39 -77.6478 40 -77.7742 41 -77.5644 42 -78.2404 43 -78.0208 44 -78.3923 45 -78.0069 46 -77.9042 47 -77.6058 48 -77.8632 49 -79.4517 50 -80.3332 51 -78.8912 52 -78.4151 53 -78.6814 54 -79.1830 55 -78.6879 56 -78.1173 57 -78.7211 58 -78.9085 59 -79.5108 60 -77.7537 61 -77.5703 62 -78.6337 63 -77.5909 64 -78.4655 65 -78.1058 66 -78.6253 67 -78.1400 68 -77.5126 69 -77.5804 70 -78.0059 71 -77.4675 72 -78.5566 73 -78.0534 74 -77.5709 75 -77.4408 76 -77.8057 77 -78.8521 78 -78.6079 79 -78.9065 80 -79.0022 81 -78.7884 82 -77.8890 83 -78.5359 84 -78.3003 85 -78.5960 86 -78.6402 87 -42.1884 88 -43.2816 89 -43.8887 90 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contributing to vdW energy: 1251855 Edisp (eV): -9.46191 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101940.31372101185.91012************ 665.16056 -85.55298 545.59495 Hartree111070.64061110406.19979************ 389.07476 -66.67160 306.81614 E(xc) -2506.25043 -2506.25909 -2507.27374 0.76852 0.57126 1.72006 Local ************************207125.78146 -1010.89716 175.13672 -797.29727 n-local -668.68749 -677.01072 -681.52691 5.35550 -1.87044 1.13559 augment 155.47520 155.54935 164.94968 -2.73405 -1.01833 -3.03310 Kinetic 10185.94835 10201.56854 10310.67737 -50.06516 -20.78891 -55.41540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.91610 -10.63008 -8.18132 0.29555 0.11836 0.56517 ------------------------------------------------------------------------------------- Total -4.82604 -2.94207 -2.90787 -3.04149 -0.07591 0.08615 in kB -2.18068 -1.32940 -1.31394 -1.37432 -0.03430 0.03893 external pressure = -1.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.564E+02 0.196E+01 0.257E+03 -.567E+02 -.182E+01 -.258E+03 0.263E+00 -.172E+00 0.765E+00 0.368E-02 0.754E-03 0.314E-02 -.694E+02 -.384E+01 -.394E+03 0.695E+02 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1.60748 -0.056389 -0.014568 0.083796 7.61570 6.89654 0.38723 0.043720 0.001333 0.015173 6.28878 9.65107 0.38961 0.017101 0.025913 -0.037615 0.54340 1.28025 0.19535 0.079918 -0.030438 -0.034359 0.03906 14.47952 0.63495 0.050962 0.001440 -0.042344 2.12816 1.35466 0.38641 -0.068496 -0.074703 -0.060351 1.23824 15.45242 0.21789 0.005334 0.033059 0.000291 7.43358 1.84654 4.32866 -0.006763 -0.007099 0.000722 7.56979 14.26905 3.82411 -0.009169 0.005340 -0.009988 7.06329 2.85648 3.17275 -0.016526 0.015260 -0.000808 7.11707 13.10280 2.83999 -0.038102 -0.003564 -0.025160 6.10509 0.03776 7.53695 -0.011779 -0.016732 -0.006586 4.58169 -0.18837 7.31576 0.022248 0.023487 0.029523 ----------------------------------------------------------------------------------- total drift: 0.181747 -0.152919 -0.035055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2795375574 eV energy without entropy= -680.2795375574 energy(sigma->0) = -680.27953756 d Force = 0.1234085E-03[ 0.213E-04, 0.226E-03] d Energy = 0.1535061E-03-0.301E-04 d Force = 0.3313878E+01[ 0.331E+01, 0.331E+01] d Ewald = 0.3313878E+01 0.292E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1082617E-02 (-0.4880801E+00) number of electron 559.9999986 magnetization augmentation part 34.7840442 magnetization free energy = -0.670816545849E+03 energy without entropy= -0.670816545849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1052567E-01 (-0.1196549E-01) number of electron 559.9999986 magnetization augmentation part 34.7846885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 0.9800 free energy = -0.670827071515E+03 energy without entropy= -0.670827071515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6111316E-03 (-0.2939875E-03) number of electron 559.9999986 magnetization augmentation part 34.7844459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 1.0898 1.5610 free energy = -0.670826460383E+03 energy without entropy= -0.670826460383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1085204E-03 (-0.1771662E-03) number of electron 559.9999986 magnetization augmentation part 34.7841215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 1.9892 1.0006 1.0006 free energy = -0.670826351863E+03 energy without entropy= -0.670826351863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7197690E-05 (-0.3180296E-04) number of electron 559.9999986 magnetization augmentation part 34.7841215 magnetization free energy = -0.670826359061E+03 energy without entropy= -0.670826359061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9916 2 -38.9926 3 -38.4930 4 -38.6251 5 -38.3874 6 -38.5803 7 -38.7714 8 -38.5954 9 -42.8408 10 -42.6221 11 -43.2484 12 -43.2736 13 -43.7042 14 -43.4671 15 -43.4080 16 -43.2895 17 -98.3396 18 -98.1481 19 -98.2193 20 -98.4522 21 -98.9716 22 -98.3946 23 -98.0611 24 -97.8809 25 -97.5123 26 -96.9081 27 -96.7741 28 -97.2582 29 -96.6635 30 -96.5123 31 -97.5790 32 -97.1354 33 -78.0427 34 -77.8028 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-.214E+02 -.554E+02 -.221E+02 0.162E+02 0.544E+01 0.274E+01 0.513E+01 -.714E-04 0.535E-03 -.478E-03 ----------------------------------------------------------------------------------------------- 0.463E+02 0.187E+02 -.414E+02 0.391E-12 0.544E-12 -.142E-13 -.462E+02 -.187E+02 0.411E+02 0.236E-01 -.565E-02 0.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18059 8.35789 3.80630 -0.003687 -0.015729 -0.004906 5.26901 7.89739 6.46556 0.025127 0.009186 0.007135 5.72049 13.12107 5.93402 -0.011917 0.003477 0.009541 5.68825 2.81036 6.51802 0.000607 0.015565 -0.002513 0.11504 -0.03191 6.15184 -0.003652 -0.005387 0.007493 3.80216 0.12340 3.54233 0.008941 0.013856 0.014912 2.80593 4.90803 4.14912 0.022857 0.021423 -0.008042 2.82272 11.09691 4.58484 -0.019693 -0.002316 0.017392 9.03261 12.19711 4.71245 -0.006527 0.004305 0.000224 8.85548 4.00002 5.06011 -0.017787 -0.000242 0.008358 2.02115 13.12045 1.34267 -0.016809 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0.004156 7.43340 1.84662 4.32855 -0.002678 0.035913 -0.007543 7.56772 14.27058 3.82063 0.014799 -0.061401 -0.018990 7.06489 2.85871 3.17330 -0.020940 0.012924 0.000526 7.11504 13.10285 2.83941 -0.036210 -0.016728 -0.032492 6.10386 0.03246 7.53519 -0.029449 -0.016290 -0.006194 4.57893 -0.18578 7.31641 -0.017573 -0.005906 -0.020912 ----------------------------------------------------------------------------------- total drift: 0.139499 -0.043853 -0.077994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2886560429 eV energy without entropy= -680.2886560429 energy(sigma->0) = -680.28865604 d Force = 0.9285629E-02[ 0.480E-02, 0.138E-01] d Energy = 0.9118485E-02 0.167E-03 d Force = 0.1662351E+02[ 0.167E+02, 0.166E+02] d Ewald = 0.1662347E+02 0.398E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009118 1 .order -0.009286 -0.013773 -0.004798 (g-gl).g = 0.256E-01 g.g = 0.295E-01 gl.gl = 0.266E-01 g(Force) = 0.295E-01 g(Stress)= 0.000E+00 ortho = 0.312E-03 gamma = 0.96153 trial = 0.46163 opt step = 0.70846 (harmonic = 0.70846) maximal distance =0.02810675 next E = -680.290106 (d E = -0.01057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1887767E-02 (-0.1395441E+00) number of electron 559.9999985 magnetization augmentation part 34.7838867 magnetization free energy = -0.670824464096E+03 energy without entropy= -0.670824464096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3057865E-02 (-0.3435275E-02) number of electron 559.9999985 magnetization augmentation part 34.7840464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 0.9868 free energy = -0.670827521961E+03 energy without entropy= -0.670827521961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1610749E-03 (-0.8198501E-04) number of electron 559.9999985 magnetization augmentation part 34.7840081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 1.0679 1.6264 free energy = -0.670827360886E+03 energy without entropy= -0.670827360886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7586154E-05 (-0.5255007E-04) number of electron 559.9999985 magnetization augmentation part 34.7840081 magnetization free energy = -0.670827353300E+03 energy without entropy= -0.670827353300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251841 Edisp (eV): -9.46250 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101921.43946101155.37118************ 671.96079 -79.49085 548.10251 Hartree111044.28374110376.47863************ 390.57668 -63.09912 306.34099 E(xc) -2506.21474 -2506.25258 -2507.27824 0.77349 0.57078 1.73370 Local ************************207071.76591 -1018.54980 165.55406 -798.01488 n-local -668.60868 -676.88101 -681.51606 5.66319 -1.72377 0.99166 augment 155.36064 155.57480 165.01739 -2.72329 -0.98951 -3.11331 Kinetic 10184.45807 10201.77019 10311.74440 -50.47134 -20.62445 -56.29474 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.92357 -10.65257 -8.19354 0.30220 0.12705 0.56547 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2898537538 eV energy without entropy= -680.2898537538 energy(sigma->0) = -680.28985375 d Force = 0.9200713E-03[-0.726E-03, 0.257E-02] d Energy = 0.1197711E-02-0.278E-03 d Force = 0.8924003E+01[ 0.894E+01, 0.891E+01] d Ewald = 0.8923996E+01 0.631E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1546858E-02 (-0.3234010E+00) number of electron 559.9999980 magnetization augmentation part 34.7875503 magnetization free energy = -0.670828907744E+03 energy without entropy= -0.670828907744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7069967E-02 (-0.8017394E-02) number of electron 559.9999980 magnetization augmentation part 34.7859428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 free energy = -0.670835977711E+03 energy without entropy= -0.670835977711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3743885E-03 (-0.1928497E-03) number of electron 559.9999980 magnetization augmentation part 34.7868528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 1.0801 1.7519 free energy = -0.670835603323E+03 energy without entropy= -0.670835603323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2861747E-04 (-0.1624420E-03) number of electron 559.9999980 magnetization augmentation part 34.7876098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 1.9791 0.9897 0.9897 free energy = -0.670835574705E+03 energy without entropy= -0.670835574705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2524481E-05 (-0.3342020E-04) number of electron 559.9999980 magnetization augmentation part 34.7876098 magnetization free energy = -0.670835572181E+03 energy without entropy= -0.670835572181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9954 2 -38.9998 3 -38.4944 4 -38.6309 5 -38.3870 6 -38.5821 7 -38.7802 8 -38.6023 9 -42.8414 10 -42.6305 11 -43.2531 12 -43.2683 13 -43.7136 14 -43.4737 15 -43.4026 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0.38877 -0.033828 -0.030120 -0.027759 0.54618 1.28603 0.19872 -0.054921 0.050601 0.018393 0.03853 14.47822 0.61440 -0.029814 -0.004683 -0.022270 2.12952 1.35393 0.38131 0.062695 0.030113 0.040838 1.23454 15.45930 0.21325 0.025808 -0.006863 0.005640 7.43316 1.84757 4.32823 -0.002897 0.034217 -0.000566 7.56533 14.27129 3.81566 0.010546 -0.003265 0.013655 7.06671 2.86188 3.17405 -0.012569 0.008598 0.026842 7.11183 13.10259 2.83813 0.023216 -0.004067 0.020775 6.10167 0.02515 7.53276 -0.030471 -0.015146 -0.014258 4.57469 -0.18260 7.31661 -0.028955 -0.018504 -0.041126 ----------------------------------------------------------------------------------- total drift: 0.027431 -0.082765 -0.135777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2976539068 eV energy without entropy= -680.2976539068 energy(sigma->0) = -680.29765391 d Force = 0.7495042E-02[ 0.537E-02, 0.962E-02] d Energy = 0.7800153E-02-0.305E-03 d Force = 0.1109290E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1109289E+02 0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007800 1 .order -0.007495 -0.009616 -0.005374 (g-gl).g = 0.378E-01 g.g = 0.369E-01 gl.gl = 0.295E-01 g(Force) = 0.369E-01 g(Stress)= 0.000E+00 ortho =-0.294E-02 gamma = 1.28058 trial = 0.29006 opt step = 0.65759 (harmonic = 0.65759) maximal distance =0.03631218 next E = -680.300754 (d E = -0.01090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7401047E-02 (-0.5178979E+00) number of electron 559.9999974 magnetization augmentation part 34.7915639 magnetization free energy = -0.670828173658E+03 energy without entropy= -0.670828173658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1135338E-01 (-0.1277655E-01) number of electron 559.9999974 magnetization augmentation part 34.7895985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 free energy = -0.670839527040E+03 energy without entropy= -0.670839527040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5816600E-03 (-0.2992875E-03) number of electron 559.9999974 magnetization augmentation part 34.7906244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 1.0793 1.7728 free energy = -0.670838945380E+03 energy without entropy= -0.670838945380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6938566E-04 (-0.2445107E-03) number of electron 559.9999974 magnetization augmentation part 34.7915533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.0002 0.9898 0.9898 free energy = -0.670838875994E+03 energy without entropy= -0.670838875994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6767521E-05 (-0.5087154E-04) number of electron 559.9999974 magnetization augmentation part 34.7915533 magnetization free energy = -0.670838869226E+03 energy without entropy= -0.670838869226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0027 2 -39.0022 3 -38.4975 4 -38.6314 5 -38.3903 6 -38.5831 7 -38.7807 8 -38.6082 9 -42.8480 10 -42.6336 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7.63709 6.89631 0.38794 -0.130247 -0.035604 0.004994 6.26011 9.64121 0.38797 -0.070700 -0.064620 -0.015693 0.54676 1.28910 0.20040 -0.056576 0.055280 0.018743 0.03760 14.47764 0.60530 0.009489 -0.008478 -0.035152 2.13041 1.35363 0.37925 0.109202 0.065341 0.074286 1.23309 15.46224 0.21131 0.039221 -0.008826 0.004200 7.43297 1.84871 4.32791 -0.006472 0.002868 0.011945 7.56370 14.27116 3.81171 -0.011868 0.115616 0.059302 7.06793 2.86438 3.17464 -0.000602 0.002949 0.057407 7.10914 13.10223 2.83690 0.095330 0.019632 0.090760 6.09972 0.01948 7.53086 -0.020862 -0.014492 -0.025091 4.57118 -0.18033 7.31642 -0.015825 -0.015354 -0.033055 ----------------------------------------------------------------------------------- total drift: 0.043019 -0.050676 -0.060445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3004143669 eV energy without entropy= -680.3004143669 energy(sigma->0) = -680.30041437 d Force = 0.2886595E-02[-0.104E-02, 0.681E-02] d Energy = 0.2760460E-02 0.126E-03 d Force = 0.1414830E+02[ 0.142E+02, 0.141E+02] d Ewald = 0.1414830E+02 0.545E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2811238E-03 (-0.3668025E+00) number of electron 559.9999973 magnetization augmentation part 34.7931219 magnetization free energy = -0.670838594870E+03 energy without entropy= -0.670838594870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7852213E-02 (-0.8661768E-02) number of electron 559.9999973 magnetization augmentation part 34.7923161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.670846447083E+03 energy without entropy= -0.670846447083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4215474E-03 (-0.2016178E-03) number of electron 559.9999973 magnetization augmentation part 34.7928887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 1.0042 1.8283 free energy = -0.670846025536E+03 energy without entropy= -0.670846025536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4486168E-04 (-0.1561646E-03) number of electron 559.9999973 magnetization augmentation part 34.7932167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 2.0514 0.9384 0.9384 free energy = -0.670845980674E+03 energy without entropy= -0.670845980674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1321925E-04 (-0.2892086E-04) number of electron 559.9999973 magnetization augmentation part 34.7932167 magnetization free energy = -0.670845993893E+03 energy without entropy= -0.670845993893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0102 2 -39.0099 3 -38.4988 4 -38.6385 5 -38.3975 6 -38.5899 7 -38.7909 8 -38.6134 9 -42.8516 10 -42.6469 11 -43.2606 12 -43.2720 13 -43.7316 14 -43.4681 15 -43.3954 16 -43.3103 17 -98.3602 18 -98.1334 19 -98.2240 20 -98.4714 21 -98.9850 22 -98.3811 23 -98.0589 24 -97.8638 25 -97.5238 26 -96.9372 27 -96.7882 28 -97.2731 29 -96.6636 30 -96.5253 31 -97.5825 32 -97.1438 33 -78.0603 34 -77.8214 35 -77.8994 36 -77.8899 37 -78.2349 38 -77.5551 39 -77.6675 40 -77.7681 41 -77.5739 42 -78.2666 43 -78.0231 44 -78.4090 45 -78.0384 46 -77.8749 47 -77.6184 48 -77.8773 49 -79.4889 50 -80.2948 51 -78.9178 52 -78.4422 53 -78.6968 54 -79.1840 55 -78.7050 56 -78.1342 57 -78.7469 58 -78.8974 59 -79.5456 60 -77.7702 61 -77.5586 62 -78.6606 63 -77.5645 64 -78.4765 65 -78.1053 66 -78.6700 67 -78.1264 68 -77.5025 69 -77.5654 70 -78.0100 71 -77.4550 72 -78.5695 73 -78.0564 74 -77.5617 75 -77.4254 76 -77.8220 77 -78.8564 78 -78.6170 79 -78.9377 80 -78.9722 81 -78.8222 82 -77.8926 83 -78.5303 84 -78.3437 85 -78.5908 86 -78.6342 87 -42.2806 88 -43.3112 89 -43.8353 90 -43.9530 91 -42.3422 92 -42.2524 93 -42.2070 94 -41.3305 95 -41.8945 96 -41.8387 97 -41.9926 98 -43.3009 99 -41.9813 100 -41.7080 101 -41.7987 102 -41.5570 103 -42.4859 104 -42.5348 105 -41.7909 106 -42.2719 107 -42.6902 108 -43.0844 109 -41.4477 110 -42.0045 111 -41.7342 112 -42.2663 113 -42.0486 114 -42.2287 115 -41.8777 116 -41.8269 117 -41.7852 118 -41.9813 119 -42.6678 120 -42.5611 121 -41.2875 122 -42.6035 123 -41.5612 124 -40.8050 125 -41.7640 126 -42.1242 127 -41.6113 128 -41.5887 129 -42.3393 130 -42.1531 E-fermi : -3.5676 XC(G=0): -4.1742 alpha+bet : -3.3226 Fermi energy: -3.5675863059 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7478 2.00000 2 -31.7358 2.00000 3 -31.5214 2.00000 4 -31.3604 2.00000 5 -31.3499 2.00000 6 -31.3030 2.00000 7 -31.2483 2.00000 8 -31.1376 2.00000 9 -27.4403 2.00000 10 -26.8150 2.00000 11 -26.7313 2.00000 12 -26.7148 2.00000 13 -26.6216 2.00000 14 -26.5690 2.00000 15 -26.3894 2.00000 16 -26.2919 2.00000 17 -24.9384 2.00000 18 -24.1764 2.00000 19 -24.0518 2.00000 20 -23.8301 2.00000 21 -23.7474 2.00000 22 -23.6364 2.00000 23 -23.6089 2.00000 24 -23.6019 2.00000 25 -23.4815 2.00000 26 -23.4585 2.00000 27 -23.4004 2.00000 28 -23.3459 2.00000 29 -23.2907 2.00000 30 -23.2532 2.00000 31 -23.2136 2.00000 32 -23.2052 2.00000 33 -23.1860 2.00000 34 -23.1673 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283 1.4524 0.00000 284 1.5933 0.00000 285 1.7016 0.00000 286 1.9454 0.00000 287 2.0469 0.00000 288 2.3016 0.00000 289 2.4934 0.00000 290 2.6534 0.00000 291 2.6673 0.00000 292 2.7837 0.00000 293 2.8231 0.00000 294 2.8938 0.00000 295 2.9406 0.00000 296 3.0145 0.00000 297 3.0855 0.00000 298 3.1288 0.00000 299 3.1552 0.00000 300 3.2256 0.00000 301 3.2365 0.00000 302 3.2705 0.00000 303 3.3128 0.00000 304 3.3439 0.00000 305 3.3591 0.00000 306 3.4087 0.00000 307 3.4645 0.00000 308 3.4935 0.00000 309 3.5212 0.00000 310 3.5818 0.00000 311 3.6185 0.00000 312 3.6511 0.00000 313 3.6749 0.00000 314 3.6890 0.00000 315 3.7160 0.00000 316 3.7595 0.00000 317 3.7791 0.00000 318 3.8195 0.00000 319 3.8479 0.00000 320 3.8935 0.00000 321 3.9235 0.00000 322 3.9552 0.00000 323 4.0077 0.00000 324 4.0699 0.00000 325 4.0859 0.00000 326 4.1117 0.00000 327 4.1413 0.00000 328 4.1718 0.00000 329 4.1849 0.00000 330 4.2363 0.00000 331 4.2535 0.00000 332 4.2812 0.00000 333 4.3007 0.00000 334 4.3292 0.00000 335 4.3480 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8.84855 -0.003140 -0.016401 0.010821 2.68895 7.37477 -0.24715 -0.033807 0.009262 0.015079 7.39698 11.00522 5.21914 -0.006908 0.005393 0.029894 7.34739 5.08415 5.87501 -0.000589 0.018169 -0.022311 2.29425 15.22613 9.30138 -0.037336 -0.013082 0.019625 2.57449 1.73421 9.86715 -0.038388 -0.015544 0.048974 6.92325 11.33176 10.09379 0.052707 0.010913 -0.017978 7.22957 5.60570 8.41709 0.048209 0.036219 0.008518 0.53731 11.08900 6.13260 0.006088 0.019185 -0.004799 0.68985 5.17219 6.05899 0.011855 0.031130 -0.010288 3.23097 7.47120 2.61289 -0.005477 0.007215 0.035103 4.42401 4.43003 1.28401 -0.017192 -0.000607 -0.015465 3.52196 11.87217 1.93035 -0.046242 -0.000333 -0.024335 8.50664 4.74253 1.40512 -0.048810 -0.012897 -0.067657 8.56337 9.98307 1.42614 -0.072927 -0.049751 -0.060949 1.26886 5.42001 1.74736 0.102699 0.001709 0.022722 0.58908 11.78551 1.24964 0.000375 0.069920 -0.000824 9.20023 7.07858 1.67735 -0.018017 0.097703 -0.032940 1.35501 9.53049 1.71411 -0.045055 -0.067660 0.037463 4.07616 1.97631 1.01369 -0.007104 0.000843 -0.052683 3.74124 14.20054 1.59060 -0.030739 0.045725 -0.012431 6.24326 2.97797 1.71020 0.043013 -0.036186 -0.020981 5.81153 12.81590 1.70411 0.037469 0.019322 -0.006963 9.23188 5.54164 3.57753 0.024190 0.030202 0.056464 0.14252 10.74734 3.40965 0.029766 -0.001675 0.061827 4.33060 2.91509 3.24254 -0.018275 0.041460 0.004226 4.48638 13.25079 3.70498 -0.019105 0.015495 0.052327 8.24221 1.39513 0.29483 0.005146 0.005467 0.001185 4.88242 -1.48230 9.99086 -0.028508 -0.034859 0.038762 0.81713 2.91080 4.24511 -0.029975 -0.021579 -0.015890 1.07350 13.40404 4.11197 0.001715 0.047993 0.017058 6.69798 6.63620 0.26982 0.012740 0.089607 0.038658 5.57212 8.98302 0.64722 -0.031293 0.047278 0.013983 1.40396 0.90221 -0.09329 -0.008887 -0.043266 -0.022938 0.97608 14.46695 0.34169 -0.035347 -0.008582 0.008327 7.53484 2.79788 4.05426 0.017288 0.027442 -0.046714 7.78858 13.35606 3.52959 -0.057131 -0.078410 -0.066465 5.23181 0.16616 7.96004 -0.037104 0.012127 -0.003044 -0.31534 7.76089 8.32227 -0.036306 0.030480 -0.019325 0.36733 6.53980 9.08377 0.046080 -0.051862 0.007265 3.43837 8.00233 -0.30336 0.075118 -0.019409 0.007213 3.06017 6.47490 -0.31657 0.054816 -0.042982 -0.049515 6.66579 10.64338 4.65161 -0.010835 -0.002431 0.000881 6.69463 5.50229 5.27064 0.052320 -0.008387 0.017392 7.57344 10.31939 5.92165 -0.009133 0.015632 -0.003887 7.27238 5.40166 6.83864 -0.012996 -0.007444 0.009420 2.53456 15.04637 8.34818 -0.025604 0.006232 0.015445 2.44480 0.73541 9.71929 0.020354 -0.010113 -0.008015 1.36257 14.89110 9.33453 0.075396 0.034053 -0.027963 3.01224 1.89632 10.71465 0.083151 -0.006381 -0.078831 7.77599 11.38817 9.58120 -0.017815 0.012925 0.020590 7.93950 4.97998 8.70250 -0.036459 -0.004936 -0.022893 6.44214 10.52872 9.73594 -0.057070 -0.039718 0.006559 6.37722 5.23943 8.76223 -0.009841 -0.011960 0.026139 0.40811 10.11798 6.09601 -0.026472 -0.027462 -0.003272 0.77726 6.13376 5.86773 -0.006534 -0.061198 0.047601 0.22836 11.34827 7.05002 0.004457 0.008003 0.000513 1.17539 5.01860 6.90924 -0.012407 -0.017569 -0.011895 3.66996 8.25446 3.03967 -0.001812 0.080903 0.058390 3.98474 6.84230 2.52901 0.037009 -0.081457 0.003685 7.59361 1.91500 0.81818 0.006659 0.019153 0.004290 7.73459 0.62648 -0.01212 -0.002323 0.005394 -0.046290 5.11776 -0.76804 9.30928 0.027980 0.021016 -0.063219 3.89059 -1.46543 9.98068 -0.014277 -0.031657 0.012486 1.42873 2.57341 4.95540 0.017419 0.006014 0.022691 1.71622 13.67492 4.82980 -0.004237 0.007830 -0.020135 0.60623 2.10042 3.70654 0.035991 0.028766 0.013673 0.79574 14.30717 3.73326 0.019002 -0.039228 0.018982 6.19878 7.51094 0.43069 0.083518 -0.087968 0.022799 5.40304 9.21631 1.60259 0.005192 -0.058133 -0.070569 7.64091 6.89584 0.38835 -0.088744 -0.020638 0.007519 6.25197 9.63787 0.38710 -0.054102 -0.040396 -0.018275 0.54650 1.29235 0.20203 -0.012915 0.026825 -0.002186 0.03695 14.47704 0.59732 0.022323 -0.008859 -0.039428 2.13257 1.35423 0.37851 0.023896 0.009586 0.014593 1.23241 15.46455 0.20975 0.043595 -0.002764 0.002656 7.43272 1.84969 4.32779 -0.007713 -0.007905 0.015562 7.56220 14.27255 3.80922 -0.002705 0.079286 0.052836 7.06893 2.86648 3.17587 -0.012293 0.003165 0.034575 7.10815 13.10219 2.83706 0.055365 0.005166 0.050184 6.09784 0.01461 7.52897 -0.019159 -0.009597 -0.022999 4.56807 -0.17865 7.31583 0.010481 -0.002290 -0.002359 ----------------------------------------------------------------------------------- total drift: 0.031063 -0.126530 -0.150339 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3077254781 eV energy without entropy= -680.3077254781 energy(sigma->0) = -680.30772548 d Force = 0.7422638E-02[ 0.471E-02, 0.101E-01] d Energy = 0.7311111E-02 0.112E-03 d Force = 0.1618146E+02[ 0.162E+02, 0.161E+02] d Ewald = 0.1618147E+02-0.766E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007311 1 .order -0.007423 -0.010135 -0.004711 (g-gl).g = 0.416E-01 g.g = 0.408E-01 gl.gl = 0.369E-01 g(Force) = 0.408E-01 g(Stress)= 0.000E+00 ortho =-0.282E-02 gamma = 1.12567 trial = 0.26969 opt step = 0.50389 (harmonic = 0.50389) maximal distance =0.03337239 next E = -680.309882 (d E = -0.00947) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3731664E-02 (-0.2767929E+00) number of electron 559.9999973 magnetization augmentation part 34.7945497 magnetization free energy = -0.670842249010E+03 energy without entropy= -0.670842249010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5936787E-02 (-0.6557545E-02) number of electron 559.9999973 magnetization augmentation part 34.7938176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 0.9637 free energy = -0.670848185798E+03 energy without entropy= -0.670848185798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3261518E-03 (-0.1531444E-03) number of electron 559.9999973 magnetization augmentation part 34.7943697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 1.0027 1.8377 free energy = -0.670847859646E+03 energy without entropy= -0.670847859646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3223334E-04 (-0.1215506E-03) number of electron 559.9999973 magnetization augmentation part 34.7946662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 2.0591 0.9377 0.9377 free energy = -0.670847827412E+03 energy without entropy= -0.670847827412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1333132E-04 (-0.2268639E-04) number of electron 559.9999973 magnetization augmentation part 34.7946662 magnetization free energy = -0.670847840744E+03 energy without entropy= -0.670847840744E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0175 2 -39.0177 3 -38.4998 4 -38.6469 5 -38.4054 6 -38.5974 7 -38.8028 8 -38.6178 9 -42.8543 10 -42.6613 11 -43.2632 12 -43.2781 13 -43.7381 14 -43.4654 15 -43.3952 16 -43.3154 17 -98.3657 18 -98.1356 19 -98.2232 20 -98.4730 21 -98.9935 22 -98.3792 23 -98.0611 24 -97.8579 25 -97.5294 26 -96.9488 27 -96.7942 28 -97.2831 29 -96.6694 30 -96.5272 31 -97.5872 32 -97.1445 33 -78.0570 34 -77.8059 35 -77.9071 36 -77.8852 37 -78.2385 38 -77.5366 39 -77.6795 40 -77.7841 41 -77.5866 42 -78.2637 43 -78.0179 44 -78.4167 45 -78.0391 46 -77.8933 47 -77.6163 48 -77.8954 49 -79.4860 50 -80.2854 51 -78.9239 52 -78.4559 53 -78.7143 54 -79.1893 55 -78.7108 56 -78.1335 57 -78.7523 58 -78.8996 59 -79.5488 60 -77.7656 61 -77.5553 62 -78.6654 63 -77.5629 64 -78.4800 65 -78.1013 66 -78.6848 67 -78.1273 68 -77.5014 69 -77.5720 70 -78.0086 71 -77.4380 72 -78.5809 73 -78.0560 74 -77.5776 75 -77.4199 76 -77.8240 77 -78.8557 78 -78.6227 79 -78.9467 80 -78.9817 81 -78.8251 82 -77.8879 83 -78.5244 84 -78.3591 85 -78.5892 86 -78.6403 87 -42.2614 88 -43.3103 89 -43.8327 90 -43.9509 91 -42.3515 92 -42.2702 93 -42.2163 94 -41.3464 95 -41.9351 96 -41.8439 97 -42.0306 98 -43.2972 99 -41.9828 100 -41.7050 101 -41.8121 102 -41.5601 103 -42.4887 104 -42.5252 105 -41.7970 106 -42.2708 107 -42.6798 108 -43.0949 109 -41.4482 110 -42.0066 111 -41.7231 112 -42.2703 113 -42.0567 114 -42.2220 115 -41.8788 116 -41.8474 117 -41.8058 118 -41.9971 119 -42.6831 120 -42.5713 121 -41.2696 122 -42.5960 123 -41.5305 124 -40.7980 125 -41.7797 126 -42.1154 127 -41.6314 128 -41.5972 129 -42.3426 130 -42.1476 E-fermi : -3.5709 XC(G=0): -4.1762 alpha+bet : -3.3226 Fermi energy: -3.5709082625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7551 2.00000 2 -31.7434 2.00000 3 -31.5331 2.00000 4 -31.3688 2.00000 5 -31.3540 2.00000 6 -31.3105 2.00000 7 -31.2493 2.00000 8 -31.1455 2.00000 9 -27.4506 2.00000 10 -26.8188 2.00000 11 -26.7324 2.00000 12 -26.7231 2.00000 13 -26.6257 2.00000 14 -26.5768 2.00000 15 -26.3928 2.00000 16 -26.2942 2.00000 17 -24.9355 2.00000 18 -24.1780 2.00000 19 -24.0436 2.00000 20 -23.8372 2.00000 21 -23.7603 2.00000 22 -23.6351 2.00000 23 -23.6154 2.00000 24 -23.5999 2.00000 25 -23.4884 2.00000 26 -23.4646 2.00000 27 -23.4059 2.00000 28 -23.3517 2.00000 29 -23.2975 2.00000 30 -23.2638 2.00000 31 -23.2246 2.00000 32 -23.2214 2.00000 33 -23.1781 2.00000 34 -23.1779 2.00000 35 -23.1443 2.00000 36 -23.0609 2.00000 37 -22.9974 2.00000 38 -22.9373 2.00000 39 -22.7445 2.00000 40 -22.7176 2.00000 41 -22.6439 2.00000 42 -22.6309 2.00000 43 -22.6037 2.00000 44 -22.5617 2.00000 45 -22.5555 2.00000 46 -22.5265 2.00000 47 -22.5127 2.00000 48 -22.4950 2.00000 49 -22.4859 2.00000 50 -22.4828 2.00000 51 -22.4755 2.00000 52 -22.4592 2.00000 53 -22.3539 2.00000 54 -22.3431 2.00000 55 -22.3143 2.00000 56 -22.3031 2.00000 57 -22.2464 2.00000 58 -22.2260 2.00000 59 -22.1426 2.00000 60 -22.0765 2.00000 61 -21.9386 2.00000 62 -21.8060 2.00000 63 -17.2952 2.00000 64 -17.1420 2.00000 65 -16.9747 2.00000 66 -16.8452 2.00000 67 -16.6602 2.00000 68 -16.4049 2.00000 69 -16.2637 2.00000 70 -16.1875 2.00000 71 -15.3226 2.00000 72 -15.2947 2.00000 73 -15.2645 2.00000 74 -15.2352 2.00000 75 -15.2251 2.00000 76 -15.1546 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-10.4918 2.00000 126 -10.4418 2.00000 127 -10.3619 2.00000 128 -10.3481 2.00000 129 -10.2966 2.00000 130 -10.2643 2.00000 131 -10.2119 2.00000 132 -10.0602 2.00000 133 -9.9327 2.00000 134 -9.8935 2.00000 135 -9.8282 2.00000 136 -9.7440 2.00000 137 -9.6905 2.00000 138 -9.6808 2.00000 139 -9.6452 2.00000 140 -9.5275 2.00000 141 -9.5141 2.00000 142 -9.4510 2.00000 143 -9.4508 2.00000 144 -9.3355 2.00000 145 -9.3190 2.00000 146 -9.2914 2.00000 147 -9.2214 2.00000 148 -9.1982 2.00000 149 -9.1633 2.00000 150 -9.1040 2.00000 151 -9.0901 2.00000 152 -9.0736 2.00000 153 -9.0007 2.00000 154 -8.9219 2.00000 155 -8.9017 2.00000 156 -8.8728 2.00000 157 -8.7235 2.00000 158 -8.5451 2.00000 159 -8.4466 2.00000 160 -8.3636 2.00000 161 -8.2615 2.00000 162 -8.1461 2.00000 163 -8.0345 2.00000 164 -7.9869 2.00000 165 -7.9237 2.00000 166 -7.7888 2.00000 167 -7.6588 2.00000 168 -7.5227 2.00000 169 -7.4560 2.00000 170 -7.3633 2.00000 171 -7.3517 2.00000 172 -7.2460 2.00000 173 -7.1857 2.00000 174 -7.1700 2.00000 175 -7.1050 2.00000 176 -7.0365 2.00000 177 -7.0176 2.00000 178 -7.0024 2.00000 179 -6.9359 2.00000 180 -6.9055 2.00000 181 -6.8462 2.00000 182 -6.8436 2.00000 183 -6.7819 2.00000 184 -6.7458 2.00000 185 -6.7343 2.00000 186 -6.6884 2.00000 187 -6.6535 2.00000 188 -6.6291 2.00000 189 -6.5792 2.00000 190 -6.5412 2.00000 191 -6.5309 2.00000 192 -6.5282 2.00000 193 -6.4865 2.00000 194 -6.4679 2.00000 195 -6.4366 2.00000 196 -6.4026 2.00000 197 -6.3945 2.00000 198 -6.3650 2.00000 199 -6.3534 2.00000 200 -6.3168 2.00000 201 -6.2911 2.00000 202 -6.2443 2.00000 203 -6.2107 2.00000 204 -6.1785 2.00000 205 -6.1672 2.00000 206 -6.1464 2.00000 207 -6.1398 2.00000 208 -6.1051 2.00000 209 -6.0514 2.00000 210 -5.9923 2.00000 211 -5.9715 2.00000 212 -5.9693 2.00000 213 -5.9596 2.00000 214 -5.9220 2.00000 215 -5.8988 2.00000 216 -5.8612 2.00000 217 -5.8347 2.00000 218 -5.8172 2.00000 219 -5.7406 2.00000 220 -5.7189 2.00000 221 -5.6964 2.00000 222 -5.6714 2.00000 223 -5.6567 2.00000 224 -5.6183 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0.494E+01 0.197E+01 0.516E+01 0.480E-03 0.257E-03 0.146E-02 -.634E+02 0.801E+01 -.502E+02 0.708E+02 -.921E+01 0.467E+02 -.735E+01 0.119E+01 0.348E+01 -.453E-03 -.126E-04 -.324E-03 0.504E+02 0.182E+02 -.217E+02 -.559E+02 -.209E+02 0.167E+02 0.548E+01 0.263E+01 0.506E+01 -.604E-03 0.405E-03 -.676E-04 ----------------------------------------------------------------------------------------------- 0.442E+02 0.192E+02 -.406E+02 0.433E-12 -.163E-12 -.583E-12 -.441E+02 -.192E+02 0.403E+02 0.201E-01 -.323E-01 0.163E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18435 8.35194 3.81968 0.004815 -0.004540 -0.028903 5.28946 7.89192 6.48620 -0.019004 0.002402 -0.017585 5.71533 13.12145 5.93232 -0.027312 -0.002287 -0.005020 5.69083 2.81242 6.52322 0.002128 0.011794 0.010426 0.11701 -0.03439 6.15379 -0.011117 0.001560 -0.000192 3.80722 0.13658 3.54588 0.001985 0.003371 0.007675 2.82112 4.91390 4.15150 0.016237 0.008874 -0.002293 2.81251 11.08969 4.58106 0.002604 -0.005209 0.006273 9.02302 12.19804 4.71801 -0.006774 0.017482 -0.033188 8.86332 4.00223 5.05818 -0.001734 -0.001379 0.073271 2.00678 13.12750 1.35834 0.021770 0.030231 -0.009217 1.68521 2.85384 8.49979 -0.010557 -0.003384 0.038464 1.58645 7.60231 1.45973 -0.001852 0.062942 -0.004427 2.19610 8.14242 8.07208 0.031336 0.039681 -0.013314 6.45865 4.97940 1.41153 -0.021250 0.040098 -0.055620 5.79035 12.87980 9.49678 -0.023545 0.004031 0.036061 8.54422 13.36483 7.87251 -0.017982 0.016062 -0.022017 8.70828 2.51855 8.09443 -0.211231 0.241969 0.139321 4.21457 10.51221 8.24062 -0.147323 0.008209 -0.035655 3.69019 5.34285 8.05012 0.123359 -0.012501 0.102719 -0.15781 5.63827 2.11474 0.025358 -0.193019 0.006505 0.22281 10.50943 1.92554 0.008040 -0.005115 -0.084531 4.68891 3.02923 1.80997 0.012103 -0.008116 -0.075897 4.46262 13.02693 2.24196 0.064037 -0.082348 0.013585 1.99630 8.04379 5.68894 -0.004511 -0.001952 0.018360 8.20568 8.60506 6.87706 0.010756 0.027576 0.028147 2.93875 14.49911 6.34967 -0.004313 -0.016374 -0.013025 2.67017 2.04253 6.44513 0.012642 -0.004395 -0.016192 6.67702 -0.01149 5.02273 0.007598 0.004325 0.000479 0.63797 0.08372 3.10215 -0.002555 -0.003652 0.005640 5.89099 6.13112 3.46190 -0.027149 0.011261 0.040799 5.24477 9.50140 3.68402 0.018405 0.020826 -0.003744 4.23797 11.87903 8.87074 0.029104 -0.018942 0.010137 4.66282 4.63749 8.89232 -0.126696 0.072860 -0.077480 8.92089 11.99686 8.32855 -0.012681 -0.017799 -0.004061 9.37364 3.79104 8.61347 -0.017714 -0.008205 -0.051869 7.09136 13.61714 8.24386 -0.001817 -0.006035 0.020002 7.39040 2.29843 8.66504 0.078316 -0.009400 0.003467 9.37489 14.41171 8.45833 -0.008651 0.016894 0.007335 0.11257 1.46067 8.42027 0.144212 -0.147157 0.031836 5.24982 9.64552 8.84438 0.064018 -0.039158 0.020891 3.55058 6.78766 8.46914 0.058511 -0.060841 -0.030358 2.85348 9.91806 8.50297 0.032058 0.006491 -0.027205 2.30996 4.73263 8.25221 -0.010841 -0.003319 0.002839 8.60198 13.43232 6.37139 0.015034 -0.010397 0.017711 8.62303 2.61730 6.59678 0.016036 0.025761 -0.179486 4.42455 10.64718 6.78135 0.003725 -0.007585 -0.036342 4.06752 5.30105 6.61918 0.009425 -0.009650 0.011655 0.49391 7.47289 8.84866 -0.071901 0.021013 -0.025265 2.68970 7.37466 -0.24639 -0.083024 0.002452 0.031588 7.39622 11.00432 5.21987 0.000801 0.021068 0.026363 7.34897 5.08610 5.87467 0.015790 0.002137 -0.016027 2.29378 15.22486 9.30115 0.010466 0.031710 0.109100 2.57333 1.73333 9.86765 -0.032936 -0.037347 0.072252 6.92336 11.33142 10.09290 0.064967 0.026064 -0.013085 7.22869 5.60664 8.41891 0.092867 0.042039 -0.010876 0.53676 11.08900 6.13256 0.000128 0.010706 -0.001636 0.69205 5.17161 6.06046 0.022846 0.063117 -0.007280 3.23147 7.47244 2.61175 0.004322 0.028040 0.044848 4.42583 4.43219 1.28064 -0.018483 -0.036435 0.004964 3.52146 11.87356 1.92907 -0.063503 -0.001944 -0.025020 8.50861 4.73696 1.40753 -0.027914 0.034797 -0.037529 8.56380 9.98183 1.42663 -0.090137 -0.062846 -0.083198 1.26890 5.42122 1.74991 0.113525 -0.002260 0.016866 0.58752 11.78623 1.25070 0.004757 0.052490 0.004630 9.19937 7.07601 1.67659 -0.044149 0.126545 -0.037533 1.35618 9.53183 1.71713 -0.049633 -0.078182 0.043751 4.07686 1.97797 1.01089 -0.007871 0.004743 -0.059715 3.74051 14.20206 1.59300 -0.059968 0.080055 -0.024495 6.24375 2.97859 1.70779 0.040557 -0.037269 -0.005855 5.81031 12.81730 1.70409 0.015475 0.025941 -0.012754 9.23197 5.54277 3.57904 0.016154 0.027392 0.070620 0.13882 10.74811 3.40948 0.049015 -0.007127 0.094475 4.32987 2.91653 3.23875 -0.022124 0.029553 0.060826 4.48609 13.24983 3.70476 -0.026411 0.023879 0.092239 8.24424 1.39757 0.29367 -0.006564 0.004304 0.012336 4.88049 -1.48246 9.99093 -0.002033 -0.007508 0.017099 0.81850 2.91041 4.24525 -0.041102 -0.023653 -0.029050 1.07210 13.40427 4.11140 0.049853 0.032793 0.074065 6.70251 6.63552 0.26775 -0.019269 0.058835 0.031594 5.56648 8.97952 0.64642 -0.053186 0.010303 -0.010910 1.40316 0.90286 -0.09469 0.023550 0.032315 0.044514 0.97703 14.46840 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6.37718 5.24122 8.76492 -0.040112 -0.027021 0.037020 0.40357 10.11829 6.09543 -0.024084 -0.018993 -0.000752 0.78402 6.13342 5.86757 -0.014248 -0.093969 0.052407 0.22883 11.34836 7.05038 0.004880 0.007841 -0.005074 1.17764 5.01832 6.91132 -0.026015 -0.019955 -0.028635 3.67322 8.25556 3.03812 -0.013605 0.059673 0.048476 3.98345 6.84219 2.52620 0.045579 -0.086275 0.002646 7.59557 1.91658 0.81795 0.008656 0.016607 0.001184 7.73532 0.63216 -0.01900 -0.002391 0.003437 -0.047787 5.11654 -0.76778 9.30808 0.013794 -0.007385 -0.037598 3.88882 -1.46619 9.98057 -0.016884 -0.030523 0.011077 1.43041 2.57274 4.95489 0.019002 0.006064 0.028276 1.71685 13.67366 4.82996 -0.038350 -0.001711 -0.057481 0.60711 2.10008 3.70633 0.038483 0.032304 0.016574 0.79445 14.30724 3.73566 0.009572 -0.008099 0.001287 6.20205 7.50770 0.43076 0.063734 -0.063432 0.019913 5.39565 9.21165 1.60066 0.008085 -0.042395 -0.038808 7.64423 6.89544 0.38870 -0.053954 -0.008193 0.009413 6.24489 9.63498 0.38635 -0.038922 -0.019317 -0.021606 0.54627 1.29517 0.20345 0.024321 0.002009 -0.021194 0.03639 14.47652 0.59040 0.034570 -0.009169 -0.043980 2.13444 1.35475 0.37788 -0.049440 -0.038267 -0.037195 1.23182 15.46656 0.20841 0.047037 0.002196 0.000580 7.43251 1.85054 4.32770 -0.009048 -0.017740 0.018117 7.56090 14.27375 3.80705 0.004862 0.046748 0.046128 7.06980 2.86830 3.17694 -0.022716 0.002672 0.013643 7.10730 13.10216 2.83721 0.020317 -0.008071 0.013757 6.09621 0.01038 7.52733 -0.018455 -0.005297 -0.021234 4.56538 -0.17719 7.31532 0.033761 0.008362 0.023650 ----------------------------------------------------------------------------------- total drift: 0.041742 -0.128057 -0.138006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3097299729 eV energy without entropy= -680.3097299729 energy(sigma->0) = -680.30972997 d Force = 0.2115201E-02[ 0.140E-03, 0.409E-02] d Energy = 0.2004495E-02 0.111E-03 d Force = 0.1412416E+02[ 0.142E+02, 0.141E+02] d Ewald = 0.1412418E+02-0.148E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1292628E-02 (-0.3026438E+00) number of electron 559.9999978 magnetization augmentation part 34.7911446 magnetization free energy = -0.670849120040E+03 energy without entropy= -0.670849120040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6747454E-02 (-0.7606932E-02) number of electron 559.9999978 magnetization augmentation part 34.7925084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 0.9404 free energy = -0.670855867494E+03 energy without entropy= -0.670855867494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3907376E-03 (-0.1904495E-03) number of electron 559.9999978 magnetization augmentation part 34.7917721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 1.0925 1.7969 free energy = -0.670855476756E+03 energy without entropy= -0.670855476756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4248395E-04 (-0.1487402E-03) number of electron 559.9999978 magnetization augmentation part 34.7908593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 2.1750 1.0018 1.0018 free energy = -0.670855434272E+03 energy without entropy= -0.670855434272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8217219E-05 (-0.3188263E-04) number of electron 559.9999978 magnetization augmentation part 34.7908593 magnetization free energy = -0.670855442490E+03 energy without entropy= -0.670855442490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0167 2 -39.0223 3 -38.4972 4 -38.6606 5 -38.4023 6 -38.5994 7 -38.8100 8 -38.6177 9 -42.8517 10 -42.6670 11 -43.2604 12 -43.2763 13 -43.7335 14 -43.4718 15 -43.4045 16 -43.3174 17 -98.3646 18 -98.1475 19 -98.2249 20 -98.4740 21 -99.0050 22 -98.3810 23 -98.0643 24 -97.8559 25 -97.5310 26 -96.9535 27 -96.7953 28 -97.2855 29 -96.6757 30 -96.5232 31 -97.5910 32 -97.1426 33 -78.0543 34 -77.8265 35 -77.9018 36 -77.9164 37 -78.2376 38 -77.5739 39 -77.6822 40 -77.7499 41 -77.5773 42 -78.2646 43 -78.0397 44 -78.4083 45 -78.0386 46 -77.8916 47 -77.6143 48 -77.8981 49 -79.4833 50 -80.2715 51 -78.9227 52 -78.4698 53 -78.7226 54 -79.1897 55 -78.7057 56 -78.1497 57 -78.7501 58 -78.9033 59 -79.5438 60 -77.7700 61 -77.5582 62 -78.6949 63 -77.5599 64 -78.4890 65 -78.1067 66 -78.6655 67 -78.1352 68 -77.5053 69 -77.5612 70 -78.0088 71 -77.4374 72 -78.5951 73 -78.0408 74 -77.5784 75 -77.4134 76 -77.8252 77 -78.8522 78 -78.6219 79 -78.9543 80 -79.0005 81 -78.8251 82 -77.8872 83 -78.5164 84 -78.3673 85 -78.5883 86 -78.6519 87 -42.2560 88 -43.2964 89 -43.8002 90 -43.9222 91 -42.3478 92 -42.2924 93 -42.2220 94 -41.3611 95 -41.9395 96 -41.8475 97 -42.0591 98 -43.3036 99 -41.9908 100 -41.7341 101 -41.7951 102 -41.5560 103 -42.4787 104 -42.5453 105 -41.7965 106 -42.2735 107 -42.6600 108 -43.0808 109 -41.4493 110 -42.0039 111 -41.7055 112 -42.2683 113 -42.0472 114 -42.2387 115 -41.8897 116 -41.8655 117 -41.8542 118 -42.0192 119 -42.7094 120 -42.5808 121 -41.2598 122 -42.6036 123 -41.5251 124 -40.7840 125 -41.7777 126 -42.0902 127 -41.6497 128 -41.6189 129 -42.3442 130 -42.1601 E-fermi : -3.5727 XC(G=0): -4.1751 alpha+bet : -3.3226 Fermi energy: -3.5726737069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7551 2.00000 2 -31.7471 2.00000 3 -31.5403 2.00000 4 -31.3823 2.00000 5 -31.3540 2.00000 6 -31.3124 2.00000 7 -31.2470 2.00000 8 -31.1424 2.00000 9 -27.4410 2.00000 10 -26.8375 2.00000 11 -26.7245 2.00000 12 -26.7176 2.00000 13 -26.6156 2.00000 14 -26.5822 2.00000 15 -26.3897 2.00000 16 -26.2827 2.00000 17 -24.9113 2.00000 18 -24.1621 2.00000 19 -24.0342 2.00000 20 -23.8425 2.00000 21 -23.7871 2.00000 22 -23.6331 2.00000 23 -23.6145 2.00000 24 -23.6090 2.00000 25 -23.5020 2.00000 26 -23.4736 2.00000 27 -23.4028 2.00000 28 -23.3465 2.00000 29 -23.3045 2.00000 30 -23.2727 2.00000 31 -23.2373 2.00000 32 -23.2344 2.00000 33 -23.1939 2.00000 34 -23.1729 2.00000 35 -23.1427 2.00000 36 -23.0643 2.00000 37 -23.0040 2.00000 38 -22.9136 2.00000 39 -22.7666 2.00000 40 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----------------------------------------------------------------------------------------------- 0.434E+02 0.195E+02 -.399E+02 -.568E-13 -.604E-13 0.970E-12 -.434E+02 -.197E+02 0.396E+02 0.698E-05 0.620E-02 0.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18514 8.35063 3.82161 0.007634 -0.002102 -0.035355 5.29307 7.89100 6.48974 -0.019304 0.009293 -0.019890 5.71375 13.12152 5.93194 -0.023554 -0.005947 -0.003242 5.69136 2.81312 6.52433 -0.000461 0.008695 0.004226 0.11713 -0.03481 6.15422 -0.010751 0.008568 0.001728 3.80828 0.13919 3.54677 -0.002892 -0.000596 0.001055 2.82443 4.91527 4.15188 0.007029 0.010148 0.000693 2.81057 11.08824 4.58057 0.002154 -0.006775 0.002264 9.02110 12.19858 4.71840 -0.003338 0.016628 -0.037570 8.86463 4.00260 5.05939 0.007627 -0.001514 0.071479 2.00454 13.12937 1.36121 0.022252 0.044234 -0.017648 1.68461 2.85356 8.50152 -0.010521 -0.015296 0.037248 1.58588 7.60215 1.46217 -0.011465 0.062962 -0.014048 2.19478 8.14327 8.07117 0.028822 0.026274 -0.009957 6.46130 4.98028 1.40905 -0.046986 0.023053 -0.046763 5.78924 12.87934 9.49626 -0.022166 0.000104 0.033809 8.54315 13.36520 7.87212 -0.033755 -0.023576 -0.028129 8.70639 2.52148 8.09567 0.036824 0.014203 0.033267 4.21232 10.51112 8.24002 -0.010168 0.029760 -0.026113 3.69128 5.34386 8.05311 -0.010262 0.032064 0.058537 -0.15792 5.63456 2.11641 0.068840 -0.013854 -0.010168 0.22236 10.50924 1.92501 -0.057779 0.005276 -0.006475 4.68952 3.03048 1.80676 0.020732 0.000087 -0.061570 4.46168 13.02734 2.24198 0.049013 -0.028688 0.035257 1.99653 8.04208 5.68840 -0.001466 -0.000401 0.018157 8.20737 8.60724 6.87874 0.011640 0.025679 0.029344 2.93846 14.50013 6.35004 -0.003973 -0.015397 -0.010158 2.66948 2.04363 6.44602 0.019746 -0.003156 -0.019871 6.67718 -0.01192 5.02354 0.009215 0.009154 -0.001652 0.63796 0.08452 3.10209 -0.000884 -0.006058 0.006266 5.89317 6.13178 3.46001 -0.027766 0.007033 0.037762 5.24414 9.50100 3.68343 0.019417 0.020357 0.001574 4.23718 11.87819 8.86959 0.020042 -0.010438 0.014375 4.66164 4.64110 8.89485 -0.019575 0.000556 0.011097 8.91938 11.99671 8.32830 -0.008425 -0.000763 -0.005423 9.37502 3.79081 8.61303 -0.029185 0.035447 -0.035578 7.09008 13.61677 8.24242 -0.014987 0.003060 0.030847 7.39082 2.30005 8.66595 -0.007522 0.005940 0.040226 9.37343 14.41173 8.45781 0.002637 0.027245 0.011230 0.11306 1.45746 8.42104 0.005906 0.037301 0.005904 5.24941 9.64491 8.84463 0.025047 -0.018912 0.001957 3.54991 6.78850 8.46975 0.059406 -0.032616 -0.022600 2.85336 9.91846 8.50237 -0.051883 -0.028544 -0.011497 2.31088 4.73277 8.25612 -0.010350 -0.008313 -0.002455 8.60014 13.43214 6.37108 0.034533 -0.004969 0.008959 8.62343 2.61755 6.59525 -0.003206 0.027745 -0.074017 4.42359 10.64546 6.78076 -0.004911 -0.013042 -0.037128 4.06776 5.30079 6.62294 0.015996 -0.014695 -0.032871 0.49342 7.47022 8.84838 -0.083852 -0.022219 -0.024314 2.68919 7.37459 -0.24514 0.000793 -0.023695 0.023424 7.39546 11.00373 5.22101 -0.018903 0.027728 0.005607 7.35080 5.08809 5.87409 0.032778 -0.019134 0.019472 2.29347 15.22407 9.30259 0.085000 0.050005 0.078036 2.57166 1.73187 9.86925 -0.042195 -0.025258 0.053869 6.92447 11.33147 10.09180 -0.008141 -0.005293 0.004531 7.22922 5.60824 8.42056 0.001449 0.025134 -0.007121 0.53621 11.08917 6.13250 -0.002524 -0.017787 0.000654 0.69461 5.17198 6.06182 0.018695 -0.015698 0.005659 3.23203 7.47411 2.61127 0.058054 0.009671 0.056976 4.42738 4.43382 1.27734 -0.010905 -0.035930 0.014808 3.51999 11.87492 1.92739 -0.054909 -0.004631 -0.019243 8.51016 4.73189 1.40938 -0.014539 0.036838 -0.026385 8.56287 9.97962 1.42586 -0.026725 -0.042753 -0.074645 1.27067 5.42239 1.75274 0.073463 -0.025608 0.034838 0.58602 11.78775 1.25183 -0.002560 0.017155 0.001394 9.19782 7.07536 1.67525 -0.034520 -0.003103 -0.007082 1.35660 9.53198 1.72084 -0.054789 -0.068974 0.027379 4.07745 1.97971 1.00717 -0.001973 0.007207 -0.056701 3.73887 14.20481 1.59505 -0.047593 0.036487 -0.005900 6.24485 2.97866 1.70528 0.022306 -0.025767 0.006311 5.80931 12.81911 1.70388 0.009387 0.021526 -0.025410 9.23230 5.54432 3.58165 0.010262 0.002427 0.043898 0.13585 10.74877 3.41075 0.053851 -0.016313 0.025322 4.32880 2.91844 3.23586 -0.015458 0.035583 0.034110 4.48539 13.24923 3.70595 -0.027204 0.009123 0.044387 8.24618 1.40010 0.29269 -0.012094 -0.005905 0.011856 4.87852 -1.48273 9.99127 0.023998 0.026635 -0.024428 0.81926 2.90965 4.24495 -0.013283 0.006541 0.015334 1.07144 13.40500 4.11195 0.032935 -0.019194 0.060201 6.70677 6.63573 0.26614 -0.036139 -0.036839 0.005951 5.55998 8.97616 0.64545 -0.063466 -0.043508 -0.069628 1.40270 0.90401 -0.09542 0.013310 0.052919 0.064944 0.97727 14.46945 0.33719 0.013205 -0.024881 0.014715 7.53361 2.80053 4.05615 0.031853 0.006499 0.001520 7.78447 13.35516 3.52780 0.024895 0.062982 0.075684 5.23005 0.16586 7.95865 -0.015825 0.002629 -0.016549 -0.31911 7.75441 8.32309 0.038984 0.005602 0.024979 0.37440 6.53069 9.07669 0.048217 -0.016374 -0.000831 3.44262 7.99889 -0.29704 0.051437 -0.024806 0.012278 3.06035 6.47307 -0.30579 0.037990 -0.015123 -0.053396 6.66509 10.64305 4.65175 -0.009305 -0.005463 0.006475 6.69729 5.50152 5.26949 0.012041 0.020613 -0.017206 7.56943 10.31969 5.92509 -0.006154 0.006606 0.001492 7.27055 5.40099 6.83849 -0.005638 0.000864 0.009747 2.53339 15.04489 8.35146 -0.002115 -0.007124 -0.063614 2.44663 0.73262 9.72003 0.016376 0.001788 -0.006822 1.36466 14.89228 9.33606 -0.068874 -0.015175 -0.012702 3.04448 1.89340 10.69772 0.088193 -0.001949 -0.079413 7.77655 11.38813 9.57991 0.008775 0.010328 -0.003551 7.93842 4.98296 8.70615 -0.021917 -0.013912 -0.016130 6.44246 10.52672 9.73684 -0.034819 -0.006661 0.009760 6.37652 5.24262 8.76820 0.017075 0.001884 0.011016 0.39863 10.11832 6.09484 -0.018436 0.012326 0.001887 0.79061 6.13165 5.86821 -0.011416 -0.022134 0.036764 0.22939 11.34856 7.05066 0.002404 0.009827 -0.006460 1.17951 5.01774 6.91298 -0.023225 -0.020790 -0.030081 3.67629 8.25758 3.03731 -0.023162 0.021668 0.032641 3.98284 6.84076 2.52340 0.005685 -0.036161 0.013479 7.59767 1.91843 0.81774 0.004487 0.013889 0.000681 7.73602 0.63793 -0.02666 0.004577 0.016982 -0.041664 5.11552 -0.76763 9.30629 -0.009087 -0.049561 0.002313 3.88678 -1.46742 9.98062 -0.012929 -0.025752 0.008275 1.43239 2.57215 4.95480 -0.001819 0.018120 0.007322 1.71690 13.67237 4.82924 -0.017992 0.011527 -0.033931 0.60858 2.10022 3.70637 0.028624 -0.002527 -0.006232 0.79330 14.30720 3.73809 0.003616 0.025596 -0.014447 6.20632 7.50347 0.43114 0.007894 0.017609 0.025499 5.38835 9.20631 1.59814 0.004644 -0.017940 0.019137 7.64675 6.89491 0.38920 0.027068 0.017416 0.019678 6.23718 9.63177 0.38526 -0.021349 0.006168 -0.024995 0.54642 1.29805 0.20455 0.046759 -0.014507 -0.032366 0.03635 14.47586 0.58275 -0.017381 -0.006454 -0.031263 2.13557 1.35470 0.37667 -0.060461 -0.044621 -0.046158 1.23194 15.46861 0.20706 0.039142 -0.014534 0.002663 7.43217 1.85113 4.32787 -0.004047 0.014034 0.009975 7.55967 14.27569 3.80558 0.022705 -0.040653 0.020517 7.07033 2.87018 3.17822 -0.036255 0.004522 -0.015960 7.10675 13.10200 2.83756 -0.032319 -0.025740 -0.041296 6.09428 0.00604 7.52535 -0.037222 0.001387 -0.009795 4.56318 -0.17560 7.31517 0.013616 -0.000611 0.011176 ----------------------------------------------------------------------------------- total drift: -0.028228 -0.174080 -0.125584 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3179913970 eV energy without entropy= -680.3179913970 energy(sigma->0) = -680.31799140 d Force = 0.8290419E-02[ 0.458E-02, 0.120E-01] d Energy = 0.8261424E-02 0.290E-04 d Force = 0.2104095E+02[ 0.211E+02, 0.210E+02] d Ewald = 0.2104095E+02 0.743E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008261 1 .order -0.008290 -0.012000 -0.004580 (g-gl).g = 0.304E-01 g.g = 0.375E-01 gl.gl = 0.408E-01 g(Force) = 0.375E-01 g(Stress)= 0.000E+00 ortho = 0.597E-03 gamma = 0.74500 trial = 0.31653 opt step = 0.51193 (harmonic = 0.51193) maximal distance =0.02705390 next E = -680.319434 (d E = -0.00970) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1485890E-02 (-0.1152906E+00) number of electron 559.9999981 magnetization augmentation part 34.7890744 magnetization free energy = -0.670853948383E+03 energy without entropy= -0.670853948383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2574181E-02 (-0.2893373E-02) number of electron 559.9999981 magnetization augmentation part 34.7899614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.670856522563E+03 energy without entropy= -0.670856522563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1427406E-03 (-0.7096865E-04) number of electron 559.9999981 magnetization augmentation part 34.7895955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 1.0776 1.8357 free energy = -0.670856379822E+03 energy without entropy= -0.670856379822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2645538E-07 (-0.5439916E-04) number of electron 559.9999981 magnetization augmentation part 34.7895955 magnetization free energy = -0.670856379849E+03 energy without entropy= -0.670856379849E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0155 2 -39.0250 3 -38.4953 4 -38.6699 5 -38.3992 6 -38.5998 7 -38.8140 8 -38.6173 9 -42.8493 10 -42.6703 11 -43.2582 12 -43.2754 13 -43.7303 14 -43.4765 15 -43.4110 16 -43.3177 17 -98.3629 18 -98.1547 19 -98.2254 20 -98.4756 21 -99.0122 22 -98.3816 23 -98.0662 24 -97.8543 25 -97.5320 26 -96.9562 27 -96.7955 28 -97.2870 29 -96.6791 30 -96.5203 31 -97.5932 32 -97.1415 33 -78.0550 34 -77.8380 35 -77.8986 36 -77.9342 37 -78.2342 38 -77.5960 39 -77.6851 40 -77.7304 41 -77.5718 42 -78.2627 43 -78.0503 44 -78.4043 45 -78.0367 46 -77.8915 47 -77.6124 48 -77.9081 49 -79.4829 50 -80.2634 51 -78.9220 52 -78.4785 53 -78.7251 54 -79.1903 55 -78.7022 56 -78.1601 57 -78.7485 58 -78.9070 59 -79.5408 60 -77.7667 61 -77.5601 62 -78.7089 63 -77.5553 64 -78.4942 65 -78.1097 66 -78.6585 67 -78.1402 68 -77.5060 69 -77.5513 70 -78.0075 71 -77.4399 72 -78.6009 73 -78.0311 74 -77.5871 75 -77.4079 76 -77.8240 77 -78.8513 78 -78.6220 79 -78.9582 80 -79.0117 81 -78.8222 82 -77.8868 83 -78.5119 84 -78.3719 85 -78.5881 86 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251865 Edisp (eV): -9.46295 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101839.02580101052.23296************ 677.19184 -66.64108 556.63973 Hartree110941.82813110269.22677************ 393.63436 -51.24567 306.26621 E(xc) -2506.23549 -2506.34625 -2507.42143 0.79561 0.57764 1.76937 Local ************************206860.68307 -1026.39283 140.95393 -803.41791 n-local -668.70583 -677.04201 -681.76015 5.72459 -1.77665 1.04950 augment 155.17093 155.66200 165.26967 -2.73392 -1.00631 -3.33896 Kinetic 10181.68387 10202.46827 10315.49866 -51.03617 -20.47702 -59.43349 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.95424 -10.71474 -8.22507 0.32331 0.15955 0.56774 ------------------------------------------------------------------------------------- Total -4.03283 -3.99784 -2.28117 -2.49322 0.54440 0.10219 in kB -1.82227 -1.80645 -1.03076 -1.12658 0.24599 0.04617 external pressure = -1.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.562E+02 -.508E+00 0.255E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3193310223 eV energy without entropy= -680.3193310223 energy(sigma->0) = -680.31933102 d Force = 0.1081470E-02[-0.665E-03, 0.283E-02] d Energy = 0.1339625E-02-0.258E-03 d Force = 0.1301755E+02[ 0.130E+02, 0.130E+02] d Ewald = 0.1301755E+02-0.482E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6969452E-03 (-0.3158855E+00) number of electron 559.9999986 magnetization augmentation part 34.7824339 magnetization free energy = -0.670857076768E+03 energy without entropy= -0.670857076768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6646948E-02 (-0.7640765E-02) number of electron 559.9999986 magnetization augmentation part 34.7858608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.670863723716E+03 energy without entropy= -0.670863723716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3565263E-03 (-0.1893579E-03) number of electron 559.9999986 magnetization augmentation part 34.7843993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.0848 1.7299 free energy = -0.670863367189E+03 energy without entropy= -0.670863367189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4465146E-05 (-0.1537815E-03) number of electron 559.9999986 magnetization augmentation part 34.7827401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.0044 0.9647 0.9647 free energy = -0.670863362724E+03 energy without entropy= -0.670863362724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5394024E-05 (-0.2828300E-04) number of electron 559.9999986 magnetization augmentation part 34.7827401 magnetization free energy = -0.670863368118E+03 energy without entropy= -0.670863368118E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0177 2 -39.0272 3 -38.4960 4 -38.6700 5 -38.3978 6 -38.5991 7 -38.8121 8 -38.6187 9 -42.8502 10 -42.6649 11 -43.2529 12 -43.2824 13 -43.7318 14 -43.4823 15 -43.4158 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101820.27572101033.66093************ 675.98325 -63.00315 561.04984 Hartree110921.68821110248.39593************ 393.25536 -49.64669 307.38699 E(xc) -2506.10628 -2506.23337 -2507.31604 0.79773 0.58512 1.78012 Local ************************206825.98317 -1024.91728 136.13060 -808.12626 n-local -668.66922 -676.89961 -681.75931 5.70586 -1.74885 1.07715 augment 155.08628 155.62556 165.25503 -2.73283 -1.02720 -3.39001 Kinetic 10180.56941 10201.80866 10315.44964 -51.06923 -20.84873 -60.18764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.95778 -10.71838 -8.22726 0.32463 0.16269 0.57043 ------------------------------------------------------------------------------------- Total -4.56506 -4.14859 -2.92344 -2.65251 0.60379 0.16063 in kB -2.06276 -1.87457 -1.32098 -1.19856 0.27283 0.07258 external pressure = -1.75 kB 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9.73785 -0.006120 0.030894 0.012859 6.37635 5.24519 8.77335 0.046592 0.023586 -0.010031 0.39048 10.11892 6.09396 -0.018097 0.012201 0.007151 0.80094 6.12920 5.86969 -0.014106 0.032041 0.021062 0.23027 11.34908 7.05099 0.000275 0.006477 -0.013788 1.18211 5.01644 6.91510 -0.006987 -0.031361 -0.003579 3.68068 8.26078 3.03640 -0.013706 -0.015038 0.024853 3.98154 6.83839 2.51929 -0.010157 0.014673 0.030816 7.60104 1.92158 0.81743 -0.009720 0.008977 0.002613 7.73728 0.64759 -0.03951 0.002118 0.026630 -0.033320 5.11350 -0.76868 9.30389 -0.027270 -0.057033 0.014900 3.88333 -1.46976 9.98080 0.023848 -0.011717 0.000101 1.43529 2.57164 4.95457 -0.018471 0.027993 -0.006218 1.71688 13.67065 4.82776 0.035283 0.035732 0.030192 0.61130 2.10005 3.70609 0.020789 -0.014306 -0.012610 0.79145 14.30792 3.74155 0.008487 0.026633 -0.018347 6.21265 7.49790 0.43225 -0.059963 0.088900 0.023299 5.37672 9.19773 1.59506 0.009776 -0.009354 0.020881 7.65208 6.89464 0.39045 0.038921 0.012971 0.022222 6.22469 9.62703 0.38305 -0.028701 0.009215 -0.025255 0.54768 1.30220 0.20564 0.018864 -0.004752 -0.021543 0.03543 14.47473 0.57015 -0.028088 -0.004238 -0.028730 2.13620 1.35376 0.37385 0.012586 0.008098 0.004458 1.23272 15.47148 0.20498 0.024292 -0.041184 0.007006 7.43158 1.85263 4.32825 0.000674 0.035556 0.006572 7.55826 14.27716 3.80332 0.012441 -0.016662 0.028886 7.07040 2.87328 3.17969 -0.028962 0.003797 -0.007432 7.10473 13.10111 2.83683 -0.006409 -0.005981 -0.012230 6.09036 -0.00079 7.52215 -0.026042 0.006933 -0.010421 4.55968 -0.17317 7.31499 -0.016941 -0.012554 -0.006198 ----------------------------------------------------------------------------------- total drift: 0.008715 -0.151412 -0.140852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3268847515 eV energy without entropy= -680.3268847515 energy(sigma->0) = -680.32688475 d Force = 0.7269424E-02[ 0.509E-02, 0.945E-02] d Energy = 0.7553729E-02-0.284E-03 d Force = 0.2202584E+02[ 0.221E+02, 0.220E+02] d Ewald = 0.2202584E+02 0.373E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007554 1 .order -0.007269 -0.009451 -0.005088 (g-gl).g = 0.326E-01 g.g = 0.295E-01 gl.gl = 0.375E-01 g(Force) = 0.295E-01 g(Stress)= 0.000E+00 ortho =-0.340E-02 gamma = 0.87129 trial = 0.35561 opt step = 0.77037 (harmonic = 0.77037) maximal distance =0.03887077 next E = -680.329568 (d E = -0.01024) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6971415E-02 (-0.4282201E+00) number of electron 559.9999991 magnetization augmentation part 34.7752843 magnetization free energy = -0.670856391309E+03 energy without entropy= -0.670856391309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9017571E-02 (-0.1026837E-01) number of electron 559.9999991 magnetization augmentation part 34.7793477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.670865408880E+03 energy without entropy= -0.670865408880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4621452E-03 (-0.2460088E-03) number of electron 559.9999991 magnetization augmentation part 34.7775739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 1.0837 1.7482 free energy = -0.670864946735E+03 energy without entropy= -0.670864946735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1527643E-04 (-0.1941413E-03) number of electron 559.9999991 magnetization augmentation part 34.7756414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 2.0120 0.9640 0.9640 free energy = -0.670864931458E+03 energy without entropy= -0.670864931458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6848437E-05 (-0.3616558E-04) number of electron 559.9999991 magnetization augmentation part 34.7756414 magnetization free energy = -0.670864938307E+03 energy without entropy= -0.670864938307E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0210 2 -39.0294 3 -38.4984 4 -38.6660 5 -38.3969 6 -38.5981 7 -38.8078 8 -38.6216 9 -42.8527 10 -42.6559 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energy without entropy= -680.3291075195 energy(sigma->0) = -680.32910752 d Force = 0.2362425E-02[-0.121E-02, 0.593E-02] d Energy = 0.2222768E-02 0.140E-03 d Force = 0.2579387E+02[ 0.259E+02, 0.257E+02] d Ewald = 0.2579391E+02-0.409E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2080482E-02 (-0.1646549E+00) number of electron 559.9999992 magnetization augmentation part 34.7751693 magnetization free energy = -0.670867011940E+03 energy without entropy= -0.670867011940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3372656E-02 (-0.3738054E-02) number of electron 559.9999992 magnetization augmentation part 34.7759358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.670870384596E+03 energy without entropy= -0.670870384596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1608489E-03 (-0.8026870E-04) number of electron 559.9999992 magnetization augmentation part 34.7758213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 0.9870 1.9368 free energy = -0.670870223747E+03 energy without entropy= -0.670870223747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1105793E-04 (-0.8149124E-04) number of electron 559.9999992 magnetization augmentation part 34.7758213 magnetization free energy = -0.670870234805E+03 energy without entropy= -0.670870234805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0254 2 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0.004962 0.78946 14.30936 3.74512 0.020717 -0.003285 -0.012762 6.21886 7.49318 0.43401 -0.088481 0.080402 0.001729 5.36360 9.18780 1.59209 0.022480 -0.020955 -0.041296 7.65908 6.89467 0.39231 -0.013715 -0.020047 0.014749 6.20995 9.62186 0.38004 -0.063767 -0.018990 -0.022446 0.54966 1.30678 0.20639 -0.052657 0.027403 0.006103 0.03377 14.47335 0.55521 0.015433 -0.000019 -0.039236 2.13685 1.35263 0.37049 0.097831 0.071436 0.061925 1.23411 15.47403 0.20272 0.008336 -0.052425 0.009047 7.43092 1.85504 4.32879 0.004233 0.032026 0.008488 7.55698 14.27822 3.80119 -0.010771 0.067581 0.054046 7.06985 2.87690 3.18111 -0.006029 0.001393 0.023722 7.10205 13.09986 2.83548 0.066574 0.037492 0.067204 6.08527 -0.00845 7.51832 0.011809 0.010933 -0.022946 4.55543 -0.17060 7.31471 -0.036870 -0.015857 -0.013338 ----------------------------------------------------------------------------------- total drift: -0.000760 -0.199590 -0.056775 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3347034425 eV energy without entropy= -680.3347034425 energy(sigma->0) = -680.33470344 d Force = 0.5099441E-02[ 0.381E-02, 0.639E-02] d Energy = 0.5595923E-02-0.496E-03 d Force = 0.1156059E+02[ 0.116E+02, 0.115E+02] d Ewald = 0.1156060E+02-0.612E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005596 1 .order -0.005099 -0.006394 -0.003805 (g-gl).g = 0.501E-01 g.g = 0.487E-01 gl.gl = 0.295E-01 g(Force) = 0.487E-01 g(Stress)= 0.000E+00 ortho =-0.292E-02 gamma = 1.69476 trial = 0.14598 opt step = 0.22364 (harmonic = 0.36055) maximal distance =0.02014100 next E = -680.335790 (d E = -0.00668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1263810E-02 (-0.4720804E-01) number of electron 559.9999992 magnetization augmentation part 34.7746607 magnetization free energy = -0.670871487557E+03 energy without entropy= -0.670871487557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9699607E-03 (-0.1122197E-02) number of electron 559.9999992 magnetization augmentation part 34.7750479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.670872457518E+03 energy without entropy= -0.670872457518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4175557E-04 (-0.2779533E-04) number of electron 559.9999992 magnetization augmentation part 34.7750479 magnetization free energy = -0.670872415763E+03 energy without entropy= -0.670872415763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0269 2 -39.0323 3 -38.5010 4 -38.6721 5 -38.4031 6 -38.6057 7 -38.8093 8 -38.6255 9 -42.8551 10 -42.6563 11 -43.2525 12 -43.2938 13 -43.7394 14 -43.4825 15 -43.4182 16 -43.3345 17 -98.3720 18 -98.1715 19 -98.2455 20 -98.4716 21 -99.0191 22 -98.3966 23 -98.0668 24 -97.8718 25 -97.5359 26 -96.9619 27 -96.8053 28 -97.2860 29 -96.6765 30 -96.5228 31 -97.5860 32 -97.1488 33 -78.0803 34 -77.8143 35 -77.9094 36 -77.9475 37 -78.2476 38 -77.5820 39 -77.6761 40 -77.7858 41 -77.5870 42 -78.2951 43 -78.0513 44 -78.4123 45 -78.0530 46 -77.8961 47 -77.6390 48 -77.8745 49 -79.4708 50 -80.2362 51 -78.9274 52 -78.4879 53 -78.7444 54 -79.1887 55 -78.6949 56 -78.1626 57 -78.7433 58 -78.9039 59 -79.5266 60 -77.7843 61 -77.5617 62 -78.7027 63 -77.5898 64 -78.5189 65 -78.1170 66 -78.6650 67 -78.1325 68 -77.5101 69 -77.5460 70 -78.0100 71 -77.4682 72 -78.5956 73 -78.0456 74 -77.5617 75 -77.4394 76 -77.8206 77 -78.8534 78 -78.6008 79 -78.9727 80 -79.0378 81 -78.8530 82 -77.8988 83 -78.5121 84 -78.3652 85 -78.5949 86 -78.6606 87 -42.2852 88 -43.2899 89 -43.7328 90 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-4.3181 2.00000 267 -4.2759 2.00000 268 -4.2533 2.00000 269 -4.2350 2.00000 270 -4.2186 2.00000 271 -4.1769 2.00000 272 -4.1576 2.00000 273 -4.1231 2.00000 274 -4.1168 2.00000 275 -4.0661 2.00000 276 -4.0170 2.00000 277 -4.0088 2.00000 278 -3.9479 2.00000 279 -3.9245 2.00000 280 -3.8505 2.00000 281 0.6223 0.00000 282 1.0243 0.00000 283 1.4585 0.00000 284 1.5945 0.00000 285 1.7027 0.00000 286 1.9370 0.00000 287 2.0419 0.00000 288 2.3011 0.00000 289 2.4893 0.00000 290 2.6350 0.00000 291 2.6571 0.00000 292 2.7786 0.00000 293 2.8299 0.00000 294 2.8979 0.00000 295 2.9445 0.00000 296 3.0088 0.00000 297 3.0814 0.00000 298 3.1239 0.00000 299 3.1521 0.00000 300 3.2053 0.00000 301 3.2209 0.00000 302 3.2572 0.00000 303 3.2887 0.00000 304 3.3426 0.00000 305 3.3477 0.00000 306 3.4020 0.00000 307 3.4642 0.00000 308 3.4840 0.00000 309 3.5214 0.00000 310 3.5817 0.00000 311 3.6021 0.00000 312 3.6390 0.00000 313 3.6556 0.00000 314 3.6794 0.00000 315 3.7045 0.00000 316 3.7480 0.00000 317 3.7554 0.00000 318 3.8054 0.00000 319 3.8341 0.00000 320 3.8835 0.00000 321 3.9062 0.00000 322 3.9361 0.00000 323 3.9818 0.00000 324 4.0502 0.00000 325 4.0754 0.00000 326 4.0902 0.00000 327 4.1259 0.00000 328 4.1495 0.00000 329 4.1753 0.00000 330 4.2199 0.00000 331 4.2408 0.00000 332 4.2664 0.00000 333 4.2975 0.00000 334 4.3210 0.00000 335 4.3352 0.00000 336 4.3685 0.00000 337 4.3942 0.00000 338 4.4094 0.00000 339 4.4287 0.00000 340 4.4377 0.00000 341 4.4636 0.00000 342 4.4968 0.00000 343 4.5014 0.00000 344 4.5439 0.00000 345 4.5553 0.00000 346 4.5695 0.00000 347 4.6056 0.00000 348 4.6261 0.00000 349 4.6664 0.00000 350 4.6763 0.00000 351 4.6949 0.00000 352 4.7056 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7648 2.00000 2 -31.7568 2.00000 3 -31.5399 2.00000 4 -31.3936 2.00000 5 -31.3615 2.00000 6 -31.3185 2.00000 7 -31.2513 2.00000 8 -31.1433 2.00000 9 -27.4062 2.00000 10 -26.8527 2.00000 11 -26.7254 2.00000 12 -26.6948 2.00000 13 -26.6013 2.00000 14 -26.5857 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1.59145 0.024604 -0.025140 -0.056001 7.66046 6.89465 0.39272 -0.018689 -0.025729 0.014163 6.20690 9.62081 0.37939 -0.072611 -0.027781 -0.022274 0.54998 1.30773 0.20654 -0.063776 0.031065 0.009957 0.03344 14.47307 0.55216 0.024703 0.000967 -0.040532 2.13723 1.35258 0.36998 0.091817 0.069115 0.057728 1.23442 15.47440 0.20230 0.005502 -0.049805 0.008682 7.43080 1.85562 4.32892 0.004822 0.028142 0.008889 7.55670 14.27861 3.80090 -0.010311 0.063084 0.052791 7.06972 2.87762 3.18145 -0.003263 0.001027 0.024731 7.10166 13.09968 2.83535 0.068648 0.040813 0.070426 6.08426 -0.00996 7.51752 0.018133 0.011818 -0.024357 4.55450 -0.17013 7.31461 -0.036432 -0.014809 -0.011202 ----------------------------------------------------------------------------------- total drift: -0.045948 -0.187049 -0.046696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3370426485 eV energy without entropy= -680.3370426485 energy(sigma->0) = -680.33704265 d Force = 0.2042690E-02[ 0.206E-02, 0.202E-02] d Energy = 0.2339206E-02-0.297E-03 d Force = 0.6171350E+01[ 0.618E+01, 0.616E+01] d Ewald = 0.6171354E+01-0.309E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5391519E-03 (-0.1853503E+00) number of electron 559.9999992 magnetization augmentation part 34.7732067 magnetization free energy = -0.670871918366E+03 energy without entropy= -0.670871918366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3565315E-02 (-0.4082543E-02) number of electron 559.9999991 magnetization augmentation part 34.7738832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 0.9690 free energy = -0.670875483681E+03 energy without entropy= -0.670875483681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1678371E-03 (-0.1014729E-03) number of electron 559.9999991 magnetization augmentation part 34.7738061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0016 1.8774 free energy = -0.670875315844E+03 energy without entropy= -0.670875315844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1717241E-04 (-0.8126863E-04) number of electron 559.9999991 magnetization augmentation part 34.7738061 magnetization free energy = -0.670875298672E+03 energy without entropy= -0.670875298672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0317 2 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2.00000 214 -5.9280 2.00000 215 -5.9100 2.00000 216 -5.8878 2.00000 217 -5.8385 2.00000 218 -5.8194 2.00000 219 -5.7365 2.00000 220 -5.7208 2.00000 221 -5.6983 2.00000 222 -5.6618 2.00000 223 -5.6592 2.00000 224 -5.6339 2.00000 225 -5.6162 2.00000 226 -5.5867 2.00000 227 -5.5459 2.00000 228 -5.5169 2.00000 229 -5.4985 2.00000 230 -5.4506 2.00000 231 -5.4485 2.00000 232 -5.4202 2.00000 233 -5.3829 2.00000 234 -5.2816 2.00000 235 -5.2264 2.00000 236 -5.1904 2.00000 237 -5.1526 2.00000 238 -5.1292 2.00000 239 -5.1166 2.00000 240 -5.0606 2.00000 241 -5.0247 2.00000 242 -4.9952 2.00000 243 -4.9348 2.00000 244 -4.8980 2.00000 245 -4.8608 2.00000 246 -4.8456 2.00000 247 -4.7702 2.00000 248 -4.7424 2.00000 249 -4.7323 2.00000 250 -4.6789 2.00000 251 -4.6293 2.00000 252 -4.6041 2.00000 253 -4.5685 2.00000 254 -4.5530 2.00000 255 -4.5365 2.00000 256 -4.5219 2.00000 257 -4.4918 2.00000 258 -4.4726 2.00000 259 -4.4626 2.00000 260 -4.4430 2.00000 261 -4.4162 2.00000 262 -4.4098 2.00000 263 -4.4061 2.00000 264 -4.3912 2.00000 265 -4.3562 2.00000 266 -4.3203 2.00000 267 -4.2786 2.00000 268 -4.2556 2.00000 269 -4.2373 2.00000 270 -4.2217 2.00000 271 -4.1827 2.00000 272 -4.1602 2.00000 273 -4.1285 2.00000 274 -4.1240 2.00000 275 -4.0691 2.00000 276 -4.0211 2.00000 277 -4.0133 2.00000 278 -3.9520 2.00000 279 -3.9279 2.00000 280 -3.8536 2.00000 281 0.6252 0.00000 282 1.0250 0.00000 283 1.4585 0.00000 284 1.5954 0.00000 285 1.7023 0.00000 286 1.9377 0.00000 287 2.0432 0.00000 288 2.3012 0.00000 289 2.4893 0.00000 290 2.6334 0.00000 291 2.6560 0.00000 292 2.7784 0.00000 293 2.8262 0.00000 294 2.8948 0.00000 295 2.9448 0.00000 296 3.0082 0.00000 297 3.0799 0.00000 298 3.1236 0.00000 299 3.1506 0.00000 300 3.2033 0.00000 301 3.2196 0.00000 302 3.2556 0.00000 303 3.2868 0.00000 304 3.3407 0.00000 305 3.3460 0.00000 306 3.3972 0.00000 307 3.4601 0.00000 308 3.4837 0.00000 309 3.5221 0.00000 310 3.5824 0.00000 311 3.5995 0.00000 312 3.6371 0.00000 313 3.6549 0.00000 314 3.6781 0.00000 315 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-.146E+02 0.915E+02 -.409E+02 0.169E+01 -.750E+01 -.222E+01 -.215E-03 0.715E-03 0.152E-02 0.176E+02 0.139E+02 0.110E+03 -.211E+02 -.133E+02 -.117E+03 0.349E+01 -.611E+00 0.660E+01 -.186E-04 -.694E-03 0.102E-02 0.258E+02 0.451E+01 0.130E+03 -.306E+02 -.643E+01 -.136E+03 0.485E+01 0.199E+01 0.513E+01 0.712E-03 0.289E-03 0.170E-02 -.630E+02 0.921E+01 -.492E+02 0.704E+02 -.106E+02 0.456E+02 -.730E+01 0.139E+01 0.355E+01 -.325E-03 -.299E-03 0.320E-03 0.509E+02 0.175E+02 -.218E+02 -.565E+02 -.201E+02 0.167E+02 0.556E+01 0.258E+01 0.506E+01 0.108E-04 -.261E-03 0.429E-03 ----------------------------------------------------------------------------------------------- 0.410E+02 0.222E+02 -.351E+02 -.284E-13 0.302E-12 0.523E-11 -.410E+02 -.223E+02 0.351E+02 -.415E-01 0.998E-02 0.361E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18955 8.34468 3.82714 0.006411 0.003578 -0.030043 5.30728 7.88773 6.50378 -0.031108 0.000745 -0.034971 5.70501 13.12129 5.93034 -0.005413 -0.010527 0.008211 5.69328 2.81672 6.52940 -0.004795 0.003606 0.007429 0.11663 -0.03564 6.15632 -0.011602 0.013425 -0.008276 3.81265 0.15097 3.55074 -0.009974 -0.002229 -0.001471 2.83946 4.92213 4.15407 -0.007488 0.004551 0.018672 2.80212 11.08094 4.57817 0.003322 -0.009337 -0.008501 9.01242 12.20209 4.71721 0.019484 -0.006672 -0.005677 8.87193 4.00369 5.07021 0.023849 -0.007318 -0.001447 1.99658 13.14231 1.37237 -0.009567 0.018318 -0.021997 1.68182 2.85029 8.51216 0.029460 0.010953 0.019701 1.58219 7.60660 1.47119 0.032357 0.016980 -0.035862 2.19073 8.14762 8.06655 -0.036789 -0.049659 0.014459 6.46835 4.98446 1.39502 -0.043530 -0.077097 0.029970 5.78290 12.87719 9.49662 0.021583 0.003735 0.029372 8.53623 13.36496 7.86953 -0.003398 0.026381 0.017847 8.70797 2.52354 8.09604 -0.113172 0.118280 -0.024233 4.20884 10.50791 8.23600 -0.077387 -0.048546 -0.011348 3.68985 5.34979 8.06566 0.105448 -0.108585 0.012979 -0.15270 5.62668 2.12311 -0.013778 -0.002696 0.013079 0.21360 10.50932 1.92695 0.038433 -0.020375 0.011604 4.69342 3.03508 1.79189 -0.005060 -0.013798 -0.003428 4.45667 13.03125 2.24507 -0.037534 0.030294 -0.065997 1.99762 8.03447 5.68748 0.001955 -0.005121 0.002096 8.21581 8.61919 6.88862 -0.004460 0.031120 0.007244 2.93679 14.50344 6.35119 -0.009362 -0.011793 0.005745 2.66845 2.04834 6.44838 0.025837 -0.005129 0.003273 6.67863 -0.01270 5.02694 0.001450 0.020497 -0.003650 0.63795 0.08712 3.10245 0.008164 -0.031537 0.011742 5.90044 6.13482 3.45464 -0.018678 -0.021387 0.027229 5.24315 9.50111 3.68117 0.033598 0.026378 -0.003406 4.23470 11.87441 8.86566 0.005883 0.010387 -0.006788 4.66091 4.65302 8.91162 0.011560 -0.020121 0.013764 8.91277 11.99690 8.32644 0.010010 0.011365 0.008055 9.37934 3.79515 8.60984 -0.032647 -0.075866 -0.008497 7.08264 13.61599 8.23977 0.010140 0.011619 0.030053 7.39151 2.30896 8.67353 0.113807 0.011639 -0.063017 9.36671 14.41331 8.45607 -0.026308 -0.016831 -0.012689 0.10892 1.45613 8.42307 0.036180 0.039061 -0.010685 5.24614 9.64262 8.84406 -0.018744 0.000416 -0.027951 3.55082 6.79419 8.47192 -0.015459 0.078546 -0.001449 2.84547 9.91687 8.49928 0.083503 0.067159 -0.016812 2.31394 4.73296 8.27253 -0.058374 0.009440 -0.029036 8.59534 13.43127 6.36909 0.021567 0.014161 0.001443 8.62412 2.62090 6.59074 -0.018475 -0.046342 0.158106 4.41848 10.63677 6.77518 0.011406 -0.004699 0.017971 4.07060 5.29811 6.63575 -0.005141 -0.015670 -0.020197 0.48710 7.45411 8.84628 0.156891 0.038131 0.025858 2.69331 7.37118 -0.23759 0.060271 -0.018083 0.035862 7.38937 11.00402 5.22562 -0.029460 0.008528 0.022170 7.36085 5.09462 5.87501 -0.052968 0.012941 -0.007258 2.29876 15.22326 9.31132 -0.152573 -0.093687 -0.152844 2.56062 1.72472 9.88088 0.001367 0.026061 0.108188 6.92466 11.32955 10.08837 -0.005557 0.014305 -0.004767 7.22688 5.61667 8.42778 0.016214 -0.011878 -0.019136 0.53353 11.08752 6.13236 0.002031 0.034401 -0.020754 0.70594 5.16783 6.06843 -0.017506 0.011465 -0.053852 3.24146 7.48083 2.61381 -0.096941 -0.025313 -0.010015 4.43459 4.43905 1.26363 0.020494 0.011482 -0.015424 3.51095 11.88104 1.91970 0.061056 0.059438 0.056329 8.51806 4.71473 1.41705 0.100239 0.129358 0.072172 8.56077 9.96880 1.41780 0.064884 0.057525 0.030346 1.28201 5.42326 1.76859 -0.061401 -0.016886 0.052071 0.57808 11.79226 1.25723 -0.021259 -0.101191 0.034123 9.18956 7.06453 1.67062 0.062366 -0.031965 0.010960 1.35163 9.52868 1.73809 -0.103052 0.052379 -0.027976 4.08015 1.98808 0.98687 0.033934 0.027860 0.044107 3.72997 14.21543 1.60529 0.031022 -0.064964 0.041037 6.24981 2.97710 1.69546 -0.046874 0.015202 0.035227 5.80543 12.82875 1.70090 -0.102807 0.025892 0.068871 9.23518 5.54961 3.59163 0.022354 -0.036409 -0.100209 0.12688 10.74933 3.41408 -0.038743 -0.004358 -0.033575 4.32512 2.92982 3.22219 0.025862 -0.020183 -0.047759 4.47988 13.24577 3.71137 -0.006796 -0.031840 -0.058745 8.25373 1.41102 0.28865 0.018516 -0.012154 -0.012187 4.87196 -1.48086 9.98906 -0.019433 -0.093905 0.032261 0.82315 2.90888 4.24697 -0.029617 0.007275 -0.051777 1.06862 13.40463 4.11625 -0.055256 0.024381 -0.068555 6.72391 6.62838 0.25914 0.070635 0.096417 0.013732 5.52621 8.95587 0.63344 0.024100 0.010173 0.065702 1.39997 0.91169 -0.09515 0.037889 -0.118695 -0.088618 0.98169 14.47357 0.32847 -0.043150 0.011889 0.026571 7.53412 2.80672 4.06029 -0.026701 0.010587 -0.052110 7.77770 13.35828 3.53118 -0.034506 -0.125826 -0.092339 5.22525 0.16583 7.95397 -0.026054 0.020314 0.007927 -0.32451 7.74022 8.32720 -0.044460 -0.032923 -0.009049 0.39546 6.50891 9.06014 -0.019704 -0.045925 -0.016089 3.45601 7.98703 -0.28098 0.001625 -0.012358 0.020580 3.06411 6.46852 -0.28781 0.004997 -0.031670 -0.053028 6.66259 10.64169 4.65315 -0.015396 -0.007796 0.006178 6.70527 5.50185 5.26533 0.056729 -0.010031 0.024121 7.55968 10.32126 5.93293 0.000666 0.030840 -0.025145 7.26597 5.39980 6.83933 0.011678 0.019777 0.021909 2.53050 15.04141 8.35370 0.011585 0.034054 0.080454 2.45253 0.72563 9.72093 0.006334 -0.026413 0.004334 1.36320 14.89403 9.33855 0.113379 0.057773 0.028521 3.12780 1.88648 10.64938 0.056487 -0.012717 -0.139655 7.77878 11.38902 9.57621 -0.073893 -0.015823 0.014033 7.93377 4.98807 8.71250 -0.011266 0.018210 -0.031902 6.43998 10.52269 9.74016 0.015140 0.030325 -0.003576 6.37780 5.25077 8.78234 -0.032290 0.011110 0.001159 0.37493 10.12046 6.09262 -0.021305 -0.021807 0.019083 0.81924 6.12597 5.87315 -0.036214 -0.022864 0.015240 0.23191 11.35028 7.05104 -0.003814 0.000659 -0.019217 1.18662 5.01286 6.91887 0.013999 -0.060945 0.051565 3.68819 8.26604 3.03569 0.029922 -0.052907 0.029034 3.97878 6.83467 2.51299 0.042466 0.042764 0.051645 7.60679 1.92768 0.81694 -0.021108 -0.012227 -0.008284 7.73966 0.66628 -0.06418 -0.005782 0.044365 -0.020396 5.10877 -0.77269 9.30004 -0.029503 0.005167 -0.028069 3.87802 -1.47444 9.98113 0.065699 0.015987 -0.014530 1.43988 2.57181 4.95391 -0.010737 0.028058 0.009857 1.71826 13.66891 4.82627 0.046198 0.035209 0.055836 0.61704 2.09922 3.70511 0.020381 0.032237 0.018084 0.78840 14.31025 3.74716 0.022879 -0.017817 -0.012789 6.22188 7.49115 0.43516 -0.076193 0.028745 -0.020649 5.35591 9.18175 1.59018 0.027791 -0.030066 -0.076997 7.66322 6.89460 0.39354 -0.028605 -0.035840 0.012365 6.20081 9.61872 0.37808 -0.087113 -0.039477 -0.021349 0.55063 1.30964 0.20683 -0.089603 0.039593 0.018027 0.03278 14.47251 0.54606 0.043623 0.002629 -0.045547 2.13800 1.35248 0.36898 0.078864 0.064157 0.048679 1.23505 15.47514 0.20145 -0.000852 -0.042532 0.007622 7.43056 1.85676 4.32917 0.004636 0.019815 0.009895 7.55614 14.27939 3.80033 -0.009912 0.052872 0.049834 7.06946 2.87907 3.18212 0.000348 0.000314 0.024744 7.10088 13.09933 2.83509 0.073833 0.047670 0.078868 6.08225 -0.01296 7.51590 0.028389 0.012427 -0.027312 4.55263 -0.16919 7.31442 -0.036535 -0.012586 -0.006312 ----------------------------------------------------------------------------------- total drift: 0.037114 -0.149981 -0.037594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3402397047 eV energy without entropy= -680.3402397047 energy(sigma->0) = -680.34023970 d Force = 0.2727791E-02[ 0.133E-02, 0.412E-02] d Energy = 0.3197056E-02-0.469E-03 d Force = 0.1238631E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1238634E+02-0.263E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1089877E-03 (-0.4308841E-01) number of electron 559.9999991 magnetization augmentation part 34.7725546 magnetization free energy = -0.670875206857E+03 energy without entropy= -0.670875206857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8788543E-03 (-0.1022631E-02) number of electron 559.9999991 magnetization augmentation part 34.7729218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 0.9470 free energy = -0.670876085711E+03 energy without entropy= -0.670876085711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3590760E-04 (-0.2568664E-04) number of electron 559.9999991 magnetization augmentation part 34.7729218 magnetization free energy = -0.670876049803E+03 energy without entropy= -0.670876049803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0332 2 -39.0354 3 -38.5039 4 -38.6824 5 -38.4127 6 -38.6171 7 -38.8125 8 -38.6292 9 -42.8573 10 -42.6586 11 -43.2579 12 -43.2983 13 -43.7443 14 -43.4732 15 -43.4139 16 -43.3416 17 -98.3781 18 -98.1769 19 -98.2503 20 -98.4707 21 -99.0145 22 -98.3988 23 -98.0675 24 -97.8772 25 -97.5368 26 -96.9655 27 -96.8149 28 -97.2926 29 -96.6829 30 -96.5283 31 -97.5833 32 -97.1509 33 -78.0859 34 -77.8018 35 -77.9141 36 -77.9252 37 -78.2517 38 -77.5900 39 -77.6888 40 -77.8067 41 -77.6020 42 -78.2846 43 -78.0426 44 -78.4167 45 -78.0546 46 -77.9138 47 -77.6428 48 -77.8868 49 -79.4599 50 -80.2265 51 -78.9290 52 -78.4946 53 -78.7602 54 -79.1912 55 -78.6976 56 -78.1596 57 -78.7418 58 -78.9032 59 -79.5210 60 -77.7747 61 -77.5660 62 -78.6907 63 -77.5914 64 -78.5109 65 -78.1175 66 -78.6748 67 -78.1305 68 -77.5083 69 -77.5579 70 -78.0061 71 -77.4627 72 -78.5901 73 -78.0555 74 -77.5796 75 -77.4476 76 -77.8168 77 -78.8624 78 -78.6006 79 -78.9782 80 -79.0391 81 -78.8656 82 -77.8989 83 -78.5163 84 -78.3685 85 -78.5967 86 -78.6674 87 -42.2785 88 -43.2855 89 -43.7314 90 -43.8811 91 -42.3576 92 -42.2872 93 -42.2211 94 -41.4059 95 -41.9169 96 -41.8527 97 -42.0330 98 -43.2705 99 -41.9547 100 -41.7434 101 -41.7936 102 -41.5690 103 -42.4762 104 -42.5264 105 -41.8007 106 -42.3095 107 -42.6306 108 -43.0880 109 -41.4402 110 -41.9957 111 -41.7470 112 -42.2544 113 -42.0333 114 -42.2940 115 -41.8590 116 -41.8652 117 -41.9068 118 -42.0252 119 -42.6938 120 -42.5918 121 -41.3089 122 -42.5902 123 -41.5819 124 -40.7715 125 -41.7831 126 -42.1265 127 -41.6423 128 -41.5776 129 -42.3689 130 -42.1834 E-fermi : -3.5868 XC(G=0): -4.1773 alpha+bet : -3.3226 Fermi energy: -3.5868049482 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7702 2.00000 2 -31.7604 2.00000 3 -31.5431 2.00000 4 -31.4039 2.00000 5 -31.3651 2.00000 6 -31.3298 2.00000 7 -31.2543 2.00000 8 -31.1528 2.00000 9 -27.4023 2.00000 10 -26.8455 2.00000 11 -26.7295 2.00000 12 -26.6993 2.00000 13 -26.6116 2.00000 14 -26.5845 2.00000 15 -26.3744 2.00000 16 -26.2570 2.00000 17 -24.8687 2.00000 18 -24.1308 2.00000 19 -24.0183 2.00000 20 -23.8468 2.00000 21 -23.8128 2.00000 22 -23.6450 2.00000 23 -23.6188 2.00000 24 -23.6180 2.00000 25 -23.5272 2.00000 26 -23.4459 2.00000 27 -23.4010 2.00000 28 -23.3242 2.00000 29 -23.3081 2.00000 30 -23.2698 2.00000 31 -23.2461 2.00000 32 -23.2402 2.00000 33 -23.1797 2.00000 34 -23.1672 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-.218E+02 -.566E+02 -.201E+02 0.167E+02 0.557E+01 0.257E+01 0.506E+01 -.455E-04 0.363E-03 0.376E-03 ----------------------------------------------------------------------------------------------- 0.407E+02 0.224E+02 -.346E+02 0.142E-12 0.252E-12 0.725E-11 -.409E+02 -.225E+02 0.346E+02 0.151E+00 -.672E-01 -.707E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18992 8.34423 3.82745 0.004763 0.005096 -0.028098 5.30829 7.88750 6.50477 -0.030033 0.000485 -0.036209 5.70430 13.12125 5.93023 -0.004714 -0.010689 0.008194 5.69341 2.81701 6.52980 -0.004024 0.003683 0.007831 0.11656 -0.03566 6.15648 -0.010760 0.013561 -0.009424 3.81297 0.15188 3.55104 -0.010286 -0.005312 -0.000229 2.84061 4.92267 4.15427 -0.011552 0.002869 0.019936 2.80148 11.08034 4.57798 0.003153 -0.008721 -0.009097 9.01178 12.20238 4.71704 0.020297 -0.008198 -0.002881 8.87256 4.00375 5.07118 0.025106 -0.005044 -0.008214 1.99605 13.14346 1.37317 -0.015438 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8.84620 0.167381 0.046466 0.023080 2.69400 7.37083 -0.23694 0.046032 -0.015905 0.041074 7.38879 11.00414 5.22598 -0.031869 0.008588 0.029548 7.36157 5.09513 5.87511 -0.047493 0.018139 -0.005933 2.29906 15.22309 9.31181 -0.159431 -0.098332 -0.159456 2.55965 1.72423 9.88195 0.009636 0.024360 0.128258 6.92449 11.32933 10.08814 0.004099 0.019366 -0.008913 7.22653 5.61732 8.42833 0.030283 -0.006570 -0.014601 0.53331 11.08739 6.13235 0.001077 0.035388 -0.024975 0.70677 5.16730 6.06889 -0.011164 0.022339 -0.060573 3.24228 7.48128 2.61409 -0.111335 -0.021852 -0.011313 4.43517 4.43949 1.26252 0.030272 0.009881 -0.020732 3.51032 11.88162 1.91917 0.064297 0.064984 0.055965 8.51887 4.71371 1.41776 0.103775 0.129086 0.077506 8.56075 9.96802 1.41711 0.059808 0.063995 0.032449 1.28296 5.42315 1.76993 -0.080979 -0.017948 0.060611 0.57736 11.79238 1.25770 -0.027788 -0.100035 0.039534 9.18897 7.06330 1.67032 0.066072 -0.024725 0.005425 1.35091 9.52842 1.73943 -0.107338 0.055499 -0.019807 4.08038 1.98876 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0.007063 7.43044 1.85730 4.32929 0.005398 0.016601 0.010094 7.55587 14.27976 3.80005 -0.009052 0.048660 0.048445 7.06933 2.87976 3.18244 0.002631 0.000180 0.024721 7.10051 13.09916 2.83497 0.076017 0.051170 0.081760 6.08128 -0.01439 7.51513 0.034582 0.013459 -0.029016 4.55174 -0.16875 7.31433 -0.035829 -0.011220 -0.004357 ----------------------------------------------------------------------------------- total drift: -0.039564 -0.180850 -0.010735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3411399154 eV energy without entropy= -680.3411399154 energy(sigma->0) = -680.34113992 d Force = 0.6079749E-03[ 0.578E-03, 0.638E-03] d Energy = 0.9002107E-03-0.292E-03 d Force = 0.5943933E+01[ 0.595E+01, 0.594E+01] d Ewald = 0.5943937E+01-0.377E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6184746E-02 (-0.7042400E-01) number of electron 559.9999990 magnetization augmentation part 34.7793074 magnetization free energy = -0.670882270457E+03 energy without entropy= -0.670882270457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1419587E-02 (-0.1802447E-02) number of electron 559.9999990 magnetization augmentation part 34.7767332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 1.0179 free energy = -0.670883690043E+03 energy without entropy= -0.670883690043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1466538E-03 (-0.6843968E-04) number of electron 559.9999990 magnetization augmentation part 34.7780935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 1.0348 1.9389 free energy = -0.670883543390E+03 energy without entropy= -0.670883543390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3626468E-05 (-0.4141882E-04) number of electron 559.9999990 magnetization augmentation part 34.7780935 magnetization free energy = -0.670883539763E+03 energy without entropy= -0.670883539763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0344 2 -39.0354 3 -38.5033 4 -38.6920 5 -38.4149 6 -38.6227 7 -38.8145 8 -38.6288 9 -42.8562 10 -42.6649 11 -43.2628 12 -43.2992 13 -43.7459 14 -43.4682 15 -43.4154 16 -43.3423 17 -98.3767 18 -98.1738 19 -98.2467 20 -98.4781 21 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-42.5312 105 -41.8004 106 -42.2960 107 -42.6218 108 -43.0810 109 -41.4385 110 -42.0005 111 -41.7453 112 -42.2708 113 -42.0317 114 -42.2767 115 -41.8693 116 -41.8728 117 -41.9067 118 -42.0483 119 -42.7038 120 -42.6119 121 -41.2814 122 -42.6059 123 -41.5585 124 -40.7750 125 -41.7886 126 -42.1060 127 -41.6558 128 -41.6021 129 -42.3677 130 -42.1862 E-fermi : -3.5845 XC(G=0): -4.1772 alpha+bet : -3.3226 Fermi energy: -3.5844965155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7712 2.00000 2 -31.7606 2.00000 3 -31.5452 2.00000 4 -31.4134 2.00000 5 -31.3647 2.00000 6 -31.3353 2.00000 7 -31.2538 2.00000 8 -31.1551 2.00000 9 -27.4113 2.00000 10 -26.8428 2.00000 11 -26.7296 2.00000 12 -26.7087 2.00000 13 -26.6264 2.00000 14 -26.5854 2.00000 15 -26.3821 2.00000 16 -26.2667 2.00000 17 -24.8679 2.00000 18 -24.1250 2.00000 19 -24.0041 2.00000 20 -23.8583 2.00000 21 -23.8188 2.00000 22 -23.6515 2.00000 23 -23.6178 2.00000 24 -23.6165 2.00000 25 -23.5235 2.00000 26 -23.4516 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0.489E+01 0.200E+01 0.517E+01 0.839E-03 0.813E-03 0.128E-02 -.629E+02 0.935E+01 -.491E+02 0.702E+02 -.107E+02 0.455E+02 -.728E+01 0.141E+01 0.355E+01 -.444E-03 0.151E-02 0.257E-03 0.509E+02 0.174E+02 -.218E+02 -.565E+02 -.200E+02 0.168E+02 0.556E+01 0.257E+01 0.505E+01 0.376E-03 0.142E-02 0.588E-03 ----------------------------------------------------------------------------------------------- 0.404E+02 0.221E+02 -.343E+02 -.568E-13 0.909E-12 -.494E-11 -.404E+02 -.223E+02 0.342E+02 -.195E-01 0.412E-02 0.772E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19036 8.34379 3.82751 0.005731 0.005057 -0.029244 5.30906 7.88726 6.50546 -0.030361 0.001569 -0.036021 5.70349 13.12110 5.93020 -0.007276 -0.013117 0.006698 5.69350 2.81735 6.53029 -0.003367 0.000436 0.005412 0.11637 -0.03555 6.15655 -0.009920 0.013411 -0.007228 3.81321 0.15279 3.55136 -0.010015 -0.005977 0.000105 2.84172 4.92327 4.15468 -0.009953 0.004427 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0.029170 0.007596 2.93640 14.50377 6.35144 -0.010852 -0.011430 0.000576 2.66870 2.04902 6.44874 0.026376 -0.003825 0.005289 6.67892 -0.01250 5.02743 0.001666 0.020556 -0.003774 0.63806 0.08709 3.10268 0.010567 -0.029102 0.011875 5.90129 6.13504 3.45424 -0.016199 -0.023455 0.022743 5.24351 9.50154 3.68078 0.033171 0.023889 -0.005626 4.23439 11.87395 8.86503 0.006637 -0.004158 -0.012747 4.66122 4.65455 8.91494 0.026309 -0.030999 0.023304 8.91182 11.99709 8.32623 0.009473 0.020912 0.007954 9.37962 3.79524 8.60927 -0.036716 -0.047821 -0.000171 7.08146 13.61602 8.23988 0.012659 0.012962 0.025165 7.39327 2.31065 8.67394 -0.015387 -0.009782 -0.033204 9.36517 14.41327 8.45560 -0.009736 0.006125 0.000339 0.10841 1.45712 8.42317 0.027090 0.043755 -0.018871 5.24520 9.64230 8.84342 -0.007314 -0.013474 -0.019121 3.55093 6.79649 8.47241 0.004509 -0.022181 -0.020800 2.84485 9.91727 8.49856 0.042387 0.045058 -0.010800 2.31358 4.73314 8.27482 -0.028688 0.013455 -0.026600 8.59500 13.43124 6.36865 0.013183 0.015080 0.020047 8.62399 2.62094 6.59237 -0.034276 -0.028014 0.063863 4.41774 10.63526 6.77434 0.008317 -0.009729 0.019435 4.07102 5.29744 6.63775 0.011541 -0.033346 -0.023058 0.48808 7.45174 8.84634 0.100640 0.014871 -0.003548 2.69519 7.37029 -0.23584 0.019559 -0.024085 0.035679 7.38786 11.00435 5.22666 -0.028910 0.017506 0.009629 7.36185 5.09585 5.87515 -0.014394 -0.002293 0.025922 2.29778 15.22192 9.31074 -0.053464 -0.032269 -0.079871 2.55873 1.72395 9.88436 -0.030648 -0.021310 0.060515 6.92436 11.32929 10.08781 -0.011449 0.026991 0.008042 7.22646 5.61795 8.42877 0.003737 -0.007467 -0.016624 0.53310 11.08761 6.13210 -0.002663 0.005365 -0.025070 0.70755 5.16695 6.06878 0.005492 0.000151 -0.011656 3.24205 7.48153 2.61429 -0.078259 -0.018244 -0.001623 4.43609 4.44007 1.26113 0.026755 -0.001032 -0.006602 3.51029 11.88288 1.91917 0.036152 0.034484 0.038732 8.52076 4.71391 1.41928 0.044791 0.071093 0.035699 8.56132 9.96783 1.41670 0.025641 0.055816 0.031159 1.28316 5.42286 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6.37782 5.25231 8.78454 -0.033178 0.014567 -0.000131 0.37084 10.12057 6.09253 -0.016659 -0.000131 0.020471 0.82329 6.12495 5.87420 -0.039035 -0.018230 0.010201 0.23227 11.35059 7.05080 -0.005660 0.004241 -0.016945 1.18791 5.01121 6.92044 -0.004526 -0.056135 0.018481 3.69041 8.26667 3.03589 0.023707 -0.068383 0.022631 3.97863 6.83431 2.51210 0.034193 0.053915 0.053223 7.60795 1.92904 0.81672 -0.011690 -0.020358 -0.016780 7.74019 0.67144 -0.07050 -0.007604 0.041714 -0.022888 5.10724 -0.77365 9.29876 -0.031029 -0.006750 -0.015075 3.87758 -1.47539 9.98103 0.034380 0.013415 -0.011845 1.44086 2.57222 4.95385 -0.019104 0.034202 -0.000146 1.71924 13.66896 4.82666 -0.001442 0.014677 0.006690 0.61871 2.09940 3.70508 0.013432 0.019615 0.007136 0.78796 14.31061 3.74837 0.016314 -0.004652 -0.021922 6.22314 7.48994 0.43564 -0.056152 0.000130 -0.033129 5.35115 9.17745 1.58801 0.021225 -0.020473 -0.040673 7.66560 6.89415 0.39446 0.018804 -0.019572 0.019779 6.19385 9.61618 0.37658 -0.071518 -0.022216 -0.031299 0.55026 1.31196 0.20733 -0.032463 0.003085 -0.007909 0.03267 14.47200 0.53958 0.009918 0.004613 -0.038397 2.13949 1.35301 0.36843 0.016778 0.023721 0.004175 1.23562 15.47547 0.20068 -0.004085 -0.024707 0.005123 7.43037 1.85805 4.32952 0.004236 0.017674 0.006587 7.55550 14.28064 3.80024 0.007898 -0.032431 0.024482 7.06922 2.88050 3.18303 -0.009975 0.001050 -0.001162 7.10088 13.09949 2.83566 0.024833 0.030121 0.029661 6.08061 -0.01578 7.51402 0.010317 0.018254 -0.016284 4.55044 -0.16839 7.31419 -0.031747 -0.008661 0.000465 ----------------------------------------------------------------------------------- total drift: -0.002262 -0.175477 0.002120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3482408629 eV energy without entropy= -680.3482408629 energy(sigma->0) = -680.34824086 d Force = 0.6865070E-02[ 0.471E-02, 0.902E-02] d Energy = 0.7100948E-02-0.236E-03 d Force =-0.6986169E+00[-0.699E+00,-0.698E+00] d Ewald =-0.6986311E+00 0.142E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007101 1 .order -0.006865 -0.009015 -0.004715 (g-gl).g = 0.185E-01 g.g = 0.405E-01 gl.gl = 0.487E-01 g(Force) = 0.405E-01 g(Stress)= 0.000E+00 ortho = 0.778E-02 gamma = 0.37986 trial = 0.20743 opt step = 0.43484 (harmonic = 0.43484) maximal distance =0.01572619 next E = -680.350589 (d E = -0.00945) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1903580E-02 (-0.8571097E-01) number of electron 559.9999989 magnetization augmentation part 34.7856560 magnetization free energy = -0.670885446969E+03 energy without entropy= -0.670885446969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1838656E-02 (-0.2289397E-02) number of electron 559.9999989 magnetization augmentation part 34.7826497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 1.0074 free energy = -0.670887285626E+03 energy without entropy= -0.670887285626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2156554E-03 (-0.8170456E-04) number of electron 559.9999989 magnetization augmentation part 34.7841151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.0114 1.9644 free energy = -0.670887069970E+03 energy without entropy= -0.670887069970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1823903E-04 (-0.5548488E-04) number of electron 559.9999989 magnetization augmentation part 34.7841151 magnetization free energy = -0.670887051731E+03 energy without entropy= -0.670887051731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0337 2 -39.0346 3 -38.5005 4 -38.7023 5 -38.4147 6 -38.6264 7 -38.8163 8 -38.6260 9 -42.8531 10 -42.6719 11 -43.2662 12 -43.2996 13 -43.7462 14 -43.4645 15 -43.4182 16 -43.3402 17 -98.3729 18 -98.1729 19 -98.2414 20 -98.4860 21 -98.9956 22 -98.3832 23 -98.0686 24 -97.8632 25 -97.5336 26 -96.9692 27 -96.8183 28 -97.3020 29 -96.6951 30 -96.5286 31 -97.5843 32 -97.1473 33 -78.0690 34 -77.8414 35 -77.9071 36 -77.9260 37 -78.2474 38 -77.6144 39 -77.6887 40 -77.7702 41 -77.5899 42 -78.2587 43 -78.0542 44 -78.4201 45 -78.0477 46 -77.9382 47 -77.6309 48 -77.9132 49 -79.4513 50 -80.2226 51 -78.9238 52 -78.5076 53 -78.7800 54 -79.2001 55 -78.7009 56 -78.1736 57 -78.7375 58 -78.9061 59 -79.5162 60 -77.7633 61 -77.5632 62 -78.6913 63 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-3.55601 Kinetic 10178.35163 10202.56243 10316.92476 -51.12231 -21.94184 -62.68721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97558 -10.74281 -8.23929 0.32700 0.17638 0.57681 ------------------------------------------------------------------------------------- Total -4.46835 -4.43479 -2.77664 -2.67531 0.25280 0.11615 in kB -2.01906 -2.00390 -1.25465 -1.20886 0.11423 0.05249 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19084 8.34332 3.82757 0.004379 0.006970 -0.031241 5.30991 7.88701 6.50622 -0.030637 0.003269 -0.035761 5.70261 13.12094 5.93016 -0.003866 -0.016876 0.005505 5.69361 2.81773 6.53084 -0.001367 -0.001545 0.001928 0.11616 -0.03543 6.15664 -0.008268 0.014200 -0.004057 3.81347 0.15378 3.55171 -0.011001 -0.008873 0.000113 2.84293 4.92393 4.15514 -0.011493 0.004511 0.019597 2.80014 11.07884 4.57734 0.002431 -0.010631 -0.011082 9.01077 12.20285 4.71660 0.015868 -0.016329 -0.001164 8.87449 4.00377 5.07316 0.014045 0.002309 -0.023504 1.99453 13.14629 1.37447 -0.038001 -0.013173 -0.018432 1.68197 2.84965 8.51547 0.010799 0.001904 0.022297 1.58209 7.60845 1.47237 0.027582 0.000366 -0.035294 2.18889 8.14745 8.06575 -0.027027 -0.041778 0.012352 6.46869 4.98348 1.39223 -0.019650 -0.068089 0.034566 5.78181 12.87674 9.49762 0.019189 -0.012480 0.013869 8.53452 13.36565 7.86947 -0.018545 -0.029408 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----------------------------------------------------------------------------------- total drift: -0.012525 -0.192230 0.002943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3513253897 eV energy without entropy= -680.3513253897 energy(sigma->0) = -680.35132539 d Force = 0.2691161E-02[ 0.213E-03, 0.517E-02] d Energy = 0.3084527E-02-0.393E-03 d Force =-0.7671500E+00[-0.768E+00,-0.767E+00] d Ewald =-0.7671651E+00 0.151E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4308971E-02 (-0.4782969E-01) number of electron 559.9999989 magnetization augmentation part 34.7889969 magnetization free energy = -0.670891378942E+03 energy without entropy= -0.670891378942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1071906E-02 (-0.1313491E-02) number of electron 559.9999989 magnetization augmentation part 34.7872187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 1.0163 free energy = -0.670892450848E+03 energy without entropy= -0.670892450848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9621122E-04 (-0.4172782E-04) number of electron 559.9999989 magnetization augmentation part 34.7872187 magnetization free energy = -0.670892354637E+03 energy without entropy= -0.670892354637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0336 2 -39.0346 3 -38.4992 4 -38.7018 5 -38.4133 6 -38.6256 7 -38.8161 8 -38.6248 9 -42.8523 10 -42.6725 11 -43.2656 12 -43.3043 13 -43.7462 14 -43.4672 15 -43.4208 16 -43.3393 17 -98.3704 18 -98.1753 19 -98.2392 20 -98.4868 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101762.63702100955.90916************ 673.14977 -53.84259 576.72063 Hartree110854.44074110171.40286************ 392.47892 -43.76674 312.40389 E(xc) -2506.10576 -2506.31233 -2507.41626 0.80551 0.60769 1.81265 Local ************************206662.37758 -1021.31519 122.05490 -826.25170 n-local -668.80554 -676.96873 -681.62174 5.59634 -1.75179 1.26876 augment 154.92760 155.73106 165.44780 -2.72091 -1.11134 -3.56557 Kinetic 10178.40617 10202.98672 10317.72957 -51.01022 -21.98705 -62.88080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97891 -10.74588 -8.24028 0.32426 0.17681 0.57610 ------------------------------------------------------------------------------------- Total -4.26692 -3.97148 -2.52783 -2.69152 0.37989 0.08397 in kB -1.92804 -1.79455 -1.14222 -1.21618 0.17166 0.03794 external pressure = -1.62 kB Pullay stress = 0.00 kB VOLUME and 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1.31405 0.20752 0.062004 -0.052174 -0.047110 0.03258 14.47161 0.53266 -0.031195 0.003108 -0.027886 2.14103 1.35385 0.36783 -0.034680 -0.013536 -0.033100 1.23608 15.47531 0.20006 -0.001507 -0.005959 0.003533 7.43028 1.85966 4.32997 0.002444 0.012090 0.003766 7.55513 14.28080 3.80057 0.015640 -0.072067 0.011394 7.06874 2.88188 3.18377 -0.018213 0.000261 -0.019530 7.10116 13.10019 2.83658 -0.029075 0.007633 -0.025394 6.07917 -0.01805 7.51195 -0.016719 0.023869 -0.002931 4.54771 -0.16779 7.31399 -0.020671 -0.004906 0.007193 ----------------------------------------------------------------------------------- total drift: -0.028565 -0.159614 0.026909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3562220252 eV energy without entropy= -680.3562220252 energy(sigma->0) = -680.35622203 d Force = 0.4766801E-02[ 0.385E-02, 0.568E-02] d Energy = 0.4896635E-02-0.130E-03 d Force =-0.2747714E+01[-0.274E+01,-0.275E+01] d Ewald =-0.2747708E+01-0.559E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004897 1 .order -0.004767 -0.005685 -0.003849 (g-gl).g = 0.249E-01 g.g = 0.219E-01 gl.gl = 0.405E-01 g(Force) = 0.219E-01 g(Stress)= 0.000E+00 ortho = 0.938E-03 gamma = 0.61386 trial = 0.25291 opt step = 0.78309 (harmonic = 0.78309) maximal distance =0.02231826 next E = -680.360126 (d E = -0.00880) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7401998E-03 (-0.2079409E+00) number of electron 559.9999987 magnetization augmentation part 34.7976231 magnetization free energy = -0.670893191048E+03 energy without entropy= -0.670893191048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4258521E-02 (-0.5422145E-02) number of electron 559.9999987 magnetization augmentation part 34.7944760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.0629 free energy = -0.670897449569E+03 energy without entropy= -0.670897449569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4210265E-03 (-0.1828334E-03) number of electron 559.9999987 magnetization augmentation part 34.7962272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 1.0469 1.8763 free energy = -0.670897028543E+03 energy without entropy= -0.670897028543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4109179E-04 (-0.1137602E-03) number of electron 559.9999987 magnetization augmentation part 34.7972782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.2455 1.0049 1.0049 free energy = -0.670896987451E+03 energy without entropy= -0.670896987451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8391908E-05 (-0.2131840E-04) number of electron 559.9999987 magnetization augmentation part 34.7972782 magnetization free energy = -0.670896979059E+03 energy without entropy= -0.670896979059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0361 2 -39.0356 3 -38.4952 4 -38.6853 5 -38.4054 6 -38.6170 7 -38.8135 8 -38.6225 9 -42.8506 10 -42.6698 11 -43.2613 12 -43.3196 13 -43.7495 14 -43.4807 15 -43.4301 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0.027990 6.17833 9.61110 0.37200 -0.007996 0.039536 -0.061196 0.54952 1.31519 0.20707 0.107208 -0.074153 -0.061944 0.03192 14.47137 0.52637 -0.015466 -0.001200 -0.031058 2.14168 1.35428 0.36673 -0.014381 -0.003186 -0.019810 1.23639 15.47503 0.19959 0.006677 0.002174 0.003887 7.43026 1.86132 4.33040 -0.000806 -0.003776 0.007497 7.55521 14.27912 3.80084 -0.008287 0.032471 0.040928 7.06797 2.88309 3.18395 -0.007280 -0.003532 0.002101 7.10091 13.10088 2.83692 -0.022291 0.010581 -0.016723 6.07771 -0.01961 7.51015 -0.021819 0.025684 -0.003124 4.54498 -0.16738 7.31392 -0.006934 -0.000918 0.011093 ----------------------------------------------------------------------------------- total drift: -0.024669 -0.107321 0.059345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3599895430 eV energy without entropy= -680.3599895430 energy(sigma->0) = -680.35998954 d Force = 0.3757160E-02[-0.554E-03, 0.807E-02] d Energy = 0.3767518E-02-0.104E-04 d Force =-0.5730378E+01[-0.571E+01,-0.575E+01] d Ewald =-0.5730317E+01-0.611E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2353860E-02 (-0.1990584E-01) number of electron 559.9999986 magnetization augmentation part 34.7972350 magnetization free energy = -0.670899341311E+03 energy without entropy= -0.670899341311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4186748E-03 (-0.4657845E-03) number of electron 559.9999986 magnetization augmentation part 34.7972353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 0.9256 free energy = -0.670899759986E+03 energy without entropy= -0.670899759986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.2292425E-04 (-0.9338858E-05) number of electron 559.9999986 magnetization augmentation part 34.7972353 magnetization free energy = -0.670899737061E+03 energy without entropy= -0.670899737061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0364 2 -39.0359 3 -38.4937 4 -38.6831 5 -38.4036 6 -38.6155 7 -38.8135 8 -38.6219 9 -42.8495 10 -42.6684 11 -43.2608 12 -43.3200 13 -43.7492 14 -43.4820 15 -43.4304 16 -43.3338 17 -98.3596 18 -98.1661 19 -98.2298 20 -98.4951 21 -98.9876 22 -98.3799 23 -98.0742 24 -97.8456 25 -97.5363 26 -96.9681 27 -96.8066 28 -97.2938 29 -96.6799 30 -96.5238 31 -97.5889 32 -97.1470 33 -78.0641 34 -77.8415 35 -77.8974 36 -77.9801 37 -78.2419 38 -77.5511 39 -77.6562 40 -77.7817 41 -77.5679 42 -78.3089 43 -78.0476 44 -78.4269 45 -78.0448 46 -77.9071 47 -77.6252 48 -77.8921 49 -79.4781 50 -80.2240 51 -78.9163 52 -78.4981 53 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-0.011565 6.07721 -0.01998 7.50962 -0.021020 0.024660 -0.005218 4.54416 -0.16726 7.31394 -0.005356 -0.001464 0.009129 ----------------------------------------------------------------------------------- total drift: -0.018583 -0.115632 0.042806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3628551017 eV energy without entropy= -680.3628551017 energy(sigma->0) = -680.36285510 d Force = 0.2887586E-02[ 0.271E-02, 0.307E-02] d Energy = 0.2865559E-02 0.220E-04 d Force = 0.4323469E+00[ 0.436E+00, 0.429E+00] d Ewald = 0.4323476E+00-0.746E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002866 1 .order -0.002888 -0.003069 -0.002706 (g-gl).g = 0.460E-01 g.g = 0.437E-01 gl.gl = 0.219E-01 g(Force) = 0.437E-01 g(Stress)= 0.000E+00 ortho =-0.104E-02 gamma = 2.09951 trial = 0.07399 opt step = 0.29595 (harmonic = 0.62544) maximal distance =0.01874717 next E = -680.372962 (d E = -0.01297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2944439E-02 (-0.1784756E+00) number of electron 559.9999984 magnetization augmentation part 34.7990730 magnetization free energy = -0.670902704424E+03 energy without entropy= -0.670902704424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3436581E-02 (-0.4075612E-02) number of electron 559.9999984 magnetization augmentation part 34.7992443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.670906141005E+03 energy without entropy= -0.670906141005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2307500E-03 (-0.1035054E-03) number of electron 559.9999984 magnetization augmentation part 34.7992012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 1.0045 1.6647 free energy = -0.670905910255E+03 energy without entropy= -0.670905910255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3113881E-04 (-0.8648008E-04) number of electron 559.9999984 magnetization augmentation part 34.7992012 magnetization free energy = -0.670905879116E+03 energy without entropy= -0.670905879116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0377 2 -39.0361 3 -38.4908 4 -38.6805 5 -38.4011 6 -38.6156 7 -38.8135 8 -38.6221 9 -42.8465 10 -42.6640 11 -43.2621 12 -43.3195 13 -43.7460 14 -43.4824 15 -43.4289 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-4.1676 2.00000 272 -4.1609 2.00000 273 -4.1119 2.00000 274 -4.1104 2.00000 275 -4.0694 2.00000 276 -4.0153 2.00000 277 -3.9918 2.00000 278 -3.9563 2.00000 279 -3.9017 2.00000 280 -3.8267 2.00000 281 0.6300 0.00000 282 1.0221 0.00000 283 1.4593 0.00000 284 1.5915 0.00000 285 1.7045 0.00000 286 1.9386 0.00000 287 2.0375 0.00000 288 2.3091 0.00000 289 2.4921 0.00000 290 2.6352 0.00000 291 2.6591 0.00000 292 2.7761 0.00000 293 2.8359 0.00000 294 2.9046 0.00000 295 2.9464 0.00000 296 3.0054 0.00000 297 3.0788 0.00000 298 3.1298 0.00000 299 3.1543 0.00000 300 3.2142 0.00000 301 3.2331 0.00000 302 3.2566 0.00000 303 3.3014 0.00000 304 3.3406 0.00000 305 3.3454 0.00000 306 3.4027 0.00000 307 3.4631 0.00000 308 3.4822 0.00000 309 3.5197 0.00000 310 3.5871 0.00000 311 3.6080 0.00000 312 3.6370 0.00000 313 3.6651 0.00000 314 3.6876 0.00000 315 3.7040 0.00000 316 3.7496 0.00000 317 3.7659 0.00000 318 3.8082 0.00000 319 3.8431 0.00000 320 3.8911 0.00000 321 3.9113 0.00000 322 3.9435 0.00000 323 3.9995 0.00000 324 4.0571 0.00000 325 4.0799 0.00000 326 4.0996 0.00000 327 4.1254 0.00000 328 4.1665 0.00000 329 4.1715 0.00000 330 4.2326 0.00000 331 4.2484 0.00000 332 4.2743 0.00000 333 4.3078 0.00000 334 4.3255 0.00000 335 4.3480 0.00000 336 4.3685 0.00000 337 4.4084 0.00000 338 4.4190 0.00000 339 4.4296 0.00000 340 4.4478 0.00000 341 4.4704 0.00000 342 4.5125 0.00000 343 4.5163 0.00000 344 4.5595 0.00000 345 4.5735 0.00000 346 4.5853 0.00000 347 4.6237 0.00000 348 4.6444 0.00000 349 4.6792 0.00000 350 4.6884 0.00000 351 4.7047 0.00000 352 4.7313 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7738 2.00000 2 -31.7612 2.00000 3 -31.5441 2.00000 4 -31.4023 2.00000 5 -31.3576 2.00000 6 -31.3282 2.00000 7 -31.2410 2.00000 8 -31.1410 2.00000 9 -27.4431 2.00000 10 -26.8391 2.00000 11 -26.7379 2.00000 12 -26.7165 2.00000 13 -26.6598 2.00000 14 -26.5873 2.00000 15 -26.4155 2.00000 16 -26.3010 2.00000 17 -24.8545 2.00000 18 -24.1447 2.00000 19 -24.0406 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0.026313 0.026422 6.16943 9.60897 0.36826 -0.019169 0.026272 -0.060942 0.55104 1.31548 0.20566 0.038229 -0.033284 -0.029270 0.03093 14.47107 0.51854 0.008472 -0.006346 -0.032459 2.14222 1.35474 0.36515 0.011254 0.017985 0.002605 1.23685 15.47473 0.19909 0.010958 0.001748 0.006404 7.43023 1.86322 4.33101 -0.001357 -0.004091 0.008233 7.55519 14.27762 3.80173 -0.019616 0.098748 0.062318 7.06697 2.88446 3.18420 0.002678 -0.005520 0.017298 7.10030 13.10184 2.83709 -0.002667 0.014276 0.005918 6.07569 -0.02108 7.50801 -0.020652 0.021482 -0.010300 4.54169 -0.16691 7.31400 -0.001936 -0.001874 0.003228 ----------------------------------------------------------------------------------- total drift: 0.016943 -0.137676 -0.047527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3693140905 eV energy without entropy= -680.3693140905 energy(sigma->0) = -680.36931409 d Force = 0.6062683E-02[ 0.401E-02, 0.812E-02] d Energy = 0.6458989E-02-0.396E-03 d Force = 0.1341981E+01[ 0.138E+01, 0.131E+01] d Ewald = 0.1342010E+01-0.284E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1025034E-01 (-0.7194979E+00) number of electron 559.9999979 magnetization augmentation part 34.8021312 magnetization free energy = -0.670895659919E+03 energy without entropy= -0.670895659919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1446366E-01 (-0.1691381E-01) number of electron 559.9999979 magnetization augmentation part 34.8030303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.670910123574E+03 energy without entropy= -0.670910123574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1062858E-02 (-0.4202437E-03) number of electron 559.9999979 magnetization augmentation part 34.8025138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 0.9945 1.6640 free energy = -0.670909060716E+03 energy without entropy= -0.670909060716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1440221E-03 (-0.3879262E-03) number of electron 559.9999979 magnetization augmentation part 34.8019113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.9968 0.9414 0.9414 free energy = -0.670908916694E+03 energy without entropy= -0.670908916694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1540411E-04 (-0.6632538E-04) number of electron 559.9999979 magnetization augmentation part 34.8019113 magnetization free energy = -0.670908901290E+03 energy without entropy= -0.670908901290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0398 2 -39.0355 3 -38.4856 4 -38.6772 5 -38.3974 6 -38.6176 7 -38.8130 8 -38.6226 9 -42.8411 10 -42.6556 11 -43.2656 12 -43.3184 13 -43.7390 14 -43.4816 15 -43.4246 16 -43.3254 17 -98.3510 18 -98.1666 19 -98.2176 20 -98.4935 21 -98.9796 22 -98.3894 23 -98.0797 24 -97.8357 25 -97.5319 26 -96.9595 27 -96.8051 28 -97.2858 29 -96.6696 30 -96.5265 31 -97.5901 32 -97.1486 33 -78.0715 34 -77.8441 35 -77.8887 36 -77.9504 37 -78.2292 38 -77.6079 39 -77.6575 40 -77.7918 41 -77.5715 42 -78.3146 43 -78.0064 44 -78.4136 45 -78.0338 46 -77.8695 47 -77.6118 48 -77.8939 49 -79.5123 50 -80.2210 51 -78.8954 52 -78.4787 53 -78.7531 54 -79.2132 55 -78.7374 56 -78.1746 57 -78.7317 58 -78.9047 59 -79.5372 60 -77.8088 61 -77.5526 62 -78.6556 63 -77.5535 64 -78.4781 65 -78.1156 66 -78.6663 67 -78.1479 68 -77.5168 69 -77.5389 70 -78.0272 71 -77.4124 72 -78.5637 73 -78.0677 74 -77.5799 75 -77.4098 76 -77.8424 77 -78.8959 78 -78.6259 79 -78.9579 80 -78.9816 81 -78.9234 82 -77.8999 83 -78.5551 84 -78.3642 85 -78.6028 86 -78.6702 87 -42.3237 88 -43.3222 89 -43.6901 90 -43.8603 91 -42.3194 92 -42.2640 93 -42.2107 94 -41.4085 95 -41.9356 96 -41.8907 97 -42.0294 98 -43.2349 99 -42.0042 100 -41.7805 101 -41.8348 102 -41.5731 103 -42.4592 104 -42.5237 105 -41.7932 106 -42.3109 107 -42.6472 108 -43.1051 109 -41.4731 110 -42.0162 111 -41.7679 112 -42.2905 113 -42.0754 114 -42.2904 115 -41.8865 116 -41.8472 117 -41.9048 118 -42.1136 119 -42.6178 120 -42.6723 121 -41.3029 122 -42.6273 123 -41.5790 124 -40.8089 125 -41.7844 126 -42.1708 127 -41.6513 128 -41.6000 129 -42.3530 130 -42.1708 E-fermi : -3.5637 XC(G=0): -4.1758 alpha+bet : -3.3226 Fermi energy: -3.5636546931 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7755 2.00000 2 -31.7607 2.00000 3 -31.5436 2.00000 4 -31.3992 2.00000 5 -31.3581 2.00000 6 -31.3301 2.00000 7 -31.2359 2.00000 8 -31.1373 2.00000 9 -27.4386 2.00000 10 -26.8413 2.00000 11 -26.7395 2.00000 12 -26.7132 2.00000 13 -26.6606 2.00000 14 -26.5825 2.00000 15 -26.4272 2.00000 16 -26.3058 2.00000 17 -24.8449 2.00000 18 -24.1675 2.00000 19 -24.0821 2.00000 20 -23.8606 2.00000 21 -23.8011 2.00000 22 -23.6629 2.00000 23 -23.6187 2.00000 24 -23.6006 2.00000 25 -23.5125 2.00000 26 -23.4559 2.00000 27 -23.3995 2.00000 28 -23.3703 2.00000 29 -23.3363 2.00000 30 -23.2933 2.00000 31 -23.2438 2.00000 32 -23.2393 2.00000 33 -23.2020 2.00000 34 -23.1836 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2.00000 85 -14.8430 2.00000 86 -14.8401 2.00000 87 -14.8265 2.00000 88 -14.8159 2.00000 89 -14.7906 2.00000 90 -14.7521 2.00000 91 -14.7357 2.00000 92 -14.6872 2.00000 93 -14.6350 2.00000 94 -14.6012 2.00000 95 -13.0307 2.00000 96 -12.8034 2.00000 97 -12.7167 2.00000 98 -12.6441 2.00000 99 -12.5738 2.00000 100 -12.4259 2.00000 101 -12.2561 2.00000 102 -12.1726 2.00000 103 -11.9294 2.00000 104 -11.8809 2.00000 105 -11.7959 2.00000 106 -11.7305 2.00000 107 -11.5274 2.00000 108 -11.4791 2.00000 109 -11.4782 2.00000 110 -11.4044 2.00000 111 -11.3311 2.00000 112 -11.2561 2.00000 113 -11.1923 2.00000 114 -11.0939 2.00000 115 -11.0708 2.00000 116 -11.0595 2.00000 117 -10.9916 2.00000 118 -10.9663 2.00000 119 -10.9203 2.00000 120 -10.8972 2.00000 121 -10.8271 2.00000 122 -10.8110 2.00000 123 -10.7606 2.00000 124 -10.5525 2.00000 125 -10.5050 2.00000 126 -10.4498 2.00000 127 -10.3730 2.00000 128 -10.3664 2.00000 129 -10.3096 2.00000 130 -10.2641 2.00000 131 -10.1975 2.00000 132 -10.0544 2.00000 133 -9.9368 2.00000 134 -9.8993 2.00000 135 -9.8486 2.00000 136 -9.7452 2.00000 137 -9.7146 2.00000 138 -9.6909 2.00000 139 -9.6549 2.00000 140 -9.5509 2.00000 141 -9.5033 2.00000 142 -9.4437 2.00000 143 -9.4302 2.00000 144 -9.3414 2.00000 145 -9.3265 2.00000 146 -9.2903 2.00000 147 -9.2426 2.00000 148 -9.2203 2.00000 149 -9.1584 2.00000 150 -9.1062 2.00000 151 -9.1018 2.00000 152 -9.0785 2.00000 153 -9.0035 2.00000 154 -8.9274 2.00000 155 -8.8765 2.00000 156 -8.8548 2.00000 157 -8.7157 2.00000 158 -8.6032 2.00000 159 -8.4469 2.00000 160 -8.3762 2.00000 161 -8.2679 2.00000 162 -8.1587 2.00000 163 -8.0577 2.00000 164 -7.9895 2.00000 165 -7.9402 2.00000 166 -7.8427 2.00000 167 -7.6730 2.00000 168 -7.5198 2.00000 169 -7.5023 2.00000 170 -7.3959 2.00000 171 -7.3212 2.00000 172 -7.2662 2.00000 173 -7.1970 2.00000 174 -7.1725 2.00000 175 -7.1068 2.00000 176 -7.0399 2.00000 177 -7.0300 2.00000 178 -7.0013 2.00000 179 -6.9486 2.00000 180 -6.9171 2.00000 181 -6.8583 2.00000 182 -6.8442 2.00000 183 -6.7872 2.00000 184 -6.7630 2.00000 185 -6.7393 2.00000 186 -6.7008 2.00000 187 -6.6605 2.00000 188 -6.6350 2.00000 189 -6.5850 2.00000 190 -6.5569 2.00000 191 -6.5355 2.00000 192 -6.5326 2.00000 193 -6.4969 2.00000 194 -6.4827 2.00000 195 -6.4446 2.00000 196 -6.4084 2.00000 197 -6.3959 2.00000 198 -6.3791 2.00000 199 -6.3640 2.00000 200 -6.3308 2.00000 201 -6.3014 2.00000 202 -6.2607 2.00000 203 -6.2186 2.00000 204 -6.1879 2.00000 205 -6.1698 2.00000 206 -6.1530 2.00000 207 -6.1423 2.00000 208 -6.1269 2.00000 209 -6.0522 2.00000 210 -6.0157 2.00000 211 -5.9944 2.00000 212 -5.9752 2.00000 213 -5.9627 2.00000 214 -5.9300 2.00000 215 -5.9152 2.00000 216 -5.8964 2.00000 217 -5.8540 2.00000 218 -5.8133 2.00000 219 -5.7564 2.00000 220 -5.7383 2.00000 221 -5.7196 2.00000 222 -5.6810 2.00000 223 -5.6603 2.00000 224 -5.6343 2.00000 225 -5.6118 2.00000 226 -5.5964 2.00000 227 -5.5527 2.00000 228 -5.5298 2.00000 229 -5.4969 2.00000 230 -5.4509 2.00000 231 -5.4498 2.00000 232 -5.4212 2.00000 233 -5.3789 2.00000 234 -5.2594 2.00000 235 -5.2222 2.00000 236 -5.1892 2.00000 237 -5.1484 2.00000 238 -5.1238 2.00000 239 -5.1024 2.00000 240 -5.0559 2.00000 241 -5.0310 2.00000 242 -4.9894 2.00000 243 -4.9193 2.00000 244 -4.8818 2.00000 245 -4.8638 2.00000 246 -4.8419 2.00000 247 -4.7828 2.00000 248 -4.7362 2.00000 249 -4.7257 2.00000 250 -4.6713 2.00000 251 -4.6262 2.00000 252 -4.6132 2.00000 253 -4.5772 2.00000 254 -4.5631 2.00000 255 -4.5217 2.00000 256 -4.5195 2.00000 257 -4.4910 2.00000 258 -4.4781 2.00000 259 -4.4660 2.00000 260 -4.4369 2.00000 261 -4.4195 2.00000 262 -4.4131 2.00000 263 -4.3950 2.00000 264 -4.3811 2.00000 265 -4.3402 2.00000 266 -4.3260 2.00000 267 -4.2720 2.00000 268 -4.2468 2.00000 269 -4.2317 2.00000 270 -4.2165 2.00000 271 -4.1699 2.00000 272 -4.1597 2.00000 273 -4.1158 2.00000 274 -4.1105 2.00000 275 -4.0710 2.00000 276 -4.0162 2.00000 277 -3.9842 2.00000 278 -3.9613 2.00000 279 -3.8963 2.00000 280 -3.8197 2.00000 281 0.6334 0.00000 282 1.0235 0.00000 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-.224E+02 -.569E+02 -.197E+02 0.174E+02 0.561E+01 0.254E+01 0.498E+01 0.126E-03 0.118E-02 0.150E-02 ----------------------------------------------------------------------------------------------- 0.380E+02 0.196E+02 -.300E+02 0.112E-11 -.178E-13 0.644E-11 -.379E+02 -.195E+02 0.300E+02 0.162E-01 -.300E-02 -.148E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19443 8.34127 3.82351 -0.008971 -0.000182 -0.003982 5.31082 7.88589 6.50558 -0.021976 0.004195 -0.036789 5.69630 13.11754 5.93064 -0.000075 -0.005161 0.012744 5.69448 2.81980 6.53471 0.015525 -0.002213 -0.001423 0.11355 -0.03251 6.15672 -0.005420 0.018403 0.003731 3.81362 0.15884 3.55396 -0.002655 -0.007073 0.003524 2.84908 4.92854 4.16109 -0.004782 -0.006288 0.026320 2.79601 11.07233 4.57364 0.003872 -0.013064 -0.006308 9.00965 12.20225 4.71523 -0.008430 0.015800 0.034325 8.88205 4.00391 5.07641 -0.058508 -0.007020 0.008173 1.98502 13.15246 1.37695 0.033610 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0.009422 0.003813 -0.000096 5.90166 6.13138 3.45618 -0.016273 -0.021604 0.007517 5.25077 9.50695 3.67784 0.010201 -0.017346 -0.030667 4.23430 11.87197 8.85937 0.039068 0.089362 0.013910 4.66521 4.65641 8.93268 -0.123599 0.067333 -0.067387 8.90934 11.99972 8.32629 -0.010539 -0.016742 -0.002056 9.37890 3.80102 8.61096 0.005946 0.074078 0.061347 7.07734 13.61792 8.24449 0.011783 -0.018582 -0.027929 7.39432 2.31771 8.67294 -0.138341 -0.022461 0.158141 9.35740 14.41496 8.45414 0.036213 0.071203 0.045361 0.11321 1.46879 8.42128 0.065351 -0.057896 0.090024 5.23897 9.63811 8.83714 0.046769 -0.037433 0.050339 3.55352 6.79684 8.47082 -0.000229 0.107186 0.049699 2.84036 9.92158 8.49473 -0.014113 -0.046357 -0.003351 2.31233 4.73698 8.27989 0.072670 -0.000875 0.039878 8.59458 13.43345 6.36884 -0.038671 -0.008310 -0.004326 8.61745 2.61977 6.59995 0.019531 0.060042 -0.001884 4.41475 10.62839 6.77226 0.014600 0.059826 -0.071175 4.07523 5.28821 6.64722 0.035574 -0.031347 0.058820 0.49855 7.43896 8.84365 -0.044985 0.003658 -0.000980 2.70714 7.36136 -0.22244 0.101129 0.038105 -0.033430 7.37627 11.01076 5.23139 0.000689 0.031861 -0.001406 7.36673 5.09855 5.88207 -0.038769 0.018001 -0.091241 2.29641 15.21882 9.30626 -0.122603 -0.030473 0.020846 2.54282 1.71553 9.90502 0.144421 0.170410 0.216527 6.91846 11.33241 10.08952 -0.002872 -0.083358 0.003731 7.22275 5.62227 8.43021 -0.017569 0.029626 -0.005352 0.53017 11.08674 6.12748 -0.004238 0.033113 0.029378 0.71708 5.15991 6.07322 -0.049748 0.021695 -0.080944 3.23691 7.48128 2.61815 0.086493 0.020052 0.065012 4.44673 4.44709 1.24640 -0.023895 0.008791 -0.043247 3.50901 11.89025 1.92172 -0.153580 -0.100583 -0.058256 8.53066 4.71643 1.42737 -0.107492 -0.033266 -0.082349 8.55987 9.97046 1.41484 -0.093774 -0.005680 0.008791 1.28765 5.41839 1.79207 0.155706 -0.039081 -0.050572 0.57406 11.78662 1.26483 0.074301 0.094330 0.000363 9.20002 7.05731 1.66749 0.056311 0.079854 0.030397 1.33757 9.52558 1.74470 0.047520 0.000433 0.043791 4.08518 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0.026652 -0.018023 1.19052 4.99551 6.92564 0.041988 -0.012720 0.054304 3.70119 8.25605 3.04021 -0.070148 0.057696 0.055355 3.98098 6.84357 2.51791 0.012430 -0.086936 -0.010838 7.61134 1.93099 0.81272 -0.014476 0.034711 0.030693 7.74138 0.69998 -0.10120 0.024594 0.029391 -0.038041 5.09580 -0.78214 9.29362 0.062049 -0.022628 -0.008477 3.87784 -1.47827 9.97937 -0.002331 -0.045260 0.027889 1.44117 2.58050 4.95306 0.045112 -0.006349 0.063192 1.71943 13.67056 4.82570 0.067952 0.044421 0.084264 0.62706 2.10118 3.70431 -0.001183 0.018918 0.006910 0.78832 14.31363 3.74825 0.022721 -0.007426 -0.005434 6.21969 7.48646 0.43141 0.023714 0.094475 -0.010331 5.33411 9.15804 1.58001 0.006406 -0.010371 0.031719 7.68237 6.89173 0.40303 -0.157856 0.043054 0.022039 6.15607 9.60576 0.36265 -0.039462 -0.000788 -0.060425 0.55333 1.31590 0.20355 -0.067765 0.027929 0.018626 0.02945 14.47061 0.50681 0.051688 -0.015519 -0.036491 2.14304 1.35544 0.36279 0.049383 0.048265 0.034021 1.23755 15.47429 0.19835 0.017359 -0.000983 0.008580 7.43018 1.86606 4.33192 -0.002218 -0.005548 0.007562 7.55517 14.27537 3.80306 -0.036367 0.197496 0.093519 7.06547 2.88651 3.18457 0.017245 -0.008680 0.037732 7.09938 13.10329 2.83733 0.025280 0.017967 0.037754 6.07266 -0.02328 7.50478 -0.020250 0.013524 -0.023023 4.53675 -0.16621 7.31411 0.005735 -0.004360 -0.009879 ----------------------------------------------------------------------------------- total drift: 0.067396 0.015889 -0.034615 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3729439581 eV energy without entropy= -680.3729439581 energy(sigma->0) = -680.37294396 d Force = 0.2888579E-02[-0.224E-02, 0.801E-02] d Energy = 0.3629868E-02-0.741E-03 d Force = 0.2884514E+01[ 0.302E+01, 0.275E+01] d Ewald = 0.2884955E+01-0.441E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4044949E-02 (-0.1049369E+00) number of electron 559.9999977 magnetization augmentation part 34.7976939 magnetization free energy = -0.670912961643E+03 energy without entropy= -0.670912961643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2189909E-02 (-0.2516957E-02) number of electron 559.9999977 magnetization augmentation part 34.8003133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 0.9214 free energy = -0.670915151552E+03 energy without entropy= -0.670915151552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1503295E-03 (-0.5538534E-04) number of electron 559.9999977 magnetization augmentation part 34.7992322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 1.0105 2.0507 free energy = -0.670915001223E+03 energy without entropy= -0.670915001223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3205876E-04 (-0.6904335E-04) number of electron 559.9999977 magnetization augmentation part 34.7992322 magnetization free energy = -0.670915033281E+03 energy without entropy= -0.670915033281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0402 2 -39.0345 3 -38.4817 4 -38.6798 5 -38.3988 6 -38.6204 7 -38.8136 8 -38.6208 9 -42.8358 10 -42.6562 11 -43.2643 12 -43.3204 13 -43.7357 14 -43.4770 15 -43.4195 16 -43.3225 17 -98.3493 18 -98.1738 19 -98.2184 20 -98.4923 21 -98.9832 22 -98.3935 23 -98.0831 24 -97.8413 25 -97.5293 26 -96.9564 27 -96.8077 28 -97.2900 29 -96.6730 30 -96.5272 31 -97.5884 32 -97.1488 33 -78.0678 34 -77.8493 35 -77.8882 36 -77.9411 37 -78.2266 38 -77.6092 39 -77.6548 40 -77.7957 41 -77.5715 42 -78.2975 43 -78.0067 44 -78.4175 45 -78.0316 46 -77.8876 47 -77.6083 48 -77.9022 49 -79.5159 50 -80.2217 51 -78.8890 52 -78.4774 53 -78.7541 54 -79.2101 55 -78.7396 56 -78.1763 57 -78.7302 58 -78.9056 59 -79.5378 60 -77.8005 61 -77.5526 62 -78.6602 63 -77.5547 64 -78.4700 65 -78.1172 66 -78.6689 67 -78.1509 68 -77.5213 69 -77.5413 70 -78.0238 71 -77.4208 72 -78.5629 73 -78.0671 74 -77.5957 75 -77.4022 76 -77.8434 77 -78.9007 78 -78.6300 79 -78.9532 80 -78.9751 81 -78.9300 82 -77.9022 83 -78.5580 84 -78.3647 85 -78.5992 86 -78.6720 87 -42.3376 88 -43.3216 89 -43.6987 90 -43.8600 91 -42.3113 92 -42.2714 93 -42.2033 94 -41.4009 95 -41.9236 96 -41.8730 97 -42.0362 98 -43.2490 99 -42.0032 100 -41.7778 101 -41.8410 102 -41.5766 103 -42.4513 104 -42.5277 105 -41.7961 106 -42.3061 107 -42.6554 108 -43.1081 109 -41.4713 110 -42.0219 111 -41.7793 112 -42.2974 113 -42.0755 114 -42.2768 115 -41.8917 116 -41.8422 117 -41.8838 118 -42.1153 119 -42.6196 120 -42.6787 121 -41.3058 122 -42.6386 123 -41.5781 124 -40.8126 125 -41.7833 126 -42.1449 127 -41.6538 128 -41.6032 129 -42.3523 130 -42.1739 E-fermi : -3.5670 XC(G=0): -4.1793 alpha+bet : -3.3226 Fermi energy: -3.5669560295 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7758 2.00000 2 -31.7597 2.00000 3 -31.5442 2.00000 4 -31.4018 2.00000 5 -31.3562 2.00000 6 -31.3329 2.00000 7 -31.2320 2.00000 8 -31.1386 2.00000 9 -27.4280 2.00000 10 -26.8448 2.00000 11 -26.7352 2.00000 12 -26.7096 2.00000 13 -26.6556 2.00000 14 -26.5756 2.00000 15 -26.4266 2.00000 16 -26.2962 2.00000 17 -24.8483 2.00000 18 -24.1733 2.00000 19 -24.0890 2.00000 20 -23.8602 2.00000 21 -23.7973 2.00000 22 -23.6674 2.00000 23 -23.6187 2.00000 24 -23.5949 2.00000 25 -23.5042 2.00000 26 -23.4513 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0.491E+01 0.196E+01 0.520E+01 0.154E-02 0.820E-04 0.879E-03 -.626E+02 0.980E+01 -.486E+02 0.698E+02 -.112E+02 0.449E+02 -.723E+01 0.147E+01 0.356E+01 -.573E-04 0.879E-03 0.292E-04 0.513E+02 0.171E+02 -.224E+02 -.569E+02 -.197E+02 0.174E+02 0.562E+01 0.254E+01 0.498E+01 0.535E-04 0.106E-02 0.745E-04 ----------------------------------------------------------------------------------------------- 0.378E+02 0.190E+02 -.292E+02 -.597E-12 -.348E-12 -.162E-11 -.375E+02 -.191E+02 0.292E+02 -.551E-01 0.553E-01 -.420E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19489 8.34099 3.82285 -0.011209 -0.000588 0.000074 5.31074 7.88577 6.50516 -0.022469 0.003936 -0.035718 5.69538 13.11700 5.93080 0.000885 -0.002192 0.015777 5.69473 2.82007 6.53527 0.014570 0.000281 -0.002000 0.11312 -0.03194 6.15676 -0.004961 0.016850 0.005350 3.81360 0.15949 3.55430 -0.003848 -0.006280 0.005636 2.84991 4.92915 4.16216 -0.002615 -0.004544 0.028057 2.79546 11.07130 4.57305 0.002908 -0.010738 -0.006792 9.00947 12.20225 4.71527 -0.012465 0.019183 0.037359 8.88273 4.00388 5.07687 -0.064764 -0.000873 0.005888 1.98387 13.15273 1.37760 0.032739 -0.072533 0.048204 1.68662 2.84867 8.52752 0.018469 0.022288 -0.012387 1.58705 7.61333 1.46856 0.010586 -0.052455 -0.007149 2.18093 8.14137 8.06546 0.112722 0.076592 -0.020747 6.46894 4.97176 1.39082 0.115928 0.154570 -0.030602 5.78222 12.87326 9.50213 -0.019552 -0.004704 -0.042633 8.52963 13.36667 7.86897 -0.007012 0.006175 0.011374 8.70732 2.53330 8.10289 0.082867 0.060720 -0.182023 4.20410 10.50578 8.23122 -0.094435 -0.072707 -0.026417 3.69586 5.34948 8.07869 -0.031886 -0.108408 -0.024219 -0.14367 5.62503 2.13307 0.015291 -0.040167 0.007668 0.20549 10.50849 1.93396 -0.047896 -0.016373 -0.070303 4.69573 3.04214 1.77581 0.010704 -0.043837 -0.007980 4.44419 13.03939 2.24810 0.075778 0.024322 -0.029700 1.99924 8.02563 5.68660 -0.001023 -0.013490 -0.001541 8.22314 8.63798 6.90066 -0.003136 0.004821 -0.003238 2.93246 14.50288 6.35185 -0.003133 0.001612 0.006661 2.67523 2.05179 6.45195 -0.001121 0.006368 0.018390 6.68054 -0.00713 5.02882 -0.009756 0.011852 -0.002671 0.64100 0.08167 3.10598 0.008195 0.011197 -0.001461 5.90151 6.13066 3.45655 -0.015767 -0.017676 0.005404 5.25187 9.50757 3.67724 0.006293 -0.020576 -0.033427 4.23459 11.87241 8.85869 0.026703 0.053554 0.009694 4.66476 4.65707 8.93442 -0.097062 0.030203 -0.042130 8.90901 11.99993 8.32630 -0.014380 -0.017635 -0.000956 9.37909 3.80294 8.61189 -0.021388 0.015047 0.020610 7.07687 13.61806 8.24497 0.020920 -0.020133 -0.038490 7.39371 2.31855 8.67370 -0.090253 -0.035196 0.130974 9.35661 14.41562 8.45425 0.037045 0.061734 0.041589 0.11462 1.46997 8.42166 0.029173 -0.043761 0.078056 5.23841 9.63728 8.83659 0.036460 -0.022717 0.051719 3.55389 6.79739 8.47092 0.004578 0.046363 0.040442 2.83938 9.92171 8.49423 -0.003012 -0.045641 -0.000851 2.31279 4.73758 8.28071 0.050931 -0.025386 0.042442 8.59425 13.43370 6.36879 -0.038722 -0.005836 0.004163 8.61671 2.62012 6.60058 0.023071 0.062413 -0.034613 4.41444 10.62798 6.77144 0.018937 0.055466 -0.041130 4.07601 5.28672 6.64906 0.044951 -0.035863 0.011196 0.49939 7.43716 8.84313 -0.026550 -0.015755 0.021955 2.70952 7.36034 -0.22088 0.066937 0.014666 -0.036160 7.37471 11.01195 5.23192 0.002087 0.019728 0.000210 7.36714 5.09889 5.88243 -0.016787 0.008773 -0.048828 2.29580 15.21853 9.30625 -0.083694 -0.019675 -0.014358 2.54159 1.71552 9.90915 0.092036 0.101288 0.138983 6.91750 11.33231 10.08996 0.021021 -0.081123 -0.000532 7.22212 5.62295 8.43031 -0.010129 0.025555 -0.005832 0.52971 11.08680 6.12707 -0.004859 0.013747 0.018886 0.71804 5.15902 6.07343 -0.044840 -0.005374 -0.057258 3.23688 7.48128 2.61918 0.078491 0.005738 0.052127 4.44798 4.44825 1.24409 -0.026112 -0.046106 -0.010484 3.50771 11.89032 1.92170 -0.119221 -0.071120 -0.055735 8.53094 4.71654 1.42766 -0.091973 -0.025066 -0.075470 8.55861 9.97078 1.41463 -0.078932 0.002090 0.011686 1.28969 5.41748 1.79427 0.095644 -0.032307 -0.053948 0.57454 11.78682 1.26553 0.044550 0.074158 -0.004324 9.20212 7.05766 1.66736 0.043942 0.053226 0.043198 1.33669 9.52491 1.74530 0.035118 0.027055 0.049248 4.08563 1.99523 0.97200 -0.022519 -0.004474 -0.077290 3.71986 14.22459 1.61560 -0.061544 0.002760 -0.003226 6.24958 2.97770 1.69244 0.070781 -0.029465 -0.023508 5.79044 12.84585 1.70534 0.082445 0.012988 -0.026157 9.23901 5.54364 3.59718 -0.033408 0.068576 0.068777 0.10642 10.75058 3.41897 0.048496 -0.023971 -0.034122 4.32630 2.93436 3.20154 -0.062970 0.032062 0.093210 4.47058 13.23740 3.71242 -0.031838 0.056530 0.161873 8.26484 1.42377 0.28383 -0.020328 -0.014368 -0.009324 4.87047 -1.49242 9.98610 -0.067940 0.069325 -0.016454 0.82486 2.91280 4.24585 -0.008523 -0.002509 -0.025578 1.06771 13.40839 4.11801 -0.064054 -0.035628 -0.084168 6.74217 6.63744 0.25581 0.060856 -0.169673 0.054650 5.49514 8.92832 0.62413 -0.027895 0.034552 0.012973 1.40198 0.91290 -0.09603 0.052004 -0.094344 -0.067615 0.98575 14.47362 0.32482 -0.074106 0.034133 -0.031789 7.53328 2.81592 4.06089 -0.000983 0.010045 -0.014276 7.77425 13.35601 3.53429 -0.000600 -0.124741 -0.066985 5.21758 0.16581 7.94591 -0.032422 -0.014484 0.041305 -0.32286 7.71530 8.33816 -0.023735 0.050193 -0.027507 0.41264 6.48809 9.03898 0.030035 -0.109868 0.031495 3.47405 7.97578 -0.26088 0.003616 -0.065509 0.015171 3.06996 6.45385 -0.28768 0.011458 0.025099 -0.025738 6.65549 10.63844 4.65618 -0.009028 0.010414 0.002075 6.72066 5.50528 5.26205 0.046156 -0.005484 0.050477 7.55198 10.32910 5.93630 -0.000848 0.024177 -0.001256 7.26497 5.40604 6.84532 -0.003517 0.022149 0.007435 2.53348 15.04089 8.35073 -0.079191 -0.016777 0.041210 2.45914 0.71880 9.72509 -0.030173 -0.059037 0.002417 1.35784 14.89857 9.34692 0.147545 0.038758 -0.063612 3.22901 1.87869 10.57499 -0.007400 -0.029356 -0.196796 7.76705 11.38623 9.57256 0.022291 0.034770 0.003563 7.93024 4.99530 8.71066 0.002738 -0.012010 0.002112 6.43888 10.52437 9.74020 -0.059849 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-0.048724 -0.008926 -0.058503 0.55372 1.31623 0.20292 -0.070600 0.029605 0.020310 0.02925 14.47035 0.50240 0.020754 -0.015688 -0.029546 2.14365 1.35599 0.36216 0.037679 0.042357 0.027604 1.23790 15.47412 0.19814 0.014982 0.000535 0.009623 7.43014 1.86703 4.33230 -0.002547 0.003126 0.004322 7.55493 14.27581 3.80413 -0.015032 0.114928 0.071018 7.06504 2.88718 3.18495 0.012783 -0.006143 0.027550 7.09921 13.10392 2.83766 0.013445 0.008081 0.025030 6.07146 -0.02397 7.50349 -0.030369 0.015570 -0.019598 4.53502 -0.16598 7.31408 0.003199 -0.005290 -0.015107 ----------------------------------------------------------------------------------- total drift: 0.187278 -0.112041 -0.080492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3799214055 eV energy without entropy= -680.3799214055 energy(sigma->0) = -680.37992141 d Force = 0.6657248E-02[ 0.526E-02, 0.806E-02] d Energy = 0.6977447E-02-0.320E-03 d Force = 0.8114834E+01[ 0.813E+01, 0.810E+01] d Ewald = 0.8114802E+01 0.314E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006977 1 .order -0.006657 -0.008059 -0.005255 (g-gl).g = 0.526E-01 g.g = 0.676E-01 gl.gl = 0.437E-01 g(Force) = 0.676E-01 g(Stress)= 0.000E+00 ortho =-0.504E-02 gamma = 1.20510 trial = 0.13101 opt step = 0.37655 (harmonic = 0.37655) maximal distance =0.02759493 next E = -680.384526 (d E = -0.01158) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1240412E-02 (-0.3708055E+00) number of electron 559.9999978 magnetization augmentation part 34.7899266 magnetization free energy = -0.670913760811E+03 energy without entropy= -0.670913760811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7620094E-02 (-0.8950854E-02) number of electron 559.9999978 magnetization augmentation part 34.7953969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 free energy = -0.670921380905E+03 energy without entropy= -0.670921380905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6082392E-03 (-0.2066840E-03) number of electron 559.9999978 magnetization augmentation part 34.7931624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 1.0137 1.9944 free energy = -0.670920772666E+03 energy without entropy= -0.670920772666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7643990E-04 (-0.2469084E-03) number of electron 559.9999978 magnetization augmentation part 34.7902303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.2045 0.9388 0.9388 free energy = -0.670920696226E+03 energy without entropy= -0.670920696226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4128706E-05 (-0.4636571E-04) number of electron 559.9999978 magnetization augmentation part 34.7902303 magnetization free energy = -0.670920692097E+03 energy without entropy= -0.670920692097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0411 2 -39.0326 3 -38.4761 4 -38.6873 5 -38.4041 6 -38.6272 7 -38.8160 8 -38.6174 9 -42.8275 10 -42.6613 11 -43.2608 12 -43.3253 13 -43.7307 14 -43.4687 15 -43.4115 16 -43.3171 17 -98.3467 18 -98.1839 19 -98.2169 20 -98.4919 21 -98.9870 22 -98.3985 23 -98.0879 24 -97.8459 25 -97.5250 26 -96.9509 27 -96.8136 28 -97.2993 29 -96.6813 30 -96.5296 31 -97.5867 32 -97.1490 33 -78.0578 34 -77.8700 35 -77.8832 36 -77.9339 37 -78.2274 38 -77.6160 39 -77.6511 40 -77.7996 41 -77.5685 42 -78.2619 43 -78.0124 44 -78.4265 45 -78.0272 46 -77.9204 47 -77.6054 48 -77.9104 49 -79.5216 50 -80.2194 51 -78.8771 52 -78.4770 53 -78.7564 54 -79.2021 55 -78.7446 56 -78.1823 57 -78.7276 58 -78.9090 59 -79.5393 60 -77.7941 61 -77.5526 62 -78.6662 63 -77.5642 64 -78.4605 65 -78.1169 66 -78.6716 67 -78.1499 68 -77.5344 69 -77.5585 70 -78.0198 71 -77.4213 72 -78.5702 73 -78.0713 74 -77.6098 75 -77.3983 76 -77.8473 77 -78.9096 78 -78.6404 79 -78.9438 80 -78.9602 81 -78.9536 82 -77.9039 83 -78.5607 84 -78.3700 85 -78.5946 86 -78.6741 87 -42.3636 88 -43.3196 89 -43.7153 90 -43.8586 91 -42.2967 92 -42.2890 93 -42.1906 94 -41.3888 95 -41.9025 96 -41.8382 97 -42.0497 98 -43.2660 99 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101753.39084100902.24163************ 672.21560 -53.20709 585.41919 Hartree110830.87124110125.19516************ 393.48241 -43.45538 315.79259 E(xc) -2506.08744 -2506.39697 -2507.52756 0.79383 0.61505 1.83037 Local ************************206571.49281 -1022.22891 121.71142 -836.49733 n-local -668.83868 -677.02186 -681.40849 5.74095 -1.72863 1.29371 augment 154.64050 155.81571 165.68068 -2.66336 -1.14654 -3.69677 Kinetic 10174.19782 10204.43343 10320.85841 -50.30430 -22.30787 -64.60235 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.96467 -10.75693 -8.23290 0.30720 0.17835 0.57132 ------------------------------------------------------------------------------------- Total -4.15674 -3.79158 -2.34474 -2.65659 0.65931 0.11075 in kB -1.87826 -1.71326 -1.05949 -1.20040 0.29792 0.05004 external pressure = -1.55 kB 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0.131E+03 -.314E+02 -.595E+01 -.137E+03 0.494E+01 0.194E+01 0.522E+01 0.351E-03 -.148E-04 -.402E-03 -.625E+02 0.984E+01 -.484E+02 0.697E+02 -.113E+02 0.448E+02 -.722E+01 0.148E+01 0.356E+01 0.133E-03 0.144E-02 -.807E-03 0.514E+02 0.171E+02 -.225E+02 -.570E+02 -.196E+02 0.175E+02 0.564E+01 0.253E+01 0.497E+01 -.924E-04 0.164E-02 -.476E-03 ----------------------------------------------------------------------------------------------- 0.372E+02 0.180E+02 -.278E+02 0.995E-13 0.171E-12 -.668E-12 -.371E+02 -.181E+02 0.279E+02 -.972E-02 0.254E-01 -.956E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19574 8.34047 3.82159 -0.014434 -0.001822 0.007556 5.31059 7.88555 6.50438 -0.020917 0.002575 -0.034651 5.69366 13.11597 5.93109 0.005263 0.000993 0.020051 5.69519 2.82057 6.53631 0.016278 0.001423 -0.005270 0.11231 -0.03087 6.15682 -0.001629 0.011211 0.006753 3.81358 0.16072 3.55494 -0.001305 -0.008955 0.005852 2.85147 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6.14169 9.60248 0.35582 -0.064710 -0.028059 -0.055102 0.55444 1.31684 0.20173 -0.073636 0.030061 0.022086 0.02888 14.46986 0.49415 -0.032888 -0.017839 -0.017782 2.14478 1.35703 0.36099 0.017230 0.028300 0.014026 1.23857 15.47382 0.19774 0.012280 0.000941 0.010019 7.43008 1.86886 4.33299 -0.001575 0.017087 -0.003318 7.55448 14.27665 3.80613 0.025279 -0.037644 0.029550 7.06424 2.88844 3.18564 0.005936 -0.003563 0.006564 7.09890 13.10510 2.83827 -0.007286 -0.013107 -0.000133 6.06920 -0.02528 7.50107 -0.048353 0.017036 -0.013747 4.53180 -0.16556 7.31404 0.001357 -0.009436 -0.025030 ----------------------------------------------------------------------------------- total drift: 0.146592 -0.036123 -0.028686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3871520955 eV energy without entropy= -680.3871520955 energy(sigma->0) = -680.38715210 d Force = 0.6703930E-02[ 0.356E-02, 0.985E-02] d Energy = 0.7230690E-02-0.527E-03 d Force = 0.1528958E+02[ 0.153E+02, 0.152E+02] d Ewald = 0.1528943E+02 0.151E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3911274E-01 (-0.1475292E+01) number of electron 559.9999988 magnetization augmentation part 34.7740244 magnetization free energy = -0.670881583489E+03 energy without entropy= -0.670881583489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3048211E-01 (-0.3532006E-01) number of electron 559.9999988 magnetization augmentation part 34.7855116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 0.9017 free energy = -0.670912065598E+03 energy without entropy= -0.670912065598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2347581E-02 (-0.7882577E-03) number of electron 559.9999988 magnetization augmentation part 34.7802655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 1.0186 2.0098 free energy = -0.670909718017E+03 energy without entropy= -0.670909718017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4257954E-03 (-0.9376113E-03) number of electron 559.9999988 magnetization augmentation part 34.7738566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.2163 0.9438 0.9438 free energy = -0.670909292222E+03 energy without entropy= -0.670909292222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7466702E-04 (-0.1807478E-03) number of electron 559.9999988 magnetization augmentation part 34.7760132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.5007 1.0211 1.0211 0.8756 free energy = -0.670909217555E+03 energy without entropy= -0.670909217555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9119206E-04 (-0.5411154E-04) number of electron 559.9999988 magnetization augmentation part 34.7760132 magnetization free energy = -0.670909308747E+03 energy without entropy= -0.670909308747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0434 2 -39.0288 3 -38.4654 4 -38.7039 5 -38.4162 6 -38.6421 7 -38.8215 8 -38.6106 9 -42.8106 10 -42.6732 11 -43.2534 12 -43.3355 13 -43.7210 14 -43.4518 15 -43.3957 16 -43.3058 17 -98.3415 18 -98.2053 19 -98.2148 20 -98.4917 21 -98.9963 22 -98.4095 23 -98.0979 24 -97.8569 25 -97.5171 26 -96.9402 27 -96.8260 28 -97.3183 29 -96.6982 30 -96.5352 31 -97.5843 32 -97.1499 33 -78.0392 34 -77.9067 35 -77.8755 36 -77.9187 37 -78.2272 38 -77.6285 39 -77.6442 40 -77.8087 41 -77.5640 42 -78.1958 43 -78.0222 44 -78.4452 45 -78.0192 46 -77.9845 47 -77.5984 48 -77.9296 49 -79.5330 50 -80.2155 51 -78.8558 52 -78.4765 53 -78.7612 54 -79.1856 55 -78.7534 56 -78.1952 57 -78.7225 58 -78.9166 59 -79.5430 60 -77.7808 61 -77.5535 62 -78.6794 63 -77.5790 64 -78.4422 65 -78.1172 66 -78.6779 67 -78.1499 68 -77.5576 69 -77.5864 70 -78.0120 71 -77.4293 72 -78.5827 73 -78.0792 74 -77.6443 75 -77.3879 76 -77.8533 77 -78.9271 78 -78.6608 79 -78.9269 80 -78.9320 81 -78.9981 82 -77.9064 83 -78.5652 84 -78.3815 85 -78.5867 86 -78.6781 87 -42.4158 88 -43.3148 89 -43.7486 90 -43.8545 91 -42.2677 92 -42.3255 93 -42.1655 94 -41.3659 95 -41.8616 96 -41.7678 97 -42.0771 98 -43.2604 99 -41.9931 100 -41.7699 101 -41.8709 102 -41.6012 103 -42.4094 104 -42.5615 105 -41.8158 106 -42.2854 107 -42.7038 108 -43.1267 109 -41.4555 110 -42.0421 111 -41.8403 112 -42.3338 113 -42.0825 114 -42.2023 115 -41.9274 116 -41.8170 117 -41.7723 118 -42.1268 119 -42.6404 120 -42.7156 121 -41.3136 122 -42.6870 123 -41.5657 124 -40.8218 125 -41.7898 126 -42.0117 127 -41.6786 128 -41.6308 129 -42.3480 130 -42.1904 E-fermi : -3.5816 XC(G=0): -4.1890 alpha+bet : -3.3226 Fermi energy: -3.5816264417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4476 2.00000 53 -22.4234 2.00000 54 -22.3443 2.00000 55 -22.3388 2.00000 56 -22.3111 2.00000 57 -22.2839 2.00000 58 -22.2073 2.00000 59 -22.1164 2.00000 60 -22.0137 2.00000 61 -21.9216 2.00000 62 -21.7972 2.00000 63 -17.2834 2.00000 64 -17.1351 2.00000 65 -17.0000 2.00000 66 -16.8453 2.00000 67 -16.6401 2.00000 68 -16.4402 2.00000 69 -16.2876 2.00000 70 -16.1990 2.00000 71 -15.3378 2.00000 72 -15.3089 2.00000 73 -15.2849 2.00000 74 -15.2513 2.00000 75 -15.2395 2.00000 76 -15.1724 2.00000 77 -15.1263 2.00000 78 -15.0788 2.00000 79 -15.0422 2.00000 80 -14.9511 2.00000 81 -14.9312 2.00000 82 -14.9291 2.00000 83 -14.9171 2.00000 84 -14.8911 2.00000 85 -14.8656 2.00000 86 -14.8501 2.00000 87 -14.8232 2.00000 88 -14.8165 2.00000 89 -14.8025 2.00000 90 -14.7386 2.00000 91 -14.7218 2.00000 92 -14.7042 2.00000 93 -14.6511 2.00000 94 -14.6175 2.00000 95 -13.0698 2.00000 96 -12.7963 2.00000 97 -12.7521 2.00000 98 -12.6374 2.00000 99 -12.6272 2.00000 100 -12.4296 2.00000 101 -12.2887 2.00000 102 -12.1986 2.00000 103 -11.9470 2.00000 104 -11.8229 2.00000 105 -11.8162 2.00000 106 -11.7163 2.00000 107 -11.5359 2.00000 108 -11.4897 2.00000 109 -11.4671 2.00000 110 -11.3692 2.00000 111 -11.3251 2.00000 112 -11.2582 2.00000 113 -11.1685 2.00000 114 -11.1164 2.00000 115 -11.0924 2.00000 116 -11.0558 2.00000 117 -11.0108 2.00000 118 -10.9573 2.00000 119 -10.9246 2.00000 120 -10.8624 2.00000 121 -10.8393 2.00000 122 -10.8228 2.00000 123 -10.7609 2.00000 124 -10.5565 2.00000 125 -10.5003 2.00000 126 -10.4503 2.00000 127 -10.3846 2.00000 128 -10.3657 2.00000 129 -10.3125 2.00000 130 -10.2569 2.00000 131 -10.1891 2.00000 132 -10.0409 2.00000 133 -9.9432 2.00000 134 -9.8932 2.00000 135 -9.8639 2.00000 136 -9.7387 2.00000 137 -9.7186 2.00000 138 -9.7023 2.00000 139 -9.6669 2.00000 140 -9.5568 2.00000 141 -9.5018 2.00000 142 -9.4358 2.00000 143 -9.4346 2.00000 144 -9.3522 2.00000 145 -9.3276 2.00000 146 -9.2758 2.00000 147 -9.2395 2.00000 148 -9.2366 2.00000 149 -9.1558 2.00000 150 -9.1307 2.00000 151 -9.1103 2.00000 152 -9.0779 2.00000 153 -9.0091 2.00000 154 -8.9217 2.00000 155 -8.8664 2.00000 156 -8.8337 2.00000 157 -8.6950 2.00000 158 -8.6216 2.00000 159 -8.4568 2.00000 160 -8.3948 2.00000 161 -8.2756 2.00000 162 -8.1596 2.00000 163 -8.0729 2.00000 164 -8.0016 2.00000 165 -7.9517 2.00000 166 -7.8359 2.00000 167 -7.6619 2.00000 168 -7.5218 2.00000 169 -7.5027 2.00000 170 -7.3942 2.00000 171 -7.3198 2.00000 172 -7.2800 2.00000 173 -7.1912 2.00000 174 -7.1640 2.00000 175 -7.1101 2.00000 176 -7.0382 2.00000 177 -7.0286 2.00000 178 -6.9935 2.00000 179 -6.9361 2.00000 180 -6.9036 2.00000 181 -6.8530 2.00000 182 -6.8317 2.00000 183 -6.7816 2.00000 184 -6.7750 2.00000 185 -6.7384 2.00000 186 -6.6990 2.00000 187 -6.6691 2.00000 188 -6.6305 2.00000 189 -6.5777 2.00000 190 -6.5592 2.00000 191 -6.5394 2.00000 192 -6.5261 2.00000 193 -6.4935 2.00000 194 -6.4858 2.00000 195 -6.4381 2.00000 196 -6.4101 2.00000 197 -6.3974 2.00000 198 -6.3818 2.00000 199 -6.3648 2.00000 200 -6.3207 2.00000 201 -6.3034 2.00000 202 -6.2630 2.00000 203 -6.2301 2.00000 204 -6.1839 2.00000 205 -6.1622 2.00000 206 -6.1440 2.00000 207 -6.1389 2.00000 208 -6.1191 2.00000 209 -6.0471 2.00000 210 -6.0347 2.00000 211 -5.9951 2.00000 212 -5.9837 2.00000 213 -5.9514 2.00000 214 -5.9369 2.00000 215 -5.9194 2.00000 216 -5.8851 2.00000 217 -5.8663 2.00000 218 -5.8057 2.00000 219 -5.7616 2.00000 220 -5.7556 2.00000 221 -5.7277 2.00000 222 -5.6907 2.00000 223 -5.6525 2.00000 224 -5.6372 2.00000 225 -5.6130 2.00000 226 -5.5922 2.00000 227 -5.5621 2.00000 228 -5.5421 2.00000 229 -5.5129 2.00000 230 -5.4561 2.00000 231 -5.4321 2.00000 232 -5.4231 2.00000 233 -5.3689 2.00000 234 -5.2576 2.00000 235 -5.2242 2.00000 236 -5.1896 2.00000 237 -5.1490 2.00000 238 -5.1334 2.00000 239 -5.1050 2.00000 240 -5.0768 2.00000 241 -5.0415 2.00000 242 -5.0161 2.00000 243 -4.9070 2.00000 244 -4.8814 2.00000 245 -4.8634 2.00000 246 -4.8462 2.00000 247 -4.7846 2.00000 248 -4.7474 2.00000 249 -4.7245 2.00000 250 -4.6859 2.00000 251 -4.6287 2.00000 252 -4.6108 2.00000 253 -4.5904 2.00000 254 -4.5725 2.00000 255 -4.5325 2.00000 256 -4.5191 2.00000 257 -4.4935 2.00000 258 -4.4832 2.00000 259 -4.4746 2.00000 260 -4.4427 2.00000 261 -4.4323 2.00000 262 -4.4160 2.00000 263 -4.4009 2.00000 264 -4.3962 2.00000 265 -4.3587 2.00000 266 -4.3215 2.00000 267 -4.2865 2.00000 268 -4.2608 2.00000 269 -4.2473 2.00000 270 -4.2184 2.00000 271 -4.1913 2.00000 272 -4.1638 2.00000 273 -4.1476 2.00000 274 -4.1311 2.00000 275 -4.0825 2.00000 276 -4.0283 2.00000 277 -3.9963 2.00000 278 -3.9774 2.00000 279 -3.9005 2.00000 280 -3.8261 2.00000 281 0.6389 0.00000 282 1.0303 0.00000 283 1.4637 0.00000 284 1.6068 0.00000 285 1.7239 0.00000 286 1.9267 0.00000 287 2.0396 0.00000 288 2.3197 0.00000 289 2.4887 0.00000 290 2.6274 0.00000 291 2.6610 0.00000 292 2.7836 0.00000 293 2.8090 0.00000 294 2.8986 0.00000 295 2.9464 0.00000 296 3.0010 0.00000 297 3.0787 0.00000 298 3.1344 0.00000 299 3.1648 0.00000 300 3.2220 0.00000 301 3.2285 0.00000 302 3.2544 0.00000 303 3.2782 0.00000 304 3.3360 0.00000 305 3.3401 0.00000 306 3.3793 0.00000 307 3.4438 0.00000 308 3.4787 0.00000 309 3.5277 0.00000 310 3.5731 0.00000 311 3.5960 0.00000 312 3.6234 0.00000 313 3.6566 0.00000 314 3.6762 0.00000 315 3.6994 0.00000 316 3.7263 0.00000 317 3.7495 0.00000 318 3.7897 0.00000 319 3.8294 0.00000 320 3.8743 0.00000 321 3.8933 0.00000 322 3.9276 0.00000 323 3.9718 0.00000 324 4.0510 0.00000 325 4.0676 0.00000 326 4.0798 0.00000 327 4.1135 0.00000 328 4.1444 0.00000 329 4.1653 0.00000 330 4.2179 0.00000 331 4.2450 0.00000 332 4.2556 0.00000 333 4.2974 0.00000 334 4.3252 0.00000 335 4.3270 0.00000 336 4.3460 0.00000 337 4.3848 0.00000 338 4.4019 0.00000 339 4.4169 0.00000 340 4.4212 0.00000 341 4.4699 0.00000 342 4.4903 0.00000 343 4.4950 0.00000 344 4.5253 0.00000 345 4.5446 0.00000 346 4.5646 0.00000 347 4.5938 0.00000 348 4.6220 0.00000 349 4.6508 0.00000 350 4.6718 0.00000 351 4.6872 0.00000 352 4.7146 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7785 2.00000 2 -31.7538 2.00000 3 -31.5522 2.00000 4 -31.4264 2.00000 5 -31.3546 2.00000 6 -31.3459 2.00000 7 -31.2165 2.00000 8 -31.1558 2.00000 9 -27.3715 2.00000 10 -26.8724 2.00000 11 -26.7085 2.00000 12 -26.6923 2.00000 13 -26.6312 2.00000 14 -26.5364 2.00000 15 -26.4229 2.00000 16 -26.2409 2.00000 17 -24.8618 2.00000 18 -24.2078 2.00000 19 -24.1246 2.00000 20 -23.8450 2.00000 21 -23.7890 2.00000 22 -23.6820 2.00000 23 -23.6294 2.00000 24 -23.5673 2.00000 25 -23.4591 2.00000 26 -23.4288 2.00000 27 -23.4054 2.00000 28 -23.3636 2.00000 29 -23.3367 2.00000 30 -23.3093 2.00000 31 -23.2467 2.00000 32 -23.2359 2.00000 33 -23.2260 2.00000 34 -23.1697 2.00000 35 -23.1148 2.00000 36 -23.0951 2.00000 37 -23.0151 2.00000 38 -22.8562 2.00000 39 -22.8244 2.00000 40 -22.7368 2.00000 41 -22.6533 2.00000 42 -22.6450 2.00000 43 -22.6158 2.00000 44 -22.6083 2.00000 45 -22.5500 2.00000 46 -22.5425 2.00000 47 -22.5055 2.00000 48 -22.4989 2.00000 49 -22.4728 2.00000 50 -22.4674 2.00000 51 -22.4591 2.00000 52 -22.4469 2.00000 53 -22.4252 2.00000 54 -22.3708 2.00000 55 -22.3387 2.00000 56 -22.3029 2.00000 57 -22.2841 2.00000 58 -22.2072 2.00000 59 -22.1194 2.00000 60 -22.0138 2.00000 61 -21.9218 2.00000 62 -21.7972 2.00000 63 -17.2836 2.00000 64 -17.1402 2.00000 65 -17.0004 2.00000 66 -16.8439 2.00000 67 -16.6326 2.00000 68 -16.4428 2.00000 69 -16.2968 2.00000 70 -16.1842 2.00000 71 -15.3416 2.00000 72 -15.3078 2.00000 73 -15.2846 2.00000 74 -15.2536 2.00000 75 -15.2401 2.00000 76 -15.1733 2.00000 77 -15.1259 2.00000 78 -15.0794 2.00000 79 -15.0416 2.00000 80 -14.9514 2.00000 81 -14.9309 2.00000 82 -14.9271 2.00000 83 -14.9181 2.00000 84 -14.8913 2.00000 85 -14.8657 2.00000 86 -14.8503 2.00000 87 -14.8254 2.00000 88 -14.8197 2.00000 89 -14.8018 2.00000 90 -14.7472 2.00000 91 -14.7190 2.00000 92 -14.7005 2.00000 93 -14.6551 2.00000 94 -14.6096 2.00000 95 -13.0613 2.00000 96 -12.7956 2.00000 97 -12.7550 2.00000 98 -12.6306 2.00000 99 -12.6211 2.00000 100 -12.4301 2.00000 101 -12.2840 2.00000 102 -12.2004 2.00000 103 -11.9469 2.00000 104 -11.8225 2.00000 105 -11.8145 2.00000 106 -11.7148 2.00000 107 -11.5285 2.00000 108 -11.5019 2.00000 109 -11.4709 2.00000 110 -11.3695 2.00000 111 -11.3425 2.00000 112 -11.2824 2.00000 113 -11.1672 2.00000 114 -11.1208 2.00000 115 -11.1058 2.00000 116 -11.0599 2.00000 117 -11.0270 2.00000 118 -10.9560 2.00000 119 -10.9351 2.00000 120 -10.8633 2.00000 121 -10.8329 2.00000 122 -10.7676 2.00000 123 -10.7571 2.00000 124 -10.6288 2.00000 125 -10.4872 2.00000 126 -10.4405 2.00000 127 -10.3893 2.00000 128 -10.3252 2.00000 129 -10.2986 2.00000 130 -10.2542 2.00000 131 -10.1739 2.00000 132 -10.0275 2.00000 133 -9.9808 2.00000 134 -9.9167 2.00000 135 -9.8356 2.00000 136 -9.7457 2.00000 137 -9.7193 2.00000 138 -9.7142 2.00000 139 -9.6528 2.00000 140 -9.5680 2.00000 141 -9.5044 2.00000 142 -9.4509 2.00000 143 -9.4443 2.00000 144 -9.3519 2.00000 145 -9.3253 2.00000 146 -9.2809 2.00000 147 -9.2619 2.00000 148 -9.1978 2.00000 149 -9.1680 2.00000 150 -9.1352 2.00000 151 -9.0947 2.00000 152 -9.0589 2.00000 153 -8.9620 2.00000 154 -8.9306 2.00000 155 -8.8496 2.00000 156 -8.8292 2.00000 157 -8.7072 2.00000 158 -8.6228 2.00000 159 -8.4945 2.00000 160 -8.3676 2.00000 161 -8.2628 2.00000 162 -8.1694 2.00000 163 -8.0832 2.00000 164 -8.0345 2.00000 165 -7.9861 2.00000 166 -7.7729 2.00000 167 -7.6341 2.00000 168 -7.5186 2.00000 169 -7.4800 2.00000 170 -7.3290 2.00000 171 -7.3156 2.00000 172 -7.2643 2.00000 173 -7.2090 2.00000 174 -7.1838 2.00000 175 -7.1066 2.00000 176 -7.0523 2.00000 177 -7.0001 2.00000 178 -6.9803 2.00000 179 -6.9540 2.00000 180 -6.9242 2.00000 181 -6.8431 2.00000 182 -6.8330 2.00000 183 -6.8057 2.00000 184 -6.7759 2.00000 185 -6.7205 2.00000 186 -6.7075 2.00000 187 -6.6491 2.00000 188 -6.6379 2.00000 189 -6.5866 2.00000 190 -6.5582 2.00000 191 -6.5262 2.00000 192 -6.5115 2.00000 193 -6.4957 2.00000 194 -6.4894 2.00000 195 -6.4640 2.00000 196 -6.4445 2.00000 197 -6.4035 2.00000 198 -6.3635 2.00000 199 -6.3494 2.00000 200 -6.3221 2.00000 201 -6.3041 2.00000 202 -6.2729 2.00000 203 -6.2408 2.00000 204 -6.1893 2.00000 205 -6.1740 2.00000 206 -6.1666 2.00000 207 -6.1162 2.00000 208 -6.0923 2.00000 209 -6.0625 2.00000 210 -6.0361 2.00000 211 -6.0113 2.00000 212 -5.9837 2.00000 213 -5.9578 2.00000 214 -5.9289 2.00000 215 -5.9022 2.00000 216 -5.8960 2.00000 217 -5.8632 2.00000 218 -5.8011 2.00000 219 -5.7853 2.00000 220 -5.7746 2.00000 221 -5.7399 2.00000 222 -5.6822 2.00000 223 -5.6534 2.00000 224 -5.6502 2.00000 225 -5.6250 2.00000 226 -5.5992 2.00000 227 -5.5744 2.00000 228 -5.5401 2.00000 229 -5.5098 2.00000 230 -5.4688 2.00000 231 -5.4469 2.00000 232 -5.4285 2.00000 233 -5.3452 2.00000 234 -5.2467 2.00000 235 -5.2229 2.00000 236 -5.2023 2.00000 237 -5.1417 2.00000 238 -5.1131 2.00000 239 -5.0962 2.00000 240 -5.0787 2.00000 241 -5.0465 2.00000 242 -5.0182 2.00000 243 -4.9181 2.00000 244 -4.8948 2.00000 245 -4.8723 2.00000 246 -4.8274 2.00000 247 -4.7878 2.00000 248 -4.7429 2.00000 249 -4.7176 2.00000 250 -4.6504 2.00000 251 -4.6316 2.00000 252 -4.6131 2.00000 253 -4.5861 2.00000 254 -4.5712 2.00000 255 -4.5445 2.00000 256 -4.5048 2.00000 257 -4.4988 2.00000 258 -4.4926 2.00000 259 -4.4802 2.00000 260 -4.4632 2.00000 261 -4.4491 2.00000 262 -4.4277 2.00000 263 -4.4106 2.00000 264 -4.3799 2.00000 265 -4.3479 2.00000 266 -4.3120 2.00000 267 -4.2795 2.00000 268 -4.2559 2.00000 269 -4.2519 2.00000 270 -4.2213 2.00000 271 -4.1916 2.00000 272 -4.1605 2.00000 273 -4.1510 2.00000 274 -4.1406 2.00000 275 -4.0900 2.00000 276 -4.0425 2.00000 277 -3.9965 2.00000 278 -3.9746 2.00000 279 -3.9075 2.00000 280 -3.8248 2.00000 281 0.9964 0.00000 282 1.3520 0.00000 283 1.4107 0.00000 284 1.6282 0.00000 285 1.8346 0.00000 286 1.9277 0.00000 287 2.0698 0.00000 288 2.2237 0.00000 289 2.2482 0.00000 290 2.4052 0.00000 291 2.4825 0.00000 292 2.5281 0.00000 293 2.5892 0.00000 294 2.6603 0.00000 295 2.7757 0.00000 296 2.9022 0.00000 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0.00000 350 4.6853 0.00000 351 4.6890 0.00000 352 4.7341 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.607 -0.648 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.648 -1.631 0.000 -0.002 -0.001 0.000 -0.002 -0.001 0.000 0.000 -17.725 0.000 0.001 -17.444 0.000 0.001 -0.001 -0.002 0.000 -17.722 0.001 0.000 -17.441 0.001 -0.001 -0.001 0.001 0.001 -17.731 0.001 0.001 -17.450 0.000 0.000 -17.444 0.000 0.001 -17.161 0.000 0.001 -0.001 -0.002 0.000 -17.441 0.001 0.000 -17.158 0.001 -0.001 -0.001 0.001 0.001 -17.450 0.001 0.001 -17.166 0.001 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.003 0.001 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.002 0.000 -0.001 -0.001 -0.002 -0.000 -0.000 0.000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19745 8.33942 3.81909 -0.020909 -0.003528 0.024769 5.31028 7.88510 6.50280 -0.016439 -0.000332 -0.031055 5.69022 13.11391 5.93167 0.011969 0.003797 0.031795 5.69612 2.82158 6.53840 0.018084 0.002189 -0.009935 0.11070 -0.02874 6.15696 0.003816 0.002178 0.011099 3.81352 0.16318 3.55622 0.000019 -0.015042 0.009572 2.85457 4.93257 4.16819 0.000381 -0.002801 0.022306 2.79232 11.06550 4.56972 0.004226 -0.010145 -0.004238 9.00844 12.20220 4.71549 -0.031535 0.030859 0.052770 8.88653 4.00367 5.07949 -0.098695 0.030424 -0.010337 1.97739 13.15423 1.38127 0.048898 -0.055504 0.062327 1.69117 2.84861 8.53540 -0.011920 0.026304 0.019050 1.59097 7.61537 1.46516 0.032888 -0.096444 0.029863 2.17879 8.13978 8.06463 0.164803 0.053360 -0.034095 6.47342 4.96836 1.38919 0.097450 0.197967 -0.048813 5.78208 12.87036 9.50397 -0.031851 0.003217 -0.058528 8.52653 13.36824 7.86974 0.026206 0.012098 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-0.016897 -0.044315 ----------------------------------------------------------------------------------- total drift: 0.077937 -0.057684 -0.006608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3788632277 eV energy without entropy= -680.3788632277 energy(sigma->0) = -680.37886323 d Force =-0.8080778E-02[-0.233E-01, 0.712E-02] d Energy =-0.8288868E-02 0.208E-03 d Force = 0.3090143E+02[ 0.311E+02, 0.307E+02] d Ewald = 0.3090115E+02 0.281E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4448606E-02 (-0.8648619E+00) number of electron 559.9999979 magnetization augmentation part 34.7917209 magnetization free energy = -0.670904768948E+03 energy without entropy= -0.670904768948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1765492E-01 (-0.2015440E-01) number of electron 559.9999979 magnetization augmentation part 34.7856385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.670922423873E+03 energy without entropy= -0.670922423873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1292653E-02 (-0.4561240E-03) number of electron 559.9999979 magnetization augmentation part 34.7871513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 1.0216 1.9715 free energy = -0.670921131220E+03 energy without entropy= -0.670921131220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1746995E-03 (-0.4955315E-03) number of electron 559.9999979 magnetization augmentation part 34.7903424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.1744 0.9494 0.9494 free energy = -0.670920956521E+03 energy without entropy= -0.670920956521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6338416E-04 (-0.9321704E-04) number of electron 559.9999979 magnetization augmentation part 34.7903424 magnetization free energy = -0.670920893137E+03 energy without entropy= -0.670920893137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251830 Edisp (eV): -9.46719 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101749.85653100892.25941************ 672.81393 -53.76721 586.37575 Hartree110825.26855110117.03342************ 393.75038 -43.56187 316.15795 E(xc) -2506.02307 -2506.34223 -2507.47230 0.79310 0.61584 1.82982 Local ************************206558.65874 -1023.00526 122.35642 -837.66665 n-local -668.86399 -677.09178 -681.37741 5.74484 -1.73494 1.30061 augment 154.60368 155.81929 165.69789 -2.66683 -1.15101 -3.70414 Kinetic 10173.42681 10204.32261 10320.69558 -50.34100 -22.34031 -64.68688 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.96044 -10.75633 -8.23090 0.30708 0.17838 0.57082 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3880835881 eV energy without entropy= -680.3880835881 energy(sigma->0) = -680.38808359 d Force = 0.9123620E-02[ 0.419E-03, 0.178E-01] d Energy = 0.9220360E-02-0.967E-04 d Force =-0.2370426E+02[-0.236E+02,-0.238E+02] d Ewald =-0.2370420E+02-0.593E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6070146E-02 (-0.1173504E+00) number of electron 559.9999980 magnetization augmentation part 34.7841067 magnetization free energy = -0.670927026667E+03 energy without entropy= -0.670927026667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2375988E-02 (-0.2750819E-02) number of electron 559.9999980 magnetization augmentation part 34.7861421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.670929402654E+03 energy without entropy= -0.670929402654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1923990E-03 (-0.6535089E-04) number of electron 559.9999980 magnetization augmentation part 34.7850324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0899 1.7973 free energy = -0.670929210255E+03 energy without entropy= -0.670929210255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4466037E-04 (-0.5105119E-04) number of electron 559.9999980 magnetization augmentation part 34.7850324 magnetization free energy = -0.670929165595E+03 energy without entropy= -0.670929165595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0430 2 -39.0353 3 -38.4737 4 -38.6924 5 -38.4094 6 -38.6309 7 -38.8167 8 -38.6162 9 -42.8222 10 -42.6644 11 -43.2520 12 -43.3346 13 -43.7314 14 -43.4698 15 -43.4099 16 -43.3151 17 -98.3459 18 -98.1927 19 -98.2207 20 -98.4951 21 -98.9951 22 -98.4006 23 -98.0921 24 -97.8542 25 -97.5267 26 -96.9494 27 -96.8170 28 -97.3058 29 -96.6859 30 -96.5305 31 -97.5894 32 -97.1525 33 -78.0542 34 -77.8662 35 -77.8830 36 -77.9435 37 -78.2284 38 -77.6078 39 -77.6446 40 -77.8071 41 -77.5656 42 -78.2629 43 -78.0254 44 -78.4389 45 -78.0272 46 -77.9385 47 -77.6079 48 -77.9137 49 -79.5216 50 -80.2229 51 -78.8717 52 -78.4781 53 -78.7600 54 -79.1960 55 -78.7462 56 -78.1855 57 -78.7271 58 -78.9138 59 -79.5411 60 -77.8014 61 -77.5485 62 -78.6697 63 -77.5674 64 -78.4667 65 -78.1163 66 -78.6778 67 -78.1529 68 -77.5358 69 -77.5586 70 -78.0221 71 -77.4378 72 -78.5748 73 -78.0708 74 -77.6062 75 -77.4028 76 -77.8520 77 -78.9168 78 -78.6469 79 -78.9366 80 -78.9611 81 -78.9746 82 -77.9003 83 -78.5586 84 -78.3757 85 -78.5942 86 -78.6784 87 -42.3620 88 -43.3147 89 -43.7200 90 -43.8681 91 -42.2877 92 -42.2968 93 -42.1867 94 -41.3868 95 -41.9111 96 -41.8142 97 -42.0702 98 -43.2636 99 -42.0026 100 -41.7726 101 -41.8538 102 -41.5899 103 -42.4289 104 -42.5413 105 -41.8042 106 -42.2992 107 -42.6774 108 -43.1118 109 -41.4707 110 -42.0352 111 -41.8119 112 -42.3240 113 -42.0802 114 -42.2269 115 -41.9109 116 -41.8274 117 -41.8318 118 -42.1368 119 -42.6327 120 -42.7161 121 -41.2853 122 -42.6601 123 -41.5650 124 -40.8181 125 -41.7927 126 -42.0836 127 -41.6689 128 -41.6202 129 -42.3533 130 -42.1824 E-fermi : -3.5710 XC(G=0): -4.1733 alpha+bet : -3.3226 Fermi energy: -3.5710351463 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.021992 ----------------------------------------------------------------------------------- total drift: 0.188649 -0.063240 -0.044178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3970312782 eV energy without entropy= -680.3970312782 energy(sigma->0) = -680.39703128 d Force = 0.8724953E-02[ 0.713E-02, 0.103E-01] d Energy = 0.8947690E-02-0.223E-03 d Force = 0.9619671E+01[ 0.964E+01, 0.960E+01] d Ewald = 0.9619674E+01-0.239E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008948 1 .order -0.008725 -0.010322 -0.007128 (g-gl).g = 0.441E-01 g.g = 0.515E-01 gl.gl = 0.676E-01 g(Force) = 0.515E-01 g(Stress)= 0.000E+00 ortho =-0.111E-02 gamma = 0.65244 trial = 0.20312 opt step = 0.65641 (harmonic = 0.65641) maximal distance =0.03465487 next E = -680.404762 (d E = -0.01668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2912156E-02 (-0.5843255E+00) number of electron 559.9999985 magnetization augmentation part 34.7740378 magnetization free energy = -0.670926298099E+03 energy without entropy= -0.670926298099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1224723E-01 (-0.1413154E-01) number of electron 559.9999984 magnetization augmentation part 34.7796506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.670938545329E+03 energy without entropy= -0.670938545329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9769703E-03 (-0.3311470E-03) number of electron 559.9999984 magnetization augmentation part 34.7766976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 1.0736 1.8119 free energy = -0.670937568359E+03 energy without entropy= -0.670937568359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2079587E-03 (-0.2682017E-03) number of electron 559.9999984 magnetization augmentation part 34.7741915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 2.1775 1.0151 1.0151 free energy = -0.670937360400E+03 energy without entropy= -0.670937360400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8482384E-05 (-0.5510848E-04) number of electron 559.9999984 magnetization augmentation part 34.7741915 magnetization free energy = -0.670937351918E+03 energy without entropy= -0.670937351918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0479 2 -39.0476 3 -38.4743 4 -38.6780 5 -38.4057 6 -38.6194 7 -38.8098 8 -38.6198 9 -42.8217 10 -42.6565 11 -43.2293 12 -43.3461 13 -43.7412 14 -43.4889 15 -43.4155 16 -43.3167 17 -98.3458 18 -98.1943 19 -98.2356 20 -98.4983 21 -99.0095 22 -98.4005 23 -98.0885 24 -97.8606 25 -97.5379 26 -96.9553 27 -96.8135 28 -97.3003 29 -96.6797 30 -96.5211 31 -97.5950 32 -97.1616 33 -78.0531 34 -77.8361 35 -77.8823 36 -77.9773 37 -78.2323 38 -77.5725 39 -77.6371 40 -77.8066 41 -77.5648 42 -78.3038 43 -78.0640 44 -78.4583 45 -78.0286 46 -77.9399 47 -77.6263 48 -77.8990 49 -79.5166 50 -80.2308 51 -78.8739 52 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-0.012221 -0.015331 -0.009147 6.06243 -0.02763 7.49535 -0.041085 0.023798 -0.012208 4.52461 -0.16503 7.31299 0.017182 -0.000791 -0.005460 ----------------------------------------------------------------------------------- total drift: 0.085094 0.003229 0.041632 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4067017333 eV energy without entropy= -680.4067017333 energy(sigma->0) = -680.40670173 d Force = 0.9576699E-02[ 0.325E-02, 0.159E-01] d Energy = 0.9670455E-02-0.938E-04 d Force = 0.2160212E+02[ 0.217E+02, 0.215E+02] d Ewald = 0.2160232E+02-0.200E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8060554E-02 (-0.1920986E+00) number of electron 559.9999991 magnetization augmentation part 34.7789253 magnetization free energy = -0.670945420955E+03 energy without entropy= -0.670945420955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4011021E-02 (-0.4477368E-02) number of electron 559.9999991 magnetization augmentation part 34.7779135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.0449 free energy = -0.670949431975E+03 energy without entropy= -0.670949431975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2999540E-03 (-0.1045145E-03) number of electron 559.9999991 magnetization augmentation part 34.7785984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0256 1.9224 free energy = -0.670949132021E+03 energy without entropy= -0.670949132021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2207285E-04 (-0.7648778E-04) number of electron 559.9999991 magnetization augmentation part 34.7785984 magnetization free energy = -0.670949109948E+03 energy without entropy= -0.670949109948E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0494 2 -39.0561 3 -38.4756 4 -38.6816 5 -38.4060 6 -38.6187 7 -38.8097 8 -38.6228 9 -42.8239 10 -42.6529 11 -43.2254 12 -43.3424 13 -43.7438 14 -43.4881 15 -43.4188 16 -43.3223 17 -98.3489 18 -98.1887 19 -98.2393 20 -98.5041 21 -99.0089 22 -98.3948 23 -98.0801 24 -97.8591 25 -97.5393 26 -96.9563 27 -96.8119 28 -97.2980 29 -96.6791 30 -96.5190 31 -97.5985 32 -97.1668 33 -78.0708 34 -77.8456 35 -77.8846 36 -77.9586 37 -78.2289 38 -77.6056 39 -77.6529 40 -77.8002 41 -77.5800 42 -78.3112 43 -78.0528 44 -78.4488 45 -78.0291 46 -77.9247 47 -77.6271 48 -77.9109 49 -79.5076 50 -80.2317 51 -78.8764 52 -78.4803 53 -78.7633 54 -79.1888 55 -78.7458 56 -78.1845 57 -78.7304 58 -78.9169 59 -79.5389 60 -77.8035 61 -77.5435 62 -78.6816 63 -77.5673 64 -78.4942 65 -78.1173 66 -78.6826 67 -78.1511 68 -77.5170 69 -77.5405 70 -78.0183 71 -77.4554 72 -78.5865 73 -78.0551 74 -77.5796 75 -77.4231 76 -77.8488 77 -78.9129 78 -78.6397 79 -78.9255 80 -79.0038 81 -79.0062 82 -77.8832 83 -78.5329 84 -78.3764 85 -78.5952 86 -78.6805 87 -42.3240 88 -43.2919 89 -43.7059 90 -43.8810 91 -42.2907 92 -42.2896 93 -42.2043 94 -41.3967 95 -41.9599 96 -41.8149 97 -42.0929 98 -43.2169 99 -42.0118 100 -41.7738 101 -41.8478 102 -41.5857 103 -42.4298 104 -42.5380 105 -41.8010 106 -42.3079 107 -42.6658 108 -43.0948 109 -41.4726 110 -42.0281 111 -41.8001 112 -42.3280 113 -42.0774 114 -42.2083 115 -41.9018 116 -41.8123 117 -41.8853 118 -42.1792 119 -42.6536 120 -42.7594 121 -41.2374 122 -42.6302 123 -41.5337 124 -40.7995 125 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0.00000 289 2.4745 0.00000 290 2.6170 0.00000 291 2.6609 0.00000 292 2.7887 0.00000 293 2.8324 0.00000 294 2.8979 0.00000 295 2.9623 0.00000 296 3.0039 0.00000 297 3.0777 0.00000 298 3.1292 0.00000 299 3.1661 0.00000 300 3.2178 0.00000 301 3.2195 0.00000 302 3.2598 0.00000 303 3.2738 0.00000 304 3.3321 0.00000 305 3.3380 0.00000 306 3.3833 0.00000 307 3.4505 0.00000 308 3.4756 0.00000 309 3.5268 0.00000 310 3.5764 0.00000 311 3.6003 0.00000 312 3.6302 0.00000 313 3.6507 0.00000 314 3.6776 0.00000 315 3.7036 0.00000 316 3.7376 0.00000 317 3.7470 0.00000 318 3.8025 0.00000 319 3.8344 0.00000 320 3.8824 0.00000 321 3.9006 0.00000 322 3.9402 0.00000 323 3.9756 0.00000 324 4.0471 0.00000 325 4.0760 0.00000 326 4.0866 0.00000 327 4.1203 0.00000 328 4.1515 0.00000 329 4.1640 0.00000 330 4.2196 0.00000 331 4.2420 0.00000 332 4.2604 0.00000 333 4.3040 0.00000 334 4.3294 0.00000 335 4.3346 0.00000 336 4.3553 0.00000 337 4.3948 0.00000 338 4.4133 0.00000 339 4.4262 0.00000 340 4.4282 0.00000 341 4.4760 0.00000 342 4.4951 0.00000 343 4.5037 0.00000 344 4.5353 0.00000 345 4.5541 0.00000 346 4.5759 0.00000 347 4.5929 0.00000 348 4.6350 0.00000 349 4.6620 0.00000 350 4.6754 0.00000 351 4.6986 0.00000 352 4.7140 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7863 2.00000 2 -31.7790 2.00000 3 -31.5409 2.00000 4 -31.4042 2.00000 5 -31.3579 2.00000 6 -31.3313 2.00000 7 -31.2267 2.00000 8 -31.1453 2.00000 9 -27.3970 2.00000 10 -26.8679 2.00000 11 -26.7211 2.00000 12 -26.6975 2.00000 13 -26.6281 2.00000 14 -26.5698 2.00000 15 -26.3815 2.00000 16 -26.2405 2.00000 17 -24.8638 2.00000 18 -24.1691 2.00000 19 -24.0640 2.00000 20 -23.8544 2.00000 21 -23.8431 2.00000 22 -23.6712 2.00000 23 -23.6290 2.00000 24 -23.5858 2.00000 25 -23.4653 2.00000 26 -23.4493 2.00000 27 -23.4018 2.00000 28 -23.3754 2.00000 29 -23.3689 2.00000 30 -23.3006 2.00000 31 -23.2569 2.00000 32 -23.2469 2.00000 33 -23.1844 2.00000 34 -23.1818 2.00000 35 -23.1504 2.00000 36 -23.1067 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1.68889 -0.026254 0.015087 -0.005333 5.78662 12.86033 1.70585 -0.067676 -0.009870 0.061455 9.23821 5.54453 3.60677 -0.004758 0.052532 -0.086410 0.09445 10.74943 3.41894 0.026511 -0.007413 -0.021517 4.32086 2.93963 3.19377 0.011248 0.024729 -0.130920 4.46041 13.23646 3.72256 0.004186 0.019453 -0.083872 8.26979 1.43291 0.28043 -0.013399 -0.003934 -0.012179 4.86540 -1.49557 9.98265 0.015045 0.012790 0.009940 0.82635 2.91583 4.24531 0.011586 -0.012544 0.027945 1.06671 13.40884 4.11602 0.031764 -0.004577 0.032116 6.75271 6.63274 0.26001 -0.005742 0.022374 0.040359 5.47169 8.91036 0.61830 -0.065933 -0.006815 -0.022878 1.40694 0.90951 -0.09856 -0.048182 0.070012 0.050458 0.98505 14.47444 0.31920 -0.015559 -0.042954 -0.015464 7.53261 2.82269 4.06175 -0.009513 0.006943 0.002032 7.77263 13.35346 3.53568 -0.000932 -0.015318 -0.005445 5.20932 0.16390 7.94230 -0.031231 -0.026050 0.015907 -0.32132 7.70181 8.34452 0.044931 0.015043 0.008991 0.42710 6.46615 9.02677 0.026349 -0.050917 0.012352 3.49114 7.96397 -0.24560 0.054632 -0.050355 0.009503 3.07624 6.44381 -0.29304 0.037658 -0.006152 -0.014655 6.64966 10.63755 4.65886 0.015898 0.033786 0.003756 6.73364 5.50946 5.26242 0.007241 0.009827 0.024391 7.54716 10.33771 5.93805 0.002020 0.011258 0.022778 7.26462 5.41327 6.84939 0.001716 0.003020 -0.004821 2.52818 15.03833 8.34931 -0.044347 -0.031543 -0.061350 2.46030 0.71447 9.73002 -0.042218 0.078049 0.025080 1.35926 14.90258 9.34685 -0.025750 -0.016098 -0.047548 3.30332 1.87165 10.50555 0.010906 -0.012811 -0.143683 7.75988 11.38710 9.57035 0.053604 0.007586 -0.006925 7.92758 4.99989 8.70836 -0.024806 0.009389 0.007411 6.43149 10.52338 9.74013 -0.038376 -0.032128 0.004529 6.37027 5.27214 8.79922 0.012585 -0.010155 -0.016661 0.33015 10.12320 6.09956 -0.009250 -0.003111 0.004571 0.83888 6.10977 5.89043 -0.022854 -0.047341 0.035209 0.23302 11.36006 7.04107 0.003643 0.021554 0.001251 1.19451 4.97893 6.93112 -0.003236 0.022258 -0.026429 3.70427 8.25341 3.05323 -0.060957 0.069797 0.057142 3.98502 6.84316 2.52341 -0.010585 -0.059414 -0.006922 7.61457 1.93572 0.81090 -0.013536 0.030996 0.032399 7.74461 0.73171 -0.13860 0.016391 0.016454 -0.044157 5.09147 -0.79222 9.28602 0.038543 0.020709 -0.029977 3.87463 -1.48646 9.98086 -0.070057 -0.018756 0.005039 1.44363 2.59029 4.95622 0.009509 -0.008013 0.006905 1.72049 13.67460 4.82716 -0.045888 -0.021453 -0.045090 0.63493 2.10378 3.70324 -0.001928 0.003533 0.013068 0.79103 14.31623 3.74629 0.006813 -0.018419 -0.007197 6.22378 7.48507 0.42327 0.075114 -0.073194 -0.024439 5.31846 9.13674 1.57510 0.020603 0.005402 0.043643 7.68956 6.89680 0.41601 -0.069368 0.040662 0.018208 6.11157 9.59506 0.34008 -0.037144 0.020786 -0.052481 0.55494 1.31883 0.19860 0.104558 -0.071293 -0.048156 0.02499 14.46748 0.46991 -0.004561 -0.013330 -0.015106 2.14809 1.36077 0.35777 -0.030169 -0.021889 -0.027161 1.24104 15.47337 0.19715 0.003883 0.023103 0.007233 7.42976 1.87487 4.33474 -0.005310 -0.023332 0.006445 7.55534 14.27387 3.81244 0.000239 0.036721 0.031175 7.06215 2.89194 3.18754 0.006338 -0.000789 -0.002890 7.09712 13.10730 2.83944 -0.007418 -0.003419 0.001143 6.05989 -0.02799 7.49354 -0.031716 0.023462 -0.013777 4.52273 -0.16492 7.31255 0.006312 -0.002729 -0.006113 ----------------------------------------------------------------------------------- total drift: 0.111491 -0.029286 0.010315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4186753674 eV energy without entropy= -680.4186753674 energy(sigma->0) = -680.41867537 d Force = 0.1165562E-01[ 0.833E-02, 0.150E-01] d Energy = 0.1197363E-01-0.318E-03 d Force = 0.3695768E+01[ 0.373E+01, 0.367E+01] d Ewald = 0.3695820E+01-0.518E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011974 1 .order -0.011656 -0.014985 -0.008326 (g-gl).g = 0.529E-01 g.g = 0.571E-01 gl.gl = 0.515E-01 g(Force) = 0.571E-01 g(Stress)= 0.000E+00 ortho = 0.716E-02 gamma = 1.02549 trial = 0.23258 opt step = 0.52341 (harmonic = 0.52341) maximal distance =0.02979775 next E = -680.423563 (d E = -0.01686) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1100746E-02 (-0.3020888E+00) number of electron 560.0000005 magnetization augmentation part 34.7828988 magnetization free energy = -0.670950232767E+03 energy without entropy= -0.670950232767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6269610E-02 (-0.7096617E-02) number of electron 560.0000005 magnetization augmentation part 34.7814384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 1.0462 free energy = -0.670956502377E+03 energy without entropy= -0.670956502377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5261218E-03 (-0.1739045E-03) number of electron 560.0000005 magnetization augmentation part 34.7822300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 1.0180 1.9329 free energy = -0.670955976255E+03 energy without entropy= -0.670955976255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5947521E-04 (-0.1334904E-03) number of electron 560.0000005 magnetization augmentation part 34.7829034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 2.1266 0.9977 0.9977 free energy = -0.670955916780E+03 energy without entropy= -0.670955916780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1923605E-04 (-0.2636521E-04) number of electron 560.0000005 magnetization augmentation part 34.7829034 magnetization free energy = -0.670955936016E+03 energy without entropy= -0.670955936016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0493 2 -39.0666 3 -38.4777 4 -38.6918 5 -38.4081 6 -38.6206 7 -38.8097 8 -38.6261 9 -42.8265 10 -42.6484 11 -43.2222 12 -43.3374 13 -43.7439 14 -43.4832 15 -43.4215 16 -43.3306 17 -98.3549 18 -98.1889 19 -98.2455 20 -98.5106 21 -99.0099 22 -98.3890 23 -98.0722 24 -97.8601 25 -97.5394 26 -96.9569 27 -96.8114 28 -97.2966 29 -96.6805 30 -96.5174 31 -97.6024 32 -97.1717 33 -78.0875 34 -77.8618 35 -77.8834 36 -77.9463 37 -78.2287 38 -77.6467 39 -77.6805 40 -77.7868 41 -77.5958 42 -78.3226 43 -78.0429 44 -78.4391 45 -78.0282 46 -77.9076 47 -77.6317 48 -77.9194 49 -79.4890 50 -80.2265 51 -78.8807 52 -78.4863 53 -78.7653 54 -79.1884 55 -78.7449 56 -78.1898 57 -78.7291 58 -78.9153 59 -79.5295 60 -77.7749 61 -77.5541 62 -78.6974 63 -77.5649 64 -78.4897 65 -78.1217 66 -78.6729 67 -78.1397 68 -77.5114 69 -77.5385 70 -78.0078 71 -77.4418 72 -78.5908 73 -78.0415 74 -77.5908 75 -77.4301 76 -77.8406 77 -78.9073 78 -78.6373 79 -78.9272 80 -79.0349 81 -79.0145 82 -77.8839 83 -78.5220 84 -78.3814 85 -78.5956 86 -78.6922 87 -42.3045 88 -43.2658 89 -43.6922 90 -43.8626 91 -42.2955 92 -42.2895 93 -42.2133 94 -41.4089 95 -41.9734 96 -41.8354 97 -42.0861 98 -43.1863 99 -42.0104 100 -41.7855 101 -41.8449 102 -41.5856 103 -42.4305 104 -42.5405 105 -41.7959 106 -42.3119 107 -42.6498 108 -43.0833 109 -41.4608 110 -42.0196 111 -41.7894 112 -42.3158 113 -42.0843 114 -42.2271 115 -41.8984 116 -41.8077 117 -41.9384 118 -42.1849 119 -42.6673 120 -42.7571 121 -41.2553 122 -42.6150 123 -41.5268 124 -40.7877 125 -41.8053 126 -42.1501 127 -41.6693 128 -41.6141 129 -42.3654 130 -42.1824 E-fermi : -3.5925 XC(G=0): -4.1778 alpha+bet : -3.3226 Fermi energy: -3.5925230378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7928 2.00000 2 -31.7827 2.00000 3 -31.5410 2.00000 4 -31.4143 2.00000 5 -31.3611 2.00000 6 -31.3332 2.00000 7 -31.2288 2.00000 8 -31.1473 2.00000 9 -27.4101 2.00000 10 -26.8712 2.00000 11 -26.7251 2.00000 12 -26.7059 2.00000 13 -26.6408 2.00000 14 -26.5849 2.00000 15 -26.3755 2.00000 16 -26.2466 2.00000 17 -24.8523 2.00000 18 -24.1506 2.00000 19 -24.0362 2.00000 20 -23.8659 2.00000 21 -23.8531 2.00000 22 -23.6677 2.00000 23 -23.6299 2.00000 24 -23.5895 2.00000 25 -23.4718 2.00000 26 -23.4632 2.00000 27 -23.3978 2.00000 28 -23.3929 2.00000 29 -23.3694 2.00000 30 -23.3035 2.00000 31 -23.2657 2.00000 32 -23.2584 2.00000 33 -23.1940 2.00000 34 -23.1718 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133 -9.9534 2.00000 134 -9.9179 2.00000 135 -9.8621 2.00000 136 -9.7598 2.00000 137 -9.7188 2.00000 138 -9.6862 2.00000 139 -9.6465 2.00000 140 -9.5620 2.00000 141 -9.5018 2.00000 142 -9.4462 2.00000 143 -9.4273 2.00000 144 -9.3355 2.00000 145 -9.3252 2.00000 146 -9.3041 2.00000 147 -9.2273 2.00000 148 -9.2222 2.00000 149 -9.1595 2.00000 150 -9.0936 2.00000 151 -9.0765 2.00000 152 -9.0557 2.00000 153 -9.0168 2.00000 154 -8.9281 2.00000 155 -8.8913 2.00000 156 -8.8617 2.00000 157 -8.7063 2.00000 158 -8.5704 2.00000 159 -8.4633 2.00000 160 -8.3790 2.00000 161 -8.2631 2.00000 162 -8.1467 2.00000 163 -8.0501 2.00000 164 -8.0033 2.00000 165 -7.9921 2.00000 166 -7.8647 2.00000 167 -7.6779 2.00000 168 -7.5359 2.00000 169 -7.5228 2.00000 170 -7.4019 2.00000 171 -7.3233 2.00000 172 -7.2850 2.00000 173 -7.2019 2.00000 174 -7.1765 2.00000 175 -7.1011 2.00000 176 -7.0343 2.00000 177 -7.0271 2.00000 178 -7.0044 2.00000 179 -6.9488 2.00000 180 -6.9142 2.00000 181 -6.8620 2.00000 182 -6.8410 2.00000 183 -6.7831 2.00000 184 -6.7712 2.00000 185 -6.7532 2.00000 186 -6.7021 2.00000 187 -6.6727 2.00000 188 -6.6407 2.00000 189 -6.5803 2.00000 190 -6.5642 2.00000 191 -6.5486 2.00000 192 -6.5324 2.00000 193 -6.4905 2.00000 194 -6.4816 2.00000 195 -6.4447 2.00000 196 -6.4087 2.00000 197 -6.4000 2.00000 198 -6.3861 2.00000 199 -6.3660 2.00000 200 -6.3337 2.00000 201 -6.3088 2.00000 202 -6.2754 2.00000 203 -6.2232 2.00000 204 -6.1993 2.00000 205 -6.1761 2.00000 206 -6.1600 2.00000 207 -6.1450 2.00000 208 -6.1362 2.00000 209 -6.0430 2.00000 210 -6.0285 2.00000 211 -6.0051 2.00000 212 -5.9651 2.00000 213 -5.9600 2.00000 214 -5.9367 2.00000 215 -5.9245 2.00000 216 -5.8868 2.00000 217 -5.8616 2.00000 218 -5.8120 2.00000 219 -5.7790 2.00000 220 -5.7340 2.00000 221 -5.7032 2.00000 222 -5.6940 2.00000 223 -5.6611 2.00000 224 -5.6392 2.00000 225 -5.6336 2.00000 226 -5.6061 2.00000 227 -5.5596 2.00000 228 -5.5436 2.00000 229 -5.5023 2.00000 230 -5.4580 2.00000 231 -5.4421 2.00000 232 -5.4323 2.00000 233 -5.3842 2.00000 234 -5.2760 2.00000 235 -5.2354 2.00000 236 -5.2009 2.00000 237 -5.1591 2.00000 238 -5.1406 2.00000 239 -5.1196 2.00000 240 -5.0638 2.00000 241 -5.0435 2.00000 242 -5.0011 2.00000 243 -4.9269 2.00000 244 -4.8899 2.00000 245 -4.8684 2.00000 246 -4.8506 2.00000 247 -4.8016 2.00000 248 -4.7396 2.00000 249 -4.7227 2.00000 250 -4.6755 2.00000 251 -4.6265 2.00000 252 -4.6043 2.00000 253 -4.5972 2.00000 254 -4.5588 2.00000 255 -4.5421 2.00000 256 -4.5245 2.00000 257 -4.5060 2.00000 258 -4.4745 2.00000 259 -4.4642 2.00000 260 -4.4388 2.00000 261 -4.4164 2.00000 262 -4.4143 2.00000 263 -4.4016 2.00000 264 -4.3873 2.00000 265 -4.3544 2.00000 266 -4.3361 2.00000 267 -4.2877 2.00000 268 -4.2504 2.00000 269 -4.2415 2.00000 270 -4.2276 2.00000 271 -4.1701 2.00000 272 -4.1621 2.00000 273 -4.1413 2.00000 274 -4.1183 2.00000 275 -4.0659 2.00000 276 -4.0148 2.00000 277 -4.0086 2.00000 278 -3.9592 2.00000 279 -3.9134 2.00000 280 -3.8352 2.00000 281 0.6253 0.00000 282 1.0229 0.00000 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-.225E+02 -.570E+02 -.193E+02 0.175E+02 0.564E+01 0.250E+01 0.495E+01 0.102E-02 0.497E-03 0.843E-03 ----------------------------------------------------------------------------------------------- 0.362E+02 0.191E+02 -.192E+02 0.107E-12 0.853E-13 0.810E-12 -.362E+02 -.191E+02 0.192E+02 0.693E-02 -.149E-01 0.660E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19743 8.33841 3.81830 -0.010404 -0.001284 0.022448 5.30867 7.88477 6.49854 -0.001117 0.002853 -0.039836 5.68791 13.11256 5.93426 0.008670 0.020396 0.023512 5.69829 2.82263 6.53976 0.018681 0.003205 -0.010683 0.10925 -0.02617 6.15791 0.004521 0.021539 0.011241 3.81343 0.16455 3.55778 -0.002507 -0.004423 0.002519 2.85716 4.93390 4.17380 -0.001296 -0.017268 0.025410 2.79081 11.06163 4.56746 -0.007375 -0.007981 -0.013128 9.00611 12.20411 4.71871 -0.010085 0.012084 -0.004416 8.88217 4.00484 5.08033 -0.035898 0.003183 -0.007154 1.97705 13.15120 1.38734 -0.029832 0.046473 -0.002667 1.69441 2.84976 8.54051 -0.027328 -0.032137 0.005041 1.59531 7.61125 1.46489 0.048350 -0.006566 0.069948 2.18747 8.14324 8.06203 0.000350 -0.020059 -0.005354 6.48373 4.97948 1.38589 -0.013409 -0.022802 0.036949 5.78011 12.86887 9.50093 -0.007217 0.012977 -0.019971 8.52750 13.37151 7.87151 -0.069008 -0.077783 -0.045978 8.70652 2.54380 8.10597 0.325902 0.007873 -0.195627 4.19915 10.50243 8.22641 -0.060205 -0.032474 -0.039794 3.69769 5.34832 8.08734 -0.037520 -0.116816 -0.045234 -0.13338 5.61909 2.14191 0.047834 0.092860 0.004482 0.19547 10.50914 1.93291 -0.053118 -0.051725 0.025806 4.69883 3.04353 1.76400 0.000958 -0.000978 -0.057812 4.43589 13.04588 2.25433 0.003967 0.026187 -0.075222 2.00066 8.01599 5.68535 0.007474 -0.015712 -0.000306 8.22860 8.65460 6.90992 -0.001900 -0.016045 -0.013051 2.92756 14.50210 6.35279 -0.009035 0.005431 0.000419 2.68152 2.05560 6.45784 -0.015002 0.010252 0.022715 6.68091 0.00009 5.02954 -0.015583 0.001449 0.007231 0.64545 0.07855 3.10919 0.007276 0.038466 -0.004643 5.89926 6.12308 3.45980 0.007963 -0.014920 0.003106 5.26165 9.51043 3.66803 -0.006985 -0.026723 -0.036066 4.23687 11.87125 8.85020 -0.015965 0.000631 0.024698 4.65865 4.66066 8.95127 0.024405 -0.012191 0.045703 8.90433 12.00208 8.32655 0.013974 0.055284 0.001294 9.37572 3.81419 8.61598 -0.016485 0.022193 -0.018267 7.07340 13.61746 8.24573 -0.004327 0.004413 -0.011587 7.39782 2.32426 8.68262 -0.157537 -0.069578 0.107510 9.35126 14.42339 8.45671 0.038903 0.016476 0.010536 0.12279 1.48336 8.42885 -0.080675 0.048807 0.008753 5.23161 9.63146 8.83370 -0.003091 -0.008414 0.019890 3.55876 6.79844 8.47193 -0.008199 0.040483 -0.010996 2.83131 9.92061 8.48989 0.099313 0.058457 -0.004027 2.31500 4.73551 8.29168 0.049604 0.036496 0.005323 8.58831 13.43583 6.37006 0.012500 0.028804 0.028633 8.61325 2.62808 6.60001 0.029665 0.002589 0.174792 4.41086 10.62737 6.76615 0.001791 -0.011402 0.017128 4.08775 5.26986 6.66062 -0.015258 0.044996 0.033854 0.50642 7.41501 8.84224 -0.061878 -0.044513 -0.037813 2.72742 7.35030 -0.20997 0.052303 -0.000023 -0.045974 7.36262 11.02164 5.23636 0.024461 0.008119 -0.018285 7.37360 5.10141 5.88951 -0.030751 0.040136 -0.058450 2.29505 15.21888 9.30181 -0.019180 0.036156 0.126971 2.52978 1.71010 9.94489 0.166071 0.075993 0.100094 6.91417 11.32552 10.09319 -0.043149 -0.035458 0.001319 7.21805 5.62990 8.43058 -0.057727 0.015372 0.010759 0.52602 11.08475 6.12339 -0.010982 0.025627 0.034771 0.72538 5.14655 6.07641 -0.007999 0.011080 -0.026916 3.24249 7.48038 2.63146 0.055074 0.008300 0.017008 4.45727 4.44943 1.22557 0.027921 -0.037692 0.023631 3.49455 11.89515 1.91864 0.094213 0.016616 0.025597 8.53414 4.72003 1.42914 0.058919 -0.009174 0.002791 8.54433 9.97572 1.41372 0.024585 0.048523 -0.021664 1.30333 5.40757 1.81087 -0.058774 -0.060144 -0.048760 0.57721 11.78744 1.27252 -0.053846 0.016257 -0.063913 9.22299 7.05644 1.67249 -0.022539 -0.041652 0.043978 1.32718 9.52390 1.75490 0.004992 -0.035213 -0.020782 4.08883 2.00049 0.95128 0.028839 0.026374 0.043552 3.70348 14.23194 1.62513 0.029019 -0.052676 0.075381 6.25529 2.97528 1.68774 -0.033992 0.025949 0.017896 5.78552 12.86358 1.70635 -0.120710 -0.015882 0.083197 9.23780 5.54606 3.60726 -0.012082 0.033180 -0.044571 0.09277 10.74861 3.41755 0.002204 0.013901 0.021828 4.31920 2.94160 3.19055 -0.010011 -0.006164 -0.060603 4.45797 13.23694 3.72339 -0.002204 0.008983 -0.050850 8.27034 1.43488 0.27968 -0.005721 0.004527 -0.006375 4.86418 -1.49578 9.98233 0.016680 0.009179 -0.007358 0.82718 2.91611 4.24592 -0.018296 -0.002037 -0.004160 1.06738 13.40887 4.11639 -0.015301 -0.011524 -0.015494 6.75324 6.63163 0.26197 0.112526 0.006353 0.018604 5.46588 8.90648 0.61720 -0.054101 0.008189 -0.050049 1.40716 0.90939 -0.09868 0.033302 0.050467 0.039023 0.98484 14.47427 0.31745 -0.025734 -0.049136 -0.012600 7.53240 2.82410 4.06215 -0.014394 0.016391 0.003321 7.77180 13.35476 3.53639 0.019555 -0.132140 -0.032920 5.20716 0.16313 7.94185 -0.012254 -0.013359 0.020781 -0.32124 7.69991 8.34537 0.074097 -0.013598 0.028218 0.43069 6.46014 9.02473 0.018327 -0.013968 -0.003468 3.49604 7.96094 -0.24234 0.038982 -0.055867 0.012701 3.07836 6.44136 -0.29452 0.011907 0.041942 -0.004849 6.64871 10.63790 4.65955 0.012843 0.032396 -0.002403 6.73620 5.51072 5.26264 0.017390 0.001064 0.034179 7.54613 10.33995 5.93849 0.005010 -0.003033 0.036816 7.26453 5.41478 6.84972 0.005866 0.006308 0.017953 2.52557 15.03738 8.34950 -0.009664 -0.029647 -0.105295 2.45987 0.71540 9.73157 -0.044493 0.018919 0.015105 1.35937 14.90313 9.34572 0.013507 0.002965 -0.030043 3.31988 1.87019 10.48943 -0.077451 -0.033477 -0.194611 7.75911 11.38773 9.56998 0.049450 -0.009068 -0.010151 7.92636 5.00113 8.70789 0.012978 -0.013761 0.019207 6.42877 10.52240 9.74018 -0.007397 -0.017182 0.007913 6.36965 5.27372 8.80021 0.042635 0.004205 -0.029043 0.32618 10.12338 6.10028 -0.012374 -0.017453 0.008196 0.83963 6.10743 5.89303 -0.022853 -0.033384 0.027690 0.23299 11.36195 7.04050 0.010203 0.007634 -0.015606 1.19511 4.97649 6.93137 0.008463 0.010373 0.002908 3.70362 8.25534 3.05716 -0.056374 0.012514 0.031924 3.98588 6.84098 2.52395 -0.014789 -0.021130 0.006601 7.61516 1.93725 0.81115 -0.013739 0.015804 0.021124 7.74551 0.73751 -0.14641 0.013396 0.026720 -0.035373 5.09206 -0.79343 9.28373 0.006717 -0.000076 -0.005549 3.87255 -1.48870 9.98155 -0.030923 -0.001065 -0.009296 1.44414 2.59216 4.95682 0.021302 -0.022392 0.021378 1.71962 13.67499 4.82641 -0.003076 -0.010035 -0.001484 0.63621 2.10426 3.70307 0.004072 0.006833 0.022877 0.79170 14.31645 3.74580 0.008512 -0.028001 -0.003309 6.22720 7.48286 0.42108 -0.005792 -0.007991 -0.006640 5.31596 9.13268 1.57447 0.022186 0.009928 0.045526 7.68990 6.89907 0.41892 -0.086354 0.015163 0.008316 6.10286 9.59331 0.33484 -0.067208 -0.002799 -0.035531 0.55657 1.31841 0.19706 0.043282 -0.039989 -0.024859 0.02348 14.46660 0.46298 0.023589 -0.011585 -0.017989 2.14883 1.36172 0.35667 -0.043689 -0.031796 -0.036793 1.24188 15.47362 0.19709 -0.006489 0.008666 0.006919 7.42960 1.87638 4.33526 -0.003650 -0.027314 0.008475 7.55596 14.27235 3.81439 -0.029562 0.137696 0.050253 7.06166 2.89289 3.18809 0.005165 0.000595 -0.012112 7.09644 13.10769 2.83963 -0.001953 0.011384 0.012879 6.05672 -0.02845 7.49128 -0.021086 0.022692 -0.016156 4.52039 -0.16477 7.31200 -0.005740 -0.005650 -0.006687 ----------------------------------------------------------------------------------- total drift: 0.064524 0.008225 0.036256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4257629046 eV energy without entropy= -680.4257629046 energy(sigma->0) = -680.42576290 d Force = 0.6616385E-02[ 0.282E-02, 0.104E-01] d Energy = 0.7087537E-02-0.471E-03 d Force = 0.4703146E+01[ 0.475E+01, 0.466E+01] d Ewald = 0.4703292E+01-0.147E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5062479E-03 (-0.4149930E-01) number of electron 560.0000011 magnetization augmentation part 34.7837520 magnetization free energy = -0.670955410532E+03 energy without entropy= -0.670955410532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8839737E-03 (-0.9731110E-03) number of electron 560.0000011 magnetization augmentation part 34.7831454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 1.0488 free energy = -0.670956294506E+03 energy without entropy= -0.670956294506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5059264E-04 (-0.2280448E-04) number of electron 560.0000011 magnetization augmentation part 34.7831454 magnetization free energy = -0.670956243913E+03 energy without entropy= -0.670956243913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0494 2 -39.0697 3 -38.4787 4 -38.6955 5 -38.4090 6 -38.6212 7 -38.8098 8 -38.6270 9 -42.8274 10 -42.6475 11 -43.2213 12 -43.3362 13 -43.7438 14 -43.4816 15 -43.4227 16 -43.3333 17 -98.3569 18 -98.1909 19 -98.2485 20 -98.5126 21 -99.0111 22 -98.3879 23 -98.0697 24 -97.8604 25 -97.5394 26 -96.9563 27 -96.8117 28 -97.2965 29 -96.6809 30 -96.5169 31 -97.6036 32 -97.1731 33 -78.0926 34 -77.8668 35 -77.8832 36 -77.9430 37 -78.2283 38 -77.6611 39 -77.6894 40 -77.7833 41 -77.6017 42 -78.3267 43 -78.0402 44 -78.4369 45 -78.0278 46 -77.9032 47 -77.6335 48 -77.9227 49 -79.4836 50 -80.2255 51 -78.8822 52 -78.4885 53 -78.7660 54 -79.1905 55 -78.7444 56 -78.1923 57 -78.7287 58 -78.9157 59 -79.5266 60 -77.7656 61 -77.5575 62 -78.7029 63 -77.5632 64 -78.4882 65 -78.1237 66 -78.6705 67 -78.1372 68 -77.5094 69 -77.5378 70 -78.0052 71 -77.4388 72 -78.5924 73 -78.0376 74 -77.5954 75 -77.4320 76 -77.8378 77 -78.9053 78 -78.6365 79 -78.9279 80 -79.0451 81 -79.0167 82 -77.8841 83 -78.5188 84 -78.3836 85 -78.5949 86 -78.6956 87 -42.2964 88 -43.2592 89 -43.6882 90 -43.8565 91 -42.2975 92 -42.2885 93 -42.2163 94 -41.4144 95 -41.9795 96 -41.8442 97 -42.0825 98 -43.1733 99 -42.0097 100 -41.7902 101 -41.8441 102 -41.5850 103 -42.4314 104 -42.5407 105 -41.7936 106 -42.3152 107 -42.6444 108 -43.0798 109 -41.4570 110 -42.0154 111 -41.7855 112 -42.3120 113 -42.0875 114 -42.2351 115 -41.8967 116 -41.8058 117 -41.9576 118 -42.1870 119 -42.6714 120 -42.7523 121 -41.2623 122 -42.6095 123 -41.5241 124 -40.7835 125 -41.8065 126 -42.1630 127 -41.6701 128 -41.6112 129 -42.3683 130 -42.1868 E-fermi : -3.5764 XC(G=0): -4.1784 alpha+bet : -3.3226 Fermi energy: -3.5763560842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7956 2.00000 2 -31.7830 2.00000 3 -31.5412 2.00000 4 -31.4180 2.00000 5 -31.3620 2.00000 6 -31.3338 2.00000 7 -31.2298 2.00000 8 -31.1481 2.00000 9 -27.4155 2.00000 10 -26.8723 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0.000153 0.004221 -0.039697 5.68747 13.11233 5.93463 0.008087 0.022305 0.022755 5.69861 2.82281 6.54002 0.016712 0.002464 -0.011454 0.10900 -0.02574 6.15804 0.005180 0.023844 0.011857 3.81342 0.16485 3.55803 -0.003006 -0.003953 0.002997 2.85763 4.93414 4.17469 -0.003184 -0.017892 0.022682 2.79051 11.06098 4.56706 -0.006921 -0.006731 -0.013610 9.00579 12.20434 4.71908 -0.009511 0.009186 -0.009914 8.88174 4.00496 5.08049 -0.026914 0.002184 -0.006177 1.97679 13.15097 1.38818 -0.040640 0.055380 -0.009072 1.69498 2.84983 8.54139 -0.036946 -0.034887 0.004182 1.59601 7.61087 1.46482 0.049440 0.000248 0.075417 2.18841 8.14354 8.06168 -0.015005 -0.028459 -0.001677 6.48512 4.98066 1.38550 -0.031411 -0.047362 0.045371 5.77986 12.86862 9.50061 -0.005577 0.015898 -0.016611 8.52768 13.37212 7.87184 -0.098686 -0.111770 -0.063660 8.70577 2.54431 8.10670 0.444805 0.031822 -0.261423 4.19933 10.50246 8.22624 -0.104628 -0.051561 -0.059311 3.69816 5.34835 8.08788 -0.077105 -0.122310 -0.049791 -0.13288 5.61846 2.14242 0.079510 0.120746 0.008606 0.19486 10.50933 1.93262 -0.065495 -0.072765 0.038546 4.69896 3.04318 1.76379 0.013383 0.030511 -0.112003 4.43502 13.04609 2.25482 0.032656 0.040092 -0.087727 2.00076 8.01529 5.68526 0.008164 -0.015688 -0.000573 8.22894 8.65563 6.91045 -0.002380 -0.016932 -0.013398 2.92720 14.50208 6.35286 -0.008310 0.006221 0.000948 2.68183 2.05591 6.45832 -0.014536 0.010117 0.023067 6.68088 0.00057 5.02957 -0.016653 0.001665 0.009065 0.64578 0.07854 3.10937 0.006613 0.038287 -0.004900 5.89907 6.12251 3.46000 0.009992 -0.014691 0.003943 5.26227 9.51044 3.66720 -0.007907 -0.025619 -0.035359 4.23692 11.87065 8.84945 -0.014923 0.025823 0.039905 4.65796 4.66090 8.95233 0.046158 -0.019406 0.056341 8.90393 12.00229 8.32656 0.021298 0.051598 0.005448 9.37538 3.81480 8.61604 -0.023859 0.021828 -0.017474 7.07314 13.61733 8.24559 -0.000364 0.008638 -0.007459 7.39929 2.32463 8.68303 -0.269317 -0.076791 0.146666 9.35086 14.42378 8.45683 0.051187 0.031413 0.019525 0.12300 1.48452 8.42949 -0.081585 0.042632 0.006492 5.23081 9.63133 8.83349 0.023374 -0.023251 0.034140 3.55907 6.79859 8.47202 -0.004363 0.031141 -0.015959 2.83077 9.92043 8.48963 0.119052 0.071394 -0.007788 2.31486 4.73498 8.29263 0.070962 0.052965 -0.003602 8.58780 13.43597 6.37024 0.017913 0.034025 0.029974 8.61334 2.62886 6.59987 0.027139 -0.010063 0.204274 4.41053 10.62744 6.76593 0.002619 -0.016166 0.018924 4.08867 5.26868 6.66130 -0.025544 0.056867 0.042675 0.50667 7.41332 8.84226 -0.061951 -0.036627 -0.049350 2.72840 7.34986 -0.20945 0.072373 -0.017079 -0.050102 7.36194 11.02221 5.23662 0.030806 0.007924 -0.022153 7.37412 5.10159 5.89011 -0.039885 0.040674 -0.074781 2.29545 15.21926 9.30163 -0.057866 0.016047 0.131515 2.52904 1.70932 9.94717 0.217564 0.112714 0.120058 6.91414 11.32476 10.09342 -0.052187 -0.028569 -0.001231 7.21802 5.63037 8.43055 -0.082730 0.020139 0.013609 0.52579 11.08447 6.12318 -0.013365 0.041323 0.040848 0.72586 5.14565 6.07668 -0.010076 0.006640 -0.032264 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0.005722 0.007970 0.026091 0.79195 14.31653 3.74561 0.008721 -0.031219 -0.001883 6.22847 7.48205 0.42026 -0.035748 0.016344 -0.000293 5.31503 9.13116 1.57424 0.023332 0.011861 0.044889 7.69002 6.89992 0.42000 -0.092366 0.005936 0.004542 6.09962 9.59266 0.33290 -0.077579 -0.011568 -0.028801 0.55718 1.31825 0.19648 0.020789 -0.028329 -0.016405 0.02292 14.46627 0.46040 0.034548 -0.010405 -0.018133 2.14911 1.36207 0.35627 -0.049565 -0.035470 -0.040483 1.24220 15.47372 0.19706 -0.010653 0.003642 0.007018 7.42954 1.87695 4.33545 -0.003269 -0.028472 0.009059 7.55619 14.27178 3.81511 -0.041197 0.175946 0.057391 7.06148 2.89325 3.18830 0.004742 0.001343 -0.014941 7.09619 13.10783 2.83971 -0.000323 0.016771 0.016838 6.05554 -0.02861 7.49044 -0.016562 0.022722 -0.017236 4.51952 -0.16472 7.31180 -0.010416 -0.006485 -0.006928 ----------------------------------------------------------------------------------- total drift: 0.081438 -0.015523 0.044849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4261658429 eV energy without entropy= -680.4261658429 energy(sigma->0) = -680.42616584 d Force = 0.3326948E-03[-0.384E-03, 0.105E-02] d Energy = 0.4029383E-03-0.702E-04 d Force = 0.1771374E+01[ 0.178E+01, 0.177E+01] d Ewald = 0.1771384E+01-0.937E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3804960E-02 (-0.2158370E+00) number of electron 560.0000021 magnetization augmentation part 34.7893174 magnetization free energy = -0.670960099466E+03 energy without entropy= -0.670960099466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4268720E-02 (-0.4891456E-02) number of electron 560.0000021 magnetization augmentation part 34.7873062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 0.9933 free energy = -0.670964368186E+03 energy without entropy= -0.670964368186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3021255E-03 (-0.1156977E-03) number of electron 560.0000021 magnetization augmentation part 34.7883017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 1.0281 1.9414 free energy = -0.670964066060E+03 energy without entropy= -0.670964066060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3365313E-04 (-0.9508217E-04) number of electron 560.0000021 magnetization augmentation part 34.7883017 magnetization free energy = -0.670964032407E+03 energy without entropy= -0.670964032407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0528 2 -39.0777 3 -38.4824 4 -38.7020 5 -38.4168 6 -38.6249 7 -38.8127 8 -38.6313 9 -42.8315 10 -42.6534 11 -43.2201 12 -43.3462 13 -43.7502 14 -43.4810 15 -43.4249 16 -43.3369 17 -98.3611 18 -98.1885 19 -98.2481 20 -98.5176 21 -99.0073 22 -98.3847 23 -98.0615 24 -97.8550 25 -97.5422 26 -96.9576 27 -96.8165 28 -97.3041 29 -96.6894 30 -96.5187 31 -97.6074 32 -97.1794 33 -78.0991 34 -77.8650 35 -77.8940 36 -77.9383 37 -78.2302 38 -77.6293 39 -77.6865 40 -77.8046 41 -77.6029 42 -78.3205 43 -78.0419 44 -78.4410 45 -78.0367 46 -77.9249 47 -77.6360 48 -77.9410 49 -79.4776 50 -80.2260 51 -78.8846 52 -78.4970 53 -78.7654 54 -79.1892 55 -78.7415 56 -78.1927 57 -78.7325 58 -78.9211 59 -79.5279 60 -77.7522 61 -77.5589 62 -78.7037 63 -77.5633 64 -78.4829 65 -78.1184 66 -78.6790 67 -78.1396 68 -77.5037 69 -77.5385 70 -77.9958 71 -77.4471 72 -78.5913 73 -78.0360 74 -77.6047 75 -77.4190 76 -77.8329 77 -78.9012 78 -78.6404 79 -78.9321 80 -79.0670 81 -79.0174 82 -77.8880 83 -78.5144 84 -78.3905 85 -78.5973 86 -78.7015 87 -42.3017 88 -43.2441 89 -43.6833 90 -43.8538 91 -42.3034 92 -42.3074 93 -42.2191 94 -41.4188 95 -41.9613 96 -41.8465 97 -42.0832 98 -43.1911 99 -41.9987 100 -41.7880 101 -41.8398 102 -41.5955 103 -42.4269 104 -42.5544 105 -41.8017 106 -42.3209 107 -42.6418 108 -43.0783 109 -41.4459 110 -42.0122 111 -41.7768 112 -42.2961 113 -42.0906 114 -42.2465 115 -41.9008 116 -41.8094 117 -41.9925 118 -42.1821 119 -42.7085 120 -42.7611 121 -41.2830 122 -42.6076 123 -41.5410 124 -40.7745 125 -41.8108 126 -42.1476 127 -41.6744 128 -41.6157 129 -42.3747 130 -42.1906 E-fermi : -3.5791 XC(G=0): -4.1812 alpha+bet : -3.3226 Fermi energy: -3.5791032133 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19756 8.33784 3.81790 -0.009753 0.000126 0.025853 5.30805 7.88457 6.49617 0.004013 0.004921 -0.034732 5.68658 13.11203 5.93566 0.005172 0.024595 0.016613 5.69947 2.82324 6.54050 0.018355 -0.001744 -0.006203 0.10849 -0.02457 6.15845 0.004451 0.022685 0.010955 3.81336 0.16547 3.55861 -0.004292 -0.005104 0.000663 2.85865 4.93451 4.17689 -0.002610 -0.021746 0.017502 2.78979 11.05947 4.56604 -0.008336 -0.006769 -0.015840 9.00499 12.20496 4.71981 -0.005937 0.000492 -0.016837 8.88053 4.00527 5.08079 -0.012584 0.005262 -0.011725 1.97582 13.15099 1.38995 -0.058508 0.062021 -0.018134 1.69589 2.84966 8.54338 -0.028914 -0.038700 0.021153 1.59804 7.61001 1.46539 0.051541 0.013640 0.081516 2.19034 8.14394 8.06090 -0.046344 -0.041827 0.012081 6.48792 4.98285 1.38507 -0.057954 -0.103030 0.064129 5.77927 12.86821 9.49976 -0.006979 0.008944 -0.005389 8.52715 13.37240 7.87199 -0.087218 -0.063041 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-0.007037 -0.001656 ----------------------------------------------------------------------------------- total drift: 0.169070 -0.043415 -0.058283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4340469096 eV energy without entropy= -680.4340469096 energy(sigma->0) = -680.43404691 d Force = 0.7286299E-02[ 0.440E-02, 0.102E-01] d Energy = 0.7881067E-02-0.595E-03 d Force = 0.4192263E+01[ 0.423E+01, 0.416E+01] d Ewald = 0.4192174E+01 0.890E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007881 1 .order -0.007286 -0.010174 -0.004398 (g-gl).g = 0.689E-01 g.g = 0.553E-01 gl.gl = 0.571E-01 g(Force) = 0.553E-01 g(Stress)= 0.000E+00 ortho =-0.355E-02 gamma = 1.20684 trial = 0.19954 opt step = 0.28082 (harmonic = 0.35147) maximal distance =0.01767125 next E = -680.434983 (d E = -0.00882) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1031504E-02 (-0.3639423E-01) number of electron 560.0000025 magnetization augmentation part 34.7909497 magnetization free energy = -0.670965097564E+03 energy without entropy= -0.670965097564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7715162E-03 (-0.8844488E-03) number of electron 560.0000025 magnetization augmentation part 34.7898550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 0.9766 free energy = -0.670965869081E+03 energy without entropy= -0.670965869081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4534274E-04 (-0.2233776E-04) number of electron 560.0000025 magnetization augmentation part 34.7898550 magnetization free energy = -0.670965823738E+03 energy without entropy= -0.670965823738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0544 2 -39.0805 3 -38.4840 4 -38.7046 5 -38.4203 6 -38.6265 7 -38.8144 8 -38.6328 9 -42.8330 10 -42.6564 11 -43.2199 12 -43.3502 13 -43.7523 14 -43.4811 15 -43.4261 16 -43.3375 17 -98.3632 18 -98.1907 19 -98.2509 20 -98.5188 21 -99.0100 22 -98.3850 23 -98.0620 24 -97.8582 25 -97.5438 26 -96.9578 27 -96.8185 28 -97.3069 29 -96.6922 30 -96.5196 31 -97.6093 32 -97.1816 33 -78.0957 34 -77.8701 35 -77.8940 36 -77.9461 37 -78.2342 38 -77.6132 39 -77.6884 40 -77.8086 41 -77.6023 42 -78.3173 43 -78.0457 44 -78.4466 45 -78.0381 46 -77.9322 47 -77.6415 48 -77.9428 49 -79.4724 50 -80.2234 51 -78.8881 52 -78.5014 53 -78.7655 54 -79.1896 55 -78.7380 56 -78.1969 57 -78.7333 58 -78.9249 59 -79.5256 60 -77.7470 61 -77.5601 62 -78.6990 63 -77.5713 64 -78.4898 65 -78.1157 66 -78.6757 67 -78.1336 68 -77.5077 69 -77.5430 70 -77.9966 71 -77.4395 72 -78.5952 73 -78.0336 74 -77.5986 75 -77.4202 76 -77.8307 77 -78.8960 78 -78.6409 79 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0.17573 0.56888 ------------------------------------------------------------------------------------- Total -4.83779 -3.44033 -2.80856 -3.23831 0.41662 0.17841 in kB -2.18600 -1.55454 -1.26907 -1.46326 0.18825 0.08062 external pressure = -1.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.602E+02 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3.70317 0.007146 -0.000255 0.025282 0.79285 14.31636 3.74501 0.004791 -0.031397 -0.002347 6.23197 7.47970 0.41770 -0.101437 0.057888 0.010904 5.31244 9.12658 1.57411 0.029666 0.006817 0.006204 7.68917 6.90264 0.42346 0.009698 0.009930 0.011363 6.08841 9.59047 0.32641 -0.091180 -0.017134 -0.019561 0.55936 1.31737 0.19446 -0.057753 0.017046 0.015879 0.02162 14.46511 0.45208 0.027515 -0.011636 -0.014886 2.14930 1.36269 0.35444 0.002586 -0.000799 -0.005246 1.24304 15.47406 0.19708 -0.024850 -0.031664 0.007574 7.42932 1.87832 4.33618 -0.001766 -0.011923 0.002615 7.55634 14.27239 3.81817 -0.028759 0.095769 0.025511 7.06097 2.89437 3.18875 0.001485 0.003599 -0.023624 7.09541 13.10852 2.84017 -0.009774 0.017832 0.011233 6.05163 -0.02884 7.48758 -0.007022 0.027390 -0.011442 4.51666 -0.16464 7.31107 -0.020616 -0.007497 0.000305 ----------------------------------------------------------------------------------- total drift: 0.109677 0.008342 0.026677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4358755136 eV energy without entropy= -680.4358755136 energy(sigma->0) = -680.43587551 d Force = 0.1594963E-02[ 0.140E-02, 0.179E-02] d Energy = 0.1828604E-02-0.234E-03 d Force = 0.1728355E+01[ 0.173E+01, 0.172E+01] d Ewald = 0.1728349E+01 0.544E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1450429E-02 (-0.1427234E+00) number of electron 560.0000030 magnetization augmentation part 34.7950723 magnetization free energy = -0.670964418652E+03 energy without entropy= -0.670964418652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2765928E-02 (-0.3208586E-02) number of electron 560.0000030 magnetization augmentation part 34.7933280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.670967184580E+03 energy without entropy= -0.670967184580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1965572E-03 (-0.7864122E-04) number of electron 560.0000030 magnetization augmentation part 34.7941680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 1.0309 1.9448 free energy = -0.670966988022E+03 energy without entropy= -0.670966988022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1774856E-04 (-0.6306207E-04) number of electron 560.0000030 magnetization augmentation part 34.7941680 magnetization free energy = -0.670966970274E+03 energy without entropy= -0.670966970274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0588 2 -39.0874 3 -38.4880 4 -38.7099 5 -38.4294 6 -38.6309 7 -38.8186 8 -38.6374 9 -42.8379 10 -42.6644 11 -43.2195 12 -43.3608 13 -43.7594 14 -43.4819 15 -43.4285 16 -43.3391 17 -98.3667 18 -98.1889 19 -98.2502 20 -98.5230 21 -99.0076 22 -98.3836 23 -98.0561 24 -97.8536 25 -97.5476 26 -96.9600 27 -96.8234 28 -97.3155 29 -96.7007 30 -96.5229 31 -97.6135 32 -97.1879 33 -78.1009 34 -77.8676 35 -77.9034 36 -77.9418 37 -78.2353 38 -77.5866 39 -77.6863 40 -77.8263 41 -77.6028 42 -78.3129 43 -78.0471 44 -78.4504 45 -78.0461 46 -77.9507 47 -77.6433 48 -77.9585 49 -79.4689 50 -80.2250 51 -78.8911 52 -78.5095 53 -78.7638 54 -79.1878 55 -78.7349 56 -78.1963 57 -78.7378 58 -78.9315 59 -79.5283 60 -77.7369 61 -77.5617 62 -78.7009 63 -77.5727 64 -78.4857 65 -78.1123 66 -78.6841 67 -78.1368 68 -77.5038 69 -77.5438 70 -77.9899 71 -77.4474 72 -78.5952 73 -78.0332 74 -77.6077 75 -77.4100 76 -77.8279 77 -78.8911 78 -78.6465 79 -78.9396 80 -79.0983 81 -79.0271 82 -77.8958 83 -78.5105 84 -78.4023 85 -78.5999 86 -78.7089 87 -42.3081 88 -43.2308 89 -43.6791 90 -43.8520 91 -42.3126 92 -42.3314 93 -42.2238 94 -41.4260 95 -41.9394 96 -41.8475 97 -42.0817 98 -43.2018 99 -41.9834 100 -41.7849 101 -41.8335 102 -41.6069 103 -42.4240 104 -42.5734 105 -41.8129 106 -42.3328 107 -42.6411 108 -43.0793 109 -41.4343 110 -42.0075 111 -41.7635 112 -42.2750 113 -42.0979 114 -42.2630 115 -41.9082 116 -41.8156 117 -42.0366 118 -42.1788 119 -42.7551 120 -42.7694 121 -41.3104 122 -42.6063 123 -41.5635 124 -40.7649 125 -41.8180 126 -42.1319 127 -41.6823 128 -41.6223 129 -42.3802 130 -42.1962 E-fermi : -3.5831 XC(G=0): -4.1833 alpha+bet : -3.3226 Fermi energy: -3.5830597405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4546 2.00000 53 -22.3905 2.00000 54 -22.3863 2.00000 55 -22.3190 2.00000 56 -22.3082 2.00000 57 -22.2702 2.00000 58 -22.2587 2.00000 59 -22.2008 2.00000 60 -22.0636 2.00000 61 -21.9061 2.00000 62 -21.7890 2.00000 63 -17.3134 2.00000 64 -17.1660 2.00000 65 -16.9962 2.00000 66 -16.8843 2.00000 67 -16.6538 2.00000 68 -16.4395 2.00000 69 -16.2901 2.00000 70 -16.1871 2.00000 71 -15.3824 2.00000 72 -15.3347 2.00000 73 -15.3097 2.00000 74 -15.2938 2.00000 75 -15.2752 2.00000 76 -15.2173 2.00000 77 -15.1258 2.00000 78 -15.0785 2.00000 79 -15.0402 2.00000 80 -14.9590 2.00000 81 -14.9523 2.00000 82 -14.9334 2.00000 83 -14.9253 2.00000 84 -14.9165 2.00000 85 -14.8567 2.00000 86 -14.8514 2.00000 87 -14.8386 2.00000 88 -14.8254 2.00000 89 -14.8035 2.00000 90 -14.7583 2.00000 91 -14.7446 2.00000 92 -14.7163 2.00000 93 -14.6615 2.00000 94 -14.6296 2.00000 95 -13.0671 2.00000 96 -12.8285 2.00000 97 -12.7110 2.00000 98 -12.6566 2.00000 99 -12.5854 2.00000 100 -12.4605 2.00000 101 -12.2705 2.00000 102 -12.1722 2.00000 103 -11.9173 2.00000 104 -11.8265 2.00000 105 -11.8112 2.00000 106 -11.7822 2.00000 107 -11.5836 2.00000 108 -11.5243 2.00000 109 -11.5166 2.00000 110 -11.4095 2.00000 111 -11.3494 2.00000 112 -11.2688 2.00000 113 -11.1907 2.00000 114 -11.1812 2.00000 115 -11.0957 2.00000 116 -11.0719 2.00000 117 -10.9842 2.00000 118 -10.9757 2.00000 119 -10.9258 2.00000 120 -10.9045 2.00000 121 -10.8345 2.00000 122 -10.8080 2.00000 123 -10.7904 2.00000 124 -10.5457 2.00000 125 -10.5288 2.00000 126 -10.4694 2.00000 127 -10.3842 2.00000 128 -10.3700 2.00000 129 -10.2980 2.00000 130 -10.2679 2.00000 131 -10.2163 2.00000 132 -10.0641 2.00000 133 -9.9662 2.00000 134 -9.9300 2.00000 135 -9.8729 2.00000 136 -9.7703 2.00000 137 -9.7263 2.00000 138 -9.6800 2.00000 139 -9.6390 2.00000 140 -9.5678 2.00000 141 -9.5064 2.00000 142 -9.4559 2.00000 143 -9.4117 2.00000 144 -9.3380 2.00000 145 -9.3228 2.00000 146 -9.3128 2.00000 147 -9.2391 2.00000 148 -9.2147 2.00000 149 -9.1624 2.00000 150 -9.0954 2.00000 151 -9.0715 2.00000 152 -9.0498 2.00000 153 -8.9993 2.00000 154 -8.9771 2.00000 155 -8.8812 2.00000 156 -8.8520 2.00000 157 -8.7162 2.00000 158 -8.5593 2.00000 159 -8.4856 2.00000 160 -8.3880 2.00000 161 -8.2605 2.00000 162 -8.1451 2.00000 163 -8.0315 2.00000 164 -8.0245 2.00000 165 -8.0159 2.00000 166 -7.8806 2.00000 167 -7.6938 2.00000 168 -7.5511 2.00000 169 -7.5384 2.00000 170 -7.4098 2.00000 171 -7.3225 2.00000 172 -7.2912 2.00000 173 -7.2100 2.00000 174 -7.1914 2.00000 175 -7.1022 2.00000 176 -7.0380 2.00000 177 -7.0258 2.00000 178 -7.0090 2.00000 179 -6.9617 2.00000 180 -6.9160 2.00000 181 -6.8767 2.00000 182 -6.8554 2.00000 183 -6.7938 2.00000 184 -6.7794 2.00000 185 -6.7634 2.00000 186 -6.7091 2.00000 187 -6.6841 2.00000 188 -6.6545 2.00000 189 -6.5871 2.00000 190 -6.5761 2.00000 191 -6.5630 2.00000 192 -6.5414 2.00000 193 -6.4946 2.00000 194 -6.4880 2.00000 195 -6.4492 2.00000 196 -6.4208 2.00000 197 -6.4101 2.00000 198 -6.3881 2.00000 199 -6.3748 2.00000 200 -6.3384 2.00000 201 -6.3230 2.00000 202 -6.2868 2.00000 203 -6.2381 2.00000 204 -6.2083 2.00000 205 -6.1863 2.00000 206 -6.1725 2.00000 207 -6.1540 2.00000 208 -6.1457 2.00000 209 -6.0498 2.00000 210 -6.0333 2.00000 211 -6.0125 2.00000 212 -5.9722 2.00000 213 -5.9687 2.00000 214 -5.9476 2.00000 215 -5.9295 2.00000 216 -5.8938 2.00000 217 -5.8694 2.00000 218 -5.8216 2.00000 219 -5.7950 2.00000 220 -5.7272 2.00000 221 -5.6996 2.00000 222 -5.6932 2.00000 223 -5.6651 2.00000 224 -5.6490 2.00000 225 -5.6386 2.00000 226 -5.6164 2.00000 227 -5.5711 2.00000 228 -5.5566 2.00000 229 -5.5152 2.00000 230 -5.4702 2.00000 231 -5.4499 2.00000 232 -5.4428 2.00000 233 -5.3918 2.00000 234 -5.2842 2.00000 235 -5.2465 2.00000 236 -5.2139 2.00000 237 -5.1714 2.00000 238 -5.1499 2.00000 239 -5.1268 2.00000 240 -5.0769 2.00000 241 -5.0526 2.00000 242 -5.0162 2.00000 243 -4.9314 2.00000 244 -4.8944 2.00000 245 -4.8852 2.00000 246 -4.8556 2.00000 247 -4.8108 2.00000 248 -4.7488 2.00000 249 -4.7358 2.00000 250 -4.6884 2.00000 251 -4.6330 2.00000 252 -4.6130 2.00000 253 -4.5948 2.00000 254 -4.5599 2.00000 255 -4.5508 2.00000 256 -4.5328 2.00000 257 -4.5168 2.00000 258 -4.4832 2.00000 259 -4.4619 2.00000 260 -4.4445 2.00000 261 -4.4206 2.00000 262 -4.4107 2.00000 263 -4.4034 2.00000 264 -4.3932 2.00000 265 -4.3700 2.00000 266 -4.3467 2.00000 267 -4.2994 2.00000 268 -4.2528 2.00000 269 -4.2464 2.00000 270 -4.2313 2.00000 271 -4.1823 2.00000 272 -4.1600 2.00000 273 -4.1449 2.00000 274 -4.1222 2.00000 275 -4.0696 2.00000 276 -4.0225 2.00000 277 -4.0178 2.00000 278 -3.9545 2.00000 279 -3.9143 2.00000 280 -3.8299 2.00000 281 0.6242 0.00000 282 1.0249 0.00000 283 1.4770 0.00000 284 1.6065 0.00000 285 1.7253 0.00000 286 1.9266 0.00000 287 2.0391 0.00000 288 2.3223 0.00000 289 2.4589 0.00000 290 2.6145 0.00000 291 2.6634 0.00000 292 2.7887 0.00000 293 2.8169 0.00000 294 2.8904 0.00000 295 2.9590 0.00000 296 3.0022 0.00000 297 3.0754 0.00000 298 3.1275 0.00000 299 3.1648 0.00000 300 3.2142 0.00000 301 3.2186 0.00000 302 3.2592 0.00000 303 3.2653 0.00000 304 3.3173 0.00000 305 3.3330 0.00000 306 3.3710 0.00000 307 3.4399 0.00000 308 3.4742 0.00000 309 3.5275 0.00000 310 3.5736 0.00000 311 3.6004 0.00000 312 3.6281 0.00000 313 3.6483 0.00000 314 3.6752 0.00000 315 3.7044 0.00000 316 3.7272 0.00000 317 3.7434 0.00000 318 3.7907 0.00000 319 3.8338 0.00000 320 3.8736 0.00000 321 3.9006 0.00000 322 3.9348 0.00000 323 3.9846 0.00000 324 4.0426 0.00000 325 4.0723 0.00000 326 4.0934 0.00000 327 4.1142 0.00000 328 4.1532 0.00000 329 4.1626 0.00000 330 4.2214 0.00000 331 4.2343 0.00000 332 4.2534 0.00000 333 4.2986 0.00000 334 4.3242 0.00000 335 4.3365 0.00000 336 4.3508 0.00000 337 4.3976 0.00000 338 4.4123 0.00000 339 4.4168 0.00000 340 4.4315 0.00000 341 4.4782 0.00000 342 4.4888 0.00000 343 4.5024 0.00000 344 4.5451 0.00000 345 4.5618 0.00000 346 4.5778 0.00000 347 4.5984 0.00000 348 4.6352 0.00000 349 4.6723 0.00000 350 4.6775 0.00000 351 4.7011 0.00000 352 4.7164 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8126 2.00000 2 -31.7927 2.00000 3 -31.5501 2.00000 4 -31.4325 2.00000 5 -31.3721 2.00000 6 -31.3434 2.00000 7 -31.2390 2.00000 8 -31.1681 2.00000 9 -27.4464 2.00000 10 -26.8780 2.00000 11 -26.7319 2.00000 12 -26.7235 2.00000 13 -26.6701 2.00000 14 -26.6170 2.00000 15 -26.3808 2.00000 16 -26.2822 2.00000 17 -24.8484 2.00000 18 -24.1350 2.00000 19 -24.0074 2.00000 20 -23.9223 2.00000 21 -23.8603 2.00000 22 -23.6608 2.00000 23 -23.6578 2.00000 24 -23.6017 2.00000 25 -23.4928 2.00000 26 -23.4820 2.00000 27 -23.4285 2.00000 28 -23.3972 2.00000 29 -23.3553 2.00000 30 -23.3140 2.00000 31 -23.2784 2.00000 32 -23.2684 2.00000 33 -23.2210 2.00000 34 -23.1617 2.00000 35 -23.1531 2.00000 36 -23.0960 2.00000 37 -23.0324 2.00000 38 -22.9243 2.00000 39 -22.8175 2.00000 40 -22.7584 2.00000 41 -22.6820 2.00000 42 -22.6587 2.00000 43 -22.6481 2.00000 44 -22.5812 2.00000 45 -22.5768 2.00000 46 -22.5538 2.00000 47 -22.5483 2.00000 48 -22.5012 2.00000 49 -22.4970 2.00000 50 -22.4847 2.00000 51 -22.4546 2.00000 52 -22.4247 2.00000 53 -22.3915 2.00000 54 -22.3863 2.00000 55 -22.3455 2.00000 56 -22.3115 2.00000 57 -22.2700 2.00000 58 -22.2524 2.00000 59 -22.2050 2.00000 60 -22.0637 2.00000 61 -21.9063 2.00000 62 -21.7890 2.00000 63 -17.3135 2.00000 64 -17.1710 2.00000 65 -16.9966 2.00000 66 -16.8830 2.00000 67 -16.6463 2.00000 68 -16.4421 2.00000 69 -16.2978 2.00000 70 -16.1740 2.00000 71 -15.3858 2.00000 72 -15.3333 2.00000 73 -15.3097 2.00000 74 -15.2945 2.00000 75 -15.2791 2.00000 76 -15.2169 2.00000 77 -15.1254 2.00000 78 -15.0790 2.00000 79 -15.0397 2.00000 80 -14.9595 2.00000 81 -14.9518 2.00000 82 -14.9315 2.00000 83 -14.9261 2.00000 84 -14.9168 2.00000 85 -14.8571 2.00000 86 -14.8527 2.00000 87 -14.8376 2.00000 88 -14.8229 2.00000 89 -14.8106 2.00000 90 -14.7663 2.00000 91 -14.7413 2.00000 92 -14.7133 2.00000 93 -14.6665 2.00000 94 -14.6205 2.00000 95 -13.0591 2.00000 96 -12.8272 2.00000 97 -12.7142 2.00000 98 -12.6427 2.00000 99 -12.5868 2.00000 100 -12.4610 2.00000 101 -12.2661 2.00000 102 -12.1748 2.00000 103 -11.9175 2.00000 104 -11.8267 2.00000 105 -11.8084 2.00000 106 -11.7789 2.00000 107 -11.5832 2.00000 108 -11.5332 2.00000 109 -11.5164 2.00000 110 -11.4029 2.00000 111 -11.3636 2.00000 112 -11.3007 2.00000 113 -11.1947 2.00000 114 -11.1770 2.00000 115 -11.1178 2.00000 116 -11.0746 2.00000 117 -11.0149 2.00000 118 -10.9504 2.00000 119 -10.9399 2.00000 120 -10.9011 2.00000 121 -10.8337 2.00000 122 -10.7881 2.00000 123 -10.7512 2.00000 124 -10.6262 2.00000 125 -10.5160 2.00000 126 -10.4617 2.00000 127 -10.3881 2.00000 128 -10.3182 2.00000 129 -10.2939 2.00000 130 -10.2612 2.00000 131 -10.2009 2.00000 132 -10.0503 2.00000 133 -9.9977 2.00000 134 -9.9536 2.00000 135 -9.8527 2.00000 136 -9.7652 2.00000 137 -9.7380 2.00000 138 -9.6914 2.00000 139 -9.6243 2.00000 140 -9.5806 2.00000 141 -9.5073 2.00000 142 -9.4685 2.00000 143 -9.4241 2.00000 144 -9.3354 2.00000 145 -9.3239 2.00000 146 -9.3182 2.00000 147 -9.2570 2.00000 148 -9.1928 2.00000 149 -9.1680 2.00000 150 -9.0766 2.00000 151 -9.0552 2.00000 152 -9.0274 2.00000 153 -9.0032 2.00000 154 -8.9529 2.00000 155 -8.8705 2.00000 156 -8.8434 2.00000 157 -8.7266 2.00000 158 -8.5607 2.00000 159 -8.5235 2.00000 160 -8.3626 2.00000 161 -8.2495 2.00000 162 -8.1548 2.00000 163 -8.0738 2.00000 164 -8.0428 2.00000 165 -8.0341 2.00000 166 -7.8166 2.00000 167 -7.6680 2.00000 168 -7.5428 2.00000 169 -7.5151 2.00000 170 -7.3396 2.00000 171 -7.3270 2.00000 172 -7.2751 2.00000 173 -7.2286 2.00000 174 -7.1834 2.00000 175 -7.1189 2.00000 176 -7.0610 2.00000 177 -7.0252 2.00000 178 -6.9921 2.00000 179 -6.9773 2.00000 180 -6.9100 2.00000 181 -6.8791 2.00000 182 -6.8602 2.00000 183 -6.8133 2.00000 184 -6.7831 2.00000 185 -6.7422 2.00000 186 -6.7143 2.00000 187 -6.6726 2.00000 188 -6.6440 2.00000 189 -6.6128 2.00000 190 -6.5859 2.00000 191 -6.5392 2.00000 192 -6.5129 2.00000 193 -6.4936 2.00000 194 -6.4832 2.00000 195 -6.4667 2.00000 196 -6.4512 2.00000 197 -6.4141 2.00000 198 -6.3853 2.00000 199 -6.3645 2.00000 200 -6.3379 2.00000 201 -6.3157 2.00000 202 -6.2851 2.00000 203 -6.2631 2.00000 204 -6.2385 2.00000 205 -6.2003 2.00000 206 -6.1725 2.00000 207 -6.1422 2.00000 208 -6.1162 2.00000 209 -6.0686 2.00000 210 -6.0460 2.00000 211 -6.0212 2.00000 212 -5.9775 2.00000 213 -5.9511 2.00000 214 -5.9352 2.00000 215 -5.9268 2.00000 216 -5.9141 2.00000 217 -5.8595 2.00000 218 -5.8313 2.00000 219 -5.8101 2.00000 220 -5.7371 2.00000 221 -5.7033 2.00000 222 -5.6882 2.00000 223 -5.6720 2.00000 224 -5.6579 2.00000 225 -5.6505 2.00000 226 -5.6338 2.00000 227 -5.5797 2.00000 228 -5.5523 2.00000 229 -5.5285 2.00000 230 -5.4763 2.00000 231 -5.4579 2.00000 232 -5.4480 2.00000 233 -5.3686 2.00000 234 -5.2750 2.00000 235 -5.2471 2.00000 236 -5.2224 2.00000 237 -5.1622 2.00000 238 -5.1294 2.00000 239 -5.1183 2.00000 240 -5.0808 2.00000 241 -5.0567 2.00000 242 -5.0221 2.00000 243 -4.9399 2.00000 244 -4.9244 2.00000 245 -4.8681 2.00000 246 -4.8466 2.00000 247 -4.8130 2.00000 248 -4.7443 2.00000 249 -4.7299 2.00000 250 -4.6577 2.00000 251 -4.6271 2.00000 252 -4.6057 2.00000 253 -4.6019 2.00000 254 -4.5624 2.00000 255 -4.5480 2.00000 256 -4.5348 2.00000 257 -4.5252 2.00000 258 -4.4970 2.00000 259 -4.4814 2.00000 260 -4.4608 2.00000 261 -4.4388 2.00000 262 -4.4108 2.00000 263 -4.4027 2.00000 264 -4.3757 2.00000 265 -4.3595 2.00000 266 -4.3362 2.00000 267 -4.2970 2.00000 268 -4.2495 2.00000 269 -4.2433 2.00000 270 -4.2369 2.00000 271 -4.1814 2.00000 272 -4.1649 2.00000 273 -4.1443 2.00000 274 -4.1288 2.00000 275 -4.0777 2.00000 276 -4.0328 2.00000 277 -4.0163 2.00000 278 -3.9548 2.00000 279 -3.9221 2.00000 280 -3.8289 2.00000 281 0.9799 0.00000 282 1.3518 0.00000 283 1.4055 0.00000 284 1.6288 0.00000 285 1.8330 0.00000 286 1.9336 0.00000 287 2.0744 0.00000 288 2.2081 0.00000 289 2.2392 0.00000 290 2.4081 0.00000 291 2.4882 0.00000 292 2.5374 0.00000 293 2.5810 0.00000 294 2.6514 0.00000 295 2.7891 0.00000 296 2.8975 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19764 8.33736 3.81764 -0.008089 0.002431 0.029757 5.30754 7.88442 6.49402 0.008907 0.005118 -0.031939 5.68550 13.11166 5.93693 -0.000318 0.026185 0.010854 5.70053 2.82376 6.54108 0.021581 -0.003734 -0.000650 0.10787 -0.02313 6.15895 0.004626 0.018403 0.013566 3.81330 0.16624 3.55932 -0.003433 -0.006263 -0.002090 2.85989 4.93496 4.17958 -0.002470 -0.025691 0.011156 2.78890 11.05762 4.56479 -0.007296 -0.001425 -0.015151 9.00400 12.20572 4.72069 -0.002334 -0.006617 -0.027844 8.87906 4.00564 5.08116 0.009143 0.006866 -0.020019 1.97464 13.15102 1.39211 -0.081807 0.067425 -0.028475 1.69699 2.84946 8.54582 -0.018354 -0.045452 0.042286 1.60052 7.60896 1.46608 0.058764 0.026431 0.085246 2.19269 8.14443 8.05994 -0.079345 -0.060029 0.026742 6.49134 4.98553 1.38454 -0.082915 -0.166525 0.082160 5.77854 12.86772 9.49872 -0.006430 0.001684 0.008719 8.52649 13.37275 7.87216 -0.072819 -0.000510 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0.004577 ----------------------------------------------------------------------------------- total drift: 0.088408 -0.071780 -0.014751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4370960833 eV energy without entropy= -680.4370960833 energy(sigma->0) = -680.43709608 d Force = 0.8585548E-03[-0.108E-02, 0.280E-02] d Energy = 0.1220570E-02-0.362E-03 d Force = 0.3493363E+01[ 0.352E+01, 0.347E+01] d Ewald = 0.3493337E+01 0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4513527E-02 (-0.9532423E-01) number of electron 560.0000028 magnetization augmentation part 34.7924177 magnetization free energy = -0.670971501549E+03 energy without entropy= -0.670971501549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2108283E-02 (-0.2560774E-02) number of electron 560.0000028 magnetization augmentation part 34.7931169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 1.0626 free energy = -0.670973609832E+03 energy without entropy= -0.670973609832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1745295E-03 (-0.7311080E-04) number of electron 560.0000028 magnetization augmentation part 34.7927649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 1.0390 1.7540 free energy = -0.670973435303E+03 energy without entropy= -0.670973435303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6125971E-05 (-0.4446029E-04) number of electron 560.0000028 magnetization augmentation part 34.7927649 magnetization free energy = -0.670973441429E+03 energy without entropy= -0.670973441429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0618 2 -39.0909 3 -38.4909 4 -38.7126 5 -38.4308 6 -38.6285 7 -38.8180 8 -38.6404 9 -42.8372 10 -42.6660 11 -43.2184 12 -43.3654 13 -43.7666 14 -43.4935 15 -43.4317 16 -43.3372 17 -98.3664 18 -98.1937 19 -98.2545 20 -98.5226 21 -99.0109 22 -98.3894 23 -98.0580 24 -97.8527 25 -97.5529 26 -96.9620 27 -96.8288 28 -97.3177 29 -96.7050 30 -96.5219 31 -97.6180 32 -97.1915 33 -78.0880 34 -77.8584 35 -77.9017 36 -77.9486 37 -78.2424 38 -77.5917 39 -77.6787 40 -77.8165 41 -77.5969 42 -78.3173 43 -78.0710 44 -78.4679 45 -78.0460 46 -77.9604 47 -77.6486 48 -77.9486 49 -79.4747 50 -80.2258 51 -78.8933 52 -78.5119 53 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0.597E-12 0.320E-12 0.631E-11 -.356E+02 -.189E+02 0.150E+02 -.429E-01 0.596E-01 -.102E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19758 8.33715 3.81787 -0.008295 0.002317 0.030464 5.30738 7.88441 6.49256 0.011776 0.000896 -0.028707 5.68495 13.11178 5.93769 -0.001945 0.026410 0.009088 5.70132 2.82398 6.54136 0.018048 -0.003051 -0.003330 0.10762 -0.02219 6.15937 0.004186 0.017457 0.014590 3.81322 0.16655 3.55965 -0.002977 0.000132 -0.003310 2.86049 4.93487 4.18106 -0.000845 -0.032151 0.009281 2.78837 11.05667 4.56398 -0.006851 -0.000155 -0.016463 9.00348 12.20602 4.72080 -0.003235 -0.004064 -0.024311 8.87842 4.00591 5.08111 0.015795 0.005220 -0.021433 1.97306 13.15184 1.39286 -0.065306 0.049172 -0.020547 1.69733 2.84881 8.54755 -0.021151 -0.045514 0.043869 1.60247 7.60875 1.46745 0.057888 0.022375 0.071315 2.19293 8.14396 8.05978 -0.079572 -0.058485 0.027053 6.49206 4.98488 1.38526 -0.060131 -0.154511 0.080423 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7.74831 0.75471 -0.16869 -0.002929 0.046220 -0.016526 5.09285 -0.79729 9.27804 -0.059476 -0.021601 0.034173 3.86740 -1.49417 9.98259 0.054897 0.040203 -0.038736 1.44639 2.59612 4.95935 -0.003559 -0.020170 -0.005720 1.71830 13.67592 4.82550 0.014486 -0.017934 0.011535 0.63993 2.10573 3.70363 0.006979 -0.006367 0.021453 0.79380 14.31583 3.74437 -0.006291 -0.015621 -0.010208 6.23385 7.47833 0.41531 -0.111225 0.033693 0.009256 5.31021 9.12200 1.57381 0.034200 0.004758 -0.023296 7.68915 6.90557 0.42716 0.109780 0.017623 0.021715 6.07584 9.58801 0.31966 -0.066901 0.017605 -0.028439 0.56032 1.31702 0.19283 -0.027674 0.006152 0.006971 0.02061 14.46379 0.44347 0.021078 -0.013890 -0.012947 2.14990 1.36357 0.35278 0.047711 0.023721 0.022216 1.24351 15.47380 0.19719 -0.026821 -0.043887 0.005115 7.42907 1.87969 4.33691 -0.002668 -0.008670 -0.001392 7.55625 14.27360 3.82135 -0.005203 -0.021487 -0.014988 7.06044 2.89558 3.18885 0.006931 0.002312 -0.010324 7.09443 13.10944 2.84074 -0.011867 0.017679 0.010525 6.04763 -0.02870 7.48458 -0.000830 0.031663 -0.004691 4.51343 -0.16465 7.31039 -0.024881 -0.005812 0.009475 ----------------------------------------------------------------------------------- total drift: 0.062272 -0.033794 -0.011763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4440264194 eV energy without entropy= -680.4440264194 energy(sigma->0) = -680.44402642 d Force = 0.6533478E-02[ 0.461E-02, 0.845E-02] d Energy = 0.6930336E-02-0.397E-03 d Force = 0.7943901E+01[ 0.795E+01, 0.793E+01] d Ewald = 0.7943870E+01 0.308E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006930 1 .order -0.006533 -0.008453 -0.004614 (g-gl).g = 0.273E-01 g.g = 0.373E-01 gl.gl = 0.553E-01 g(Force) = 0.373E-01 g(Stress)= 0.000E+00 ortho =-0.665E-02 gamma = 0.49345 trial = 0.24831 opt step = 0.54666 (harmonic = 0.54666) maximal distance =0.01752238 next E = -680.446401 (d E = -0.00931) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2396868E-03 (-0.1373587E+00) number of electron 560.0000025 magnetization augmentation part 34.7898556 magnetization free energy = -0.670973195616E+03 energy without entropy= -0.670973195616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3021141E-02 (-0.3661299E-02) number of electron 560.0000025 magnetization augmentation part 34.7910810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 1.0954 free energy = -0.670976216757E+03 energy without entropy= -0.670976216757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2823505E-03 (-0.1057004E-03) number of electron 560.0000025 magnetization augmentation part 34.7905842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 1.0360 1.7716 free energy = -0.670975934407E+03 energy without entropy= -0.670975934407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1446641E-04 (-0.6011468E-04) number of electron 560.0000025 magnetization augmentation part 34.7905842 magnetization free energy = -0.670975919941E+03 energy without entropy= -0.670975919941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0652 2 -39.0945 3 -38.4939 4 -38.7145 5 -38.4299 6 -38.6233 7 -38.8158 8 -38.6438 9 -42.8356 10 -42.6665 11 -43.2170 12 -43.3703 13 -43.7762 14 -43.5099 15 -43.4357 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0.027797 6.06854 9.58659 0.31605 -0.029157 0.062303 -0.046478 0.55995 1.31721 0.19228 0.063346 -0.039595 -0.026550 0.02029 14.46301 0.43891 0.017188 -0.015765 -0.012236 2.15050 1.36420 0.35205 0.063772 0.027915 0.029967 1.24347 15.47324 0.19732 -0.019423 -0.034995 0.001653 7.42894 1.88039 4.33728 -0.005103 -0.016539 -0.001767 7.55602 14.27462 3.82305 0.013532 -0.104246 -0.040607 7.06017 2.89625 3.18866 0.015473 -0.001480 0.012858 7.09381 13.11008 2.84110 -0.008528 0.016111 0.012681 6.04556 -0.02837 7.48298 -0.000874 0.032669 -0.001961 4.51156 -0.16472 7.31007 -0.024417 -0.003729 0.014278 ----------------------------------------------------------------------------------- total drift: 0.072455 -0.047061 0.015383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4470538634 eV energy without entropy= -680.4470538634 energy(sigma->0) = -680.44705386 d Force = 0.2623200E-02[-0.297E-03, 0.554E-02] d Energy = 0.3027444E-02-0.404E-03 d Force = 0.9573735E+01[ 0.959E+01, 0.956E+01] d Ewald = 0.9573693E+01 0.420E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5030989E-02 (-0.9420934E-01) number of electron 560.0000026 magnetization augmentation part 34.7854001 magnetization free energy = -0.670980965396E+03 energy without entropy= -0.670980965396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1974102E-02 (-0.2397677E-02) number of electron 560.0000026 magnetization augmentation part 34.7876077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.670982939498E+03 energy without entropy= -0.670982939498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1441725E-03 (-0.7449811E-04) number of electron 560.0000026 magnetization augmentation part 34.7871249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 0.9863 1.7493 free energy = -0.670982795326E+03 energy without entropy= -0.670982795326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3063311E-04 (-0.6092378E-04) number of electron 560.0000026 magnetization augmentation part 34.7871249 magnetization free energy = -0.670982825959E+03 energy without entropy= -0.670982825959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0651 2 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3.6974 0.00000 316 3.7268 0.00000 317 3.7388 0.00000 318 3.7862 0.00000 319 3.8305 0.00000 320 3.8711 0.00000 321 3.8994 0.00000 322 3.9376 0.00000 323 3.9793 0.00000 324 4.0404 0.00000 325 4.0736 0.00000 326 4.0869 0.00000 327 4.1119 0.00000 328 4.1512 0.00000 329 4.1633 0.00000 330 4.2155 0.00000 331 4.2333 0.00000 332 4.2476 0.00000 333 4.3033 0.00000 334 4.3234 0.00000 335 4.3326 0.00000 336 4.3573 0.00000 337 4.3951 0.00000 338 4.4101 0.00000 339 4.4164 0.00000 340 4.4349 0.00000 341 4.4827 0.00000 342 4.4909 0.00000 343 4.4999 0.00000 344 4.5351 0.00000 345 4.5596 0.00000 346 4.5714 0.00000 347 4.5961 0.00000 348 4.6356 0.00000 349 4.6632 0.00000 350 4.6729 0.00000 351 4.7012 0.00000 352 4.7151 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8219 2.00000 2 -31.7992 2.00000 3 -31.5471 2.00000 4 -31.4414 2.00000 5 -31.3799 2.00000 6 -31.3351 2.00000 7 -31.2463 2.00000 8 -31.1684 2.00000 9 -27.4288 2.00000 10 -26.8883 2.00000 11 -26.7210 2.00000 12 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4548794713 eV energy without entropy= -680.4548794713 energy(sigma->0) = -680.45487947 d Force = 0.7342079E-02[ 0.594E-02, 0.875E-02] d Energy = 0.7825608E-02-0.484E-03 d Force = 0.6862235E+01[ 0.688E+01, 0.685E+01] d Ewald = 0.6862268E+01-0.334E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007826 1 .order -0.007342 -0.008745 -0.005939 (g-gl).g = 0.416E-01 g.g = 0.422E-01 gl.gl = 0.373E-01 g(Force) = 0.422E-01 g(Stress)= 0.000E+00 ortho =-0.996E-03 gamma = 1.11380 trial = 0.21293 opt step = 0.37318 (harmonic = 0.66353) maximal distance =0.01619380 next E = -680.457320 (d E = -0.01027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2420240E-02 (-0.5351629E-01) number of electron 560.0000026 magnetization augmentation part 34.7826736 magnetization free energy = -0.670985215566E+03 energy without entropy= -0.670985215566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1119487E-02 (-0.1390786E-02) number of electron 560.0000026 magnetization augmentation part 34.7844777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.670986335053E+03 energy without entropy= -0.670986335053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8388601E-04 (-0.4550614E-04) number of electron 560.0000026 magnetization augmentation part 34.7844777 magnetization free energy = -0.670986251167E+03 energy without entropy= -0.670986251167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0642 2 -39.0980 3 -38.4959 4 -38.7218 5 -38.4298 6 -38.6226 7 -38.8153 8 -38.6457 9 -42.8322 10 -42.6630 11 -43.2253 12 -43.3691 13 -43.7707 14 -43.5116 15 -43.4321 16 -43.3350 17 -98.3645 18 -98.2063 19 -98.2608 20 -98.5240 21 -99.0076 22 -98.3928 23 -98.0638 24 -97.8482 25 -97.5586 26 -96.9664 27 -96.8346 28 -97.3167 29 -96.7103 30 -96.5192 31 -97.6282 32 -97.1974 33 -78.0866 34 -77.8736 35 -77.8899 36 -77.9707 37 -78.2552 38 -77.6319 39 -77.6783 40 -77.8117 41 -77.6035 42 -78.3169 43 -78.0808 44 -78.4798 45 -78.0391 46 -77.9479 47 -77.6579 48 -77.9270 49 -79.4974 50 -80.2116 51 -78.8973 52 -78.5110 53 -78.7631 54 -79.1946 55 -78.7323 56 -78.2134 57 -78.7394 58 -78.9341 59 -79.5557 60 -77.7902 61 -77.5427 62 -78.6778 63 -77.5674 64 -78.4976 65 -78.1082 66 -78.6926 67 -78.1422 68 -77.5013 69 -77.5500 70 -78.0178 71 -77.4350 72 -78.5913 73 -78.0533 74 -77.5545 75 -77.4131 76 -77.8354 77 -78.8982 78 -78.6393 79 -78.9461 80 -79.0825 81 -79.0631 82 -77.8812 83 -78.5237 84 -78.4129 85 -78.5971 86 -78.7174 87 -42.3519 88 -43.2703 89 -43.6735 90 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0.023882 0.007751 -0.011454 7.69334 6.90989 0.43255 0.062967 0.002732 0.016680 6.05783 9.58572 0.31020 -0.059329 0.027730 -0.037823 0.56058 1.31677 0.19104 0.075856 -0.045240 -0.032085 0.02015 14.46164 0.43235 0.010909 -0.017621 -0.013132 2.15248 1.36558 0.35158 -0.025027 -0.032187 -0.027496 1.24308 15.47184 0.19752 -0.005657 -0.002591 -0.006653 7.42866 1.88106 4.33775 -0.008144 -0.021896 -0.004492 7.55595 14.27417 3.82468 -0.002060 -0.039134 -0.024069 7.06006 2.89717 3.18863 0.009696 -0.007438 0.009329 7.09278 13.11125 2.84184 0.003050 0.023613 0.026585 6.04266 -0.02733 7.48070 0.000380 0.029645 -0.003144 4.50850 -0.16488 7.30989 -0.022645 -0.002031 0.015676 ----------------------------------------------------------------------------------- total drift: 0.095735 -0.083933 0.102194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4589951115 eV energy without entropy= -680.4589951115 energy(sigma->0) = -680.45899511 d Force = 0.3871895E-02[ 0.327E-02, 0.447E-02] d Energy = 0.4115640E-02-0.244E-03 d Force = 0.5182978E+01[ 0.519E+01, 0.518E+01] d Ewald = 0.5182994E+01-0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1809590E-02 (-0.2113131E+00) number of electron 560.0000023 magnetization augmentation part 34.7757811 magnetization free energy = -0.670984525463E+03 energy without entropy= -0.670984525463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4049404E-02 (-0.5159089E-02) number of electron 560.0000023 magnetization augmentation part 34.7791845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.670988574867E+03 energy without entropy= -0.670988574867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2986623E-03 (-0.1754895E-03) number of electron 560.0000023 magnetization augmentation part 34.7784844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 1.0071 1.7409 free energy = -0.670988276204E+03 energy without entropy= -0.670988276204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1948616E-04 (-0.1149594E-03) number of electron 560.0000023 magnetization augmentation part 34.7771460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 2.1645 0.9320 0.9320 free energy = -0.670988256718E+03 energy without entropy= -0.670988256718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7500552E-05 (-0.1789479E-04) number of electron 560.0000023 magnetization augmentation part 34.7771460 magnetization free energy = -0.670988264219E+03 energy without entropy= -0.670988264219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0605 2 -39.1005 3 -38.4974 4 -38.7312 5 -38.4301 6 -38.6241 7 -38.8146 8 -38.6466 9 -42.8272 10 -42.6576 11 -43.2366 12 -43.3675 13 -43.7603 14 -43.5085 15 -43.4258 16 -43.3372 17 -98.3646 18 -98.2195 19 -98.2653 20 -98.5229 21 -99.0037 22 -98.3946 23 -98.0691 24 -97.8500 25 -97.5542 26 -96.9676 27 -96.8363 28 -97.3160 29 -96.7125 30 -96.5208 31 -97.6320 32 -97.1981 33 -78.0979 34 -77.8919 35 -77.8850 36 -77.9770 37 -78.2547 38 -77.6661 39 -77.6902 40 -77.8209 41 -77.6157 42 -78.3140 43 -78.0660 44 -78.4692 45 -78.0336 46 -77.9369 47 -77.6583 48 -77.9235 49 -79.5063 50 -80.1929 51 -78.8972 52 -78.5092 53 -78.7689 54 -79.2036 55 -78.7401 56 -78.2220 57 -78.7349 58 -78.9255 59 -79.5604 60 -77.7872 61 -77.5468 62 -78.6869 63 -77.5572 64 -78.4776 65 -78.1122 66 -78.6835 67 -78.1410 68 -77.5065 69 -77.5542 70 -78.0194 71 -77.4248 72 -78.5870 73 -78.0548 74 -77.5700 75 -77.4159 76 -77.8365 77 -78.9078 78 -78.6375 79 -78.9502 80 -79.0629 81 -79.0648 82 -77.8758 83 -78.5333 84 -78.4165 85 -78.5975 86 -78.7233 87 -42.3644 88 -43.2732 89 -43.6527 90 -43.8428 91 -42.3158 92 -42.3143 93 -42.2209 94 -41.4147 95 -41.9624 96 -41.8288 97 -42.1018 98 -43.1555 99 -42.0112 100 -41.8105 101 -41.8265 102 -41.6168 103 -42.4202 104 -42.5494 105 -41.8225 106 -42.3296 107 -42.6800 108 -43.1117 109 -41.4533 110 -42.0183 111 -41.8097 112 -42.3196 113 -42.0784 114 -42.2100 115 -41.8936 116 -41.8441 117 -41.9608 118 -42.2025 119 -42.6976 120 -42.8116 121 -41.2359 122 -42.6292 123 -41.4959 124 -40.7991 125 -41.8395 126 -42.1242 127 -41.6902 128 -41.6030 129 -42.3923 130 -42.2021 E-fermi : -3.5913 XC(G=0): -4.1762 alpha+bet : -3.3226 Fermi energy: -3.5912652456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8251 2.00000 2 -31.7947 2.00000 3 -31.5463 2.00000 4 -31.4536 2.00000 5 -31.3810 2.00000 6 -31.3370 2.00000 7 -31.2484 2.00000 8 -31.1688 2.00000 9 -27.4013 2.00000 10 -26.8970 2.00000 11 -26.7214 2.00000 12 -26.6855 2.00000 13 -26.6635 2.00000 14 -26.6050 2.00000 15 -26.3947 2.00000 16 -26.2641 2.00000 17 -24.8310 2.00000 18 -24.1721 2.00000 19 -24.0558 2.00000 20 -23.8942 2.00000 21 -23.8623 2.00000 22 -23.6833 2.00000 23 -23.6453 2.00000 24 -23.6010 2.00000 25 -23.4859 2.00000 26 -23.4532 2.00000 27 -23.4181 2.00000 28 -23.3967 2.00000 29 -23.3639 2.00000 30 -23.3065 2.00000 31 -23.2851 2.00000 32 -23.2761 2.00000 33 -23.1901 2.00000 34 -23.1796 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0.00000 336 4.3623 0.00000 337 4.3908 0.00000 338 4.4035 0.00000 339 4.4122 0.00000 340 4.4313 0.00000 341 4.4814 0.00000 342 4.4894 0.00000 343 4.5004 0.00000 344 4.5277 0.00000 345 4.5530 0.00000 346 4.5699 0.00000 347 4.5926 0.00000 348 4.6325 0.00000 349 4.6537 0.00000 350 4.6717 0.00000 351 4.6957 0.00000 352 4.7124 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8251 2.00000 2 -31.7947 2.00000 3 -31.5463 2.00000 4 -31.4536 2.00000 5 -31.3810 2.00000 6 -31.3370 2.00000 7 -31.2484 2.00000 8 -31.1688 2.00000 9 -27.4013 2.00000 10 -26.8969 2.00000 11 -26.7213 2.00000 12 -26.6854 2.00000 13 -26.6636 2.00000 14 -26.6051 2.00000 15 -26.3947 2.00000 16 -26.2641 2.00000 17 -24.8310 2.00000 18 -24.1725 2.00000 19 -24.0561 2.00000 20 -23.8933 2.00000 21 -23.8637 2.00000 22 -23.6830 2.00000 23 -23.6477 2.00000 24 -23.6016 2.00000 25 -23.4864 2.00000 26 -23.4564 2.00000 27 -23.4151 2.00000 28 -23.3987 2.00000 29 -23.3617 2.00000 30 -23.3006 2.00000 31 -23.2833 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0.006600 0.026248 -0.013894 7.42843 1.88164 4.33817 -0.010611 -0.027117 -0.006262 7.55589 14.27378 3.82609 -0.015665 0.017293 -0.008598 7.05997 2.89795 3.18860 0.004265 -0.012566 0.005441 7.09190 13.11226 2.84247 0.014005 0.030554 0.040698 6.04017 -0.02643 7.47875 -0.000590 0.026845 -0.003428 4.50587 -0.16501 7.30973 -0.020818 -0.000819 0.017434 ----------------------------------------------------------------------------------- total drift: 0.096797 -0.075528 0.110652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4623854076 eV energy without entropy= -680.4623854076 energy(sigma->0) = -680.46238541 d Force = 0.3335216E-02[ 0.122E-03, 0.655E-02] d Energy = 0.3390296E-02-0.551E-04 d Force = 0.1041241E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1041254E+02-0.139E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2544118E-02 (-0.1957723E+00) number of electron 560.0000016 magnetization augmentation part 34.7786573 magnetization free energy = -0.670990800836E+03 energy without entropy= -0.670990800836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4417351E-02 (-0.5043411E-02) number of electron 560.0000016 magnetization augmentation part 34.7799759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.670995218187E+03 energy without entropy= -0.670995218187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3722947E-03 (-0.1390743E-03) number of electron 560.0000016 magnetization augmentation part 34.7796507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 0.9996 1.9291 free energy = -0.670994845892E+03 energy without entropy= -0.670994845892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3047897E-04 (-0.9584503E-04) number of electron 560.0000016 magnetization augmentation part 34.7796507 magnetization free energy = -0.670994815413E+03 energy without entropy= -0.670994815413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0613 2 -39.1048 3 -38.4992 4 -38.7360 5 -38.4352 6 -38.6280 7 -38.8215 8 -38.6486 9 -42.8328 10 -42.6672 11 -43.2431 12 -43.3747 13 -43.7595 14 -43.5028 15 -43.4179 16 -43.3358 17 -98.3661 18 -98.2245 19 -98.2626 20 -98.5254 21 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2.00000 275 -4.0764 2.00000 276 -4.0292 2.00000 277 -4.0250 2.00000 278 -3.9631 2.00000 279 -3.9055 2.00000 280 -3.8252 2.00000 281 0.6355 0.00000 282 1.0220 0.00000 283 1.4751 0.00000 284 1.6034 0.00000 285 1.7156 0.00000 286 1.9305 0.00000 287 2.0328 0.00000 288 2.3279 0.00000 289 2.4652 0.00000 290 2.6424 0.00000 291 2.6589 0.00000 292 2.7894 0.00000 293 2.8310 0.00000 294 2.8846 0.00000 295 2.9491 0.00000 296 3.0004 0.00000 297 3.0717 0.00000 298 3.1256 0.00000 299 3.1617 0.00000 300 3.2103 0.00000 301 3.2218 0.00000 302 3.2530 0.00000 303 3.2600 0.00000 304 3.3055 0.00000 305 3.3345 0.00000 306 3.3996 0.00000 307 3.4299 0.00000 308 3.4752 0.00000 309 3.5283 0.00000 310 3.5789 0.00000 311 3.5964 0.00000 312 3.6196 0.00000 313 3.6445 0.00000 314 3.6634 0.00000 315 3.6956 0.00000 316 3.7216 0.00000 317 3.7406 0.00000 318 3.7776 0.00000 319 3.8283 0.00000 320 3.8640 0.00000 321 3.8886 0.00000 322 3.9386 0.00000 323 3.9731 0.00000 324 4.0399 0.00000 325 4.0733 0.00000 326 4.0790 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0.493E+01 0.189E+01 0.522E+01 0.157E-02 0.127E-02 0.262E-02 -.622E+02 0.910E+01 -.460E+02 0.693E+02 -.105E+02 0.423E+02 -.714E+01 0.141E+01 0.373E+01 0.305E-04 0.186E-04 -.197E-02 0.513E+02 0.162E+02 -.223E+02 -.569E+02 -.187E+02 0.174E+02 0.565E+01 0.246E+01 0.495E+01 -.128E-03 0.792E-03 -.131E-02 ----------------------------------------------------------------------------------------------- 0.344E+02 0.160E+02 -.142E+02 -.334E-12 0.126E-11 -.483E-12 -.343E+02 -.162E+02 0.141E+02 0.186E-01 0.357E-01 0.866E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19674 8.33610 3.82103 -0.003943 0.001634 0.021846 5.30725 7.88402 6.48295 0.001025 -0.003229 -0.014536 5.68157 13.11409 5.94226 -0.008840 0.027028 0.000356 5.70649 2.82519 6.54262 0.010514 -0.002079 0.000752 0.10636 -0.01596 6.16277 -0.000376 0.009911 0.011339 3.81256 0.16877 3.56126 -0.003749 0.006096 0.001122 2.86386 4.93216 4.19002 -0.003406 -0.036538 0.006245 2.78495 11.05126 4.55855 -0.007816 -0.008424 -0.005526 9.00032 12.20779 4.72045 0.002015 0.002270 -0.003971 8.87648 4.00742 5.07968 0.031503 0.000203 0.003752 1.96189 13.15784 1.39666 0.013943 -0.038774 0.025096 1.69788 2.84368 8.55888 0.004537 0.051387 -0.007323 1.61623 7.60834 1.47761 -0.007284 -0.015857 -0.030830 2.19032 8.13839 8.06038 0.014731 0.014899 0.002889 6.49464 4.97477 1.39287 0.030246 0.042786 -0.021065 5.77532 12.86549 9.49727 0.007027 -0.010322 0.019963 8.52146 13.37495 7.87214 0.003506 0.027569 -0.007524 8.71519 2.55528 8.11288 -0.095988 -0.010139 -0.031154 4.19723 10.50102 8.22140 -0.104354 -0.059833 -0.012044 3.70165 5.34180 8.09823 -0.055270 0.010463 0.028285 -0.12257 5.61939 2.14851 0.041503 0.014951 -0.003849 0.18567 10.50785 1.93414 0.008416 0.009193 -0.035172 4.70147 3.04673 1.74846 0.039882 0.056368 -0.055041 4.42443 13.05225 2.26003 0.039453 -0.000355 0.031096 2.00401 8.00343 5.68393 0.005606 0.000204 0.001554 8.23272 8.66624 6.91405 0.002319 -0.030960 -0.002086 2.91974 14.50341 6.35470 -0.012981 0.005950 -0.006628 2.68329 2.06208 6.46986 -0.002539 0.003578 0.014087 6.67771 0.00679 5.03235 -0.011041 -0.002475 0.018925 0.65148 0.08525 3.11128 0.003314 0.010475 -0.000026 5.89961 6.11234 3.46388 0.004924 0.002395 0.013184 5.26905 9.50700 3.65053 -0.009996 -0.007329 -0.001300 4.23393 11.86956 8.84681 0.019069 -0.016360 -0.014920 4.65843 4.66094 8.97374 0.010716 0.008300 -0.033237 8.90424 12.01022 8.33057 -0.015417 -0.013398 -0.011278 9.37607 3.83274 8.61494 -0.008931 -0.091338 0.031531 7.06575 13.61862 8.24458 0.037063 0.001161 -0.023815 7.40403 2.32286 8.69491 0.121665 0.044757 -0.034765 9.34633 14.42694 8.45708 -0.004328 0.042320 0.013505 0.12919 1.49537 8.43706 0.002901 0.026824 0.032705 5.22404 9.62576 8.83336 0.009594 0.036404 -0.026812 3.56274 6.79621 8.46713 0.013103 0.041302 0.061107 2.82879 9.92426 8.48473 0.028260 -0.021705 -0.017681 2.31810 4.73436 8.30085 0.012717 -0.045796 0.019804 8.58540 13.44350 6.37124 -0.008955 -0.012530 -0.004453 8.61918 2.63575 6.61035 -0.005251 -0.014087 0.023859 4.40736 10.62312 6.75982 0.029813 0.013469 0.055290 4.09265 5.26002 6.67414 0.045930 -0.038549 -0.049972 0.51699 7.38702 8.83661 -0.018307 -0.018984 -0.001915 2.75053 7.34337 -0.20772 0.046797 -0.020135 0.019429 7.35836 11.02858 5.23978 0.002009 0.004902 0.007098 7.37949 5.11042 5.89391 -0.013446 0.035335 -0.008001 2.29320 15.22181 9.29931 -0.040876 0.012368 0.045248 2.53693 1.71454 9.97622 0.123075 -0.012967 -0.043038 6.90796 11.31809 10.09193 -0.029384 0.015822 -0.012101 7.21387 5.63888 8.43095 -0.021444 -0.008077 0.007684 0.52046 11.08407 6.12280 -0.005070 0.032294 0.017750 0.73191 5.13248 6.07848 -0.004357 0.018867 -0.001660 3.24900 7.47843 2.64379 -0.021533 -0.006814 0.013820 4.47010 4.45394 1.21008 -0.009167 -0.059231 0.018440 3.49591 11.89540 1.91920 -0.043085 0.072189 -0.013062 8.54757 4.72143 1.43236 -0.047877 0.002434 0.011835 8.53524 9.98444 1.40637 0.003111 -0.063832 0.048736 1.31076 5.38752 1.81527 -0.062666 0.068227 0.039770 0.56613 11.78601 1.26737 0.035981 0.004032 0.040360 9.23916 7.05892 1.68445 0.057297 -0.092385 0.003837 1.31627 9.51703 1.75758 -0.036666 0.089612 0.032547 4.09640 2.00312 0.93601 0.021858 0.000943 -0.035768 3.68824 14.24066 1.64193 0.014424 -0.093517 0.013137 6.25988 2.97824 1.68847 -0.022943 -0.032246 -0.002062 5.77351 12.87367 1.71500 -0.003997 0.013929 -0.013892 9.23524 5.55382 3.61317 0.032646 -0.020675 -0.041162 0.08222 10.75041 3.42137 0.036520 -0.015583 -0.131840 4.30994 2.94565 3.16869 -0.049177 -0.014310 0.117509 4.44633 13.23920 3.72977 -0.009293 -0.000483 -0.008947 8.27462 1.44846 0.27458 0.012396 0.012651 -0.009009 4.85909 -1.50042 9.97761 0.005534 -0.018013 0.023442 0.82862 2.91958 4.25091 -0.008291 -0.016730 -0.008194 1.06643 13.40615 4.11370 0.005840 0.012881 -0.009658 6.76993 6.63070 0.26851 0.053144 0.050678 0.038703 5.42725 8.88554 0.60752 -0.007239 0.031860 -0.028728 1.41456 0.90643 -0.10123 0.033100 0.030857 0.031809 0.98470 14.47026 0.30653 -0.004345 -0.013094 -0.018674 7.52605 2.83040 4.06571 -0.003775 -0.005629 0.029400 7.76811 13.35579 3.54138 -0.009381 -0.049025 -0.022013 5.19289 0.15687 7.94012 -0.020885 0.003475 -0.009288 -0.31267 7.68053 8.35399 0.021210 -0.036019 0.006972 0.44902 6.42936 9.00879 0.000120 -0.004255 -0.017233 3.53278 7.93814 -0.22121 0.037590 0.001975 0.020170 3.09145 6.43175 -0.30292 -0.019042 0.018496 0.008402 6.64562 10.64588 4.66160 0.020972 0.015003 0.005587 6.74674 5.52153 5.26429 -0.007542 0.004977 0.021911 7.54086 10.35142 5.94709 -0.010542 -0.012487 0.004640 7.26608 5.42327 6.85528 0.007974 -0.002791 -0.006085 2.51482 15.03296 8.34435 0.029579 0.012378 -0.048716 2.44978 0.72369 9.74430 -0.024520 0.056506 0.015344 1.35766 14.90730 9.34221 -0.025105 -0.005176 0.019533 3.41171 1.85881 10.37525 -0.030447 0.001201 -0.089279 7.75441 11.38299 9.57003 0.004678 -0.033792 0.005397 7.92104 5.00819 8.70850 0.016122 0.012278 0.015566 6.41929 10.51541 9.74045 0.029910 0.002438 -0.000986 6.36767 5.28142 8.80271 0.007292 0.007536 -0.016383 0.30191 10.12575 6.10783 -0.013039 -0.004595 0.015682 0.83867 6.09562 5.90855 -0.024699 0.009489 -0.013779 0.23444 11.37190 7.03776 0.011824 -0.003980 0.009855 1.19890 4.96213 6.93467 0.000021 -0.014901 0.004172 3.69670 8.25570 3.08034 0.007765 -0.048007 -0.003739 3.99027 6.83721 2.53366 0.020196 0.032621 0.030850 7.61680 1.94285 0.81167 -0.005323 -0.016102 -0.008099 7.75087 0.77816 -0.19395 -0.004609 0.040661 -0.020761 5.08721 -0.80301 9.27525 -0.009622 0.022805 -0.013267 3.86700 -1.49529 9.97921 -0.009497 0.020602 -0.019054 1.44803 2.59815 4.96127 -0.007078 -0.007000 0.015427 1.71745 13.67428 4.82462 -0.000581 -0.023551 -0.007883 0.64456 2.10687 3.70681 -0.001708 0.005413 0.013564 0.79501 14.31361 3.74161 -0.013857 -0.006467 0.000328 6.22933 7.47566 0.41012 -0.003130 -0.050857 0.002070 5.30800 9.11161 1.57108 0.009183 0.007169 0.003543 7.69889 6.91399 0.43804 -0.041346 -0.003464 0.007564 6.03934 9.58431 0.30033 -0.087571 -0.007721 -0.033140 0.56283 1.31533 0.18851 0.018733 -0.006185 -0.006605 0.01999 14.45915 0.42154 -0.008338 -0.021423 -0.013736 2.15423 1.36659 0.34972 -0.048492 -0.045316 -0.038254 1.24254 15.46995 0.19765 0.009940 0.021016 -0.015775 7.42807 1.88176 4.33844 -0.012564 -0.020104 -0.010769 7.55562 14.27369 3.82720 -0.028407 0.064986 0.004819 7.05995 2.89846 3.18866 -0.006079 -0.014182 -0.010112 7.09133 13.11359 2.84361 0.001013 0.026552 0.027684 6.03798 -0.02527 7.47698 -0.001859 0.024886 -0.001129 4.50327 -0.16514 7.30984 -0.024491 -0.004057 0.010876 ----------------------------------------------------------------------------------- total drift: 0.144818 -0.103576 0.054255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4699910331 eV energy without entropy= -680.4699910331 energy(sigma->0) = -680.46999103 d Force = 0.7213234E-02[ 0.295E-02, 0.115E-01] d Energy = 0.7605626E-02-0.392E-03 d Force = 0.4382217E+01[ 0.440E+01, 0.437E+01] d Ewald = 0.4382131E+01 0.853E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007606 1 .order -0.007213 -0.011479 -0.002948 (g-gl).g = 0.401E-01 g.g = 0.384E-01 gl.gl = 0.422E-01 g(Force) = 0.384E-01 g(Stress)= 0.000E+00 ortho = 0.381E-03 gamma = 0.95120 trial = 0.29601 opt step = 0.39830 (harmonic = 0.39830) maximal distance =0.01365542 next E = -680.470108 (d E = -0.00772) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1863771E-04 (-0.2371161E-01) number of electron 560.0000013 magnetization augmentation part 34.7796294 magnetization free energy = -0.670994827254E+03 energy without entropy= -0.670994827254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5495262E-03 (-0.6469435E-03) number of electron 560.0000013 magnetization augmentation part 34.7801041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 1.0920 free energy = -0.670995376781E+03 energy without entropy= -0.670995376781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4324085E-04 (-0.1958647E-04) number of electron 560.0000013 magnetization augmentation part 34.7801041 magnetization free energy = -0.670995333540E+03 energy without entropy= -0.670995333540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0620 2 -39.1067 3 -38.5002 4 -38.7380 5 -38.4377 6 -38.6303 7 -38.8250 8 -38.6495 9 -42.8354 10 -42.6710 11 -43.2455 12 -43.3773 13 -43.7590 14 -43.5009 15 -43.4156 16 -43.3355 17 -98.3663 18 -98.2256 19 -98.2620 20 -98.5251 21 -98.9981 22 -98.3869 23 -98.0798 24 -97.8516 25 -97.5516 26 -96.9711 27 -96.8352 28 -97.3218 29 -96.7198 30 -96.5295 31 -97.6384 32 -97.2027 33 -78.1116 34 -77.8907 35 -77.9036 36 -77.9923 37 -78.2503 38 -77.6136 39 -77.6666 40 -77.8646 41 -77.6128 42 -78.3098 43 -78.0397 44 -78.4540 45 -78.0497 46 -77.9580 47 -77.6619 48 -77.9492 49 -79.5192 50 -80.1733 51 -78.9080 52 -78.5153 53 -78.7568 54 -79.2209 55 -78.7513 56 -78.2266 57 -78.7371 58 -78.9316 59 -79.5750 60 -77.7778 61 -77.5558 62 -78.6714 63 -77.5564 64 -78.4833 65 -78.1001 66 -78.6778 67 -78.1374 68 -77.5315 69 -77.5533 70 -78.0157 71 -77.4332 72 -78.5870 73 -78.0530 74 -77.6019 75 -77.4065 76 -77.8371 77 -78.9088 78 -78.6530 79 -78.9641 80 -79.0446 81 -79.0671 82 -77.8861 83 -78.5487 84 -78.4261 85 -78.6102 86 -78.7242 87 -42.3737 88 -43.2743 89 -43.6059 90 -43.8141 91 -42.3330 92 -42.3312 93 -42.2341 94 -41.4245 95 -41.9463 96 -41.8588 97 -42.0886 98 -43.2083 99 -42.0121 100 -41.8125 101 -41.8465 102 -41.6270 103 -42.4199 104 -42.5729 105 -41.8235 106 -42.3315 107 -42.6891 108 -43.1223 109 -41.4475 110 -42.0170 111 -41.8054 112 -42.3084 113 -42.1082 114 -42.2610 115 -41.9081 116 -41.8484 117 -41.9748 118 -42.1983 119 -42.6773 120 -42.8114 121 -41.2759 122 -42.6454 123 -41.5368 124 -40.8127 125 -41.8459 126 -42.1542 127 -41.7018 128 -41.6219 129 -42.3915 130 -42.2070 E-fermi : -3.5948 XC(G=0): -4.1806 alpha+bet : -3.3226 Fermi energy: -3.5948489742 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8310 2.00000 2 -31.7962 2.00000 3 -31.5566 2.00000 4 -31.4604 2.00000 5 -31.3838 2.00000 6 -31.3433 2.00000 7 -31.2513 2.00000 8 -31.1763 2.00000 9 -27.3979 2.00000 10 -26.8949 2.00000 11 -26.7196 2.00000 12 -26.6958 2.00000 13 -26.6696 2.00000 14 -26.6008 2.00000 15 -26.4014 2.00000 16 -26.2549 2.00000 17 -24.8003 2.00000 18 -24.1885 2.00000 19 -24.0670 2.00000 20 -23.8867 2.00000 21 -23.8812 2.00000 22 -23.6924 2.00000 23 -23.6567 2.00000 24 -23.6116 2.00000 25 -23.5092 2.00000 26 -23.4440 2.00000 27 -23.4107 2.00000 28 -23.4027 2.00000 29 -23.3732 2.00000 30 -23.3207 2.00000 31 -23.2904 2.00000 32 -23.2820 2.00000 33 -23.1967 2.00000 34 -23.1886 2.00000 35 -23.1677 2.00000 36 -23.1185 2.00000 37 -23.0559 2.00000 38 -22.9116 2.00000 39 -22.8264 2.00000 40 -22.7576 2.00000 41 -22.7011 2.00000 42 -22.6546 2.00000 43 -22.6294 2.00000 44 -22.5753 2.00000 45 -22.5726 2.00000 46 -22.5652 2.00000 47 -22.5559 2.00000 48 -22.4968 2.00000 49 -22.4918 2.00000 50 -22.4836 2.00000 51 -22.4727 2.00000 52 -22.4495 2.00000 53 -22.3923 2.00000 54 -22.3815 2.00000 55 -22.3132 2.00000 56 -22.2856 2.00000 57 -22.2676 2.00000 58 -22.2598 2.00000 59 -22.2361 2.00000 60 -22.0501 2.00000 61 -21.9310 2.00000 62 -21.7813 2.00000 63 -17.3396 2.00000 64 -17.1702 2.00000 65 -17.0023 2.00000 66 -16.8984 2.00000 67 -16.6608 2.00000 68 -16.4532 2.00000 69 -16.3096 2.00000 70 -16.1907 2.00000 71 -15.3994 2.00000 72 -15.3388 2.00000 73 -15.3221 2.00000 74 -15.3034 2.00000 75 -15.2853 2.00000 76 -15.2285 2.00000 77 -15.1337 2.00000 78 -15.0853 2.00000 79 -15.0459 2.00000 80 -14.9836 2.00000 81 -14.9657 2.00000 82 -14.9594 2.00000 83 -14.9534 2.00000 84 -14.9286 2.00000 85 -14.8638 2.00000 86 -14.8554 2.00000 87 -14.8459 2.00000 88 -14.8307 2.00000 89 -14.8050 2.00000 90 -14.7699 2.00000 91 -14.7573 2.00000 92 -14.7243 2.00000 93 -14.6697 2.00000 94 -14.6391 2.00000 95 -13.0619 2.00000 96 -12.8299 2.00000 97 -12.7140 2.00000 98 -12.6591 2.00000 99 -12.5296 2.00000 100 -12.4716 2.00000 101 -12.3015 2.00000 102 -12.2028 2.00000 103 -11.9572 2.00000 104 -11.8305 2.00000 105 -11.8216 2.00000 106 -11.7761 2.00000 107 -11.5559 2.00000 108 -11.5298 2.00000 109 -11.5032 2.00000 110 -11.4382 2.00000 111 -11.3623 2.00000 112 -11.2739 2.00000 113 -11.2183 2.00000 114 -11.1924 2.00000 115 -11.1064 2.00000 116 -11.0794 2.00000 117 -11.0092 2.00000 118 -10.9884 2.00000 119 -10.9509 2.00000 120 -10.9185 2.00000 121 -10.8527 2.00000 122 -10.8165 2.00000 123 -10.7690 2.00000 124 -10.5343 2.00000 125 -10.5256 2.00000 126 -10.4602 2.00000 127 -10.3796 2.00000 128 -10.3697 2.00000 129 -10.3069 2.00000 130 -10.2750 2.00000 131 -10.1993 2.00000 132 -10.0637 2.00000 133 -9.9702 2.00000 134 -9.9278 2.00000 135 -9.8895 2.00000 136 -9.7792 2.00000 137 -9.7482 2.00000 138 -9.6936 2.00000 139 -9.6576 2.00000 140 -9.5849 2.00000 141 -9.4919 2.00000 142 -9.4571 2.00000 143 -9.4228 2.00000 144 -9.3403 2.00000 145 -9.3289 2.00000 146 -9.3093 2.00000 147 -9.2672 2.00000 148 -9.2301 2.00000 149 -9.1589 2.00000 150 -9.0973 2.00000 151 -9.0821 2.00000 152 -9.0698 2.00000 153 -9.0367 2.00000 154 -8.9290 2.00000 155 -8.8926 2.00000 156 -8.8698 2.00000 157 -8.7248 2.00000 158 -8.5934 2.00000 159 -8.4979 2.00000 160 -8.3983 2.00000 161 -8.2687 2.00000 162 -8.1546 2.00000 163 -8.0509 2.00000 164 -8.0378 2.00000 165 -8.0329 2.00000 166 -7.8545 2.00000 167 -7.6974 2.00000 168 -7.5695 2.00000 169 -7.5315 2.00000 170 -7.4326 2.00000 171 -7.3208 2.00000 172 -7.2870 2.00000 173 -7.2166 2.00000 174 -7.1793 2.00000 175 -7.0988 2.00000 176 -7.0358 2.00000 177 -7.0280 2.00000 178 -7.0090 2.00000 179 -6.9665 2.00000 180 -6.9199 2.00000 181 -6.8829 2.00000 182 -6.8605 2.00000 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-.223E+02 -.570E+02 -.187E+02 0.174E+02 0.566E+01 0.246E+01 0.495E+01 0.483E-05 0.903E-03 -.210E-02 ----------------------------------------------------------------------------------------------- 0.347E+02 0.158E+02 -.140E+02 -.341E-12 0.373E-12 -.518E-11 -.347E+02 -.157E+02 0.143E+02 0.685E-01 -.156E+00 -.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19664 8.33603 3.82141 -0.002031 0.001471 0.021283 5.30727 7.88396 6.48209 -0.000801 -0.002149 -0.010391 5.68128 13.11439 5.94262 -0.010255 0.027873 -0.000581 5.70694 2.82529 6.54268 0.012530 -0.001784 0.003783 0.10627 -0.01539 6.16312 -0.000736 0.008561 0.011608 3.81249 0.16899 3.56138 -0.002785 0.004672 0.001515 2.86411 4.93177 4.19075 -0.005344 -0.034816 0.004652 2.78463 11.05081 4.55807 -0.004919 -0.010223 -0.004399 9.00006 12.20795 4.72039 0.003928 0.000380 -0.004346 8.87649 4.00753 5.07954 0.030885 0.002197 0.004698 1.96097 13.15829 1.39700 0.020382 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-0.036556 -0.005869 2.75143 7.34317 -0.20762 0.067026 -0.013511 0.021908 7.35832 11.02867 5.24000 0.005589 0.012337 0.009317 7.37956 5.11122 5.89407 -0.003828 0.028766 -0.011282 2.29285 15.22185 9.29905 -0.041490 0.013584 0.042377 2.53828 1.71478 9.97712 0.095838 -0.004724 -0.048374 6.90726 11.31807 10.09170 -0.017469 0.016915 -0.015179 7.21359 5.63921 8.43103 -0.015293 -0.004203 0.003054 0.52019 11.08413 6.12274 -0.006327 0.032264 0.022763 0.73223 5.13222 6.07859 -0.007323 -0.003756 -0.000595 3.24872 7.47823 2.64406 -0.005029 -0.003561 0.021093 4.47077 4.45485 1.20926 -0.005927 -0.081729 0.022263 3.49611 11.89532 1.91932 -0.047565 0.072212 -0.012809 8.54806 4.72128 1.43254 -0.043710 0.002094 0.010896 8.53548 9.98467 1.40620 -0.025416 -0.071259 0.038658 1.31077 5.38684 1.81539 -0.053076 0.062586 0.040731 0.56547 11.78582 1.26702 0.034757 0.007308 0.037562 9.23986 7.05918 1.68491 0.067005 -0.094785 0.004669 1.31545 9.51700 1.75753 -0.033550 0.082205 0.032268 4.09704 2.00314 0.93542 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-0.016799 7.42794 1.88180 4.33853 -0.012751 -0.018213 -0.012590 7.55552 14.27366 3.82758 -0.032005 0.079872 0.008713 7.05994 2.89863 3.18868 -0.008776 -0.015237 -0.015263 7.09113 13.11405 2.84400 -0.003300 0.024936 0.022560 6.03722 -0.02486 7.47637 -0.000824 0.023439 -0.000676 4.50237 -0.16519 7.30988 -0.024834 -0.005679 0.008717 ----------------------------------------------------------------------------------- total drift: 0.059372 -0.051935 0.076245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4708727431 eV energy without entropy= -680.4708727431 energy(sigma->0) = -680.47087274 d Force = 0.7259521E-03[ 0.433E-03, 0.102E-02] d Energy = 0.8817100E-03-0.156E-03 d Force = 0.1521757E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1521754E+01 0.284E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4013685E-02 (-0.8018601E-01) number of electron 560.0000008 magnetization augmentation part 34.7863347 magnetization free energy = -0.670999390466E+03 energy without entropy= -0.670999390466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1762033E-02 (-0.2120228E-02) number of electron 560.0000008 magnetization augmentation part 34.7846785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 1.1084 free energy = -0.671001152499E+03 energy without entropy= -0.671001152499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1606664E-03 (-0.6958295E-04) number of electron 560.0000008 magnetization augmentation part 34.7852476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 1.0515 1.9689 free energy = -0.671000991833E+03 energy without entropy= -0.671000991833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9012147E-06 (-0.3761553E-04) number of electron 560.0000008 magnetization augmentation part 34.7852476 magnetization free energy = -0.671000992734E+03 energy without entropy= -0.671000992734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0637 2 -39.1090 3 -38.5010 4 -38.7430 5 -38.4393 6 -38.6302 7 -38.8265 8 -38.6522 9 -42.8400 10 -42.6781 11 -43.2439 12 -43.3742 13 -43.7648 14 -43.5063 15 -43.4198 16 -43.3311 17 -98.3652 18 -98.2222 19 -98.2583 20 -98.5312 21 -98.9943 22 -98.3759 23 -98.0850 24 -97.8505 25 -97.5540 26 -96.9736 27 -96.8372 28 -97.3221 29 -96.7257 30 -96.5313 31 -97.6427 32 -97.2053 33 -78.0999 34 -77.8890 35 -77.9018 36 -77.9804 37 -78.2474 38 -77.6375 39 -77.6648 40 -77.8484 41 -77.6036 42 -78.3166 43 -78.0542 44 -78.4635 45 -78.0494 46 -77.9662 47 -77.6593 48 -77.9469 49 -79.5282 50 -80.1715 51 -78.9127 52 -78.5192 53 -78.7467 54 -79.2244 55 -78.7534 56 -78.2275 57 -78.7402 58 -78.9365 59 -79.5822 60 -77.7937 61 -77.5518 62 -78.6624 63 -77.5434 64 -78.4878 65 -78.0939 66 -78.6811 67 -78.1388 68 -77.5289 69 -77.5490 70 -78.0257 71 -77.4391 72 -78.5836 73 -78.0519 74 -77.5904 75 -77.4075 76 -77.8401 77 -78.9051 78 -78.6577 79 -78.9700 80 -79.0497 81 -79.0644 82 -77.8921 83 -78.5492 84 -78.4297 85 -78.6161 86 -78.7281 87 -42.3916 88 -43.2844 89 -43.5954 90 -43.8187 91 -42.3422 92 -42.3412 93 -42.2372 94 -41.4287 95 -41.9193 96 -41.8743 97 -42.0803 98 -43.2377 99 -42.0130 100 -41.8121 101 -41.8520 102 -41.6348 103 -42.4145 104 -42.5787 105 -41.8282 106 -42.3346 107 -42.7016 108 -43.1302 109 -41.4509 110 -42.0201 111 -41.7958 112 -42.3015 113 -42.1129 114 -42.2700 115 -41.9182 116 -41.8574 117 -41.9883 118 -42.1946 119 -42.6950 120 -42.8273 121 -41.2861 122 -42.6468 123 -41.5673 124 -40.8125 125 -41.8487 126 -42.1400 127 -41.6994 128 -41.6380 129 -42.3925 130 -42.2106 E-fermi : -3.5937 XC(G=0): -4.1810 alpha+bet : -3.3226 Fermi energy: -3.5936615275 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8332 2.00000 2 -31.7978 2.00000 3 -31.5582 2.00000 4 -31.4654 2.00000 5 -31.3863 2.00000 6 -31.3433 2.00000 7 -31.2521 2.00000 8 -31.1779 2.00000 9 -27.4079 2.00000 10 -26.8903 2.00000 11 -26.7172 2.00000 12 -26.7056 2.00000 13 -26.6831 2.00000 14 -26.6042 2.00000 15 -26.3985 2.00000 16 -26.2585 2.00000 17 -24.7988 2.00000 18 -24.2003 2.00000 19 -24.0808 2.00000 20 -23.8940 2.00000 21 -23.8897 2.00000 22 -23.6935 2.00000 23 -23.6610 2.00000 24 -23.6160 2.00000 25 -23.5169 2.00000 26 -23.4473 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0.496E+01 0.189E+01 0.525E+01 0.171E-03 0.473E-03 0.106E-02 -.621E+02 0.895E+01 -.459E+02 0.693E+02 -.103E+02 0.422E+02 -.713E+01 0.139E+01 0.373E+01 0.270E-03 0.116E-02 -.922E-03 0.513E+02 0.162E+02 -.223E+02 -.570E+02 -.187E+02 0.174E+02 0.566E+01 0.246E+01 0.495E+01 0.115E-02 0.904E-03 -.647E-03 ----------------------------------------------------------------------------------------------- 0.351E+02 0.157E+02 -.138E+02 -.888E-12 -.895E-12 -.193E-11 -.350E+02 -.158E+02 0.139E+02 -.446E-01 0.217E-01 0.225E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19647 8.33595 3.82229 0.001998 0.002086 0.015719 5.30730 7.88383 6.48067 -0.000974 -0.002431 -0.007755 5.68070 13.11526 5.94315 -0.011339 0.025050 0.000151 5.70779 2.82540 6.54283 0.007290 0.000824 0.002425 0.10613 -0.01444 6.16380 0.001927 0.008729 0.011637 3.81234 0.16939 3.56157 -0.001219 0.005061 -0.001069 2.86439 4.93068 4.19190 -0.004784 -0.034152 0.002843 2.78411 11.04999 4.55730 -0.002815 -0.012140 -0.004306 8.99973 12.20820 4.72025 0.008121 -0.007374 -0.005443 8.87697 4.00771 5.07941 0.021088 0.006031 0.009277 1.95994 13.15822 1.39792 0.024510 -0.047058 0.026438 1.69794 2.84379 8.56091 0.000704 0.048581 -0.008563 1.61894 7.60790 1.47901 -0.022688 0.007301 -0.050749 2.18986 8.13740 8.06068 0.026216 0.019232 -0.005145 6.49570 4.97330 1.39410 0.051278 0.073285 -0.035800 5.77496 12.86483 9.49762 0.006448 -0.007258 0.007297 8.52094 13.37553 7.87170 0.014933 0.060846 0.030059 8.71506 2.55591 8.11329 0.007254 0.006490 0.010130 4.19561 10.50026 8.22090 -0.027295 -0.036763 0.014685 3.70174 5.34149 8.09969 -0.020640 -0.004614 0.020729 -0.12085 5.61968 2.14898 -0.063164 -0.038313 -0.016034 0.18498 10.50777 1.93348 -0.014790 0.026849 -0.052678 4.70190 3.04780 1.74635 0.010012 -0.001329 0.027871 4.42410 13.05255 2.26129 -0.003083 0.017607 0.029242 2.00464 8.00202 5.68382 0.006282 0.000379 0.002342 8.23312 8.66638 6.91409 0.005339 -0.029900 0.000801 2.91842 14.50379 6.35476 -0.011803 0.007513 -0.003833 2.68320 2.06296 6.47177 -0.000090 0.002640 0.009581 6.67694 0.00733 5.03329 -0.007692 -0.003031 0.017343 0.65225 0.08667 3.11145 0.002695 0.004225 0.000707 5.90005 6.11112 3.46469 -0.000544 0.003284 0.010930 5.26943 9.50624 3.64836 -0.008097 -0.007010 -0.000349 4.23369 11.86900 8.84638 0.005849 -0.023565 -0.016136 4.65952 4.66083 8.97589 -0.018828 0.021576 -0.044711 8.90421 12.01133 8.33112 -0.019267 -0.012136 -0.012992 9.37649 3.83319 8.61550 -0.011964 -0.069355 0.028511 7.06514 13.61924 8.24407 0.029123 -0.000873 -0.020110 7.40615 2.32332 8.69569 0.006489 0.021581 0.006372 9.34561 14.42815 8.45737 -0.024743 0.021357 0.001203 0.13005 1.49716 8.43837 -0.000384 0.002030 0.029892 5.22359 9.62593 8.83264 -0.003838 0.017838 -0.018765 3.56330 6.79654 8.46765 0.007851 0.014727 0.043592 2.82835 9.92402 8.48379 -0.020104 -0.041536 -0.014071 2.31821 4.73312 8.30195 0.026139 -0.028470 0.027831 8.58523 13.44445 6.37107 -0.006026 -0.014210 -0.013721 8.61994 2.63588 6.61251 -0.012832 0.000065 -0.040234 4.40786 10.62242 6.76026 0.012510 0.013244 0.016545 4.09333 5.25857 6.67508 0.035847 -0.026071 -0.009530 0.51904 7.38390 8.83564 -0.027042 -0.020161 0.008249 2.75377 7.34267 -0.20714 0.063662 0.025943 0.036217 7.35835 11.02900 5.24047 0.013627 0.013926 0.005393 7.37960 5.11281 5.89412 0.025302 0.005782 0.001542 2.29171 15.22211 9.29932 -0.006362 0.008751 -0.017279 2.54171 1.71505 9.97769 -0.036975 0.027336 -0.113314 6.90597 11.31830 10.09113 0.028959 0.023028 -0.012816 7.21294 5.63963 8.43119 0.028755 -0.004872 -0.001933 0.51971 11.08471 6.12300 -0.004002 -0.003219 0.009437 0.73259 5.13178 6.07874 -0.011437 -0.009438 0.005382 3.24823 7.47788 2.64477 0.002051 -0.019107 0.018875 4.47165 4.45493 1.20840 -0.016030 -0.052029 0.009101 3.49569 11.89629 1.91931 -0.045128 0.050069 -0.000089 8.54812 4.72108 1.43296 -0.023899 0.026342 0.023862 8.53542 9.98391 1.40655 -0.043999 -0.068785 0.019372 1.30996 5.38681 1.81619 0.035910 0.034849 0.020931 0.56503 11.78566 1.26709 0.039443 0.036183 0.015946 9.24189 7.05811 1.68565 0.032589 -0.020892 -0.002108 1.31376 9.51821 1.75796 0.048713 0.007964 0.009944 4.09822 2.00302 0.93374 0.026468 0.022320 -0.037116 3.68665 14.24072 1.64363 0.011834 -0.077458 0.011761 6.26035 2.97837 1.68888 -0.017077 -0.028054 -0.001426 5.77230 12.87443 1.71567 0.024799 0.013527 -0.009562 9.23602 5.55399 3.61298 0.030042 -0.020375 -0.005196 0.08195 10.75043 3.41904 0.018959 0.007535 -0.030079 4.30817 2.94534 3.16791 -0.028214 -0.000500 0.016893 4.44491 13.23959 3.73136 -0.000623 -0.006276 -0.014202 8.27575 1.45028 0.27374 -0.001956 0.004174 -0.014828 4.85924 -1.50213 9.97764 -0.024215 0.021891 -0.005640 0.82865 2.91950 4.25178 -0.007565 0.005884 0.000808 1.06693 13.40611 4.11361 -0.036615 -0.004875 -0.054444 6.77301 6.63322 0.26953 0.004936 -0.043187 0.027116 5.42258 8.88356 0.60597 -0.037375 0.007702 0.010358 1.41583 0.90706 -0.10063 -0.028214 -0.064054 -0.046638 0.98480 14.46931 0.30488 -0.006813 0.010924 -0.023003 7.52465 2.83076 4.06672 -0.008664 -0.008931 0.018655 7.76714 13.35581 3.54182 0.013723 0.022846 0.023125 5.19080 0.15620 7.93958 -0.011235 0.007938 -0.001041 -0.31114 7.67699 8.35511 0.006656 -0.023015 -0.003571 0.45051 6.42626 9.00642 0.007955 -0.019336 -0.010580 3.53836 7.93587 -0.21846 0.012017 -0.014433 0.022685 3.09259 6.43083 -0.30362 -0.012352 -0.000275 0.005869 6.64607 10.64748 4.66183 0.010532 0.004659 -0.000518 6.74719 5.52305 5.26486 -0.030409 0.019655 0.003745 7.54008 10.35228 5.94833 -0.011343 -0.016078 0.002133 7.26662 5.42393 6.85578 0.000746 0.005011 0.000856 2.51491 15.03309 8.34273 0.000365 0.022333 0.021889 2.44767 0.72659 9.74633 -0.010126 0.002728 0.006427 1.35621 14.90757 9.34282 -0.019157 -0.009312 0.008796 3.42036 1.85763 10.36055 0.116670 0.016394 -0.019293 7.75392 11.38091 9.57032 -0.014698 -0.021052 0.020368 7.92086 5.00941 8.70908 0.005031 0.019406 0.013047 6.41974 10.51479 9.74041 0.002399 -0.016871 -0.007579 6.36747 5.28220 8.80244 -0.021654 -0.006113 -0.000980 0.29909 10.12619 6.10925 -0.006284 0.017104 0.013064 0.83757 6.09465 5.90971 -0.017446 0.032893 -0.015453 0.23491 11.37274 7.03808 0.010595 0.002015 0.015288 1.19918 4.96021 6.93508 -0.001755 -0.008571 -0.002175 3.69633 8.25360 3.08256 0.005221 -0.018739 0.005025 3.99126 6.83860 2.53602 0.018451 0.012857 0.021620 7.61668 1.94270 0.81138 0.005794 -0.013271 -0.008346 7.75122 0.78376 -0.19936 0.000681 0.037107 -0.025458 5.08568 -0.80353 9.27442 0.002679 -0.003416 0.007744 3.86665 -1.49486 9.97795 0.002008 0.007229 -0.007733 1.44802 2.59839 4.96181 0.002159 -0.010623 0.027359 1.71692 13.67315 4.82385 0.032908 -0.004752 0.026294 0.64545 2.10723 3.70783 -0.007101 -0.014608 -0.002761 0.79482 14.31309 3.74097 -0.007921 -0.004575 0.006901 6.22821 7.47363 0.40913 -0.001498 -0.001963 0.008787 5.30791 9.10979 1.57053 0.005239 0.001901 -0.013075 7.70026 6.91555 0.44037 0.015036 0.032280 0.020093 6.03010 9.58354 0.29570 -0.058461 0.020412 -0.052196 0.56423 1.31456 0.18733 -0.017710 0.020671 0.011466 0.01978 14.45768 0.41695 -0.009196 -0.023142 -0.014868 2.15381 1.36595 0.34810 0.044968 0.017484 0.023298 1.24255 15.46965 0.19735 0.009440 0.003885 -0.016167 7.42757 1.88158 4.33848 -0.012157 -0.014120 -0.012132 7.55490 14.27483 3.82827 -0.016157 0.017331 -0.007405 7.05980 2.89865 3.18847 0.000248 -0.015584 0.005393 7.09079 13.11509 2.84492 -0.025430 0.011010 -0.004916 6.03610 -0.02392 7.47548 -0.013994 0.021515 0.003257 4.50068 -0.16534 7.31007 -0.030181 -0.009577 -0.000611 ----------------------------------------------------------------------------------- total drift: 0.070902 -0.046470 0.065789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4763670069 eV energy without entropy= -680.4763670069 energy(sigma->0) = -680.47636701 d Force = 0.5260082E-02[ 0.290E-02, 0.762E-02] d Energy = 0.5494264E-02-0.234E-03 d Force =-0.1606111E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1606127E+01 0.159E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005494 1 .order -0.005260 -0.007618 -0.002902 (g-gl).g = 0.181E-01 g.g = 0.221E-01 gl.gl = 0.384E-01 g(Force) = 0.221E-01 g(Stress)= 0.000E+00 ortho = 0.423E-02 gamma = 0.47011 trial = 0.31647 opt step = 0.51119 (harmonic = 0.51119) maximal distance =0.00831858 next E = -680.477026 (d E = -0.00615) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6606431E-03 (-0.3074713E-01) number of electron 560.0000005 magnetization augmentation part 34.7893828 magnetization free energy = -0.671001652476E+03 energy without entropy= -0.671001652476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7107150E-03 (-0.8464811E-03) number of electron 560.0000005 magnetization augmentation part 34.7882300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 1.1176 free energy = -0.671002363191E+03 energy without entropy= -0.671002363191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6895496E-04 (-0.2799879E-04) number of electron 560.0000005 magnetization augmentation part 34.7882300 magnetization free energy = -0.671002294236E+03 energy without entropy= -0.671002294236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0644 2 -39.1098 3 -38.5010 4 -38.7454 5 -38.4392 6 -38.6292 7 -38.8262 8 -38.6530 9 -42.8414 10 -42.6808 11 -43.2422 12 -43.3724 13 -43.7678 14 -43.5101 15 -43.4227 16 -43.3285 17 -98.3636 18 -98.2256 19 -98.2579 20 -98.5317 21 -98.9955 22 -98.3756 23 -98.0854 24 -97.8504 25 -97.5551 26 -96.9743 27 -96.8381 28 -97.3217 29 -96.7281 30 -96.5309 31 -97.6449 32 -97.2056 33 -78.0910 34 -77.8916 35 -77.8966 36 -77.9772 37 -78.2466 38 -77.6506 39 -77.6653 40 -77.8388 41 -77.5967 42 -78.3214 43 -78.0685 44 -78.4716 45 -78.0500 46 -77.9689 47 -77.6574 48 -77.9403 49 -79.5334 50 -80.1688 51 -78.9147 52 -78.5197 53 -78.7383 54 -79.2257 55 -78.7554 56 -78.2304 57 -78.7397 58 -78.9388 59 -79.5879 60 -77.8063 61 -77.5473 62 -78.6569 63 -77.5394 64 -78.4926 65 -78.0939 66 -78.6813 67 -78.1356 68 -77.5265 69 -77.5444 70 -78.0313 71 -77.4386 72 -78.5828 73 -78.0462 74 -77.5798 75 -77.4122 76 -77.8418 77 -78.9035 78 -78.6604 79 -78.9726 80 -79.0493 81 -79.0680 82 -77.8943 83 -78.5500 84 -78.4303 85 -78.6171 86 -78.7302 87 -42.4005 88 -43.2931 89 -43.5924 90 -43.8244 91 -42.3458 92 -42.3479 93 -42.2382 94 -41.4313 95 -41.9021 96 -41.8825 97 -42.0765 98 -43.2604 99 -42.0108 100 -41.8111 101 -41.8557 102 -41.6411 103 -42.4097 104 -42.5817 105 -41.8308 106 -42.3364 107 -42.7089 108 -43.1339 109 -41.4525 110 -42.0203 111 -41.7890 112 -42.2972 113 -42.1147 114 -42.2747 115 -41.9231 116 -41.8608 117 -41.9973 118 -42.1925 119 -42.7107 120 -42.8345 121 -41.2913 122 -42.6462 123 -41.5872 124 -40.8105 125 -41.8493 126 -42.1294 127 -41.6966 128 -41.6467 129 -42.3915 130 -42.2147 E-fermi : -3.5926 XC(G=0): -4.1806 alpha+bet : -3.3226 Fermi energy: -3.5926208460 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8340 2.00000 2 -31.7985 2.00000 3 -31.5580 2.00000 4 -31.4677 2.00000 5 -31.3871 2.00000 6 -31.3423 2.00000 7 -31.2521 2.00000 8 -31.1778 2.00000 9 -27.4158 2.00000 10 -26.8865 2.00000 11 -26.7158 2.00000 12 -26.7136 2.00000 13 -26.6937 2.00000 14 -26.6074 2.00000 15 -26.3953 2.00000 16 -26.2604 2.00000 17 -24.7987 2.00000 18 -24.2077 2.00000 19 -24.0893 2.00000 20 -23.8992 2.00000 21 -23.8955 2.00000 22 -23.6938 2.00000 23 -23.6632 2.00000 24 -23.6176 2.00000 25 -23.5204 2.00000 26 -23.4508 2.00000 27 -23.4213 2.00000 28 -23.4058 2.00000 29 -23.3782 2.00000 30 -23.3290 2.00000 31 -23.2986 2.00000 32 -23.2735 2.00000 33 -23.1981 2.00000 34 -23.1889 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-.223E+02 -.570E+02 -.187E+02 0.174E+02 0.567E+01 0.246E+01 0.495E+01 0.196E-02 0.776E-03 -.116E-02 ----------------------------------------------------------------------------------------------- 0.354E+02 0.158E+02 -.134E+02 -.853E-13 -.284E-13 -.380E-11 -.352E+02 -.158E+02 0.137E+02 -.124E+00 -.161E-01 -.146E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19636 8.33590 3.82283 0.003001 0.002438 0.013717 5.30731 7.88375 6.47980 -0.000354 -0.002966 -0.003549 5.68035 13.11579 5.94347 -0.012164 0.023892 0.000405 5.70831 2.82547 6.54291 0.002901 0.000901 -0.000316 0.10604 -0.01385 6.16422 0.003571 0.006809 0.009518 3.81225 0.16963 3.56168 -0.001677 0.006601 -0.002150 2.86456 4.93000 4.19260 -0.006837 -0.030466 0.000046 2.78378 11.04949 4.55683 -0.001961 -0.012346 -0.005140 8.99953 12.20835 4.72016 0.009168 -0.009917 -0.006643 8.87726 4.00782 5.07933 0.016665 0.007300 0.009701 1.95931 13.15817 1.39848 0.026527 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7.42734 1.88145 4.33844 -0.012070 -0.011624 -0.012170 7.55451 14.27556 3.82870 -0.007033 -0.019543 -0.017760 7.05971 2.89867 3.18835 0.005273 -0.015795 0.017720 7.09059 13.11574 2.84548 -0.039359 0.002456 -0.022214 6.03541 -0.02333 7.47492 -0.022023 0.020335 0.005045 4.49965 -0.16543 7.31018 -0.033153 -0.011638 -0.006112 ----------------------------------------------------------------------------------- total drift: 0.125296 -0.059685 0.103323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4775670962 eV energy without entropy= -680.4775670962 energy(sigma->0) = -680.47756710 d Force = 0.1060392E-02[ 0.335E-03, 0.179E-02] d Energy = 0.1200089E-02-0.140E-03 d Force =-0.9885459E+00[-0.989E+00,-0.988E+00] d Ewald =-0.9885496E+00 0.373E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3793625E-02 (-0.1005231E+00) number of electron 560.0000000 magnetization augmentation part 34.7907331 magnetization free energy = -0.671006156816E+03 energy without entropy= -0.671006156816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2004393E-02 (-0.2413744E-02) number of electron 560.0000000 magnetization augmentation part 34.7897513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 0.9627 free energy = -0.671008161209E+03 energy without entropy= -0.671008161209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1123076E-03 (-0.6803316E-04) number of electron 560.0000000 magnetization augmentation part 34.7902608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 1.0476 1.7164 free energy = -0.671008048901E+03 energy without entropy= -0.671008048901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4611276E-05 (-0.4246380E-04) number of electron 560.0000000 magnetization augmentation part 34.7902608 magnetization free energy = -0.671008044290E+03 energy without entropy= -0.671008044290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0645 2 -39.1112 3 -38.4995 4 -38.7463 5 -38.4388 6 -38.6288 7 -38.8225 8 -38.6532 9 -42.8390 10 -42.6819 11 -43.2363 12 -43.3683 13 -43.7660 14 -43.5126 15 -43.4288 16 -43.3292 17 -98.3598 18 -98.2229 19 -98.2560 20 -98.5372 21 -98.9936 22 -98.3709 23 -98.0836 24 -97.8479 25 -97.5560 26 -96.9746 27 -96.8400 28 -97.3206 29 -96.7290 30 -96.5290 31 -97.6482 32 -97.2050 33 -78.0894 34 -77.8953 35 -77.8884 36 -77.9843 37 -78.2442 38 -77.6453 39 -77.6710 40 -77.8382 41 -77.5993 42 -78.3221 43 -78.0722 44 -78.4804 45 -78.0390 46 -77.9676 47 -77.6515 48 -77.9404 49 -79.5401 50 -80.1681 51 -78.9154 52 -78.5186 53 -78.7320 54 -79.2267 55 -78.7598 56 -78.2314 57 -78.7383 58 -78.9428 59 -79.5861 60 -77.8043 61 -77.5417 62 -78.6732 63 -77.5363 64 -78.4770 65 -78.0949 66 -78.6819 67 -78.1292 68 -77.5211 69 -77.5471 70 -78.0306 71 -77.4356 72 -78.5810 73 -78.0417 74 -77.5812 75 -77.4135 76 -77.8420 77 -78.9032 78 -78.6589 79 -78.9717 80 -79.0587 81 -79.0684 82 -77.8923 83 -78.5414 84 -78.4300 85 -78.6150 86 -78.7299 87 -42.4143 88 -43.3012 89 -43.5993 90 -43.8214 91 -42.3478 92 -42.3393 93 -42.2373 94 -41.4317 95 -41.9002 96 -41.8919 97 -42.0649 98 -43.2179 99 -42.0244 100 -41.8218 101 -41.8538 102 -41.6343 103 -42.4117 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101659.85159100752.90209************ 691.64071 -43.63625 591.63772 Hartree110709.59321109973.73739-99980.35160 404.84731 -40.62609 319.14587 E(xc) -2505.94443 -2506.38651 -2507.53146 0.80578 0.66287 1.79100 Local ************************206261.42918 -1051.59756 111.11323 -845.52870 n-local -668.83844 -677.19639 -681.59346 6.02953 -1.72317 1.48935 augment 154.23832 156.02865 165.87925 -2.74334 -1.25624 -3.77059 Kinetic 10167.88735 10206.97265 10323.70101 -51.90941 -24.18432 -65.05474 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.95286 -10.79917 -8.25840 0.29924 0.19614 0.57357 ------------------------------------------------------------------------------------- Total -4.24485 -3.85864 -3.21292 -2.62773 0.54617 0.28347 in kB -1.91807 -1.74356 -1.45178 -1.18736 0.24679 0.12809 external pressure = -1.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.602E+02 -.589E+01 0.255E+03 -.604E+02 0.610E+01 -.256E+03 0.201E+00 -.206E+00 0.785E+00 -.736E-02 -.832E-02 0.192E-02 -.702E+02 -.587E+01 -.391E+03 0.702E+02 0.701E+01 0.392E+03 0.681E-01 -.106E+01 -.937E+00 -.486E-04 -.347E-02 0.478E-02 0.668E+02 -.741E+02 -.246E+03 -.670E+02 0.743E+02 0.244E+03 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0.496E+01 0.188E+01 0.525E+01 -.388E-03 0.111E-03 0.176E-03 -.622E+02 0.880E+01 -.459E+02 0.693E+02 -.102E+02 0.421E+02 -.713E+01 0.137E+01 0.374E+01 -.999E-04 0.573E-03 0.245E-03 0.513E+02 0.162E+02 -.224E+02 -.570E+02 -.187E+02 0.175E+02 0.567E+01 0.245E+01 0.494E+01 0.371E-03 0.366E-03 0.147E-03 ----------------------------------------------------------------------------------------------- 0.360E+02 0.161E+02 -.128E+02 -.512E-12 0.604E-13 0.281E-11 -.358E+02 -.161E+02 0.128E+02 -.576E-01 0.157E-01 0.130E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19625 8.33586 3.82392 0.006935 0.005242 0.007507 5.30733 7.88358 6.47835 -0.000685 -0.003233 -0.003673 5.67957 13.11705 5.94399 -0.008378 0.016767 0.000010 5.70919 2.82560 6.54305 0.002523 0.001676 -0.001424 0.10596 -0.01279 6.16505 0.002717 0.006941 0.006307 3.81208 0.17014 3.56183 -0.002401 0.007281 -0.002648 2.86472 4.92841 4.19373 -0.007991 -0.024848 -0.004086 2.78323 11.04848 4.55599 -0.001159 -0.015703 -0.006458 8.99937 12.20842 4.71990 0.010653 -0.011635 -0.005729 8.87801 4.00813 5.07936 0.006555 0.006397 0.008721 1.95875 13.15731 1.39983 0.022961 -0.022727 0.013561 1.69803 2.84518 8.56262 -0.009526 0.028324 -0.010452 1.62090 7.60766 1.47899 -0.032289 0.021841 -0.050193 2.19014 8.13698 8.06082 0.018933 0.003431 -0.013083 6.49803 4.97390 1.39429 0.032509 0.062988 -0.034293 5.77478 12.86398 9.49811 -0.000962 -0.000451 -0.013029 8.52091 13.37763 7.87207 -0.000185 -0.038822 -0.014383 8.71523 2.55666 8.11385 0.090148 -0.024720 -0.005069 4.19347 10.49861 8.22086 0.065421 0.041050 -0.003305 3.70132 5.34109 8.10156 0.039178 0.019745 -0.064270 -0.12094 5.61898 2.14901 0.018762 -0.017329 0.016866 0.18396 10.50838 1.93153 -0.029435 -0.009333 -0.025197 4.70255 3.04873 1.74518 -0.034159 -0.078097 0.080782 4.42364 13.05329 2.26322 -0.003709 -0.018074 -0.022628 2.00542 8.00068 5.68379 0.004614 0.001247 0.005288 8.23365 8.66570 6.91413 0.006119 -0.027210 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5.28279 8.80214 -0.009341 -0.003276 -0.003763 0.29625 10.12707 6.11095 -0.004881 0.020236 0.009540 0.83606 6.09462 5.91039 -0.013757 0.003364 -0.005692 0.23563 11.37360 7.03879 0.003359 0.012351 0.020856 1.19938 4.95818 6.93538 -0.006022 0.001099 -0.011485 3.69610 8.25112 3.08479 0.001907 0.017588 0.016353 3.99268 6.84028 2.53883 0.019921 -0.014905 0.009840 7.61672 1.94220 0.81088 0.006642 -0.002941 0.000046 7.75157 0.79006 -0.20515 -0.002841 0.020038 -0.039268 5.08431 -0.80411 9.27384 0.012800 -0.014971 0.016077 3.86636 -1.49425 9.97653 -0.015756 -0.002730 0.001242 1.44805 2.59834 4.96304 -0.007744 -0.004202 0.016977 1.71729 13.67195 4.82382 -0.002130 -0.010930 -0.012807 0.64610 2.10718 3.70871 -0.009077 -0.017800 -0.006946 0.79443 14.31248 3.74055 -0.011838 0.016846 0.002509 6.22712 7.47170 0.40843 0.009412 0.017809 0.010213 5.30795 9.10810 1.56962 -0.002519 0.006584 0.003144 7.70199 6.91792 0.44313 0.047374 0.055716 0.027311 6.01976 9.58335 0.28989 -0.052835 0.024510 -0.056177 0.56507 1.31440 0.18652 -0.018580 0.018756 0.010656 0.01933 14.45568 0.41222 -0.000002 -0.019592 -0.016607 2.15467 1.36585 0.34722 0.025865 0.001950 0.008896 1.24280 15.46946 0.19663 0.001523 -0.005578 -0.016843 7.42676 1.88104 4.33818 -0.010326 -0.009909 -0.008626 7.55377 14.27637 3.82907 -0.002904 -0.019212 -0.013107 7.05966 2.89842 3.18845 0.008111 -0.013898 0.025917 7.08958 13.11680 2.84600 -0.020834 0.004008 -0.006685 6.03394 -0.02206 7.47413 -0.016297 0.015459 -0.002716 4.49742 -0.16578 7.31026 -0.017521 -0.006902 0.000657 ----------------------------------------------------------------------------------- total drift: 0.118998 -0.052334 0.120768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4831794253 eV energy without entropy= -680.4831794252 energy(sigma->0) = -680.48317943 d Force = 0.5307047E-02[ 0.354E-02, 0.708E-02] d Energy = 0.5612329E-02-0.305E-03 d Force =-0.2437853E+01[-0.243E+01,-0.244E+01] d Ewald =-0.2437838E+01-0.149E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005612 1 .order -0.005307 -0.007077 -0.003537 (g-gl).g = 0.193E-01 g.g = 0.184E-01 gl.gl = 0.221E-01 g(Force) = 0.184E-01 g(Stress)= 0.000E+00 ortho = 0.172E-02 gamma = 0.87459 trial = 0.35514 opt step = 0.71003 (harmonic = 0.71003) maximal distance =0.01632353 next E = -680.484642 (d E = -0.00707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4275176E-03 (-0.1010583E+00) number of electron 559.9999996 magnetization augmentation part 34.7922191 magnetization free energy = -0.671008476419E+03 energy without entropy= -0.671008476419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2077975E-02 (-0.2498214E-02) number of electron 559.9999996 magnetization augmentation part 34.7913041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.671010554393E+03 energy without entropy= -0.671010554393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1333075E-03 (-0.7047481E-04) number of electron 559.9999996 magnetization augmentation part 34.7918618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 1.0263 1.7042 free energy = -0.671010421086E+03 energy without entropy= -0.671010421086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8245406E-05 (-0.4707531E-04) number of electron 559.9999996 magnetization augmentation part 34.7918618 magnetization free energy = -0.671010412841E+03 energy without entropy= -0.671010412840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0639 2 -39.1123 3 -38.4974 4 -38.7453 5 -38.4381 6 -38.6290 7 -38.8179 8 -38.6523 9 -42.8348 10 -42.6814 11 -43.2307 12 -43.3657 13 -43.7616 14 -43.5131 15 -43.4339 16 -43.3321 17 -98.3563 18 -98.2217 19 -98.2557 20 -98.5413 21 -98.9927 22 -98.3676 23 -98.0806 24 -97.8461 25 -97.5555 26 -96.9740 27 -96.8420 28 -97.3196 29 -96.7288 30 -96.5262 31 -97.6507 32 -97.2034 33 -78.0861 34 -77.8997 35 -77.8778 36 -77.9920 37 -78.2422 38 -77.6377 39 -77.6800 40 -77.8382 41 -77.6015 42 -78.3240 43 -78.0805 44 -78.4906 45 -78.0282 46 -77.9661 47 -77.6448 48 -77.9378 49 -79.5451 50 -80.1636 51 -78.9152 52 -78.5160 53 -78.7265 54 -79.2291 55 -78.7657 56 -78.2330 57 -78.7354 58 -78.9463 59 -79.5834 60 -77.8009 61 -77.5351 62 -78.6912 63 -77.5371 64 -78.4603 65 -78.0991 66 -78.6801 67 -78.1203 68 -77.5144 69 -77.5473 70 -78.0287 71 -77.4312 72 -78.5791 73 -78.0323 74 -77.5819 75 -77.4177 76 -77.8427 77 -78.9047 78 -78.6570 79 -78.9706 80 -79.0659 81 -79.0724 82 -77.8899 83 -78.5328 84 -78.4285 85 -78.6110 86 -78.7292 87 -42.4260 88 -43.3096 89 -43.6062 90 -43.8173 91 -42.3478 92 -42.3303 93 -42.2352 94 -41.4316 95 -41.8996 96 -41.9029 97 -42.0564 98 -43.1811 99 -42.0384 100 -41.8322 101 -41.8538 102 -41.6280 103 -42.4115 104 -42.5693 105 -41.8219 106 -42.3511 107 -42.7145 108 -43.1379 109 -41.4593 110 -42.0293 111 -41.7934 112 -42.3044 113 -42.1039 114 -42.2379 115 -41.9124 116 -41.8741 117 -42.0088 118 -42.2076 119 -42.7142 120 -42.8341 121 -41.2821 122 -42.6305 123 -41.5331 124 -40.7960 125 -41.8474 126 -42.1263 127 -41.6901 128 -41.6234 129 -42.3975 130 -42.2053 E-fermi : -3.5894 XC(G=0): -4.1772 alpha+bet : -3.3226 Fermi energy: -3.5893767103 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4385 2.00000 53 -22.4212 2.00000 54 -22.3990 2.00000 55 -22.3149 2.00000 56 -22.2879 2.00000 57 -22.2620 2.00000 58 -22.2354 2.00000 59 -22.2209 2.00000 60 -22.0702 2.00000 61 -21.9608 2.00000 62 -21.7757 2.00000 63 -17.3519 2.00000 64 -17.1737 2.00000 65 -17.0007 2.00000 66 -16.8982 2.00000 67 -16.6628 2.00000 68 -16.4601 2.00000 69 -16.3192 2.00000 70 -16.1865 2.00000 71 -15.4045 2.00000 72 -15.3401 2.00000 73 -15.3258 2.00000 74 -15.3060 2.00000 75 -15.2882 2.00000 76 -15.2309 2.00000 77 -15.1280 2.00000 78 -15.0797 2.00000 79 -15.0392 2.00000 80 -14.9904 2.00000 81 -14.9679 2.00000 82 -14.9655 2.00000 83 -14.9607 2.00000 84 -14.9301 2.00000 85 -14.8644 2.00000 86 -14.8544 2.00000 87 -14.8453 2.00000 88 -14.8290 2.00000 89 -14.8039 2.00000 90 -14.7679 2.00000 91 -14.7553 2.00000 92 -14.7239 2.00000 93 -14.6700 2.00000 94 -14.6394 2.00000 95 -13.0551 2.00000 96 -12.8536 2.00000 97 -12.6919 2.00000 98 -12.6467 2.00000 99 -12.5396 2.00000 100 -12.4691 2.00000 101 -12.2962 2.00000 102 -12.2034 2.00000 103 -11.9883 2.00000 104 -11.8205 2.00000 105 -11.8107 2.00000 106 -11.7801 2.00000 107 -11.5921 2.00000 108 -11.5402 2.00000 109 -11.5286 2.00000 110 -11.4438 2.00000 111 -11.3517 2.00000 112 -11.2582 2.00000 113 -11.2303 2.00000 114 -11.1953 2.00000 115 -11.1096 2.00000 116 -11.0715 2.00000 117 -11.0026 2.00000 118 -10.9828 2.00000 119 -10.9503 2.00000 120 -10.9121 2.00000 121 -10.8597 2.00000 122 -10.8057 2.00000 123 -10.7792 2.00000 124 -10.5459 2.00000 125 -10.5276 2.00000 126 -10.4639 2.00000 127 -10.3794 2.00000 128 -10.3660 2.00000 129 -10.2966 2.00000 130 -10.2655 2.00000 131 -10.1997 2.00000 132 -10.0592 2.00000 133 -9.9774 2.00000 134 -9.9323 2.00000 135 -9.8974 2.00000 136 -9.7754 2.00000 137 -9.7513 2.00000 138 -9.6973 2.00000 139 -9.6647 2.00000 140 -9.5921 2.00000 141 -9.4900 2.00000 142 -9.4482 2.00000 143 -9.4269 2.00000 144 -9.3425 2.00000 145 -9.3271 2.00000 146 -9.3058 2.00000 147 -9.2683 2.00000 148 -9.2256 2.00000 149 -9.1607 2.00000 150 -9.0995 2.00000 151 -9.0929 2.00000 152 -9.0813 2.00000 153 -9.0435 2.00000 154 -8.9266 2.00000 155 -8.8939 2.00000 156 -8.8718 2.00000 157 -8.7260 2.00000 158 -8.5730 2.00000 159 -8.5003 2.00000 160 -8.4042 2.00000 161 -8.2796 2.00000 162 -8.1662 2.00000 163 -8.0757 2.00000 164 -8.0512 2.00000 165 -8.0371 2.00000 166 -7.8673 2.00000 167 -7.6793 2.00000 168 -7.5695 2.00000 169 -7.5440 2.00000 170 -7.4374 2.00000 171 -7.3302 2.00000 172 -7.2870 2.00000 173 -7.2142 2.00000 174 -7.1875 2.00000 175 -7.1052 2.00000 176 -7.0414 2.00000 177 -7.0360 2.00000 178 -7.0135 2.00000 179 -6.9727 2.00000 180 -6.9258 2.00000 181 -6.8908 2.00000 182 -6.8534 2.00000 183 -6.8113 2.00000 184 -6.7905 2.00000 185 -6.7656 2.00000 186 -6.7128 2.00000 187 -6.6837 2.00000 188 -6.6634 2.00000 189 -6.5972 2.00000 190 -6.5874 2.00000 191 -6.5729 2.00000 192 -6.5554 2.00000 193 -6.5020 2.00000 194 -6.4962 2.00000 195 -6.4566 2.00000 196 -6.4385 2.00000 197 -6.4233 2.00000 198 -6.4137 2.00000 199 -6.3645 2.00000 200 -6.3477 2.00000 201 -6.3215 2.00000 202 -6.3086 2.00000 203 -6.2456 2.00000 204 -6.2129 2.00000 205 -6.2035 2.00000 206 -6.1805 2.00000 207 -6.1528 2.00000 208 -6.1489 2.00000 209 -6.0684 2.00000 210 -6.0442 2.00000 211 -6.0201 2.00000 212 -5.9809 2.00000 213 -5.9732 2.00000 214 -5.9571 2.00000 215 -5.9483 2.00000 216 -5.9042 2.00000 217 -5.8904 2.00000 218 -5.8361 2.00000 219 -5.8034 2.00000 220 -5.7444 2.00000 221 -5.7132 2.00000 222 -5.7064 2.00000 223 -5.6807 2.00000 224 -5.6685 2.00000 225 -5.6238 2.00000 226 -5.6085 2.00000 227 -5.5857 2.00000 228 -5.5598 2.00000 229 -5.5248 2.00000 230 -5.4850 2.00000 231 -5.4654 2.00000 232 -5.4517 2.00000 233 -5.4058 2.00000 234 -5.2956 2.00000 235 -5.2524 2.00000 236 -5.2317 2.00000 237 -5.1800 2.00000 238 -5.1595 2.00000 239 -5.1240 2.00000 240 -5.0855 2.00000 241 -5.0717 2.00000 242 -5.0215 2.00000 243 -4.9314 2.00000 244 -4.9082 2.00000 245 -4.8941 2.00000 246 -4.8587 2.00000 247 -4.8311 2.00000 248 -4.7614 2.00000 249 -4.7347 2.00000 250 -4.7059 2.00000 251 -4.6479 2.00000 252 -4.6193 2.00000 253 -4.5923 2.00000 254 -4.5777 2.00000 255 -4.5596 2.00000 256 -4.5531 2.00000 257 -4.5369 2.00000 258 -4.5041 2.00000 259 -4.4898 2.00000 260 -4.4545 2.00000 261 -4.4442 2.00000 262 -4.4317 2.00000 263 -4.4214 2.00000 264 -4.3814 2.00000 265 -4.3734 2.00000 266 -4.3435 2.00000 267 -4.3125 2.00000 268 -4.2758 2.00000 269 -4.2526 2.00000 270 -4.2224 2.00000 271 -4.1816 2.00000 272 -4.1751 2.00000 273 -4.1617 2.00000 274 -4.1077 2.00000 275 -4.0781 2.00000 276 -4.0291 2.00000 277 -4.0226 2.00000 278 -3.9609 2.00000 279 -3.9057 2.00000 280 -3.8289 2.00000 281 0.6400 0.00000 282 1.0205 0.00000 283 1.4786 0.00000 284 1.6007 0.00000 285 1.7124 0.00000 286 1.9288 0.00000 287 2.0308 0.00000 288 2.3306 0.00000 289 2.4621 0.00000 290 2.6376 0.00000 291 2.6560 0.00000 292 2.7873 0.00000 293 2.8451 0.00000 294 2.8861 0.00000 295 2.9501 0.00000 296 2.9998 0.00000 297 3.0675 0.00000 298 3.1242 0.00000 299 3.1613 0.00000 300 3.2065 0.00000 301 3.2228 0.00000 302 3.2505 0.00000 303 3.2601 0.00000 304 3.3047 0.00000 305 3.3363 0.00000 306 3.3963 0.00000 307 3.4309 0.00000 308 3.4746 0.00000 309 3.5263 0.00000 310 3.5838 0.00000 311 3.5971 0.00000 312 3.6189 0.00000 313 3.6385 0.00000 314 3.6647 0.00000 315 3.6929 0.00000 316 3.7213 0.00000 317 3.7489 0.00000 318 3.7794 0.00000 319 3.8280 0.00000 320 3.8699 0.00000 321 3.8854 0.00000 322 3.9409 0.00000 323 3.9733 0.00000 324 4.0385 0.00000 325 4.0736 0.00000 326 4.0794 0.00000 327 4.1114 0.00000 328 4.1486 0.00000 329 4.1570 0.00000 330 4.2163 0.00000 331 4.2298 0.00000 332 4.2511 0.00000 333 4.2995 0.00000 334 4.3208 0.00000 335 4.3324 0.00000 336 4.3615 0.00000 337 4.3883 0.00000 338 4.4060 0.00000 339 4.4085 0.00000 340 4.4308 0.00000 341 4.4809 0.00000 342 4.4974 0.00000 343 4.5057 0.00000 344 4.5427 0.00000 345 4.5555 0.00000 346 4.5818 0.00000 347 4.5926 0.00000 348 4.6375 0.00000 349 4.6622 0.00000 350 4.6700 0.00000 351 4.6995 0.00000 352 4.7213 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8364 2.00000 2 -31.7978 2.00000 3 -31.5500 2.00000 4 -31.4677 2.00000 5 -31.3862 2.00000 6 -31.3421 2.00000 7 -31.2485 2.00000 8 -31.1767 2.00000 9 -27.4288 2.00000 10 -26.8878 2.00000 11 -26.7120 2.00000 12 -26.7086 2.00000 13 -26.7075 2.00000 14 -26.6170 2.00000 15 -26.3913 2.00000 16 -26.2714 2.00000 17 -24.8006 2.00000 18 -24.2137 2.00000 19 -24.1088 2.00000 20 -23.9049 2.00000 21 -23.8809 2.00000 22 -23.6925 2.00000 23 -23.6657 2.00000 24 -23.6160 2.00000 25 -23.5107 2.00000 26 -23.4739 2.00000 27 -23.4325 2.00000 28 -23.4139 2.00000 29 -23.3815 2.00000 30 -23.3211 2.00000 31 -23.2915 2.00000 32 -23.2635 2.00000 33 -23.2005 2.00000 34 -23.1804 2.00000 35 -23.1586 2.00000 36 -23.0985 2.00000 37 -23.0531 2.00000 38 -22.9170 2.00000 39 -22.8369 2.00000 40 -22.7950 2.00000 41 -22.6939 2.00000 42 -22.6750 2.00000 43 -22.6439 2.00000 44 -22.5942 2.00000 45 -22.5831 2.00000 46 -22.5598 2.00000 47 -22.5509 2.00000 48 -22.4862 2.00000 49 -22.4746 2.00000 50 -22.4599 2.00000 51 -22.4578 2.00000 52 -22.4385 2.00000 53 -22.4230 2.00000 54 -22.3990 2.00000 55 -22.3330 2.00000 56 -22.2888 2.00000 57 -22.2618 2.00000 58 -22.2392 2.00000 59 -22.2173 2.00000 60 -22.0704 2.00000 61 -21.9610 2.00000 62 -21.7757 2.00000 63 -17.3520 2.00000 64 -17.1788 2.00000 65 -17.0011 2.00000 66 -16.8969 2.00000 67 -16.6552 2.00000 68 -16.4626 2.00000 69 -16.3245 2.00000 70 -16.1759 2.00000 71 -15.4076 2.00000 72 -15.3387 2.00000 73 -15.3257 2.00000 74 -15.3076 2.00000 75 -15.2920 2.00000 76 -15.2300 2.00000 77 -15.1276 2.00000 78 -15.0803 2.00000 79 -15.0387 2.00000 80 -14.9907 2.00000 81 -14.9675 2.00000 82 -14.9637 2.00000 83 -14.9616 2.00000 84 -14.9304 2.00000 85 -14.8656 2.00000 86 -14.8549 2.00000 87 -14.8432 2.00000 88 -14.8279 2.00000 89 -14.8111 2.00000 90 -14.7759 2.00000 91 -14.7514 2.00000 92 -14.7210 2.00000 93 -14.6755 2.00000 94 -14.6299 2.00000 95 -13.0469 2.00000 96 -12.8522 2.00000 97 -12.6939 2.00000 98 -12.6326 2.00000 99 -12.5430 2.00000 100 -12.4696 2.00000 101 -12.2916 2.00000 102 -12.2056 2.00000 103 -11.9886 2.00000 104 -11.8208 2.00000 105 -11.8057 2.00000 106 -11.7782 2.00000 107 -11.5918 2.00000 108 -11.5515 2.00000 109 -11.5259 2.00000 110 -11.4385 2.00000 111 -11.3610 2.00000 112 -11.2983 2.00000 113 -11.2331 2.00000 114 -11.1902 2.00000 115 -11.1249 2.00000 116 -11.0763 2.00000 117 -11.0272 2.00000 118 -10.9715 2.00000 119 -10.9613 2.00000 120 -10.9091 2.00000 121 -10.8572 2.00000 122 -10.7776 2.00000 123 -10.7482 2.00000 124 -10.6121 2.00000 125 -10.5312 2.00000 126 -10.4568 2.00000 127 -10.3813 2.00000 128 -10.3139 2.00000 129 -10.2906 2.00000 130 -10.2586 2.00000 131 -10.1843 2.00000 132 -10.0451 2.00000 133 -10.0127 2.00000 134 -9.9566 2.00000 135 -9.8719 2.00000 136 -9.7768 2.00000 137 -9.7563 2.00000 138 -9.7133 2.00000 139 -9.6493 2.00000 140 -9.6043 2.00000 141 -9.4921 2.00000 142 -9.4625 2.00000 143 -9.4362 2.00000 144 -9.3422 2.00000 145 -9.3282 2.00000 146 -9.3063 2.00000 147 -9.2869 2.00000 148 -9.1956 2.00000 149 -9.1731 2.00000 150 -9.0977 2.00000 151 -9.0787 2.00000 152 -9.0604 2.00000 153 -8.9992 2.00000 154 -8.9295 2.00000 155 -8.8936 2.00000 156 -8.8545 2.00000 157 -8.7365 2.00000 158 -8.5743 2.00000 159 -8.5390 2.00000 160 -8.3765 2.00000 161 -8.2680 2.00000 162 -8.1767 2.00000 163 -8.0936 2.00000 164 -8.0853 2.00000 165 -8.0610 2.00000 166 -7.8069 2.00000 167 -7.6554 2.00000 168 -7.5595 2.00000 169 -7.5196 2.00000 170 -7.3609 2.00000 171 -7.3275 2.00000 172 -7.2794 2.00000 173 -7.2372 2.00000 174 -7.1916 2.00000 175 -7.1209 2.00000 176 -7.0621 2.00000 177 -7.0386 2.00000 178 -6.9913 2.00000 179 -6.9770 2.00000 180 -6.9288 2.00000 181 -6.8947 2.00000 182 -6.8642 2.00000 183 -6.8365 2.00000 184 -6.7730 2.00000 185 -6.7536 2.00000 186 -6.7123 2.00000 187 -6.6739 2.00000 188 -6.6590 2.00000 189 -6.6192 2.00000 190 -6.5976 2.00000 191 -6.5466 2.00000 192 -6.5402 2.00000 193 -6.4974 2.00000 194 -6.4894 2.00000 195 -6.4652 2.00000 196 -6.4567 2.00000 197 -6.4314 2.00000 198 -6.3951 2.00000 199 -6.3709 2.00000 200 -6.3484 2.00000 201 -6.3226 2.00000 202 -6.2979 2.00000 203 -6.2670 2.00000 204 -6.2470 2.00000 205 -6.2212 2.00000 206 -6.1857 2.00000 207 -6.1438 2.00000 208 -6.1190 2.00000 209 -6.0891 2.00000 210 -6.0450 2.00000 211 -6.0363 2.00000 212 -5.9906 2.00000 213 -5.9614 2.00000 214 -5.9541 2.00000 215 -5.9321 2.00000 216 -5.9158 2.00000 217 -5.8799 2.00000 218 -5.8544 2.00000 219 -5.8110 2.00000 220 -5.7560 2.00000 221 -5.7172 2.00000 222 -5.6999 2.00000 223 -5.6853 2.00000 224 -5.6672 2.00000 225 -5.6470 2.00000 226 -5.6421 2.00000 227 -5.5835 2.00000 228 -5.5566 2.00000 229 -5.5397 2.00000 230 -5.4865 2.00000 231 -5.4668 2.00000 232 -5.4629 2.00000 233 -5.3812 2.00000 234 -5.2742 2.00000 235 -5.2638 2.00000 236 -5.2403 2.00000 237 -5.1707 2.00000 238 -5.1342 2.00000 239 -5.1252 2.00000 240 -5.0863 2.00000 241 -5.0743 2.00000 242 -5.0286 2.00000 243 -4.9538 2.00000 244 -4.9156 2.00000 245 -4.8834 2.00000 246 -4.8517 2.00000 247 -4.8333 2.00000 248 -4.7578 2.00000 249 -4.7279 2.00000 250 -4.6741 2.00000 251 -4.6435 2.00000 252 -4.6150 2.00000 253 -4.6026 2.00000 254 -4.5761 2.00000 255 -4.5631 2.00000 256 -4.5452 2.00000 257 -4.5393 2.00000 258 -4.5212 2.00000 259 -4.5007 2.00000 260 -4.4860 2.00000 261 -4.4593 2.00000 262 -4.4340 2.00000 263 -4.4205 2.00000 264 -4.3744 2.00000 265 -4.3510 2.00000 266 -4.3359 2.00000 267 -4.3050 2.00000 268 -4.2765 2.00000 269 -4.2556 2.00000 270 -4.2204 2.00000 271 -4.1852 2.00000 272 -4.1736 2.00000 273 -4.1568 2.00000 274 -4.1194 2.00000 275 -4.0889 2.00000 276 -4.0394 2.00000 277 -4.0203 2.00000 278 -3.9609 2.00000 279 -3.9118 2.00000 280 -3.8281 2.00000 281 1.0132 0.00000 282 1.3436 0.00000 283 1.4057 0.00000 284 1.6198 0.00000 285 1.8369 0.00000 286 1.9274 0.00000 287 2.0731 0.00000 288 2.2004 0.00000 289 2.2356 0.00000 290 2.4107 0.00000 291 2.4857 0.00000 292 2.5326 0.00000 293 2.5572 0.00000 294 2.6431 0.00000 295 2.7924 0.00000 296 2.8915 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19613 8.33582 3.82502 0.011637 0.006742 0.005882 5.30735 7.88340 6.47690 -0.001672 -0.002606 -0.002402 5.67880 13.11831 5.94451 -0.004940 0.012455 -0.000364 5.71007 2.82573 6.54318 0.002346 0.003026 -0.000314 0.10587 -0.01173 6.16588 0.003334 0.008370 0.003055 3.81191 0.17064 3.56198 -0.001783 0.007628 -0.002523 2.86488 4.92681 4.19485 -0.008953 -0.021858 -0.005738 2.78268 11.04746 4.55516 -0.000525 -0.016633 -0.007619 8.99921 12.20849 4.71964 0.011951 -0.012656 -0.005041 8.87877 4.00843 5.07940 -0.004524 0.004002 0.008461 1.95820 13.15645 1.40117 0.020865 0.001391 0.004442 1.69803 2.84629 8.56362 -0.012445 0.017329 -0.014944 1.62192 7.60764 1.47863 -0.035075 0.021729 -0.046085 2.19048 8.13685 8.06085 0.011420 -0.011019 -0.017480 6.49984 4.97480 1.39415 0.009733 0.041632 -0.030432 5.77470 12.86341 9.49842 -0.004715 0.007553 -0.028054 8.52101 13.37923 7.87252 -0.016586 -0.123921 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0.007626 ----------------------------------------------------------------------------------- total drift: 0.094925 -0.035955 0.115618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4854088633 eV energy without entropy= -680.4854088633 energy(sigma->0) = -680.48540886 d Force = 0.1831636E-02[ 0.128E-03, 0.353E-02] d Energy = 0.2229438E-02-0.398E-03 d Force =-0.2422951E+01[-0.242E+01,-0.243E+01] d Ewald =-0.2422934E+01-0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2420171E-02 (-0.8439753E-01) number of electron 559.9999992 magnetization augmentation part 34.7905573 magnetization free energy = -0.671012841257E+03 energy without entropy= -0.671012841257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1775080E-02 (-0.2033036E-02) number of electron 559.9999992 magnetization augmentation part 34.7912280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 1.0500 free energy = -0.671014616338E+03 energy without entropy= -0.671014616338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1423389E-03 (-0.4947197E-04) number of electron 559.9999992 magnetization augmentation part 34.7909791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 1.0172 1.8632 free energy = -0.671014473999E+03 energy without entropy= -0.671014473999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1234480E-04 (-0.3351473E-04) number of electron 559.9999992 magnetization augmentation part 34.7909791 magnetization free energy = -0.671014461654E+03 energy without entropy= -0.671014461654E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0660 2 -39.1160 3 -38.4970 4 -38.7450 5 -38.4376 6 -38.6305 7 -38.8181 8 -38.6525 9 -42.8358 10 -42.6818 11 -43.2264 12 -43.3599 13 -43.7597 14 -43.5087 15 -43.4289 16 -43.3367 17 -98.3555 18 -98.2255 19 -98.2595 20 -98.5381 21 -98.9974 22 -98.3740 23 -98.0743 24 -97.8488 25 -97.5550 26 -96.9754 27 -96.8401 28 -97.3185 29 -96.7289 30 -96.5269 31 -97.6504 32 -97.2057 33 -78.0938 34 -77.8886 35 -77.8858 36 -77.9928 37 -78.2374 38 -77.6285 39 -77.6692 40 -77.8467 41 -77.6028 42 -78.3252 43 -78.0746 44 -78.4845 45 -78.0309 46 -77.9701 47 -77.6484 48 -77.9501 49 -79.5429 50 -80.1581 51 -78.9198 52 -78.5147 53 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-.113E+02 -.220E-12 0.102E-11 0.466E-11 -.371E+02 -.166E+02 0.114E+02 -.601E-02 -.677E-02 -.355E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19617 8.33587 3.82599 0.013551 0.004128 0.002818 5.30735 7.88323 6.47568 -0.002335 -0.002339 -0.002348 5.67810 13.11949 5.94493 -0.005946 0.013388 0.000387 5.71083 2.82587 6.54329 0.004627 0.002232 0.002452 0.10584 -0.01077 6.16660 0.004931 0.006136 -0.002015 3.81175 0.17114 3.56208 -0.001631 0.003907 -0.000453 2.86490 4.92525 4.19571 -0.008416 -0.019180 -0.005024 2.78222 11.04644 4.55438 -0.001539 -0.015323 -0.006898 8.99921 12.20840 4.71937 0.010877 -0.008089 -0.004573 8.87934 4.00873 5.07952 -0.012778 0.001355 0.007053 1.95797 13.15575 1.40233 0.013265 0.023552 -0.004987 1.69790 2.84740 8.56428 -0.005650 0.015222 -0.011659 1.62237 7.60786 1.47780 -0.026890 0.022665 -0.038821 2.19090 8.13661 8.06068 0.006399 -0.023649 -0.016412 6.50144 4.97602 1.39369 -0.016387 0.012719 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7.75191 0.79760 -0.21255 -0.003935 0.005929 -0.050626 5.08307 -0.80510 9.27355 0.025135 0.004044 -0.002614 3.86568 -1.49363 9.97498 -0.034472 -0.006979 0.007638 1.44790 2.59818 4.96481 -0.016865 0.000374 0.007747 1.71769 13.67037 4.82353 -0.036681 -0.016732 -0.052007 0.64661 2.10670 3.70954 -0.005312 -0.000750 0.005542 0.79371 14.31216 3.74014 -0.010806 0.022548 0.004158 6.22611 7.46993 0.40789 0.030275 -0.001345 0.005472 5.30795 9.10635 1.56864 -0.011300 0.010511 0.019207 7.70504 6.92188 0.44687 -0.011167 0.038526 0.019708 6.00692 9.58370 0.28208 -0.072285 0.000980 -0.045243 0.56558 1.31465 0.18586 0.014624 -0.007231 -0.005245 0.01884 14.45298 0.40652 0.005663 -0.013652 -0.017366 2.15628 1.36581 0.34647 -0.041982 -0.048870 -0.038346 1.24313 15.46912 0.19544 -0.009555 -0.011259 -0.017123 7.42561 1.88019 4.33765 -0.006608 -0.003958 -0.002003 7.55245 14.27765 3.82966 -0.005871 0.017294 0.004664 7.05969 2.89783 3.18902 0.001606 -0.007308 0.016272 7.08772 13.11882 2.84704 0.007842 0.009136 0.018754 6.03114 -0.01961 7.47257 -0.020295 0.010262 -0.007666 4.49334 -0.16644 7.31050 0.000576 -0.001696 0.005646 ----------------------------------------------------------------------------------- total drift: 0.147596 -0.039927 0.092394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4899007420 eV energy without entropy= -680.4899007420 energy(sigma->0) = -680.48990074 d Force = 0.4198496E-02[ 0.298E-02, 0.541E-02] d Energy = 0.4491879E-02-0.293E-03 d Force = 0.7523981E+00[ 0.756E+00, 0.748E+00] d Ewald = 0.7523975E+00 0.579E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004492 1 .order -0.004198 -0.005413 -0.002984 (g-gl).g = 0.230E-01 g.g = 0.226E-01 gl.gl = 0.184E-01 g(Force) = 0.226E-01 g(Stress)= 0.000E+00 ortho = 0.362E-03 gamma = 1.24746 trial = 0.23482 opt step = 0.52331 (harmonic = 0.52331) maximal distance =0.01249912 next E = -680.491440 (d E = -0.00603) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7719070E-03 (-0.1273946E+00) number of electron 559.9999988 magnetization augmentation part 34.7889377 magnetization free energy = -0.671013702092E+03 energy without entropy= -0.671013702092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2679545E-02 (-0.3065647E-02) number of electron 559.9999988 magnetization augmentation part 34.7899635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.671016381637E+03 energy without entropy= -0.671016381637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2294126E-03 (-0.7306151E-04) number of electron 559.9999988 magnetization augmentation part 34.7896095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 1.0236 1.8592 free energy = -0.671016152224E+03 energy without entropy= -0.671016152224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3355378E-04 (-0.4828991E-04) number of electron 559.9999988 magnetization augmentation part 34.7896095 magnetization free energy = -0.671016118670E+03 energy without entropy= -0.671016118670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0701 2 -39.1212 3 -38.4974 4 -38.7446 5 -38.4374 6 -38.6329 7 -38.8200 8 -38.6542 9 -42.8392 10 -42.6829 11 -43.2229 12 -43.3518 13 -43.7593 14 -43.5018 15 -43.4208 16 -43.3431 17 -98.3553 18 -98.2274 19 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0.18553 0.046573 -0.026236 -0.017877 0.01862 14.45135 0.40323 0.004314 -0.009904 -0.016947 2.15688 1.36545 0.34579 -0.045544 -0.054131 -0.042897 1.24328 15.46888 0.19464 -0.014962 -0.016472 -0.016300 7.42491 1.87965 4.33731 -0.003963 0.001901 0.001566 7.55172 14.27823 3.82993 -0.014317 0.062060 0.020362 7.05979 2.89741 3.18959 -0.008897 -0.000658 -0.005784 7.08667 13.11998 2.84769 0.020967 0.013876 0.031098 6.02950 -0.01817 7.47162 -0.031587 0.010238 -0.004388 4.49106 -0.16683 7.31068 0.003420 -0.001458 0.002393 ----------------------------------------------------------------------------------- total drift: 0.110503 -0.114798 0.045646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4921054226 eV energy without entropy= -680.4921054226 energy(sigma->0) = -680.49210542 d Force = 0.1812238E-02[-0.414E-04, 0.367E-02] d Energy = 0.2204681E-02-0.392E-03 d Force = 0.9354554E+00[ 0.942E+00, 0.929E+00] d Ewald = 0.9354553E+00 0.466E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2253795E-02 (-0.1180337E+00) number of electron 559.9999982 magnetization augmentation part 34.7871506 magnetization free energy = -0.671018406019E+03 energy without entropy= -0.671018406019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2568168E-02 (-0.2862939E-02) number of electron 559.9999982 magnetization augmentation part 34.7888066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 1.0096 free energy = -0.671020974187E+03 energy without entropy= -0.671020974187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1498269E-03 (-0.6739794E-04) number of electron 559.9999982 magnetization augmentation part 34.7880011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 1.0364 1.9249 free energy = -0.671020824360E+03 energy without entropy= -0.671020824360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1355482E-05 (-0.4962951E-04) number of electron 559.9999982 magnetization augmentation part 34.7880011 magnetization free energy = -0.671020823004E+03 energy without entropy= -0.671020823004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0729 2 -39.1233 3 -38.4974 4 -38.7464 5 -38.4371 6 -38.6315 7 -38.8164 8 -38.6564 9 -42.8439 10 -42.6844 11 -43.2236 12 -43.3411 13 -43.7625 14 -43.5017 15 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0.015558 5.99111 9.58407 0.27246 -0.065685 0.006903 -0.046711 0.56661 1.31469 0.18498 0.028881 -0.012635 -0.008069 0.01848 14.44972 0.39995 0.014683 -0.009361 -0.017840 2.15680 1.36435 0.34456 0.019456 -0.009253 -0.000108 1.24320 15.46843 0.19367 -0.016283 -0.025982 -0.014576 7.42421 1.87919 4.33703 -0.002359 -0.007235 0.008382 7.55085 14.27963 3.83046 -0.008027 0.032588 0.012328 7.05976 2.89701 3.19004 -0.008222 0.003044 -0.002672 7.08599 13.12125 2.84872 -0.007471 0.002721 -0.000005 6.02755 -0.01670 7.47069 -0.038972 0.008452 -0.003310 4.48901 -0.16720 7.31089 -0.005731 -0.005923 -0.008257 ----------------------------------------------------------------------------------- total drift: 0.075663 -0.101823 0.061452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4971871428 eV energy without entropy= -680.4971871428 energy(sigma->0) = -680.49718714 d Force = 0.4669650E-02[ 0.318E-02, 0.616E-02] d Energy = 0.5081720E-02-0.412E-03 d Force = 0.2496122E+01[ 0.250E+01, 0.249E+01] d Ewald = 0.2496118E+01 0.335E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005082 1 .order -0.004670 -0.006159 -0.003181 (g-gl).g = 0.205E-01 g.g = 0.212E-01 gl.gl = 0.226E-01 g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho =-0.143E-03 gamma = 0.90868 trial = 0.29252 opt step = 0.43274 (harmonic = 0.60497) maximal distance =0.00962206 next E = -680.497995 (d E = -0.00589) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7015010E-03 (-0.2727569E-01) number of electron 559.9999979 magnetization augmentation part 34.7866022 magnetization free energy = -0.671021525861E+03 energy without entropy= -0.671021525861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6078579E-03 (-0.6819680E-03) number of electron 559.9999979 magnetization augmentation part 34.7874533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.671022133719E+03 energy without entropy= -0.671022133719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3317425E-04 (-0.1587525E-04) number of electron 559.9999979 magnetization augmentation part 34.7874533 magnetization free energy = -0.671022100545E+03 energy without entropy= -0.671022100545E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0738 2 -39.1239 3 -38.4973 4 -38.7475 5 -38.4372 6 -38.6305 7 -38.8144 8 -38.6574 9 -42.8457 10 -42.6851 11 -43.2240 12 -43.3370 13 -43.7640 14 -43.5017 15 -43.4241 16 -43.3417 17 -98.3549 18 -98.2321 19 -98.2637 20 -98.5301 21 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-0.049117 0.56701 1.31460 0.18472 0.020787 -0.006229 -0.003622 0.01842 14.44893 0.39838 0.020164 -0.008922 -0.018357 2.15675 1.36383 0.34397 0.050502 0.012358 0.020385 1.24317 15.46821 0.19320 -0.016974 -0.030649 -0.013831 7.42388 1.87897 4.33689 -0.001674 -0.011195 0.011439 7.55043 14.28030 3.83072 -0.005557 0.019423 0.008052 7.05974 2.89682 3.19026 -0.008126 0.004790 -0.001237 7.08567 13.12186 2.84922 -0.021845 -0.002260 -0.015458 6.02662 -0.01599 7.47024 -0.042215 0.007371 -0.003050 4.48802 -0.16738 7.31099 -0.009538 -0.007693 -0.012918 ----------------------------------------------------------------------------------- total drift: 0.071059 -0.108612 0.090440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4986467054 eV energy without entropy= -680.4986467054 energy(sigma->0) = -680.49864671 d Force = 0.1327282E-02[ 0.113E-02, 0.152E-02] d Energy = 0.1459563E-02-0.132E-03 d Force = 0.1199909E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.1199909E+01-0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1378143E-02 (-0.1073126E+00) number of electron 559.9999972 magnetization augmentation part 34.7845147 magnetization free energy = -0.671020755576E+03 energy without entropy= -0.671020755576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2234547E-02 (-0.2533913E-02) number of electron 559.9999972 magnetization augmentation part 34.7861861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 1.0313 free energy = -0.671022990122E+03 energy without entropy= -0.671022990122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1275235E-03 (-0.6421933E-04) number of electron 559.9999972 magnetization augmentation part 34.7854713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 1.0447 1.9103 free energy = -0.671022862599E+03 energy without entropy= -0.671022862599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8277282E-05 (-0.4130632E-04) number of electron 559.9999972 magnetization augmentation part 34.7854713 magnetization free energy = -0.671022854322E+03 energy without entropy= -0.671022854322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0758 2 -39.1248 3 -38.4970 4 -38.7505 5 -38.4371 6 -38.6277 7 -38.8088 8 -38.6596 9 -42.8505 10 -42.6870 11 -43.2250 12 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0.019695 0.007659 6.41998 10.51079 9.73952 -0.050706 -0.040418 -0.019131 6.36468 5.28451 8.80038 -0.003255 -0.009967 0.006780 0.28640 10.13020 6.11728 0.001971 0.017110 0.008496 0.83008 6.09399 5.91259 0.013532 0.050288 0.008461 0.23842 11.37784 7.04238 -0.001784 0.021203 0.007742 1.19947 4.95271 6.93504 0.001749 0.034459 -0.004204 3.69492 8.24680 3.09405 -0.024335 0.020272 0.007215 3.99946 6.84195 2.54814 -0.017583 -0.026746 -0.000832 7.61714 1.94128 0.81032 0.022633 0.000373 0.000070 7.75237 0.81158 -0.22889 0.014998 0.025430 -0.036874 5.08244 -0.80632 9.27261 0.018903 0.026642 -0.020077 3.86243 -1.49289 9.97266 -0.008160 -0.001219 0.008043 1.44672 2.59788 4.96855 -0.004916 -0.012238 0.012690 1.71637 13.66664 4.82001 0.057778 0.030158 0.046069 0.64728 2.10599 3.71150 -0.003720 -0.023636 -0.003550 0.79190 14.31279 3.73976 0.018760 -0.025832 0.031035 6.22629 7.46637 0.40718 0.040244 -0.016355 -0.004527 5.30726 9.10380 1.56786 -0.010029 -0.004218 -0.062420 7.70899 6.93092 0.45462 -0.020766 0.012364 0.023662 5.97937 9.58423 0.26540 -0.047090 0.027643 -0.054149 0.56781 1.31444 0.18419 0.004146 0.006694 0.006223 0.01829 14.44737 0.39524 0.030708 -0.008715 -0.019390 2.15667 1.36278 0.34279 0.115122 0.056398 0.062898 1.24310 15.46778 0.19228 -0.018322 -0.039907 -0.011683 7.42320 1.87852 4.33661 -0.000103 -0.020169 0.018401 7.54960 14.28165 3.83123 0.000818 -0.007964 0.000912 7.05971 2.89644 3.19069 -0.007404 0.008397 0.002722 7.08502 13.12307 2.85021 -0.049396 -0.013512 -0.045255 6.02475 -0.01458 7.46935 -0.050281 0.005392 -0.001261 4.48605 -0.16773 7.31119 -0.018217 -0.011939 -0.022190 ----------------------------------------------------------------------------------- total drift: 0.036360 -0.094675 0.046156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4997670222 eV energy without entropy= -680.4997670221 energy(sigma->0) = -680.49976702 d Force = 0.8858996E-03[-0.488E-03, 0.226E-02] d Energy = 0.1120317E-02-0.234E-03 d Force = 0.2406402E+01[ 0.241E+01, 0.240E+01] d Ewald = 0.2406401E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2555176E-02 (-0.5715767E-01) number of electron 559.9999968 magnetization augmentation part 34.7840517 magnetization free energy = -0.671025417775E+03 energy without entropy= -0.671025417775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1211790E-02 (-0.1359969E-02) number of electron 559.9999968 magnetization augmentation part 34.7847487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.671026629565E+03 energy without entropy= -0.671026629565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4592029E-04 (-0.3138857E-04) number of electron 559.9999968 magnetization augmentation part 34.7847487 magnetization free energy = -0.671026583645E+03 energy without entropy= -0.671026583645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0769 2 -39.1250 3 -38.4968 4 -38.7509 5 -38.4371 6 -38.6271 7 -38.8062 8 -38.6598 9 -42.8511 10 -42.6881 11 -43.2259 12 -43.3258 13 -43.7701 14 -43.5028 15 -43.4312 16 -43.3378 17 -98.3535 18 -98.2398 19 -98.2635 20 -98.5257 21 -99.0114 22 -98.3905 23 -98.0576 24 -97.8604 25 -97.5538 26 -96.9820 27 -96.8347 28 -97.3071 29 -96.7376 30 -96.5285 31 -97.6481 32 -97.2139 33 -78.0920 34 -77.8818 35 -77.8785 36 -77.9757 37 -78.2223 38 -77.6720 39 -77.6771 40 -77.8489 41 -77.6012 42 -78.3253 43 -78.0746 44 -78.4668 45 -78.0372 46 -77.9885 47 -77.6593 48 -77.9348 49 -79.5231 50 -80.1447 51 -78.9414 52 -78.5126 53 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0.00000 295 2.9532 0.00000 296 2.9995 0.00000 297 3.0661 0.00000 298 3.1220 0.00000 299 3.1576 0.00000 300 3.2016 0.00000 301 3.2105 0.00000 302 3.2513 0.00000 303 3.2531 0.00000 304 3.3019 0.00000 305 3.3382 0.00000 306 3.3854 0.00000 307 3.4231 0.00000 308 3.4798 0.00000 309 3.5314 0.00000 310 3.5788 0.00000 311 3.5932 0.00000 312 3.6191 0.00000 313 3.6324 0.00000 314 3.6588 0.00000 315 3.6968 0.00000 316 3.7249 0.00000 317 3.7351 0.00000 318 3.7804 0.00000 319 3.8257 0.00000 320 3.8611 0.00000 321 3.8858 0.00000 322 3.9298 0.00000 323 3.9690 0.00000 324 4.0343 0.00000 325 4.0697 0.00000 326 4.0810 0.00000 327 4.1051 0.00000 328 4.1382 0.00000 329 4.1537 0.00000 330 4.2029 0.00000 331 4.2281 0.00000 332 4.2419 0.00000 333 4.2961 0.00000 334 4.3229 0.00000 335 4.3282 0.00000 336 4.3554 0.00000 337 4.3892 0.00000 338 4.4047 0.00000 339 4.4117 0.00000 340 4.4277 0.00000 341 4.4762 0.00000 342 4.4870 0.00000 343 4.5019 0.00000 344 4.5295 0.00000 345 4.5410 0.00000 346 4.5670 0.00000 347 4.5801 0.00000 348 4.6236 0.00000 349 4.6565 0.00000 350 4.6659 0.00000 351 4.6926 0.00000 352 4.7050 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8489 2.00000 2 -31.8105 2.00000 3 -31.5387 2.00000 4 -31.4733 2.00000 5 -31.3936 2.00000 6 -31.3403 2.00000 7 -31.2481 2.00000 8 -31.1759 2.00000 9 -27.4046 2.00000 10 -26.9062 2.00000 11 -26.7040 2.00000 12 -26.6888 2.00000 13 -26.6814 2.00000 14 -26.5972 2.00000 15 -26.3823 2.00000 16 -26.2708 2.00000 17 -24.7633 2.00000 18 -24.1760 2.00000 19 -24.0736 2.00000 20 -23.9220 2.00000 21 -23.8709 2.00000 22 -23.6873 2.00000 23 -23.6845 2.00000 24 -23.6375 2.00000 25 -23.5330 2.00000 26 -23.4834 2.00000 27 -23.4334 2.00000 28 -23.4205 2.00000 29 -23.3864 2.00000 30 -23.3225 2.00000 31 -23.2863 2.00000 32 -23.2624 2.00000 33 -23.1932 2.00000 34 -23.1733 2.00000 35 -23.1605 2.00000 36 -23.0998 2.00000 37 -23.0528 2.00000 38 -22.9205 2.00000 39 -22.8376 2.00000 40 -22.7942 2.00000 41 -22.7000 2.00000 42 -22.6847 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3.61602 0.023046 0.018695 -0.051934 0.07970 10.75669 3.41217 0.000625 -0.040433 0.002537 4.29592 2.94501 3.16234 0.022297 -0.028068 -0.092602 4.44092 13.23703 3.73819 0.000872 -0.028504 -0.010231 8.27988 1.45850 0.26791 -0.045095 0.000448 -0.003005 4.85423 -1.50194 9.97619 -0.012937 -0.021981 0.001103 0.82938 2.91807 4.25615 -0.008693 0.017743 0.013788 1.06741 13.40413 4.10776 -0.091289 0.020788 -0.093119 6.78742 6.63457 0.27863 -0.012557 0.047735 -0.018429 5.39334 8.87429 0.59849 -0.045418 -0.038343 0.050690 1.41876 0.90340 -0.10216 -0.083039 -0.080871 -0.071636 0.98545 14.46488 0.29405 0.019978 -0.001413 0.023950 7.51728 2.82962 4.07362 0.013307 0.008910 0.002061 7.76113 13.36246 3.54587 0.035579 0.042767 0.068848 5.17726 0.15439 7.93724 0.012006 0.024442 0.021407 -0.30744 7.65796 8.35622 0.046807 -0.030546 0.021539 0.46001 6.40464 8.99442 0.020381 -0.017274 -0.005449 3.57193 7.92620 -0.19971 -0.026464 -0.050209 0.045613 3.09624 6.42579 -0.30509 0.006825 0.029387 0.014198 6.65033 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7.75255 0.81452 -0.23249 0.013302 0.025465 -0.034911 5.08252 -0.80634 9.27224 0.011364 0.020329 -0.012500 3.86163 -1.49277 9.97228 -0.005302 0.000484 0.006590 1.44641 2.59775 4.96940 -0.004812 -0.013335 0.010496 1.71634 13.66604 4.81944 0.055133 0.030038 0.042435 0.64739 2.10575 3.71192 -0.003477 -0.028128 -0.005842 0.79164 14.31280 3.73990 0.017473 -0.021098 0.028227 6.22669 7.46551 0.40701 0.030027 -0.001418 -0.003736 5.30703 9.10329 1.56738 -0.011450 -0.003149 -0.063306 7.70942 6.93282 0.45632 -0.001469 0.015022 0.027782 5.97340 9.58447 0.26166 -0.051415 0.020706 -0.048224 0.56842 1.31435 0.18384 -0.019632 0.019838 0.015937 0.01837 14.44618 0.39284 0.034512 -0.008892 -0.019343 2.15726 1.36234 0.34228 0.102263 0.050465 0.056118 1.24294 15.46724 0.19154 -0.017677 -0.039130 -0.010953 7.42271 1.87808 4.33652 0.001562 -0.018792 0.020928 7.54899 14.28258 3.83161 0.003388 -0.018050 -0.001703 7.05964 2.89621 3.19101 -0.006460 0.010738 0.006301 7.08427 13.12388 2.85068 -0.051100 -0.014372 -0.047603 6.02310 -0.01352 7.46869 -0.044851 0.004274 -0.003503 4.48452 -0.16806 7.31121 -0.013990 -0.008993 -0.017755 ----------------------------------------------------------------------------------- total drift: 0.039555 -0.111910 0.070850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5035298018 eV energy without entropy= -680.5035298018 energy(sigma->0) = -680.50352980 d Force = 0.3564369E-02[ 0.332E-02, 0.381E-02] d Energy = 0.3762780E-02-0.198E-03 d Force = 0.2192027E+00[ 0.224E+00, 0.215E+00] d Ewald = 0.2192035E+00-0.746E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003763 1 .order -0.003564 -0.003808 -0.003321 (g-gl).g = 0.368E-01 g.g = 0.354E-01 gl.gl = 0.212E-01 g(Force) = 0.354E-01 g(Stress)= 0.000E+00 ortho =-0.174E-02 gamma = 1.73736 trial = 0.11751 opt step = 0.47003 (harmonic = 0.91813) maximal distance =0.02207699 next E = -680.514644 (d E = -0.01488) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3302332E-02 (-0.5097904E+00) number of electron 559.9999959 magnetization augmentation part 34.7807138 magnetization free energy = -0.671023327233E+03 energy without entropy= -0.671023327233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1045059E-01 (-0.1170258E-01) number of electron 559.9999959 magnetization augmentation part 34.7829221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.671033777826E+03 energy without entropy= -0.671033777826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4502831E-03 (-0.2648567E-03) number of electron 559.9999959 magnetization augmentation part 34.7821285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 1.0277 1.8047 free energy = -0.671033327543E+03 energy without entropy= -0.671033327543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2113248E-04 (-0.1844594E-03) number of electron 559.9999959 magnetization augmentation part 34.7815971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.1150 0.9552 0.9552 free energy = -0.671033306411E+03 energy without entropy= -0.671033306411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9912786E-05 (-0.3222119E-04) number of electron 559.9999959 magnetization augmentation part 34.7815971 magnetization free energy = -0.671033316324E+03 energy without entropy= -0.671033316324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0803 2 -39.1251 3 -38.4958 4 -38.7502 5 -38.4365 6 -38.6268 7 -38.7959 8 -38.6577 9 -42.8516 10 -42.6931 11 -43.2295 12 -43.3295 13 -43.7752 14 -43.5077 15 -43.4469 16 -43.3341 17 -98.3503 18 -98.2463 19 -98.2605 20 -98.5271 21 -99.0140 22 -98.3861 23 -98.0593 24 -97.8654 25 -97.5535 26 -96.9811 27 -96.8360 28 -97.3069 29 -96.7419 30 -96.5273 31 -97.6484 32 -97.2103 33 -78.0794 34 -77.8818 35 -77.8662 36 -77.9917 37 -78.2270 38 -77.6515 39 -77.6793 40 -77.8639 41 -77.6042 42 -78.3227 43 -78.0780 44 -78.4824 45 -78.0282 46 -77.9971 47 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-6.5899 2.00000 191 -6.5669 2.00000 192 -6.5481 2.00000 193 -6.4991 2.00000 194 -6.4949 2.00000 195 -6.4521 2.00000 196 -6.4364 2.00000 197 -6.4198 2.00000 198 -6.3925 2.00000 199 -6.3639 2.00000 200 -6.3473 2.00000 201 -6.3237 2.00000 202 -6.3076 2.00000 203 -6.2499 2.00000 204 -6.2120 2.00000 205 -6.2014 2.00000 206 -6.1777 2.00000 207 -6.1500 2.00000 208 -6.1421 2.00000 209 -6.0685 2.00000 210 -6.0454 2.00000 211 -6.0195 2.00000 212 -5.9820 2.00000 213 -5.9716 2.00000 214 -5.9630 2.00000 215 -5.9422 2.00000 216 -5.9073 2.00000 217 -5.8891 2.00000 218 -5.8678 2.00000 219 -5.8093 2.00000 220 -5.7331 2.00000 221 -5.7064 2.00000 222 -5.6988 2.00000 223 -5.6761 2.00000 224 -5.6704 2.00000 225 -5.6188 2.00000 226 -5.5960 2.00000 227 -5.5823 2.00000 228 -5.5683 2.00000 229 -5.5226 2.00000 230 -5.4838 2.00000 231 -5.4579 2.00000 232 -5.4517 2.00000 233 -5.4064 2.00000 234 -5.2981 2.00000 235 -5.2627 2.00000 236 -5.2348 2.00000 237 -5.1773 2.00000 238 -5.1589 2.00000 239 -5.1308 2.00000 240 -5.0767 2.00000 241 -5.0689 2.00000 242 -5.0129 2.00000 243 -4.9384 2.00000 244 -4.9216 2.00000 245 -4.9029 2.00000 246 -4.8597 2.00000 247 -4.8218 2.00000 248 -4.7564 2.00000 249 -4.7299 2.00000 250 -4.7085 2.00000 251 -4.6504 2.00000 252 -4.6145 2.00000 253 -4.6001 2.00000 254 -4.5829 2.00000 255 -4.5594 2.00000 256 -4.5539 2.00000 257 -4.5397 2.00000 258 -4.5098 2.00000 259 -4.4898 2.00000 260 -4.4590 2.00000 261 -4.4487 2.00000 262 -4.4271 2.00000 263 -4.4220 2.00000 264 -4.3883 2.00000 265 -4.3726 2.00000 266 -4.3414 2.00000 267 -4.3140 2.00000 268 -4.2855 2.00000 269 -4.2546 2.00000 270 -4.2391 2.00000 271 -4.1969 2.00000 272 -4.1692 2.00000 273 -4.1516 2.00000 274 -4.1277 2.00000 275 -4.0787 2.00000 276 -4.0337 2.00000 277 -4.0263 2.00000 278 -3.9416 2.00000 279 -3.9233 2.00000 280 -3.8356 2.00000 281 0.6335 0.00000 282 1.0271 0.00000 283 1.4820 0.00000 284 1.6111 0.00000 285 1.7282 0.00000 286 1.9142 0.00000 287 2.0323 0.00000 288 2.3333 0.00000 289 2.4415 0.00000 290 2.6282 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----------------------------------------------------------------------------------------------- 0.383E+02 0.185E+02 -.739E+01 -.405E-12 -.249E-12 -.825E-11 -.383E+02 -.185E+02 0.768E+01 0.243E-01 -.229E-01 -.220E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19791 8.33641 3.83282 0.013577 -0.006612 -0.008521 5.30712 7.88181 6.46731 -0.005371 -0.007333 0.013515 5.67303 13.12911 5.94838 0.005642 -0.004075 0.013070 5.71634 2.82716 6.54449 -0.011232 0.010109 0.000415 0.10646 -0.00356 6.17127 0.011656 -0.008819 -0.012573 3.81053 0.17471 3.56274 0.000371 0.002917 0.000156 2.86458 4.91315 4.20151 -0.000486 0.009012 -0.005145 2.77871 11.03754 4.54854 -0.005336 -0.018732 0.014015 9.00003 12.20812 4.71741 -0.015891 0.033240 0.024928 8.88092 4.01065 5.08084 -0.038234 -0.026286 -0.004027 1.95617 13.15565 1.40886 -0.064431 0.027134 -0.031149 1.69690 2.85621 8.56826 -0.000467 -0.014003 -0.016249 1.62439 7.61152 1.46952 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3.63764 0.025488 0.017535 0.006894 4.22832 11.86429 8.84598 0.011360 -0.067189 -0.025360 4.66643 4.66266 8.98099 0.072598 -0.058121 0.053439 8.90214 12.02003 8.33070 0.012362 0.065179 0.011070 9.38125 3.83303 8.62674 -0.025033 -0.065123 -0.045213 7.06140 13.62328 8.24145 0.009530 0.017141 -0.007708 7.40933 2.32932 8.70244 0.054154 -0.007515 -0.037239 9.33591 14.44209 8.45999 0.015469 0.042918 0.014418 0.13626 1.49880 8.45102 -0.095849 0.060286 -0.047448 5.22129 9.62087 8.83012 -0.060935 0.027747 -0.047334 3.56644 6.79259 8.47711 0.011870 0.075729 -0.002540 2.82408 9.91700 8.47679 0.000485 -0.002117 0.003275 2.32835 4.72915 8.31467 -0.060350 0.000837 -0.007050 8.58661 13.44858 6.37112 0.007329 0.052130 -0.001337 8.62358 2.63585 6.61572 0.025738 -0.006856 0.081275 4.40893 10.62239 6.75742 -0.012239 -0.015367 0.054968 4.10141 5.25104 6.68298 -0.011462 0.037677 0.042747 0.52448 7.35870 8.83664 -0.030980 0.040405 -0.041825 2.78468 7.34444 -0.19145 0.041647 -0.022991 -0.035411 7.36073 11.03169 5.24698 0.001223 0.013007 0.001898 7.38666 5.12900 5.89337 0.014993 -0.003690 0.026414 2.28048 15.22803 9.30013 0.020658 -0.007101 -0.035295 2.57652 1.72984 9.95655 0.072125 0.027997 0.012942 6.90017 11.31595 10.08425 0.031913 -0.011591 0.002355 7.21234 5.64366 8.43292 0.024432 -0.013555 -0.009109 0.51590 11.08767 6.12822 0.014446 -0.057765 -0.019935 0.73258 5.12985 6.08099 -0.022447 -0.021460 0.003419 3.24888 7.46894 2.66126 0.006500 -0.016752 0.012925 4.47706 4.45007 1.20368 0.039376 0.113424 -0.036049 3.48305 11.90010 1.92756 0.070183 0.016573 0.018411 8.54677 4.72262 1.43935 0.085823 -0.021502 -0.000253 8.53041 9.97143 1.40867 0.094608 0.009718 0.029150 1.32038 5.38427 1.82384 -0.117309 0.010600 -0.020801 0.55865 11.78536 1.26143 -0.011597 -0.035215 -0.015924 9.24967 7.05548 1.68591 0.034542 -0.094489 0.048542 1.31802 9.52161 1.75391 -0.046147 0.038964 0.020032 4.11309 2.00736 0.91291 -0.004551 -0.012381 0.015020 3.67942 14.23971 1.65293 0.024854 -0.042979 0.037828 6.26225 2.97454 1.69693 0.070439 0.041923 0.016091 5.76839 12.88195 1.72341 -0.076412 -0.019904 0.006642 9.24537 5.54574 3.61730 0.018217 0.045668 -0.071001 0.07797 10.75886 3.41177 0.028860 -0.092667 -0.019148 4.29244 2.94431 3.15964 0.043450 -0.032659 -0.131855 4.44070 13.23498 3.73978 -0.021841 -0.014578 0.016109 8.28023 1.46049 0.26604 -0.040003 -0.000045 -0.001468 4.85212 -1.50181 9.97596 -0.001527 -0.007826 -0.020012 0.82974 2.91709 4.25718 -0.009518 0.037920 0.031998 1.06702 13.40376 4.10530 -0.072377 0.014761 -0.075573 6.79184 6.63619 0.28131 -0.044042 -0.001859 -0.033824 5.38473 8.87128 0.59669 -0.030798 -0.027001 0.026333 1.41813 0.90274 -0.10244 0.035629 -0.100191 -0.081725 0.98634 14.46303 0.29162 0.008786 0.003049 0.018379 7.51588 2.82900 4.07569 0.007830 0.003015 -0.003840 7.75918 13.36450 3.54694 0.035770 0.079196 0.083972 5.17304 0.15461 7.93696 0.007881 0.027148 0.018302 -0.30646 7.65236 8.35618 0.042974 -0.039199 0.024269 0.46339 6.39778 8.99105 0.013410 -0.027100 -0.004426 3.58180 7.92307 -0.19317 0.014457 -0.023844 0.053045 3.09740 6.42466 -0.30507 0.007951 0.054914 0.019432 6.65151 10.65709 4.66262 -0.023431 -0.015416 -0.015586 6.74257 5.53484 5.27257 0.001867 -0.015869 -0.005647 7.53221 10.35249 5.95435 0.006680 -0.010051 0.005848 7.26978 5.42998 6.85839 0.015965 -0.003002 -0.001872 2.50841 15.04183 8.34336 -0.036341 0.033246 0.063336 2.43754 0.74163 9.75505 0.062076 -0.002607 -0.048585 1.34761 14.90617 9.34327 -0.017454 -0.005850 -0.007532 3.49029 1.85336 10.26511 -0.034385 -0.015583 -0.061082 7.75436 11.36939 9.57476 -0.011569 0.023833 -0.004175 7.92218 5.01977 8.71896 -0.018508 0.004821 0.009775 6.41805 10.50849 9.73886 -0.025363 -0.015787 -0.017738 6.36408 5.28521 8.79936 0.011544 -0.008615 0.006519 0.28110 10.13150 6.12088 0.008279 0.035855 0.012169 0.82725 6.09453 5.91415 0.016420 0.009221 0.016889 0.24000 11.38082 7.04420 -0.010040 0.026849 0.014963 1.19950 4.95121 6.93456 0.006207 0.039757 0.002734 3.69339 8.24624 3.09951 -0.019490 -0.002784 -0.002923 4.00300 6.84085 2.55273 -0.039893 -0.001548 0.007770 7.61774 1.94135 0.81061 0.024612 -0.013106 -0.011306 7.75309 0.82331 -0.24330 0.009962 0.030522 -0.029480 5.08276 -0.80637 9.27114 -0.011711 -0.001852 0.012100 3.85924 -1.49241 9.97112 0.006814 0.003726 0.003662 1.44550 2.59735 4.97193 -0.005242 -0.017456 0.004124 1.71627 13.66424 4.81772 0.047501 0.028828 0.032676 0.64771 2.10504 3.71318 -0.002476 -0.042397 -0.011862 0.79086 14.31283 3.74031 0.013033 -0.006650 0.019840 6.22787 7.46291 0.40651 -0.002307 0.043621 -0.000690 5.30633 9.10178 1.56595 -0.015956 0.002063 -0.058521 7.71073 6.93852 0.46142 0.059836 0.023323 0.042421 5.95550 9.58517 0.25046 -0.070616 -0.001340 -0.030752 0.57025 1.31410 0.18278 -0.094214 0.059346 0.046337 0.01860 14.44261 0.38565 0.044348 -0.011219 -0.020436 2.15904 1.36101 0.34078 0.063719 0.031112 0.036309 1.24247 15.46562 0.18931 -0.016626 -0.037165 -0.008728 7.42125 1.87676 4.33623 0.006097 -0.016364 0.029689 7.54718 14.28538 3.83274 0.011355 -0.050318 -0.007400 7.05945 2.89552 3.19200 -0.003300 0.016762 0.018818 7.08202 13.12630 2.85208 -0.052424 -0.017372 -0.050113 6.01816 -0.01035 7.46671 -0.028533 0.000242 -0.011268 4.47991 -0.16904 7.31126 -0.006243 -0.003399 -0.006641 ----------------------------------------------------------------------------------- total drift: 0.040575 -0.020399 0.060776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5103775846 eV energy without entropy= -680.5103775846 energy(sigma->0) = -680.51037758 d Force = 0.6751588E-02[ 0.354E-02, 0.996E-02] d Energy = 0.6847783E-02-0.962E-04 d Force = 0.7126912E+00[ 0.754E+00, 0.671E+00] d Ewald = 0.7127555E+00-0.643E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4742255E-01 (-0.2044034E+01) number of electron 559.9999946 magnetization augmentation part 34.7740595 magnetization free energy = -0.670985883859E+03 energy without entropy= -0.670985883859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4328574E-01 (-0.4782558E-01) number of electron 559.9999946 magnetization augmentation part 34.7796519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.671029169601E+03 energy without entropy= -0.671029169601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1995679E-02 (-0.1015574E-02) number of electron 559.9999946 magnetization augmentation part 34.7767960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 1.0239 1.8084 free energy = -0.671027173921E+03 energy without entropy= -0.671027173921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1779457E-03 (-0.7640199E-03) number of electron 559.9999946 magnetization augmentation part 34.7750742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.0777 0.9603 0.9603 free energy = -0.671026995976E+03 energy without entropy= -0.671026995976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4487832E-05 (-0.1358126E-03) number of electron 559.9999946 magnetization augmentation part 34.7757775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.4245 1.0520 1.0520 0.8462 free energy = -0.671026991488E+03 energy without entropy= -0.671026991488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8203734E-04 (-0.3547089E-04) number of electron 559.9999946 magnetization augmentation part 34.7757775 magnetization free energy = -0.671027073525E+03 energy without entropy= -0.671027073525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0862 2 -39.1253 3 -38.4936 4 -38.7489 5 -38.4355 6 -38.6273 7 -38.7770 8 -38.6529 9 -42.8513 10 -42.7027 11 -43.2362 12 -43.3383 13 -43.7834 14 -43.5167 15 -43.4771 16 -43.3261 17 -98.3436 18 -98.2565 19 -98.2528 20 -98.5313 21 -99.0169 22 -98.3783 23 -98.0630 24 -97.8722 25 -97.5531 26 -96.9787 27 -96.8374 28 -97.3077 29 -96.7504 30 -96.5248 31 -97.6493 32 -97.2025 33 -78.0508 34 -77.8893 35 -77.8376 36 -78.0265 37 -78.2407 38 -77.6115 39 -77.6855 40 -77.8960 41 -77.6119 42 -78.3157 43 -78.0806 44 -78.5104 45 -78.0090 46 -78.0061 47 -77.6363 48 -77.9134 49 -79.5103 50 -80.1217 51 -78.9491 52 -78.5174 53 -78.6871 54 -79.2220 55 -78.7516 56 -78.2164 57 -78.7115 58 -78.9908 59 -79.4884 60 -77.7913 61 -77.5664 62 -78.7165 63 -77.5606 64 -78.4667 65 -78.0567 66 -78.6945 67 -78.1579 68 -77.4866 69 -77.5679 70 -78.0429 71 -77.4478 72 -78.5990 73 -78.0484 74 -77.5419 75 -77.4359 76 -77.8415 77 -78.8677 78 -78.6482 79 -79.0021 80 -79.1468 81 -79.1376 82 -77.9050 83 -78.5276 84 -78.4249 85 -78.5942 86 -78.7282 87 -42.3839 88 -43.2677 89 -43.5052 90 -43.7753 91 -42.3968 92 -42.3327 93 -42.2776 94 -41.4243 95 -41.8598 96 -41.9467 97 -42.0257 98 -43.0864 99 -42.0281 100 -41.8318 101 -41.8419 102 -41.5966 103 -42.3708 104 -42.5965 105 -41.7973 106 -42.4339 107 -42.6370 108 -43.0214 109 -41.4491 110 -42.0128 111 -41.7555 112 -42.2502 113 -42.0999 114 -42.2908 115 -41.9153 116 -41.8911 117 -42.1647 118 -42.2060 119 -42.7735 120 -42.8915 121 -41.3741 122 -42.6075 123 -41.5606 124 -40.7912 125 -41.8533 126 -42.0922 127 -41.6717 128 -41.6382 129 -42.3987 130 -42.1908 E-fermi : -3.5968 XC(G=0): -4.1795 alpha+bet : -3.3226 Fermi energy: -3.5968450820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8490 2.00000 2 -31.8193 2.00000 3 -31.5103 2.00000 4 -31.4714 2.00000 5 -31.3869 2.00000 6 -31.3409 2.00000 7 -31.2450 2.00000 8 -31.1747 2.00000 9 -27.3909 2.00000 10 -26.9204 2.00000 11 -26.6961 2.00000 12 -26.6897 2.00000 13 -26.6707 2.00000 14 -26.5679 2.00000 15 -26.3817 2.00000 16 -26.2599 2.00000 17 -24.7408 2.00000 18 -24.1043 2.00000 19 -24.0609 2.00000 20 -23.9717 2.00000 21 -23.8528 2.00000 22 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-.388E-03 0.266E+02 0.346E+01 0.131E+03 -.316E+02 -.534E+01 -.137E+03 0.501E+01 0.188E+01 0.527E+01 -.121E-02 0.630E-03 -.441E-03 -.622E+02 0.780E+01 -.449E+02 0.694E+02 -.902E+01 0.411E+02 -.713E+01 0.122E+01 0.381E+01 0.589E-03 0.678E-03 -.248E-02 0.510E+02 0.168E+02 -.228E+02 -.567E+02 -.193E+02 0.179E+02 0.566E+01 0.248E+01 0.488E+01 -.355E-03 0.103E-02 -.114E-02 ----------------------------------------------------------------------------------------------- 0.381E+02 0.191E+02 -.545E+01 0.171E-12 0.166E-11 0.552E-11 -.380E+02 -.192E+02 0.577E+01 -.992E-02 0.227E-02 -.324E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19953 8.33678 3.83722 0.010664 -0.012682 -0.013642 5.30688 7.88071 6.46193 -0.008957 -0.007906 0.017019 5.66964 13.13578 5.95087 0.010788 -0.016032 0.010265 5.71985 2.82819 6.54534 -0.012895 0.015275 0.004917 0.10720 0.00127 6.17418 0.004747 -0.019499 -0.025397 3.80971 0.17713 3.56318 0.003716 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-0.007125 0.000839 0.000596 8.23984 8.65119 6.91604 0.009329 0.000980 0.004998 2.90102 14.51024 6.35058 -0.003729 0.005592 0.004720 2.68291 2.07173 6.48616 -0.003225 0.016810 -0.032143 6.66703 0.01002 5.05001 0.004037 0.002793 0.004378 0.65849 0.09768 3.11388 -0.011618 -0.037571 0.002966 5.90085 6.10456 3.47291 0.008249 -0.008182 -0.034878 5.27128 9.49932 3.63369 0.041855 0.028580 0.009125 4.22441 11.86339 8.84783 0.057218 -0.162224 -0.077132 4.67255 4.66183 8.98474 0.012825 -0.041440 0.025983 8.90265 12.02403 8.33084 -0.021088 0.129163 0.020938 9.38372 3.83472 8.63085 0.020130 -0.077659 -0.052282 7.05868 13.62514 8.24152 0.017531 0.021356 -0.016105 7.40671 2.33078 8.70526 0.355311 0.049000 -0.151990 9.33053 14.44754 8.46060 0.046946 0.085219 0.051113 0.13688 1.49745 8.45478 -0.043104 0.080715 -0.006079 5.21952 9.61629 8.82998 -0.055443 0.053851 -0.078299 3.56696 6.79009 8.47959 0.028902 0.116978 0.009896 2.82581 9.91702 8.47392 -0.124615 -0.090184 0.014667 2.33402 4.73098 8.31948 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6.41514 10.50504 9.73788 0.012881 0.022104 -0.014785 6.36319 5.28624 8.79782 0.036623 -0.004726 0.006213 0.27315 10.13344 6.12627 0.018446 0.066816 0.017966 0.82299 6.09533 5.91649 0.021149 -0.050599 0.030016 0.24238 11.38528 7.04694 -0.021688 0.036195 0.025873 1.19956 4.94895 6.93385 0.013005 0.049512 0.013541 3.69110 8.24539 3.10769 -0.012779 -0.037593 -0.018917 4.00829 6.83919 2.55961 -0.074551 0.038609 0.021210 7.61863 1.94144 0.81106 0.027768 -0.032916 -0.029442 7.75416 0.84091 -0.26491 0.013185 0.054835 -0.006559 5.08324 -0.80644 9.26894 -0.057280 -0.042497 0.060578 3.85447 -1.49168 9.96881 0.027790 0.012799 -0.002601 1.44367 2.59656 4.97701 -0.006477 -0.023605 -0.009369 1.71612 13.66065 4.81428 0.031840 0.028091 0.013215 0.64836 2.10362 3.71568 -0.001127 -0.069488 -0.023979 0.78929 14.31289 3.74114 0.005152 0.020916 0.005163 6.23024 7.45771 0.40552 -0.069516 0.136965 0.005453 5.30493 9.09877 1.56307 -0.022708 0.012641 -0.062573 7.71333 6.94990 0.47161 0.178629 0.041322 0.071924 5.91970 9.58659 0.22805 -0.124384 -0.070777 0.020458 0.57389 1.31359 0.18068 -0.246180 0.142479 0.108799 0.01907 14.43546 0.37127 0.069939 -0.012819 -0.021152 2.16259 1.35835 0.33776 -0.013888 -0.005441 -0.002227 1.24154 15.46238 0.18486 -0.014863 -0.034867 -0.003918 7.41831 1.87413 4.33566 0.016052 -0.009192 0.047091 7.54356 14.29099 3.83500 0.027007 -0.108992 -0.018303 7.05905 2.89414 3.19397 0.003476 0.030740 0.044055 7.07752 13.13115 2.85487 -0.057384 -0.023050 -0.058399 6.00827 -0.00400 7.46276 0.002234 -0.004063 -0.024150 4.47069 -0.17101 7.31137 0.012561 0.009981 0.017720 ----------------------------------------------------------------------------------- total drift: 0.026231 -0.084287 0.003382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5044431670 eV energy without entropy= -680.5044431669 energy(sigma->0) = -680.50444317 d Force =-0.6161396E-02[-0.194E-01, 0.708E-02] d Energy =-0.5934418E-02-0.227E-03 d Force = 0.1670266E+01[ 0.183E+01, 0.151E+01] d Ewald = 0.1670911E+01-0.646E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1462066E-01 (-0.1095691E+01) number of electron 559.9999956 magnetization augmentation part 34.7830795 magnetization free energy = -0.671012370824E+03 energy without entropy= -0.671012370824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2311077E-01 (-0.2555801E-01) number of electron 559.9999956 magnetization augmentation part 34.7819959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.671035481590E+03 energy without entropy= -0.671035481590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1123595E-02 (-0.5406903E-03) number of electron 559.9999956 magnetization augmentation part 34.7807714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 1.0302 1.7516 free energy = -0.671034357995E+03 energy without entropy= -0.671034357995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7929233E-04 (-0.3923440E-03) number of electron 559.9999956 magnetization augmentation part 34.7805298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.0551 0.9767 0.9767 free energy = -0.671034278703E+03 energy without entropy= -0.671034278703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2278990E-05 (-0.6678976E-04) number of electron 559.9999956 magnetization augmentation part 34.7805298 magnetization free energy = -0.671034280982E+03 energy without entropy= -0.671034280982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0822 2 -39.1244 3 -38.4949 4 -38.7507 5 -38.4363 6 -38.6279 7 -38.7880 8 -38.6551 9 -42.8507 10 -42.6976 11 -43.2320 12 -43.3318 13 -43.7767 14 -43.5089 15 -43.4606 16 -43.3281 17 -98.3464 18 -98.2487 19 -98.2552 20 -98.5286 21 -99.0156 22 -98.3838 23 -98.0623 24 -97.8668 25 -97.5522 26 -96.9792 27 -96.8351 28 -97.3075 29 -96.7448 30 -96.5267 31 -97.6498 32 -97.2085 33 -78.0686 34 -77.8836 35 -77.8568 36 -78.0013 37 -78.2284 38 -77.6421 39 -77.6785 40 -77.8725 41 -77.6031 42 -78.3202 43 -78.0754 44 -78.4891 45 -78.0214 46 -77.9996 47 -77.6448 48 -77.9246 49 -79.5145 50 -80.1329 51 -78.9443 52 -78.5157 53 -78.7012 54 -79.2125 55 -78.7597 56 -78.2228 57 -78.7209 58 -78.9781 59 -79.5172 60 -77.7838 61 -77.5648 62 -78.7011 63 -77.5602 64 -78.4845 65 -78.0804 66 -78.6918 67 -78.1490 68 -77.4888 69 -77.5559 70 -78.0290 71 -77.4513 72 -78.5978 73 -78.0460 74 -77.5589 75 -77.4290 76 -77.8453 77 -78.8791 78 -78.6522 79 -78.9945 80 -79.1265 81 -79.1305 82 -77.9030 83 -78.5239 84 -78.4257 85 -78.6034 86 -78.7256 87 -42.3822 88 -43.2717 89 -43.5191 90 -43.7879 91 -42.3885 92 -42.3374 93 -42.2722 94 -41.4180 95 -41.8816 96 -41.8966 97 -42.0421 98 -43.1508 99 -42.0287 100 -41.8231 101 -41.8570 102 -41.6084 103 -42.3850 104 -42.6009 105 -41.8077 106 -42.4068 107 -42.6587 108 -43.0541 109 -41.4526 110 -42.0213 111 -41.7750 112 -42.2663 113 -42.1030 114 -42.2905 115 -41.9138 116 -41.8782 117 -42.1158 118 -42.2080 119 -42.7514 120 -42.8938 121 -41.3365 122 -42.6096 123 -41.5752 124 -40.7857 125 -41.8547 126 -42.1113 127 -41.6792 128 -41.6445 129 -42.3913 130 -42.2001 E-fermi : -3.5983 XC(G=0): -4.1793 alpha+bet : -3.3226 Fermi energy: -3.5983481552 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8482 2.00000 2 -31.8156 2.00000 3 -31.5208 2.00000 4 -31.4732 2.00000 5 -31.3890 2.00000 6 -31.3412 2.00000 7 -31.2462 2.00000 8 -31.1753 2.00000 9 -27.3988 2.00000 10 -26.9131 2.00000 11 -26.6948 2.00000 12 -26.6914 2.00000 13 -26.6762 2.00000 14 -26.5792 2.00000 15 -26.3840 2.00000 16 -26.2662 2.00000 17 -24.7523 2.00000 18 -24.1366 2.00000 19 -24.0652 2.00000 20 -23.9547 2.00000 21 -23.8590 2.00000 22 -23.6940 2.00000 23 -23.6716 2.00000 24 -23.6371 2.00000 25 -23.5399 2.00000 26 -23.5076 2.00000 27 -23.4448 2.00000 28 -23.4013 2.00000 29 -23.3741 2.00000 30 -23.3256 2.00000 31 -23.2898 2.00000 32 -23.2505 2.00000 33 -23.1979 2.00000 34 -23.1677 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-.227E+02 -.568E+02 -.191E+02 0.178E+02 0.567E+01 0.247E+01 0.490E+01 -.112E-02 -.120E-02 -.315E-03 ----------------------------------------------------------------------------------------------- 0.382E+02 0.186E+02 -.706E+01 0.995E-13 0.109E-11 0.321E-11 -.382E+02 -.187E+02 0.693E+01 -.271E-01 0.253E-01 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19835 8.33651 3.83400 0.013623 -0.007505 -0.009209 5.30705 7.88151 6.46587 -0.006962 -0.008261 0.015561 5.67212 13.13089 5.94904 0.006512 -0.007733 0.014715 5.71728 2.82743 6.54472 -0.011560 0.010709 0.003222 0.10666 -0.00226 6.17205 0.009896 -0.011881 -0.013490 3.81031 0.17536 3.56286 0.001604 0.003578 0.001506 2.86450 4.91096 4.20253 0.000952 0.012389 -0.006417 2.77805 11.03584 4.54751 -0.004869 -0.020441 0.018905 9.00020 12.20817 4.71711 -0.021871 0.039965 0.032778 8.88097 4.01094 5.08109 -0.040759 -0.031860 -0.003375 1.95574 13.15607 1.40983 -0.079573 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-0.006547 7.42046 1.87606 4.33608 0.008567 -0.015117 0.035115 7.54622 14.28688 3.83334 0.015259 -0.065551 -0.009626 7.05934 2.89515 3.19252 -0.001635 0.020421 0.026321 7.08082 13.12760 2.85282 -0.054350 -0.018868 -0.052228 6.01551 -0.00865 7.46565 -0.020310 -0.001133 -0.014354 4.47744 -0.16957 7.31129 0.000091 0.000451 0.002581 ----------------------------------------------------------------------------------- total drift: 0.031955 -0.030835 -0.025096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5114138594 eV energy without entropy= -680.5114138594 energy(sigma->0) = -680.51141386 d Force = 0.7186044E-02[ 0.156E-03, 0.142E-01] d Energy = 0.6970692E-02 0.215E-03 d Force =-0.1255744E+01[-0.117E+01,-0.134E+01] d Ewald =-0.1256006E+01 0.262E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3033212E-02 (-0.1919917E+00) number of electron 559.9999955 magnetization augmentation part 34.7820029 magnetization free energy = -0.671037311915E+03 energy without entropy= -0.671037311915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3953349E-02 (-0.4483740E-02) number of electron 559.9999955 magnetization augmentation part 34.7811681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.671041265264E+03 energy without entropy= -0.671041265264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2600427E-03 (-0.1052920E-03) number of electron 559.9999955 magnetization augmentation part 34.7819883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 1.0242 1.8964 free energy = -0.671041005221E+03 energy without entropy= -0.671041005221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4146431E-04 (-0.8095257E-04) number of electron 559.9999955 magnetization augmentation part 34.7819883 magnetization free energy = -0.671040963757E+03 energy without entropy= -0.671040963757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0824 2 -39.1260 3 -38.4965 4 -38.7545 5 -38.4335 6 -38.6314 7 -38.7917 8 -38.6554 9 -42.8534 10 -42.6964 11 -43.2375 12 -43.3312 13 -43.7821 14 -43.5050 15 -43.4510 16 -43.3347 17 -98.3466 18 -98.2454 19 -98.2522 20 -98.5340 21 -99.0076 22 -98.3781 23 -98.0642 24 -97.8671 25 -97.5514 26 -96.9777 27 -96.8374 28 -97.3085 29 -96.7468 30 -96.5277 31 -97.6475 32 -97.2066 33 -78.0781 34 -77.8804 35 -77.8720 36 -78.0045 37 -78.2334 38 -77.6437 39 -77.6608 40 -77.8708 41 -77.6036 42 -78.3152 43 -78.0613 44 -78.4901 45 -78.0211 46 -77.9928 47 -77.6446 48 -77.9456 49 -79.5159 50 -80.1333 51 -78.9475 52 -78.5170 53 -78.7021 54 -79.2169 55 -78.7632 56 -78.2219 57 -78.7220 58 -78.9789 59 -79.5117 60 -77.7710 61 -77.5638 62 -78.6872 63 -77.5586 64 -78.4801 65 -78.0821 66 -78.6950 67 -78.1422 68 -77.4943 69 -77.5621 70 -78.0164 71 -77.4587 72 -78.5934 73 -78.0473 74 -77.5853 75 -77.4213 76 -77.8440 77 -78.8833 78 -78.6506 79 -78.9962 80 -79.1262 81 -79.1290 82 -77.8986 83 -78.5266 84 -78.4232 85 -78.6039 86 -78.7262 87 -42.3961 88 -43.2586 89 -43.5089 90 -43.7968 91 -42.3872 92 -42.3368 93 -42.2732 94 -41.4216 95 -41.8960 96 -41.9029 97 -42.0359 98 -43.1636 99 -42.0361 100 -41.8327 101 -41.8520 102 -41.6068 103 -42.3938 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101671.22700100742.18629************ 700.03787 -55.97368 595.70119 Hartree110713.31989109970.55365-99983.31608 411.33933 -49.40195 321.25080 E(xc) -2505.68106 -2506.22569 -2507.32407 0.84408 0.65586 1.81435 Local ************************206268.08923 -1066.03295 131.42595 -850.88794 n-local -668.69778 -677.30924 -681.50631 5.90801 -1.86872 1.42700 augment 154.06711 156.10591 165.82309 -2.76113 -1.21005 -3.83532 Kinetic 10164.46878 10208.24029 10322.60585 -52.26255 -23.37590 -65.67562 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97547 -10.83788 -8.24588 0.30086 0.19968 0.56877 ------------------------------------------------------------------------------------- Total -5.78711 -4.46360 -3.75086 -2.62648 0.45118 0.36323 in kB -2.61495 -2.01691 -1.69486 -1.18680 0.20387 0.16413 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.585E+02 -.721E+01 0.255E+03 -.588E+02 0.741E+01 -.256E+03 0.209E+00 -.220E+00 0.742E+00 -.443E-03 0.324E-02 0.731E-02 -.690E+02 -.903E+01 -.387E+03 0.690E+02 0.102E+02 0.388E+03 0.866E-01 -.106E+01 -.915E+00 0.786E-03 -.240E-02 0.149E-03 0.661E+02 -.711E+02 -.247E+03 -.663E+02 0.713E+02 0.246E+03 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0.497E+01 0.188E+01 0.523E+01 -.872E-04 0.669E-03 0.106E-02 -.622E+02 0.794E+01 -.451E+02 0.693E+02 -.918E+01 0.413E+02 -.712E+01 0.124E+01 0.380E+01 -.696E-03 -.211E-03 0.293E-03 0.511E+02 0.167E+02 -.227E+02 -.567E+02 -.192E+02 0.178E+02 0.567E+01 0.247E+01 0.489E+01 0.850E-03 0.277E-03 0.521E-03 ----------------------------------------------------------------------------------------------- 0.382E+02 0.182E+02 -.669E+01 0.398E-12 0.533E-13 -.615E-12 -.383E+02 -.183E+02 0.656E+01 0.358E-01 0.108E-01 0.149E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19895 8.33655 3.83520 0.014071 -0.010796 -0.011527 5.30691 7.88111 6.46445 -0.005575 -0.003010 0.017214 5.67120 13.13277 5.94992 0.007835 -0.010456 0.006767 5.71820 2.82784 6.54500 -0.008689 0.010782 0.004147 0.10697 -0.00097 6.17277 0.005112 -0.013764 -0.012481 3.81009 0.17610 3.56301 0.002225 -0.000343 0.004414 2.86442 4.90868 4.20358 -0.000923 0.016118 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-0.010357 0.57098 1.31460 0.18223 -0.065059 0.042133 0.037188 0.01938 14.43848 0.37738 0.032849 -0.012823 -0.018926 2.16146 1.35972 0.33935 0.004168 -0.006363 0.000995 1.24178 15.46342 0.18675 -0.008675 -0.021604 -0.006348 7.41968 1.87513 4.33626 0.012956 0.002174 0.033906 7.54530 14.28788 3.83391 0.006919 -0.018556 0.006656 7.05921 2.89494 3.19336 -0.005660 0.024495 0.015094 7.07896 13.12883 2.85313 -0.009158 -0.003246 -0.006228 6.01242 -0.00680 7.46435 -0.011114 -0.002010 -0.016361 4.47474 -0.17014 7.31135 0.004900 0.005129 0.009334 ----------------------------------------------------------------------------------- total drift: -0.005977 -0.037076 0.013070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5180954642 eV energy without entropy= -680.5180954642 energy(sigma->0) = -680.51809546 d Force = 0.6192414E-02[ 0.416E-02, 0.822E-02] d Energy = 0.6681605E-02-0.489E-03 d Force =-0.3984592E+01[-0.397E+01,-0.400E+01] d Ewald =-0.3984599E+01 0.716E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006682 1 .order -0.006192 -0.008221 -0.004164 (g-gl).g = 0.359E-01 g.g = 0.406E-01 gl.gl = 0.354E-01 g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho =-0.301E-03 gamma = 1.01307 trial = 0.20415 opt step = 0.30487 (harmonic = 0.41368) maximal distance =0.01274869 next E = -680.519181 (d E = -0.00777) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9909343E-03 (-0.4695512E-01) number of electron 559.9999954 magnetization augmentation part 34.7831345 magnetization free energy = -0.671041996156E+03 energy without entropy= -0.671041996156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9998011E-03 (-0.1152666E-02) number of electron 559.9999954 magnetization augmentation part 34.7824505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.671042995957E+03 energy without entropy= -0.671042995957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6176355E-04 (-0.2756020E-04) number of electron 559.9999954 magnetization augmentation part 34.7824505 magnetization free energy = -0.671042934193E+03 energy without entropy= -0.671042934193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0823 2 -39.1268 3 -38.4974 4 -38.7567 5 -38.4322 6 -38.6336 7 -38.7931 8 -38.6553 9 -42.8545 10 -42.6960 11 -43.2403 12 -43.3309 13 -43.7835 14 -43.5030 15 -43.4472 16 -43.3375 17 -98.3472 18 -98.2470 19 -98.2523 20 -98.5343 21 -99.0061 22 -98.3788 23 -98.0648 24 -97.8683 25 -97.5511 26 -96.9770 27 -96.8379 28 -97.3094 29 -96.7482 30 -96.5280 31 -97.6467 32 -97.2054 33 -78.0799 34 -77.8893 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-.227E+02 -.567E+02 -.192E+02 0.178E+02 0.566E+01 0.248E+01 0.488E+01 0.711E-03 -.112E-02 -.146E-02 ----------------------------------------------------------------------------------------------- 0.383E+02 0.180E+02 -.622E+01 0.355E-12 -.750E-12 -.310E-11 -.382E+02 -.181E+02 0.644E+01 -.100E+00 0.439E-02 -.159E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19926 8.33656 3.83579 0.012391 -0.012014 -0.014245 5.30685 7.88091 6.46374 -0.005861 -0.001097 0.016754 5.67074 13.13370 5.95035 0.007981 -0.012540 0.003738 5.71865 2.82804 6.54514 -0.007194 0.010381 0.003642 0.10712 -0.00032 6.17313 0.003570 -0.014599 -0.015193 3.80998 0.17647 3.56308 0.001970 -0.001174 0.005042 2.86438 4.90756 4.20409 -0.001653 0.020188 -0.011762 2.77691 11.03274 4.54611 -0.002403 -0.015995 0.021378 9.00016 12.20882 4.71709 -0.023463 0.038823 0.033807 8.88045 4.01095 5.08145 -0.040215 -0.040055 0.001080 1.95385 13.15693 1.41098 -0.078924 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-0.005161 -0.013641 -0.006666 7.41930 1.87468 4.33635 0.014670 0.011047 0.033313 7.54486 14.28837 3.83419 0.002346 0.004415 0.014178 7.05915 2.89484 3.19377 -0.008172 0.026740 0.009321 7.07805 13.12944 2.85328 0.009924 0.004593 0.013858 6.01089 -0.00589 7.46371 -0.007310 -0.002042 -0.017711 4.47340 -0.17042 7.31138 0.007690 0.008307 0.013567 ----------------------------------------------------------------------------------- total drift: 0.026567 -0.080201 0.067295 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5200679167 eV energy without entropy= -680.5200679167 energy(sigma->0) = -680.52006792 d Force = 0.1766830E-02[ 0.148E-02, 0.205E-02] d Energy = 0.1972452E-02-0.206E-03 d Force =-0.1955278E+01[-0.195E+01,-0.196E+01] d Ewald =-0.1955279E+01 0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2100120E-02 (-0.1849252E+00) number of electron 559.9999950 magnetization augmentation part 34.7846662 magnetization free energy = -0.671040895837E+03 energy without entropy= -0.671040895837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3737872E-02 (-0.4284432E-02) number of electron 559.9999950 magnetization augmentation part 34.7837150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0213 1.0213 free energy = -0.671044633709E+03 energy without entropy= -0.671044633709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2144985E-03 (-0.1033969E-03) number of electron 559.9999950 magnetization augmentation part 34.7844791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 1.0191 1.9403 free energy = -0.671044419211E+03 energy without entropy= -0.671044419211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1163493E-04 (-0.7371528E-04) number of electron 559.9999950 magnetization augmentation part 34.7844791 magnetization free energy = -0.671044407576E+03 energy without entropy= -0.671044407576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0823 2 -39.1286 3 -38.5000 4 -38.7626 5 -38.4283 6 -38.6398 7 -38.7967 8 -38.6553 9 -42.8582 10 -42.6951 11 -43.2483 12 -43.3293 13 -43.7882 14 -43.4975 15 -43.4372 16 -43.3455 17 -98.3470 18 -98.2424 19 -98.2479 20 -98.5409 21 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0.57062 1.31556 0.18225 0.033342 -0.014453 -0.000883 0.02034 14.43519 0.37083 0.005762 -0.014222 -0.017154 2.16363 1.35887 0.33842 -0.054525 -0.047002 -0.036661 1.24114 15.46145 0.18473 0.001710 0.002853 -0.006046 7.41853 1.87377 4.33652 0.018259 0.028059 0.033413 7.54396 14.28936 3.83476 -0.007189 0.052360 0.031735 7.05902 2.89464 3.19460 -0.013006 0.030848 -0.001670 7.07622 13.13066 2.85358 0.052852 0.019936 0.059708 6.00783 -0.00406 7.46243 -0.000678 -0.002715 -0.018858 4.47074 -0.17099 7.31143 0.011725 0.013273 0.021918 ----------------------------------------------------------------------------------- total drift: 0.079566 -0.063181 -0.018163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5215508419 eV energy without entropy= -680.5215508419 energy(sigma->0) = -680.52155084 d Force = 0.1076045E-02[-0.807E-03, 0.296E-02] d Energy = 0.1482925E-02-0.407E-03 d Force =-0.3889702E+01[-0.388E+01,-0.390E+01] d Ewald =-0.3889707E+01 0.558E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2259953E-02 (-0.2006945E+00) number of electron 559.9999949 magnetization augmentation part 34.7868866 magnetization free energy = -0.671046679163E+03 energy without entropy= -0.671046679163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4336596E-02 (-0.4855608E-02) number of electron 559.9999949 magnetization augmentation part 34.7861737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 0.9686 free energy = -0.671051015760E+03 energy without entropy= -0.671051015760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2230161E-03 (-0.1108667E-03) number of electron 559.9999949 magnetization augmentation part 34.7866981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 1.0178 1.8501 free energy = -0.671050792744E+03 energy without entropy= -0.671050792744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1832480E-04 (-0.9663085E-04) number of electron 559.9999949 magnetization augmentation part 34.7866981 magnetization free energy = -0.671050811069E+03 energy without entropy= -0.671050811069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0790 2 -39.1283 3 -38.4999 4 -38.7677 5 -38.4296 6 -38.6403 7 -38.7954 8 -38.6555 9 -42.8648 10 -42.6964 11 -43.2510 12 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7.71721 6.95387 0.47691 -0.024018 -0.044202 0.034800 5.90473 9.58575 0.22082 -0.076909 -0.015248 -0.011468 0.57079 1.31604 0.18225 0.082591 -0.040952 -0.018948 0.02108 14.43273 0.36607 -0.006674 -0.015730 -0.017099 2.16444 1.35768 0.33731 -0.035307 -0.036092 -0.025439 1.24071 15.46012 0.18324 0.009369 0.010021 -0.004451 7.41796 1.87318 4.33713 0.017606 0.020922 0.035015 7.54293 14.29105 3.83574 -0.000311 0.021157 0.022573 7.05872 2.89483 3.19544 -0.009628 0.028163 0.008600 7.07498 13.13219 2.85466 0.036190 0.012592 0.041269 6.00464 -0.00220 7.46085 -0.012462 -0.000939 -0.008947 4.46811 -0.17141 7.31177 -0.003992 0.009328 0.011676 ----------------------------------------------------------------------------------- total drift: 0.062832 -0.073945 -0.044544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5280300314 eV energy without entropy= -680.5280300314 energy(sigma->0) = -680.52803003 d Force = 0.5659043E-02[ 0.422E-02, 0.710E-02] d Energy = 0.6479189E-02-0.820E-03 d Force =-0.2644285E+01[-0.263E+01,-0.266E+01] d Ewald =-0.2644297E+01 0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006479 1 .order -0.005659 -0.007096 -0.004222 (g-gl).g = 0.321E-01 g.g = 0.300E-01 gl.gl = 0.406E-01 g(Force) = 0.300E-01 g(Stress)= 0.000E+00 ortho =-0.401E-02 gamma = 0.79236 trial = 0.26458 opt step = 0.37747 (harmonic = 0.65323) maximal distance =0.01229058 next E = -680.528994 (d E = -0.00744) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1090807E-02 (-0.3676266E-01) number of electron 559.9999948 magnetization augmentation part 34.7879436 magnetization free energy = -0.671051883551E+03 energy without entropy= -0.671051883551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8257951E-03 (-0.9300531E-03) number of electron 559.9999948 magnetization augmentation part 34.7875184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.671052709346E+03 energy without entropy= -0.671052709346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3836845E-04 (-0.2292601E-04) number of electron 559.9999948 magnetization augmentation part 34.7875184 magnetization free energy = -0.671052670977E+03 energy without entropy= -0.671052670977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0775 2 -39.1280 3 -38.4997 4 -38.7700 5 -38.4306 6 -38.6403 7 -38.7944 8 -38.6554 9 -42.8671 10 -42.6969 11 -43.2518 12 -43.3232 13 -43.7887 14 -43.4995 15 -43.4374 16 -43.3460 17 -98.3463 18 -98.2451 19 -98.2449 20 -98.5438 21 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-0.005785 -0.017567 0.57087 1.31624 0.18224 0.102883 -0.051989 -0.026636 0.02140 14.43168 0.36404 -0.010813 -0.016375 -0.017105 2.16478 1.35717 0.33684 -0.027597 -0.031761 -0.020838 1.24052 15.45956 0.18261 0.012775 0.012380 -0.003890 7.41772 1.87293 4.33739 0.017238 0.018488 0.035486 7.54249 14.29177 3.83617 0.001987 0.008168 0.018455 7.05859 2.89491 3.19580 -0.008371 0.026861 0.013148 7.07446 13.13284 2.85512 0.028091 0.009470 0.032434 6.00328 -0.00140 7.46018 -0.017462 -0.000250 -0.005059 4.46699 -0.17158 7.31192 -0.009722 0.008077 0.007929 ----------------------------------------------------------------------------------- total drift: 0.068886 -0.074082 -0.027990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5299267844 eV energy without entropy= -680.5299267844 energy(sigma->0) = -680.52992678 d Force = 0.1686635E-02[ 0.157E-02, 0.180E-02] d Energy = 0.1896753E-02-0.210E-03 d Force =-0.1118325E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1118325E+01-0.519E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8381763E-03 (-0.1445734E+00) number of electron 559.9999948 magnetization augmentation part 34.7896833 magnetization free energy = -0.671051871169E+03 energy without entropy= -0.671051871169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2961058E-02 (-0.3373431E-02) number of electron 559.9999948 magnetization augmentation part 34.7891722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.671054832228E+03 energy without entropy= -0.671054832228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1335355E-03 (-0.8258876E-04) number of electron 559.9999948 magnetization augmentation part 34.7896565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 1.0308 1.8575 free energy = -0.671054698692E+03 energy without entropy= -0.671054698692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1272681E-04 (-0.6409563E-04) number of electron 559.9999948 magnetization augmentation part 34.7896565 magnetization free energy = -0.671054711419E+03 energy without entropy= -0.671054711419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0738 2 -39.1272 3 -38.4988 4 -38.7751 5 -38.4332 6 -38.6392 7 -38.7919 8 -38.6557 9 -42.8741 10 -42.6988 11 -43.2531 12 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6.95811 0.48211 -0.043387 -0.060308 0.031461 5.88807 9.58525 0.21202 -0.045608 0.022227 -0.032933 0.57101 1.31665 0.18224 0.145710 -0.074655 -0.042284 0.02203 14.42959 0.35998 -0.020784 -0.018146 -0.017571 2.16547 1.35615 0.33589 -0.010290 -0.022462 -0.011446 1.24016 15.45842 0.18134 0.019895 0.018083 -0.002656 7.41724 1.87243 4.33791 0.016905 0.011743 0.036705 7.54161 14.29322 3.83701 0.008205 -0.018474 0.010678 7.05833 2.89506 3.19651 -0.005033 0.024432 0.022029 7.07341 13.13414 2.85603 0.014689 0.002887 0.016624 6.00055 0.00019 7.45884 -0.027930 0.001163 0.003435 4.46475 -0.17194 7.31221 -0.023496 0.004121 -0.001796 ----------------------------------------------------------------------------------- total drift: -0.017797 -0.062451 -0.009351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5320493293 eV energy without entropy= -680.5320493293 energy(sigma->0) = -680.53204933 d Force = 0.1800334E-02[ 0.457E-03, 0.314E-02] d Energy = 0.2122545E-02-0.322E-03 d Force =-0.2218729E+01[-0.221E+01,-0.223E+01] d Ewald =-0.2218735E+01 0.536E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2180720E-02 (-0.2688662E+00) number of electron 559.9999945 magnetization augmentation part 34.7862375 magnetization free energy = -0.671056879413E+03 energy without entropy= -0.671056879413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5769885E-02 (-0.6560946E-02) number of electron 559.9999945 magnetization augmentation part 34.7886275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 1.0311 free energy = -0.671062649298E+03 energy without entropy= -0.671062649298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3203027E-03 (-0.1664126E-03) number of electron 559.9999945 magnetization augmentation part 34.7875162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 1.0261 1.8256 free energy = -0.671062328995E+03 energy without entropy= -0.671062328995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1025641E-05 (-0.1141007E-03) number of electron 559.9999945 magnetization augmentation part 34.7867193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.1263 0.9633 0.9633 free energy = -0.671062327969E+03 energy without entropy= -0.671062327969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3101486E-05 (-0.1935095E-04) number of electron 559.9999945 magnetization augmentation part 34.7867193 magnetization free energy = -0.671062331071E+03 energy without entropy= -0.671062331071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0702 2 -39.1264 3 -38.4966 4 -38.7760 5 -38.4379 6 -38.6369 7 -38.7916 8 -38.6508 9 -42.8785 10 -42.7049 11 -43.2418 12 -43.3254 13 -43.7832 14 -43.5095 15 -43.4465 16 -43.3415 17 -98.3456 18 -98.2520 19 -98.2425 20 -98.5455 21 -98.9721 22 -98.3723 23 -98.0858 24 -97.8525 25 -97.5422 26 -96.9760 27 -96.8359 28 -97.3166 29 -96.7689 30 -96.5424 31 -97.6504 32 -97.2013 33 -78.0814 34 -77.9145 35 -77.8713 36 -78.0210 37 -78.2258 38 -77.6536 39 -77.6577 40 -77.8718 41 -77.5856 42 -78.3252 43 -78.0487 44 -78.4816 45 -78.0326 46 -77.9988 47 -77.6391 48 -77.9493 49 -79.5218 50 -80.0845 51 -78.9552 52 -78.5230 53 -78.7081 54 -79.2226 55 -78.7493 56 -78.2367 57 -78.7166 58 -78.9835 59 -79.5041 60 -77.8037 61 -77.5561 62 -78.6506 63 -77.5395 64 -78.4472 65 -78.0917 66 -78.6678 67 -78.1258 68 -77.5213 69 -77.5484 70 -78.0339 71 -77.4362 72 -78.5666 73 -78.0431 74 -77.5897 75 -77.4170 76 -77.8518 77 -78.8966 78 -78.6499 79 -79.0120 80 -79.0930 81 -79.1912 82 -77.9035 83 -78.5564 84 -78.4413 85 -78.6074 86 -78.7347 87 -42.4058 88 -43.2643 89 -43.4116 90 -43.7602 91 -42.3826 92 -42.3539 93 -42.2818 94 -41.4181 95 -41.9412 96 -41.9121 97 -42.0447 98 -43.1689 99 -42.0244 100 -41.8500 101 -41.8358 102 -41.6236 103 -42.3771 104 -42.6063 105 -41.8059 106 -42.4233 107 -42.6616 108 -43.0328 109 -41.4599 110 -42.0259 111 -41.8116 112 -42.2780 113 -42.0982 114 -42.2940 115 -41.8970 116 -41.8876 117 -42.0992 118 -42.2463 119 -42.6640 120 -42.9646 121 -41.2903 122 -42.6496 123 -41.5635 124 -40.8250 125 -41.8676 126 -42.1233 127 -41.6798 128 -41.6281 129 -42.3953 130 -42.2059 E-fermi : -3.5916 XC(G=0): -4.1774 alpha+bet : -3.3226 Fermi energy: -3.5915875409 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8500 2.00000 2 -31.8036 2.00000 3 -31.5242 2.00000 4 -31.4985 2.00000 5 -31.3847 2.00000 6 -31.3506 2.00000 7 -31.2482 2.00000 8 -31.1771 2.00000 9 -27.4088 2.00000 10 -26.9048 2.00000 11 -26.7281 2.00000 12 -26.7008 2.00000 13 -26.6910 2.00000 14 -26.5965 2.00000 15 -26.3947 2.00000 16 -26.2812 2.00000 17 -24.7005 2.00000 18 -24.1239 2.00000 19 -24.0766 2.00000 20 -23.9482 2.00000 21 -23.8763 2.00000 22 -23.7026 2.00000 23 -23.6892 2.00000 24 -23.6377 2.00000 25 -23.5521 2.00000 26 -23.5138 2.00000 27 -23.4259 2.00000 28 -23.3891 2.00000 29 -23.3605 2.00000 30 -23.3240 2.00000 31 -23.2967 2.00000 32 -23.2696 2.00000 33 -23.1989 2.00000 34 -23.1862 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283 1.4830 0.00000 284 1.6169 0.00000 285 1.7371 0.00000 286 1.9073 0.00000 287 2.0336 0.00000 288 2.3464 0.00000 289 2.4306 0.00000 290 2.6486 0.00000 291 2.6660 0.00000 292 2.7957 0.00000 293 2.8468 0.00000 294 2.8901 0.00000 295 2.9457 0.00000 296 2.9995 0.00000 297 3.0647 0.00000 298 3.1223 0.00000 299 3.1597 0.00000 300 3.2029 0.00000 301 3.2238 0.00000 302 3.2513 0.00000 303 3.2594 0.00000 304 3.3041 0.00000 305 3.3454 0.00000 306 3.4049 0.00000 307 3.4177 0.00000 308 3.4899 0.00000 309 3.5321 0.00000 310 3.5795 0.00000 311 3.5951 0.00000 312 3.6157 0.00000 313 3.6356 0.00000 314 3.6708 0.00000 315 3.6928 0.00000 316 3.7272 0.00000 317 3.7496 0.00000 318 3.7830 0.00000 319 3.8291 0.00000 320 3.8655 0.00000 321 3.8828 0.00000 322 3.9459 0.00000 323 3.9766 0.00000 324 4.0436 0.00000 325 4.0687 0.00000 326 4.0891 0.00000 327 4.1019 0.00000 328 4.1453 0.00000 329 4.1520 0.00000 330 4.2113 0.00000 331 4.2338 0.00000 332 4.2506 0.00000 333 4.2965 0.00000 334 4.3306 0.00000 335 4.3347 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0.038242 -0.044066 2.81333 7.34782 -0.18070 0.038659 -0.018312 -0.032128 7.36140 11.03300 5.25237 -0.015059 -0.000504 -0.013004 7.39360 5.14179 5.89411 -0.002205 -0.022436 0.024867 2.27007 15.23299 9.30451 0.021392 -0.003654 0.006678 2.61505 1.74329 9.93313 0.053546 -0.036421 0.041176 6.89834 11.30942 10.08027 -0.010176 0.028738 -0.001938 7.21345 5.64636 8.43303 0.032874 -0.009104 0.000224 0.51610 11.08835 6.13423 -0.001215 -0.024203 -0.035485 0.72834 5.12867 6.08386 -0.000470 -0.017502 0.027645 3.24863 7.45967 2.67984 -0.033869 0.004568 -0.004721 4.48735 4.45411 1.19881 0.002203 0.003885 -0.041855 3.47930 11.90106 1.93778 -0.040493 -0.027406 -0.040038 8.55748 4.72025 1.44459 -0.062443 -0.086465 -0.049374 8.53486 9.96157 1.41094 -0.027557 -0.014051 -0.016338 1.32274 5.38148 1.82429 0.046830 -0.007399 -0.039856 0.55079 11.78395 1.25125 -0.010020 -0.010167 0.055397 9.25648 7.05058 1.69058 0.025980 0.063645 0.022100 1.32005 9.52697 1.75092 0.029308 -0.015554 0.021802 4.12404 2.00682 0.89535 0.033536 0.045819 0.013766 3.67485 14.24027 1.66298 -0.041600 -0.000014 0.022605 6.26797 2.97609 1.70843 -0.027304 -0.003760 -0.043103 5.75880 12.88367 1.72891 0.026110 -0.035811 -0.016560 9.25501 5.54462 3.61900 -0.027137 0.033736 0.045613 0.07700 10.75645 3.41034 0.036988 0.013187 0.002097 4.28093 2.93572 3.14398 0.026880 -0.007040 -0.075716 4.43637 13.22858 3.74847 -0.026258 0.032405 0.042139 8.28168 1.46751 0.25846 -0.003700 -0.009451 0.008075 4.84502 -1.50246 9.97190 0.004586 -0.035431 -0.002182 0.82885 2.91437 4.26383 -0.025026 -0.018004 0.029692 1.06457 13.40216 4.09550 -0.042394 0.027010 -0.020468 6.80816 6.64245 0.28799 -0.029212 0.051662 0.021661 5.34885 8.85515 0.58710 -0.071199 -0.060112 0.007779 1.42051 0.89730 -0.10639 -0.003908 0.000151 -0.002709 0.99118 14.45489 0.28341 -0.008153 0.015217 -0.006936 7.51170 2.82587 4.08345 -0.002349 0.007800 -0.004054 7.75146 13.37389 3.55253 0.013073 0.036788 0.031530 5.15406 0.15782 7.93586 -0.001601 0.029396 -0.008094 -0.30217 7.62597 8.35709 0.011248 -0.022428 0.013856 0.47824 6.37144 8.97640 0.015390 -0.024362 0.004001 3.62548 7.90908 -0.15940 -0.012537 -0.020078 0.069901 3.10562 6.42291 -0.30292 0.023260 0.041957 0.020880 6.65389 10.66322 4.66195 -0.013499 -0.016610 0.005073 6.73960 5.54135 5.28010 0.009332 -0.021204 -0.023905 7.52621 10.35111 5.95908 0.011266 0.009556 -0.016855 7.27562 5.43533 6.86131 0.022075 -0.004547 0.011418 2.49621 15.05530 8.34905 0.010707 0.015199 -0.027125 2.44262 0.75727 9.75317 0.089012 -0.008830 -0.062155 1.33957 14.90429 9.34091 -0.053486 0.003552 0.025499 3.55208 1.84789 10.17169 -0.034504 -0.006312 -0.046584 7.75577 11.36458 9.57673 -0.046941 0.007806 -0.010764 7.92223 5.02807 8.73126 -0.007378 0.001219 -0.006442 6.41256 10.50270 9.73504 0.021876 0.016377 -0.023947 6.36484 5.28664 8.79729 -0.002184 -0.006807 0.015966 0.26541 10.13599 6.13364 0.012486 0.024704 0.018517 0.82061 6.09406 5.92100 0.014144 0.019057 -0.010053 0.24439 11.39172 7.04835 -0.002772 0.011453 0.003191 1.20062 4.95132 6.93409 0.006939 0.023493 0.007956 3.68713 8.24185 3.11477 -0.005610 -0.021288 -0.008841 4.00883 6.83823 2.56807 -0.056510 0.016790 0.013335 7.62010 1.94038 0.81089 0.012038 -0.024652 -0.023281 7.75524 0.86277 -0.28991 0.001397 0.049399 -0.007794 5.07992 -0.80763 9.26964 -0.026549 0.016818 -0.004825 3.85195 -1.48984 9.96656 0.012307 0.004918 0.003797 1.44095 2.59380 4.98211 -0.008228 -0.004713 -0.005835 1.71635 13.65846 4.80870 0.032597 0.015902 0.007960 0.64962 2.10044 3.71920 0.002745 -0.000880 0.007663 0.78765 14.31581 3.74222 0.008237 -0.009085 0.001517 6.22991 7.46020 0.40436 0.027435 0.000045 -0.017817 5.30082 9.09704 1.55579 -0.034715 0.003090 -0.039308 7.72036 6.96082 0.48712 -0.008905 -0.044069 0.036157 5.87291 9.58518 0.20388 -0.066633 -0.010846 -0.024435 0.57354 1.31598 0.18156 0.018889 -0.005301 0.005576 0.02252 14.42657 0.35442 -0.000535 -0.017616 -0.020652 2.16620 1.35447 0.33448 -0.010388 -0.015812 -0.008973 1.24000 15.45724 0.17966 0.019006 0.009122 -0.000289 7.41688 1.87196 4.33917 0.012427 -0.000732 0.034347 7.54060 14.29480 3.83828 0.013405 -0.048898 -0.000916 7.05792 2.89566 3.19779 -0.005761 0.016346 0.027374 7.07228 13.13587 2.85749 -0.016485 -0.009663 -0.020304 5.99657 0.00227 7.45715 -0.012939 0.000057 -0.000337 4.46146 -0.17234 7.31255 -0.023867 0.006632 0.000486 ----------------------------------------------------------------------------------- total drift: -0.054180 -0.101904 0.049669 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5407630849 eV energy without entropy= -680.5407630849 energy(sigma->0) = -680.54076308 d Force = 0.8277244E-02[ 0.534E-02, 0.112E-01] d Energy = 0.8713756E-02-0.437E-03 d Force = 0.2923051E+01[ 0.294E+01, 0.290E+01] d Ewald = 0.2923119E+01-0.683E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008714 1 .order -0.008277 -0.011210 -0.005345 (g-gl).g = 0.265E-01 g.g = 0.319E-01 gl.gl = 0.300E-01 g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho = 0.202E-02 gamma = 0.88213 trial = 0.33231 opt step = 0.51174 (harmonic = 0.63512) maximal distance =0.01866407 next E = -680.542275 (d E = -0.01023) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3853346E-03 (-0.7808588E-01) number of electron 559.9999942 magnetization augmentation part 34.7850844 magnetization free energy = -0.671061942635E+03 energy without entropy= -0.671061942635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1695788E-02 (-0.1895528E-02) number of electron 559.9999942 magnetization augmentation part 34.7863857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 1.0423 free energy = -0.671063638423E+03 energy without entropy= -0.671063638423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8794587E-04 (-0.4489904E-04) number of electron 559.9999942 magnetization augmentation part 34.7863857 magnetization free energy = -0.671063550477E+03 energy without entropy= -0.671063550477E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0692 2 -39.1264 3 -38.4958 4 -38.7764 5 -38.4399 6 -38.6361 7 -38.7918 8 -38.6486 9 -42.8798 10 -42.7079 11 -43.2371 12 -43.3286 13 -43.7801 14 -43.5130 15 -43.4499 16 -43.3398 17 -98.3452 18 -98.2531 19 -98.2434 20 -98.5457 21 -98.9708 22 -98.3714 23 -98.0884 24 -97.8498 25 -97.5422 26 -96.9762 27 -96.8346 28 -97.3191 29 -96.7716 30 -96.5439 31 -97.6529 32 -97.2000 33 -78.0745 34 -77.9098 35 -77.8702 36 -78.0258 37 -78.2268 38 -77.6403 39 -77.6549 40 -77.8790 41 -77.5864 42 -78.3288 43 -78.0612 44 -78.4872 45 -78.0341 46 -78.0079 47 -77.6345 48 -77.9449 49 -79.5255 50 -80.0772 51 -78.9549 52 -78.5235 53 -78.7019 54 -79.2262 55 -78.7485 56 -78.2384 57 -78.7150 58 -78.9858 59 -79.5080 60 -77.8118 61 -77.5491 62 -78.6599 63 -77.5488 64 -78.4388 65 -78.0926 66 -78.6639 67 -78.1218 68 -77.5229 69 -77.5406 70 -78.0396 71 -77.4367 72 -78.5669 73 -78.0346 74 -77.5834 75 -77.4190 76 -77.8514 77 -78.8967 78 -78.6519 79 -79.0120 80 -79.0880 81 -79.2013 82 -77.9066 83 -78.5595 84 -78.4464 85 -78.6082 86 -78.7349 87 -42.4032 88 -43.2708 89 -43.4077 90 -43.7463 91 -42.3843 92 -42.3525 93 -42.2834 94 -41.4189 95 -41.9278 96 -41.9241 97 -42.0458 98 -43.1430 99 -42.0221 100 -41.8511 101 -41.8371 102 -41.6219 103 -42.3702 104 -42.6060 105 -41.8096 106 -42.4309 107 -42.6660 108 -43.0313 109 -41.4599 110 -42.0218 111 -41.8138 112 -42.2809 113 -42.1014 114 -42.3044 115 -41.9073 116 -41.8806 117 -42.0987 118 -42.2474 119 -42.6688 120 -42.9607 121 -41.3183 122 -42.6468 123 -41.5670 124 -40.8259 125 -41.8745 126 -42.1205 127 -41.6840 128 -41.6387 129 -42.3947 130 -42.2066 E-fermi : -3.5933 XC(G=0): -4.1775 alpha+bet : -3.3226 Fermi energy: -3.5932989685 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8500 2.00000 2 -31.8026 2.00000 3 -31.5244 2.00000 4 -31.4989 2.00000 5 -31.3825 2.00000 6 -31.3498 2.00000 7 -31.2474 2.00000 8 -31.1791 2.00000 9 -27.4030 2.00000 10 -26.9072 2.00000 11 -26.7254 2.00000 12 -26.6980 2.00000 13 -26.6831 2.00000 14 -26.5960 2.00000 15 -26.3984 2.00000 16 -26.2783 2.00000 17 -24.6931 2.00000 18 -24.1269 2.00000 19 -24.0800 2.00000 20 -23.9490 2.00000 21 -23.8737 2.00000 22 -23.7057 2.00000 23 -23.6897 2.00000 24 -23.6378 2.00000 25 -23.5535 2.00000 26 -23.5143 2.00000 27 -23.4260 2.00000 28 -23.3878 2.00000 29 -23.3595 2.00000 30 -23.3276 2.00000 31 -23.2994 2.00000 32 -23.2670 2.00000 33 -23.2006 2.00000 34 -23.1856 2.00000 35 -23.1610 2.00000 36 -23.1009 2.00000 37 -23.0742 2.00000 38 -22.8934 2.00000 39 -22.8474 2.00000 40 -22.7950 2.00000 41 -22.7262 2.00000 42 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-9.6084 2.00000 141 -9.4936 2.00000 142 -9.4388 2.00000 143 -9.3773 2.00000 144 -9.3533 2.00000 145 -9.3126 2.00000 146 -9.2970 2.00000 147 -9.2924 2.00000 148 -9.2188 2.00000 149 -9.1605 2.00000 150 -9.0988 2.00000 151 -9.0856 2.00000 152 -9.0687 2.00000 153 -9.0405 2.00000 154 -8.9455 2.00000 155 -8.9007 2.00000 156 -8.8663 2.00000 157 -8.7434 2.00000 158 -8.5951 2.00000 159 -8.5224 2.00000 160 -8.4182 2.00000 161 -8.2618 2.00000 162 -8.1663 2.00000 163 -8.1373 2.00000 164 -8.0621 2.00000 165 -8.0459 2.00000 166 -7.8508 2.00000 167 -7.6887 2.00000 168 -7.5831 2.00000 169 -7.5314 2.00000 170 -7.4516 2.00000 171 -7.3362 2.00000 172 -7.2295 2.00000 173 -7.2057 2.00000 174 -7.1752 2.00000 175 -7.1026 2.00000 176 -7.0454 2.00000 177 -7.0268 2.00000 178 -7.0121 2.00000 179 -6.9755 2.00000 180 -6.9240 2.00000 181 -6.8894 2.00000 182 -6.8567 2.00000 183 -6.8216 2.00000 184 -6.7831 2.00000 185 -6.7554 2.00000 186 -6.7115 2.00000 187 -6.6857 2.00000 188 -6.6628 2.00000 189 -6.6013 2.00000 190 -6.5931 2.00000 191 -6.5718 2.00000 192 -6.5508 2.00000 193 -6.5108 2.00000 194 -6.4939 2.00000 195 -6.4557 2.00000 196 -6.4405 2.00000 197 -6.4245 2.00000 198 -6.3824 2.00000 199 -6.3624 2.00000 200 -6.3518 2.00000 201 -6.3247 2.00000 202 -6.3145 2.00000 203 -6.2511 2.00000 204 -6.2198 2.00000 205 -6.2033 2.00000 206 -6.1763 2.00000 207 -6.1491 2.00000 208 -6.1391 2.00000 209 -6.0813 2.00000 210 -6.0506 2.00000 211 -6.0230 2.00000 212 -5.9915 2.00000 213 -5.9777 2.00000 214 -5.9666 2.00000 215 -5.9571 2.00000 216 -5.9340 2.00000 217 -5.9060 2.00000 218 -5.8933 2.00000 219 -5.8094 2.00000 220 -5.7501 2.00000 221 -5.7228 2.00000 222 -5.6852 2.00000 223 -5.6807 2.00000 224 -5.6629 2.00000 225 -5.6173 2.00000 226 -5.5925 2.00000 227 -5.5846 2.00000 228 -5.5680 2.00000 229 -5.5329 2.00000 230 -5.4830 2.00000 231 -5.4584 2.00000 232 -5.4516 2.00000 233 -5.4005 2.00000 234 -5.3000 2.00000 235 -5.2547 2.00000 236 -5.2279 2.00000 237 -5.1711 2.00000 238 -5.1443 2.00000 239 -5.1108 2.00000 240 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----------------------------------------------------------------------------------------------- 0.410E+02 0.151E+02 -.378E+01 0.327E-12 -.782E-13 -.288E-11 -.409E+02 -.152E+02 0.423E+01 -.142E+00 -.533E-01 -.354E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20331 8.33551 3.84054 0.022025 -0.020571 -0.021762 5.30563 7.87910 6.45792 -0.002302 0.009607 0.020989 5.66652 13.14200 5.95487 0.004487 -0.031418 -0.002088 5.72274 2.83094 6.54698 -0.012555 0.014248 0.010152 0.10859 0.00535 6.17579 -0.004325 -0.018073 -0.014380 3.80899 0.17975 3.56446 0.002042 -0.014656 0.003421 2.86343 4.89786 4.20860 -0.008354 0.026222 -0.012332 2.77292 11.02110 4.54313 0.001766 -0.008427 0.024035 8.99810 12.21353 4.71970 -0.015985 0.001860 0.017027 8.87592 4.00779 5.08308 -0.006003 -0.007309 -0.000306 1.94285 13.15767 1.41459 0.062930 -0.017481 0.035787 1.69559 2.86467 8.57083 0.011870 -0.025820 -0.027397 1.63499 7.61551 1.46654 0.032308 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-0.064244 -0.007261 7.05769 2.89598 3.19848 -0.006146 0.011962 0.029533 7.07167 13.13681 2.85828 -0.033895 -0.016931 -0.041716 5.99442 0.00340 7.45623 -0.003410 -0.000509 -0.002871 4.45969 -0.17255 7.31274 -0.023116 0.008219 0.002031 ----------------------------------------------------------------------------------- total drift: -0.070167 -0.119764 0.100965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5425870581 eV energy without entropy= -680.5425870581 energy(sigma->0) = -680.54258706 d Force = 0.1777471E-02[ 0.669E-03, 0.289E-02] d Energy = 0.1823973E-02-0.465E-04 d Force = 0.1594815E+01[ 0.160E+01, 0.159E+01] d Ewald = 0.1594826E+01-0.111E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2976019E-04 (-0.2979617E+00) number of electron 559.9999932 magnetization augmentation part 34.7813857 magnetization free energy = -0.671063608662E+03 energy without entropy= -0.671063608662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6235088E-02 (-0.7097398E-02) number of electron 559.9999932 magnetization augmentation part 34.7846916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.671069843751E+03 energy without entropy= -0.671069843751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3860303E-03 (-0.1718131E-03) number of electron 559.9999932 magnetization augmentation part 34.7831120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 1.0331 1.9868 free energy = -0.671069457720E+03 energy without entropy= -0.671069457720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2665497E-04 (-0.1335719E-03) number of electron 559.9999932 magnetization augmentation part 34.7819093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 2.2455 0.9374 0.9374 free energy = -0.671069431065E+03 energy without entropy= -0.671069431065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8449024E-05 (-0.2297194E-04) number of electron 559.9999932 magnetization augmentation part 34.7819093 magnetization free energy = -0.671069439514E+03 energy without entropy= -0.671069439514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0635 2 -39.1255 3 -38.4963 4 -38.7842 5 -38.4423 6 -38.6384 7 -38.8003 8 -38.6454 9 -42.8824 10 -42.7071 11 -43.2306 12 -43.3340 13 -43.7761 14 -43.5101 15 -43.4427 16 -43.3453 17 -98.3515 18 -98.2680 19 -98.2505 20 -98.5421 21 -98.9783 22 -98.3704 23 -98.0830 24 -97.8532 25 -97.5409 26 -96.9746 27 -96.8376 28 -97.3261 29 -96.7767 30 -96.5443 31 -97.6561 32 -97.1990 33 -78.0833 34 -77.9022 35 -77.8810 36 -78.0217 37 -78.2404 38 -77.6841 39 -77.6514 40 -77.8808 41 -77.5918 42 -78.3122 43 -78.0622 44 -78.4951 45 -78.0303 46 -78.0071 47 -77.6384 48 -77.9557 49 -79.5317 50 -80.0579 51 -78.9561 52 -78.5228 53 -78.6957 54 -79.2270 55 -78.7589 56 -78.2404 57 -78.7154 58 -78.9853 59 -79.5207 60 -77.7905 61 -77.5437 62 -78.6555 63 -77.5422 64 -78.4454 65 -78.1002 66 -78.6680 67 -78.1137 68 -77.5229 69 -77.5422 70 -78.0298 71 -77.4449 72 -78.5694 73 -78.0258 74 -77.6034 75 -77.4200 76 -77.8513 77 -78.9016 78 -78.6572 79 -79.0100 80 -79.0845 81 -79.2127 82 -77.9119 83 -78.5581 84 -78.4539 85 -78.6121 86 -78.7409 87 -42.4183 88 -43.2571 89 -43.3808 90 -43.7420 91 -42.3839 92 -42.3520 93 -42.2881 94 -41.4166 95 -41.9197 96 -41.9316 97 -42.0219 98 -43.1602 99 -42.0372 100 -41.8628 101 -41.8454 102 -41.6159 103 -42.3769 104 -42.5966 105 -41.8040 106 -42.4406 107 -42.6824 108 -43.0468 109 -41.4667 110 -42.0269 111 -41.8166 112 -42.2837 113 -42.1097 114 -42.2958 115 -41.9160 116 -41.8841 117 -42.1115 118 -42.2647 119 -42.6577 120 -42.9712 121 -41.3303 122 -42.6492 123 -41.5819 124 -40.8290 125 -41.8771 126 -42.1422 127 -41.6962 128 -41.6310 129 -42.4027 130 -42.2048 E-fermi : -3.5974 XC(G=0): -4.1804 alpha+bet : -3.3226 Fermi energy: -3.5973651822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20476 8.33468 3.84088 0.022432 -0.017980 -0.018354 5.30526 7.87897 6.45731 0.003555 0.010347 0.021602 5.66579 13.14293 5.95577 0.004101 -0.031986 -0.001986 5.72327 2.83199 6.54762 -0.014723 0.015313 0.005717 0.10878 0.00610 6.17592 -0.005682 -0.017524 -0.010314 3.80885 0.18007 3.56492 0.000178 -0.017245 0.005102 2.86297 4.89656 4.20922 -0.006558 0.027254 -0.010318 2.77209 11.01829 4.54324 0.003423 -0.010172 0.022107 8.99706 12.21489 4.72099 -0.010030 -0.008330 0.007851 8.87448 4.00653 5.08348 0.003077 0.008619 0.002051 1.94129 13.15717 1.41611 0.072531 -0.009074 0.040162 1.69564 2.86466 8.57030 0.009935 -0.018168 -0.022951 1.63818 7.61547 1.46891 0.017745 -0.010918 0.037154 2.19213 8.11993 8.06167 0.016489 0.004189 0.004463 6.51053 4.97268 1.39454 0.060077 0.063348 -0.015811 5.76460 12.86094 9.48928 0.026103 -0.020527 0.027786 8.51345 13.39340 7.87376 0.054704 0.057390 0.015367 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7.05508 13.62697 8.23946 -0.024405 -0.012413 0.006887 7.40911 2.33413 8.70870 0.012464 0.034372 -0.017343 9.32428 14.45609 8.46410 -0.022729 -0.041103 -0.011976 0.13316 1.50254 8.46307 -0.015932 0.015239 0.021807 5.21537 9.61610 8.82123 0.013940 -0.020254 -0.006433 3.57808 6.79372 8.48223 0.033433 0.028712 0.017569 2.82065 9.91167 8.46991 -0.023459 0.009114 0.003470 2.33835 4.73355 8.32346 -0.044102 -0.008760 0.002989 8.58746 13.46026 6.37238 -0.013322 -0.017950 0.029233 8.63110 2.63947 6.62760 -0.022658 0.000534 0.014295 4.40842 10.62419 6.75430 -0.031425 0.006827 0.006428 4.11102 5.25245 6.69139 0.031906 -0.003308 -0.036756 0.53079 7.33095 8.83673 -0.014131 -0.028838 -0.031645 2.82078 7.34918 -0.17980 -0.004768 -0.019922 -0.005564 7.36065 11.03301 5.25324 0.006142 0.019313 -0.001965 7.39480 5.14378 5.89512 -0.019635 -0.017030 -0.010223 2.26718 15.23358 9.30677 0.012144 -0.017665 -0.058295 2.62463 1.74490 9.92832 0.091192 -0.006466 0.034262 6.89711 11.30871 10.07950 -0.013805 0.018609 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9.96552 -0.014901 -0.007583 0.011029 1.43938 2.59250 4.98440 0.004269 -0.005998 0.009481 1.71678 13.65749 4.80560 0.034296 0.014401 0.010246 0.65041 2.09968 3.72153 -0.008825 -0.033106 -0.019230 0.78692 14.31713 3.74254 0.005601 -0.007111 -0.004170 6.23083 7.46064 0.40318 0.015562 0.026392 -0.012493 5.29791 9.09630 1.55159 -0.043345 -0.006149 -0.022608 7.72216 6.96424 0.49529 0.005616 -0.027866 0.033280 5.84889 9.58451 0.19140 -0.100333 -0.066796 -0.006487 0.57644 1.31556 0.18111 -0.083400 0.048127 0.042334 0.02344 14.42176 0.34573 0.005728 -0.013406 -0.023438 2.16711 1.35175 0.33223 0.015302 0.005008 0.006704 1.24010 15.45554 0.17716 0.013959 0.003285 0.002739 7.41653 1.87114 4.34164 0.007681 0.004996 0.023037 7.53938 14.29602 3.84004 0.001908 -0.001105 0.010621 7.05719 2.89676 3.20023 -0.016123 0.004852 0.009082 7.06999 13.13816 2.85893 -0.007891 -0.007185 -0.016325 5.99056 0.00538 7.45457 0.000684 -0.001495 -0.005082 4.45614 -0.17278 7.31311 -0.018171 0.013764 0.008189 ----------------------------------------------------------------------------------- total drift: -0.069910 -0.110222 0.112264 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5505919196 eV energy without entropy= -680.5505919196 energy(sigma->0) = -680.55059192 d Force = 0.7804685E-02[ 0.492E-02, 0.107E-01] d Energy = 0.8004861E-02-0.200E-03 d Force = 0.3598342E+01[ 0.361E+01, 0.358E+01] d Ewald = 0.3598329E+01 0.137E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008005 1 .order -0.007805 -0.010693 -0.004916 (g-gl).g = 0.275E-01 g.g = 0.258E-01 gl.gl = 0.319E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho = 0.373E-02 gamma = 0.86139 trial = 0.36820 opt step = 0.68155 (harmonic = 0.68155) maximal distance =0.01670548 next E = -680.552484 (d E = -0.00990) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4376779E-02 (-0.2169210E+00) number of electron 559.9999923 magnetization augmentation part 34.7788777 magnetization free energy = -0.671065054287E+03 energy without entropy= -0.671065054287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4736735E-02 (-0.5301201E-02) number of electron 559.9999923 magnetization augmentation part 34.7816483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 0.9971 free energy = -0.671069791022E+03 energy without entropy= -0.671069791022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3056969E-03 (-0.1169103E-03) number of electron 559.9999923 magnetization augmentation part 34.7802642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 1.0217 2.0033 free energy = -0.671069485325E+03 energy without entropy= -0.671069485325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1356805E-04 (-0.9951535E-04) number of electron 559.9999923 magnetization augmentation part 34.7802642 magnetization free energy = -0.671069471757E+03 energy without entropy= -0.671069471757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0588 2 -39.1247 3 -38.4980 4 -38.7923 5 -38.4438 6 -38.6415 7 -38.8078 8 -38.6440 9 -42.8838 10 -42.7048 11 -43.2277 12 -43.3377 13 -43.7728 14 -43.5057 15 -43.4339 16 -43.3518 17 -98.3576 18 -98.2798 19 -98.2571 20 -98.5397 21 -98.9833 22 -98.3689 23 -98.0772 24 -97.8574 25 -97.5398 26 -96.9726 27 -96.8409 28 -97.3317 29 -96.7810 30 -96.5448 31 -97.6575 32 -97.1973 33 -78.0920 34 -77.8966 35 -77.8921 36 -78.0169 37 -78.2516 38 -77.7192 39 -77.6469 40 -77.8829 41 -77.5979 42 -78.2985 43 -78.0602 44 -78.5030 45 -78.0286 46 -78.0065 47 -77.6410 48 -77.9653 49 -79.5366 50 -80.0445 51 -78.9563 52 -78.5220 53 -78.6921 54 -79.2305 55 -78.7677 56 -78.2432 57 -78.7158 58 -78.9845 59 -79.5298 60 -77.7718 61 -77.5396 62 -78.6505 63 -77.5351 64 -78.4478 65 -78.1070 66 -78.6704 67 -78.1063 68 -77.5219 69 -77.5461 70 -78.0203 71 -77.4542 72 -78.5700 73 -78.0193 74 -77.6217 75 -77.4176 76 -77.8494 77 -78.9067 78 -78.6606 79 -79.0090 80 -79.0809 81 -79.2165 82 -77.9146 83 -78.5574 84 -78.4582 85 -78.6147 86 -78.7468 87 -42.4285 88 -43.2467 89 -43.3627 90 -43.7384 91 -42.3831 92 -42.3505 93 -42.2915 94 -41.4154 95 -41.9126 96 -41.9379 97 -42.0054 98 -43.1754 99 -42.0506 100 -41.8737 101 -41.8538 102 -41.6119 103 -42.3820 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101671.72051100745.54281************ 715.01622 -68.41072 596.89590 Hartree110706.31706109972.84410-99981.03384 421.29393 -59.27548 320.53598 E(xc) -2505.63705 -2506.21343 -2507.29090 0.87014 0.64063 1.83246 Local ************************206269.68288 -1090.63186 153.31669 -849.74895 n-local -668.52350 -677.30591 -681.72568 6.05979 -1.82534 1.21566 augment 153.98789 156.14971 165.71972 -2.79470 -1.18620 -3.97663 Kinetic 10163.58226 10209.40854 10322.01507 -53.23330 -22.76420 -66.90290 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99731 -10.86747 -8.25341 0.30257 0.19704 0.56237 ------------------------------------------------------------------------------------- Total -5.54049 -4.79850 -3.98795 -3.11720 0.69242 0.41388 in kB -2.50351 -2.16824 -1.80199 -1.40853 0.31288 0.18702 external pressure = -2.16 kB Pullay stress = 0.00 kB VOLUME and 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0.496E+01 0.187E+01 0.521E+01 -.691E-03 0.898E-03 0.980E-03 -.620E+02 0.768E+01 -.442E+02 0.691E+02 -.887E+01 0.403E+02 -.707E+01 0.118E+01 0.387E+01 -.477E-03 0.111E-02 0.108E-02 0.508E+02 0.176E+02 -.230E+02 -.564E+02 -.202E+02 0.182E+02 0.565E+01 0.254E+01 0.485E+01 0.210E-02 0.142E-02 0.115E-02 ----------------------------------------------------------------------------------------------- 0.419E+02 0.135E+02 -.261E+01 0.256E-12 -.778E-12 0.144E-11 -.419E+02 -.137E+02 0.240E+01 -.218E-01 0.200E-01 0.301E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20599 8.33397 3.84118 0.021984 -0.014525 -0.018002 5.30494 7.87886 6.45679 0.006195 0.012356 0.022012 5.66516 13.14372 5.95654 0.005840 -0.031906 -0.002110 5.72372 2.83288 6.54815 -0.015410 0.016869 0.004106 0.10895 0.00674 6.17604 -0.008011 -0.015632 -0.007155 3.80873 0.18035 3.56531 -0.001587 -0.018536 0.006658 2.86258 4.89545 4.20975 -0.005483 0.028468 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0.006859 0.57774 1.31551 0.18104 -0.112063 0.061827 0.051895 0.02400 14.41906 0.34089 0.001548 -0.009262 -0.023269 2.16755 1.35020 0.33097 0.037352 0.020366 0.019529 1.24025 15.45463 0.17580 0.009728 0.004022 0.004622 7.41640 1.87065 4.34317 0.005234 0.016414 0.014727 7.53880 14.29633 3.84096 -0.010670 0.054445 0.026161 7.05676 2.89743 3.20172 -0.024674 -0.000964 -0.008481 7.06856 13.13932 2.85948 0.014425 0.001047 0.005101 5.98727 0.00707 7.45315 0.004570 -0.002424 -0.006440 4.45312 -0.17298 7.31342 -0.013125 0.019193 0.014152 ----------------------------------------------------------------------------------- total drift: -0.027990 -0.162232 0.086413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5524513684 eV energy without entropy= -680.5524513684 energy(sigma->0) = -680.55245137 d Force = 0.1445858E-02[-0.129E-02, 0.418E-02] d Energy = 0.1859449E-02-0.414E-03 d Force = 0.3085238E+01[ 0.310E+01, 0.307E+01] d Ewald = 0.3085234E+01 0.372E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2280999E-03 (-0.1629855E+00) number of electron 559.9999918 magnetization augmentation part 34.7777855 magnetization free energy = -0.671069713425E+03 energy without entropy= -0.671069713425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3568665E-02 (-0.3920961E-02) number of electron 559.9999918 magnetization augmentation part 34.7793760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.671073282089E+03 energy without entropy= -0.671073282089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1536379E-03 (-0.7999010E-04) number of electron 559.9999918 magnetization augmentation part 34.7788861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 1.0273 1.8440 free energy = -0.671073128451E+03 energy without entropy= -0.671073128451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2972130E-04 (-0.7775274E-04) number of electron 559.9999918 magnetization augmentation part 34.7788861 magnetization free energy = -0.671073158173E+03 energy without entropy= -0.671073158173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0561 2 -39.1248 3 -38.4992 4 -38.7956 5 -38.4491 6 -38.6417 7 -38.8119 8 -38.6455 9 -42.8869 10 -42.7052 11 -43.2257 12 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7.72415 6.96722 0.50444 -0.010915 -0.021907 0.022330 5.82206 9.58252 0.17835 -0.088711 -0.058693 -0.016655 0.57788 1.31604 0.18146 -0.047227 0.020913 0.024066 0.02453 14.41651 0.33628 -0.007768 -0.006130 -0.022056 2.16829 1.34899 0.33001 0.041394 0.017854 0.017628 1.24047 15.45385 0.17462 0.006599 0.010157 0.005796 7.41632 1.87036 4.34469 0.002275 0.021549 0.008470 7.53818 14.29713 3.84204 -0.009167 0.047267 0.023584 7.05614 2.89802 3.20299 -0.024808 -0.007764 -0.007874 7.06740 13.14037 2.86003 0.019769 0.001531 0.010240 5.98433 0.00858 7.45180 -0.005581 -0.000467 0.001398 4.45026 -0.17298 7.31384 -0.013343 0.020769 0.014542 ----------------------------------------------------------------------------------- total drift: 0.007185 -0.153381 0.033960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5573831111 eV energy without entropy= -680.5573831111 energy(sigma->0) = -680.55738311 d Force = 0.4162505E-02[ 0.328E-02, 0.505E-02] d Energy = 0.4931743E-02-0.769E-03 d Force =-0.3769399E+00[-0.361E+00,-0.393E+00] d Ewald =-0.3769569E+00 0.170E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004932 1 .order -0.004163 -0.005046 -0.003279 (g-gl).g = 0.378E-01 g.g = 0.320E-01 gl.gl = 0.258E-01 g(Force) = 0.320E-01 g(Stress)= 0.000E+00 ortho =-0.412E-02 gamma = 1.46496 trial = 0.19419 opt step = 0.55434 (harmonic = 0.55434) maximal distance =0.01987973 next E = -680.559654 (d E = -0.00720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9569062E-02 (-0.5591587E+00) number of electron 559.9999914 magnetization augmentation part 34.7750656 magnetization free energy = -0.671063559389E+03 energy without entropy= -0.671063559389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1216262E-01 (-0.1329908E-01) number of electron 559.9999914 magnetization augmentation part 34.7778592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.671075722013E+03 energy without entropy= -0.671075722013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5696695E-03 (-0.2661412E-03) number of electron 559.9999914 magnetization augmentation part 34.7767390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 1.0340 1.8475 free energy = -0.671075152343E+03 energy without entropy= -0.671075152343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8012394E-05 (-0.2571116E-03) number of electron 559.9999914 magnetization augmentation part 34.7760293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.0462 0.9376 0.9376 free energy = -0.671075160355E+03 energy without entropy= -0.671075160355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1307053E-06 (-0.4430406E-04) number of electron 559.9999914 magnetization augmentation part 34.7760293 magnetization free energy = -0.671075160486E+03 energy without entropy= -0.671075160486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251765 Edisp (eV): -9.48658 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101670.10564100751.99086************ 716.97701 -67.32936 600.54169 Hartree110703.98638109974.65647-99981.81905 423.33606 -59.74792 320.23592 E(xc) -2505.58969 -2506.17028 -2507.24757 0.87143 0.64308 1.84163 Local ************************206274.63273 -1094.90217 152.72890 -852.17165 n-local -668.66232 -677.21807 -681.72241 6.06849 -1.66138 1.37574 augment 153.94254 156.15980 165.67678 -2.77633 -1.19236 -4.02038 Kinetic 10163.21988 10209.49365 10321.60285 -53.00978 -23.07035 -67.65836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.00390 -10.87179 -8.25586 0.30060 0.19592 0.55849 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-0.012770 0.78570 14.31943 3.74297 -0.022100 0.050259 -0.033154 6.23327 7.46286 0.40031 0.003342 0.037251 -0.002936 5.29022 9.09456 1.54232 -0.049629 -0.005334 0.036720 7.72592 6.96966 0.51278 -0.035182 -0.022697 0.009631 5.79728 9.57985 0.16690 -0.038311 0.014780 -0.059130 0.57812 1.31703 0.18224 0.071007 -0.053839 -0.027351 0.02550 14.41180 0.32773 -0.022662 -0.000179 -0.021302 2.16968 1.34674 0.32822 0.050547 0.013319 0.013614 1.24090 15.45240 0.17242 0.001919 0.021575 0.006853 7.41619 1.86981 4.34751 -0.002457 0.031511 -0.003010 7.53702 14.29860 3.84405 -0.005736 0.035185 0.018147 7.05499 2.89913 3.20535 -0.024137 -0.020142 -0.006486 7.06524 13.14233 2.86106 0.030519 0.002590 0.019163 5.97887 0.01137 7.44931 -0.023309 0.003788 0.014663 4.44494 -0.17298 7.31461 -0.012585 0.024619 0.014893 ----------------------------------------------------------------------------------- total drift: -0.030307 -0.183410 -0.017468 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5617380641 eV energy without entropy= -680.5617380641 energy(sigma->0) = -680.56173806 d Force = 0.3825806E-02[ 0.157E-02, 0.608E-02] d Energy = 0.4354953E-02-0.529E-03 d Force =-0.6153305E+00[-0.561E+00,-0.670E+00] d Ewald =-0.6154093E+00 0.788E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3441749E-02 (-0.1677653E+00) number of electron 559.9999915 magnetization augmentation part 34.7777895 magnetization free energy = -0.671078602104E+03 energy without entropy= -0.671078602104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3781978E-02 (-0.4306418E-02) number of electron 559.9999915 magnetization augmentation part 34.7764228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.671082384082E+03 energy without entropy= -0.671082384082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2365122E-03 (-0.1128756E-03) number of electron 559.9999915 magnetization augmentation part 34.7774982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 1.0271 1.9966 free energy = -0.671082147570E+03 energy without entropy= -0.671082147570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2829146E-04 (-0.9017327E-04) number of electron 559.9999915 magnetization augmentation part 34.7774982 magnetization free energy = -0.671082175862E+03 energy without entropy= -0.671082175862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0548 2 -39.1290 3 -38.5011 4 -38.7977 5 -38.4635 6 -38.6368 7 -38.8201 8 -38.6503 9 -42.8973 10 -42.7118 11 -43.2138 12 -43.3619 13 -43.7644 14 -43.5221 15 -43.4469 16 -43.3607 17 -98.3617 18 -98.2880 19 -98.2618 20 -98.5534 21 -98.9765 22 -98.3410 23 -98.0743 24 -97.8564 25 -97.5452 26 -96.9761 27 -96.8445 28 -97.3534 29 -96.7958 30 -96.5493 31 -97.6705 32 -97.2025 33 -78.0992 34 -77.9064 35 -77.8838 36 -78.0383 37 -78.2375 38 -77.6962 39 -77.6806 40 -77.9075 41 -77.5996 42 -78.3337 43 -78.0764 44 -78.5010 45 -78.0466 46 -78.0384 47 -77.6509 48 -77.9599 49 -79.5602 50 -79.9906 51 -78.9592 52 -78.5261 53 -78.7041 54 -79.2298 55 -78.7910 56 -78.2570 57 -78.7223 58 -78.9829 59 -79.5748 60 -77.7931 61 -77.5459 62 -78.6753 63 -77.5231 64 -78.4448 65 -78.0693 66 -78.6623 67 -78.0862 68 -77.4914 69 -77.5410 70 -78.0250 71 -77.4555 72 -78.5662 73 -78.0067 74 -77.5975 75 -77.4257 76 -77.8505 77 -78.9226 78 -78.6636 79 -79.0068 80 -79.0823 81 -79.2819 82 -77.9023 83 -78.5329 84 -78.4744 85 -78.6131 86 -78.7518 87 -42.4590 88 -43.2935 89 -43.2722 90 -43.6878 91 -42.3670 92 -42.3668 93 -42.2974 94 -41.4093 95 -41.9565 96 -41.9358 97 -42.0205 98 -43.1662 99 -42.0704 100 -41.8730 101 -41.8778 102 -41.6427 103 -42.3732 104 -42.6042 105 -41.8188 106 -42.4351 107 -42.7483 108 -43.1050 109 -41.4672 110 -42.0271 111 -41.8456 112 -42.2957 113 -42.1090 114 -42.2826 115 -41.9154 116 -41.8836 117 -42.1259 118 -42.3299 119 -42.6364 120 -43.0624 121 -41.2799 122 -42.6298 123 -41.5604 124 -40.8126 125 -41.8901 126 -42.1417 127 -41.7117 128 -41.6231 129 -42.4024 130 -42.2118 E-fermi : -3.4921 XC(G=0): -4.1820 alpha+bet : -3.3226 Fermi energy: -3.4921366517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2133 0.00000 302 3.2418 0.00000 303 3.2514 0.00000 304 3.2993 0.00000 305 3.3501 0.00000 306 3.4016 0.00000 307 3.4084 0.00000 308 3.4815 0.00000 309 3.5262 0.00000 310 3.5723 0.00000 311 3.5885 0.00000 312 3.6096 0.00000 313 3.6333 0.00000 314 3.6597 0.00000 315 3.6888 0.00000 316 3.7180 0.00000 317 3.7600 0.00000 318 3.7675 0.00000 319 3.8153 0.00000 320 3.8613 0.00000 321 3.8710 0.00000 322 3.9349 0.00000 323 3.9607 0.00000 324 4.0331 0.00000 325 4.0643 0.00000 326 4.0748 0.00000 327 4.0909 0.00000 328 4.1299 0.00000 329 4.1476 0.00000 330 4.2024 0.00000 331 4.2273 0.00000 332 4.2438 0.00000 333 4.2836 0.00000 334 4.3158 0.00000 335 4.3197 0.00000 336 4.3517 0.00000 337 4.3809 0.00000 338 4.3951 0.00000 339 4.4115 0.00000 340 4.4327 0.00000 341 4.4659 0.00000 342 4.4888 0.00000 343 4.5063 0.00000 344 4.5214 0.00000 345 4.5373 0.00000 346 4.5722 0.00000 347 4.5857 0.00000 348 4.6140 0.00000 349 4.6483 0.00000 350 4.6627 0.00000 351 4.6920 0.00000 352 4.7107 0.00000 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-22.4867 2.00000 49 -22.4720 2.00000 50 -22.4675 2.00000 51 -22.4584 2.00000 52 -22.4318 2.00000 53 -22.4107 2.00000 54 -22.3937 2.00000 55 -22.3416 2.00000 56 -22.2936 2.00000 57 -22.2702 2.00000 58 -22.2568 2.00000 59 -22.2325 2.00000 60 -22.0696 2.00000 61 -21.9602 2.00000 62 -21.7722 2.00000 63 -17.3697 2.00000 64 -17.1732 2.00000 65 -17.0406 2.00000 66 -16.8852 2.00000 67 -16.6463 2.00000 68 -16.4685 2.00000 69 -16.3911 2.00000 70 -16.2047 2.00000 71 -15.4214 2.00000 72 -15.3437 2.00000 73 -15.3265 2.00000 74 -15.3106 2.00000 75 -15.2925 2.00000 76 -15.2262 2.00000 77 -15.1290 2.00000 78 -15.0866 2.00000 79 -15.0423 2.00000 80 -15.0389 2.00000 81 -15.0168 2.00000 82 -15.0154 2.00000 83 -14.9642 2.00000 84 -14.9272 2.00000 85 -14.8690 2.00000 86 -14.8629 2.00000 87 -14.8478 2.00000 88 -14.8360 2.00000 89 -14.8235 2.00000 90 -14.7868 2.00000 91 -14.7590 2.00000 92 -14.7431 2.00000 93 -14.6964 2.00000 94 -14.6565 2.00000 95 -13.0462 2.00000 96 -12.8595 2.00000 97 -12.6545 2.00000 98 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-1.48720 9.96407 -0.004501 -0.034425 0.025938 1.43600 2.58912 4.99077 -0.008463 0.016336 -0.001113 1.71923 13.65583 4.79791 -0.009440 -0.000784 -0.025608 0.65154 2.09569 3.72574 -0.017891 -0.008153 -0.011078 0.78514 14.32063 3.74262 -0.012864 0.021029 -0.021822 6.23388 7.46397 0.39960 0.024760 -0.005130 -0.005595 5.28771 9.09407 1.54064 -0.048438 -0.008285 0.031738 7.72633 6.97056 0.51699 -0.004412 -0.013152 0.012612 5.78465 9.57873 0.16053 -0.047859 0.000362 -0.050485 0.57916 1.31682 0.18227 0.043682 -0.044074 -0.020388 0.02569 14.40949 0.32326 -0.000427 0.001436 -0.021744 2.17100 1.34581 0.32752 -0.006293 -0.022719 -0.022086 1.24113 15.45197 0.17143 -0.004839 0.011569 0.008388 7.41609 1.86995 4.34885 -0.005203 0.021483 -0.002207 7.53638 14.29977 3.84526 0.006395 -0.024627 -0.001133 7.05411 2.89941 3.20642 -0.015813 -0.024583 0.011526 7.06458 13.14332 2.86180 0.013754 -0.006232 0.001837 5.97590 0.01279 7.44827 -0.024451 0.005250 0.017077 4.44218 -0.17267 7.31518 -0.020319 0.021162 0.007398 ----------------------------------------------------------------------------------- total drift: 0.036484 -0.192697 -0.067521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5692578766 eV energy without entropy= -680.5692578766 energy(sigma->0) = -680.56925788 d Force = 0.7073348E-02[ 0.412E-02, 0.100E-01] d Energy = 0.7519812E-02-0.446E-03 d Force =-0.7629851E+01[-0.763E+01,-0.763E+01] d Ewald =-0.7629810E+01-0.412E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007520 1 .order -0.007073 -0.010026 -0.004121 (g-gl).g = 0.212E-01 g.g = 0.348E-01 gl.gl = 0.320E-01 g(Force) = 0.348E-01 g(Stress)= 0.000E+00 ortho = 0.436E-02 gamma = 0.66279 trial = 0.26622 opt step = 0.37907 (harmonic = 0.45197) maximal distance =0.01214870 next E = -680.570165 (d E = -0.00843) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7761461E-03 (-0.3056010E-01) number of electron 559.9999915 magnetization augmentation part 34.7784311 magnetization free energy = -0.671082923716E+03 energy without entropy= -0.671082923716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7149205E-03 (-0.8264497E-03) number of electron 559.9999915 magnetization augmentation part 34.7775946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.671083638637E+03 energy without entropy= -0.671083638637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3771079E-04 (-0.2267002E-04) number of electron 559.9999915 magnetization augmentation part 34.7775946 magnetization free energy = -0.671083600926E+03 energy without entropy= -0.671083600926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0565 2 -39.1308 3 -38.5008 4 -38.7971 5 -38.4640 6 -38.6354 7 -38.8208 8 -38.6505 9 -42.8987 10 -42.7137 11 -43.2110 12 -43.3627 13 -43.7641 14 -43.5266 15 -43.4506 16 -43.3608 17 -98.3622 18 -98.2893 19 -98.2639 20 -98.5531 21 -98.9799 22 -98.3407 23 -98.0729 24 -97.8579 25 -97.5472 26 -96.9778 27 -96.8429 28 -97.3551 29 -96.7963 30 -96.5499 31 -97.6724 32 -97.2035 33 -78.0923 34 -77.9079 35 -77.8820 36 -78.0446 37 -78.2377 38 -77.6866 39 -77.6762 40 -77.9035 41 -77.6025 42 -78.3468 43 -78.0817 44 -78.4971 45 -78.0493 46 -78.0386 47 -77.6520 48 -77.9603 49 -79.5609 50 -79.9825 51 -78.9602 52 -78.5278 53 -78.7021 54 -79.2275 55 -78.7929 56 -78.2582 57 -78.7236 58 -78.9833 59 -79.5802 60 -77.7985 61 -77.5504 62 -78.6753 63 -77.5250 64 -78.4456 65 -78.0550 66 -78.6614 67 -78.0921 68 -77.4945 69 -77.5390 70 -78.0306 71 -77.4514 72 -78.5658 73 -78.0065 74 -77.5846 75 -77.4249 76 -77.8511 77 -78.9223 78 -78.6617 79 -79.0063 80 -79.0811 81 -79.2993 82 -77.9044 83 -78.5308 84 -78.4760 85 -78.6120 86 -78.7522 87 -42.4594 88 -43.3037 89 -43.2679 90 -43.6748 91 -42.3675 92 -42.3668 93 -42.2976 94 -41.4102 95 -41.9564 96 -41.9347 97 -42.0288 98 -43.1461 99 -42.0684 100 -41.8723 101 -41.8816 102 -41.6434 103 -42.3692 104 -42.6075 105 -41.8251 106 -42.4353 107 -42.7521 108 -43.1052 109 -41.4640 110 -42.0232 111 -41.8489 112 -42.2980 113 -42.1055 114 -42.2879 115 -41.9150 116 -41.8774 117 -42.1226 118 -42.3343 119 -42.6425 120 -43.0648 121 -41.2834 122 -42.6236 123 -41.5506 124 -40.8085 125 -41.8927 126 -42.1342 127 -41.7097 128 -41.6280 129 -42.3995 130 -42.2134 E-fermi : -3.4926 XC(G=0): -4.1811 alpha+bet : -3.3226 Fermi energy: -3.4926086793 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8545 2.00000 2 -31.7904 2.00000 3 -31.5525 2.00000 4 -31.5202 2.00000 5 -31.3841 2.00000 6 -31.3495 2.00000 7 -31.2527 2.00000 8 -31.2028 2.00000 9 -27.3801 2.00000 10 -26.9172 2.00000 11 -26.7328 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311 3.5891 0.00000 312 3.6101 0.00000 313 3.6322 0.00000 314 3.6603 0.00000 315 3.6892 0.00000 316 3.7178 0.00000 317 3.7606 0.00000 318 3.7670 0.00000 319 3.8155 0.00000 320 3.8627 0.00000 321 3.8715 0.00000 322 3.9372 0.00000 323 3.9616 0.00000 324 4.0324 0.00000 325 4.0644 0.00000 326 4.0752 0.00000 327 4.0910 0.00000 328 4.1314 0.00000 329 4.1466 0.00000 330 4.2029 0.00000 331 4.2277 0.00000 332 4.2459 0.00000 333 4.2841 0.00000 334 4.3165 0.00000 335 4.3210 0.00000 336 4.3530 0.00000 337 4.3808 0.00000 338 4.3952 0.00000 339 4.4126 0.00000 340 4.4346 0.00000 341 4.4669 0.00000 342 4.4897 0.00000 343 4.5072 0.00000 344 4.5226 0.00000 345 4.5394 0.00000 346 4.5734 0.00000 347 4.5868 0.00000 348 4.6155 0.00000 349 4.6483 0.00000 350 4.6638 0.00000 351 4.6930 0.00000 352 4.7120 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8545 2.00000 2 -31.7904 2.00000 3 -31.5525 2.00000 4 -31.5202 2.00000 5 -31.3841 2.00000 6 -31.3495 2.00000 7 -31.2527 2.00000 8 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7.45352 2.69470 0.041498 0.012921 0.033496 4.49898 4.45484 1.18771 -0.019743 0.019520 -0.018977 3.47300 11.89996 1.93954 0.013673 -0.030136 0.025492 8.56497 4.71011 1.44661 0.009872 0.077706 0.026881 8.53716 9.95148 1.41096 -0.017470 -0.021311 -0.002695 1.32882 5.37912 1.81744 -0.021705 -0.026048 0.048711 0.54320 11.78377 1.25236 -0.007979 -0.041434 0.024284 9.26929 7.05440 1.69942 -0.038904 -0.062513 -0.053622 1.32559 9.52916 1.75362 0.023411 -0.047823 -0.004331 4.13721 2.00907 0.88038 -0.022439 -0.002501 -0.058959 3.66357 14.23950 1.67718 0.014967 0.017778 0.001421 6.26989 2.97533 1.71064 0.062437 0.000199 -0.010586 5.75149 12.87859 1.73188 -0.009444 0.020746 0.045564 9.25986 5.55135 3.62167 0.000624 -0.068599 -0.030362 0.08326 10.75515 3.40987 -0.055737 0.022651 0.066231 4.27275 2.92498 3.12968 0.012066 0.075612 -0.051596 4.42805 13.23091 3.75754 0.027058 -0.035761 -0.057578 8.28633 1.47045 0.25309 -0.009946 -0.009412 0.002003 4.84086 -1.50796 9.96622 -0.036919 0.007441 -0.017448 0.82189 2.90872 4.27353 -0.004466 -0.030772 -0.008375 1.05921 13.40429 4.08883 -0.001644 -0.003222 0.010588 6.81959 6.65136 0.29758 -0.022181 -0.011449 0.046187 5.30872 8.83225 0.57638 -0.050466 -0.015247 -0.012987 1.42178 0.89141 -0.11212 0.029684 0.061173 0.038156 0.99553 14.44913 0.27572 0.009007 -0.032022 0.015557 7.50903 2.82408 4.09115 0.000565 0.023376 0.001267 7.74490 13.37984 3.55730 -0.007860 0.030015 0.039749 5.13471 0.16725 7.93339 0.016725 0.008598 0.008770 -0.29899 7.59851 8.35925 -0.017851 0.016128 -0.013305 0.49610 6.35017 8.96332 0.021262 -0.083642 0.023474 3.66507 7.89436 -0.11178 -0.007693 0.037439 0.051075 3.12117 6.42451 -0.29681 -0.000386 0.031246 0.015156 6.65223 10.66413 4.66219 0.003257 -0.011555 0.011276 6.74034 5.54136 5.28254 0.006545 -0.005626 0.008058 7.52391 10.35137 5.95974 0.011188 0.009829 -0.017281 7.28561 5.43935 6.86701 -0.017292 -0.003031 -0.020243 2.48605 15.07106 8.35155 -0.017902 -0.035651 -0.020173 2.46892 0.76576 9.73613 0.024870 -0.052279 -0.021905 1.32688 14.90609 9.34400 -0.013262 0.022625 0.006089 3.60736 1.84249 10.07941 -0.072894 0.021201 -0.026333 7.74932 11.36329 9.57439 -0.004092 0.033465 -0.005909 7.92348 5.03331 8.74189 0.004844 0.000787 -0.017515 6.41205 10.50156 9.72629 -0.021017 -0.010577 -0.008500 6.36723 5.28750 8.79823 -0.033295 -0.007159 0.015285 0.25324 10.14063 6.14903 0.013854 0.019078 -0.001199 0.81787 6.09351 5.92552 0.003286 0.029862 -0.030967 0.24887 11.40342 7.04864 0.006288 0.013918 0.016905 1.20401 4.95689 6.93758 -0.000472 -0.002522 0.009651 3.67992 8.23447 3.12673 0.007800 0.049129 0.024182 4.00267 6.83635 2.58386 -0.001196 -0.051488 -0.011107 7.62247 1.93592 0.80829 0.012196 -0.002728 0.000111 7.75637 0.90835 -0.33549 0.013980 0.029961 -0.020991 5.07111 -0.80725 9.26940 0.021643 -0.003199 -0.014666 3.84807 -1.48724 9.96409 -0.008927 -0.035407 0.025070 1.43578 2.58888 4.99137 -0.014470 0.019760 -0.009217 1.71927 13.65565 4.79704 0.002112 0.003372 -0.012138 0.65154 2.09529 3.72600 -0.018761 -0.007426 -0.010839 0.78490 14.32113 3.74247 -0.008897 0.008851 -0.017661 6.23413 7.46444 0.39930 0.034199 -0.023203 -0.006747 5.28665 9.09387 1.53993 -0.048721 -0.011670 0.026530 7.72651 6.97095 0.51878 0.008753 -0.009191 0.013004 5.77930 9.57826 0.15782 -0.053171 -0.009865 -0.045651 0.57960 1.31674 0.18228 0.032672 -0.040925 -0.018079 0.02576 14.40850 0.32137 0.009228 0.001727 -0.021890 2.17156 1.34541 0.32722 -0.030032 -0.038088 -0.037560 1.24122 15.45178 0.17101 -0.007222 0.006890 0.008689 7.41604 1.87001 4.34942 -0.006195 0.017596 -0.002355 7.53610 14.30027 3.84577 0.011214 -0.049123 -0.009512 7.05374 2.89953 3.20687 -0.012010 -0.026825 0.019081 7.06430 13.14375 2.86212 0.006847 -0.010301 -0.005788 5.97464 0.01339 7.44783 -0.024423 0.005570 0.017480 4.44101 -0.17253 7.31542 -0.022879 0.019814 0.004451 ----------------------------------------------------------------------------------- total drift: 0.041578 -0.161175 -0.032658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5709012851 eV energy without entropy= -680.5709012851 energy(sigma->0) = -680.57090129 d Force = 0.1455960E-02[ 0.117E-02, 0.175E-02] d Energy = 0.1643408E-02-0.187E-03 d Force =-0.3233696E+01[-0.323E+01,-0.323E+01] d Ewald =-0.3233693E+01-0.307E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2317146E-02 (-0.1197908E+00) number of electron 559.9999915 magnetization augmentation part 34.7795917 magnetization free energy = -0.671081321491E+03 energy without entropy= -0.671081321491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2540571E-02 (-0.2986125E-02) number of electron 559.9999915 magnetization augmentation part 34.7782423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 1.0253 free energy = -0.671083862062E+03 energy without entropy= -0.671083862062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1652932E-03 (-0.8581926E-04) number of electron 559.9999915 magnetization augmentation part 34.7791861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 1.0369 1.9864 free energy = -0.671083696768E+03 energy without entropy= -0.671083696768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9363648E-06 (-0.5835145E-04) number of electron 559.9999915 magnetization augmentation part 34.7791861 magnetization free energy = -0.671083695832E+03 energy without entropy= -0.671083695832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0607 2 -39.1348 3 -38.5000 4 -38.7941 5 -38.4646 6 -38.6311 7 -38.8217 8 -38.6508 9 -42.9031 10 -42.7189 11 -43.2040 12 -43.3653 13 -43.7634 14 -43.5388 15 -43.4603 16 -43.3601 17 -98.3569 18 -98.2778 19 -98.2612 20 -98.5617 21 -98.9730 22 -98.3346 23 -98.0780 24 -97.8525 25 -97.5523 26 -96.9829 27 -96.8382 28 -97.3578 29 -96.7980 30 -96.5517 31 -97.6784 32 -97.2078 33 -78.0891 34 -77.9042 35 -77.8864 36 -78.0371 37 -78.2292 38 -77.6644 39 -77.6583 40 -77.9010 41 -77.6080 42 -78.3604 43 -78.0905 44 -78.5029 45 -78.0593 46 -78.0476 47 -77.6423 48 -77.9625 49 -79.5672 50 -79.9762 51 -78.9630 52 -78.5307 53 -78.6980 54 -79.2236 55 -78.7977 56 -78.2554 57 -78.7282 58 -78.9854 59 -79.5860 60 -77.8112 61 -77.5455 62 -78.6841 63 -77.5334 64 -78.4368 65 -78.0419 66 -78.6601 67 -78.0887 68 -77.4952 69 -77.5310 70 -78.0344 71 -77.4623 72 -78.5672 73 -78.0027 74 -77.5762 75 -77.4191 76 -77.8492 77 -78.9248 78 -78.6622 79 -79.0033 80 -79.0913 81 -79.3117 82 -77.9031 83 -78.5221 84 -78.4778 85 -78.6152 86 -78.7477 87 -42.4642 88 -43.3154 89 -43.2492 90 -43.6533 91 -42.3678 92 -42.3689 93 -42.2997 94 -41.4113 95 -41.9559 96 -41.9333 97 -42.0369 98 -43.1023 99 -42.0682 100 -41.8683 101 -41.8885 102 -41.6425 103 -42.3645 104 -42.6131 105 -41.8369 106 -42.4347 107 -42.7613 108 -43.1084 109 -41.4595 110 -42.0158 111 -41.8549 112 -42.3015 113 -42.0976 114 -42.2972 115 -41.9145 116 -41.8641 117 -42.1227 118 -42.3468 119 -42.6511 120 -43.0818 121 -41.2897 122 -42.6126 123 -41.5362 124 -40.8001 125 -41.8967 126 -42.1221 127 -41.7082 128 -41.6389 129 -42.3968 130 -42.2103 E-fermi : -3.4925 XC(G=0): -4.1798 alpha+bet : -3.3226 Fermi energy: -3.4924789676 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8586 2.00000 2 -31.7946 2.00000 3 -31.5534 2.00000 4 -31.5174 2.00000 5 -31.3844 2.00000 6 -31.3454 2.00000 7 -31.2518 2.00000 8 -31.2033 2.00000 9 -27.3961 2.00000 10 -26.9143 2.00000 11 -26.7389 2.00000 12 -26.7073 2.00000 13 -26.6617 2.00000 14 -26.6129 2.00000 15 -26.3938 2.00000 16 -26.2724 2.00000 17 -24.6010 2.00000 18 -24.2169 2.00000 19 -24.1366 2.00000 20 -24.0137 2.00000 21 -23.8752 2.00000 22 -23.7091 2.00000 23 -23.7033 2.00000 24 -23.6409 2.00000 25 -23.5587 2.00000 26 -23.5453 2.00000 27 -23.4348 2.00000 28 -23.4294 2.00000 29 -23.3854 2.00000 30 -23.3358 2.00000 31 -23.3078 2.00000 32 -23.2748 2.00000 33 -23.1828 2.00000 34 -23.1649 2.00000 35 -23.1581 2.00000 36 -23.1154 2.00000 37 -23.0957 2.00000 38 -22.8844 2.00000 39 -22.8621 2.00000 40 -22.8004 2.00000 41 -22.7482 2.00000 42 -22.6969 2.00000 43 -22.5858 2.00000 44 -22.5818 2.00000 45 -22.5672 2.00000 46 -22.5609 2.00000 47 -22.5475 2.00000 48 -22.4940 2.00000 49 -22.4904 2.00000 50 -22.4756 2.00000 51 -22.4641 2.00000 52 -22.4510 2.00000 53 -22.4164 2.00000 54 -22.3992 2.00000 55 -22.3186 2.00000 56 -22.3047 2.00000 57 -22.2726 2.00000 58 -22.2619 2.00000 59 -22.2053 2.00000 60 -22.0741 2.00000 61 -21.9735 2.00000 62 -21.7663 2.00000 63 -17.3772 2.00000 64 -17.1755 2.00000 65 -17.0451 2.00000 66 -16.8910 2.00000 67 -16.6601 2.00000 68 -16.4576 2.00000 69 -16.3932 2.00000 70 -16.2152 2.00000 71 -15.4245 2.00000 72 -15.3498 2.00000 73 -15.3336 2.00000 74 -15.3123 2.00000 75 -15.2966 2.00000 76 -15.2333 2.00000 77 -15.1315 2.00000 78 -15.0871 2.00000 79 -15.0420 2.00000 80 -15.0367 2.00000 81 -15.0148 2.00000 82 -15.0127 2.00000 83 -14.9652 2.00000 84 -14.9268 2.00000 85 -14.8654 2.00000 86 -14.8583 2.00000 87 -14.8487 2.00000 88 -14.8323 2.00000 89 -14.8113 2.00000 90 -14.7781 2.00000 91 -14.7607 2.00000 92 -14.7487 2.00000 93 -14.6910 2.00000 94 -14.6669 2.00000 95 -13.0438 2.00000 96 -12.8708 2.00000 97 -12.6489 2.00000 98 -12.6408 2.00000 99 -12.4797 2.00000 100 -12.3648 2.00000 101 -12.3370 2.00000 102 -12.2163 2.00000 103 -12.0014 2.00000 104 -11.8229 2.00000 105 -11.8029 2.00000 106 -11.7068 2.00000 107 -11.6239 2.00000 108 -11.5628 2.00000 109 -11.5587 2.00000 110 -11.5138 2.00000 111 -11.4061 2.00000 112 -11.3582 2.00000 113 -11.2490 2.00000 114 -11.2079 2.00000 115 -11.1236 2.00000 116 -11.0678 2.00000 117 -11.0124 2.00000 118 -10.9994 2.00000 119 -10.9659 2.00000 120 -10.9210 2.00000 121 -10.8930 2.00000 122 -10.7979 2.00000 123 -10.7691 2.00000 124 -10.5695 2.00000 125 -10.5224 2.00000 126 -10.4547 2.00000 127 -10.3639 2.00000 128 -10.3246 2.00000 129 -10.2819 2.00000 130 -10.2453 2.00000 131 -10.1746 2.00000 132 -10.0567 2.00000 133 -10.0021 2.00000 134 -9.9408 2.00000 135 -9.9308 2.00000 136 -9.7896 2.00000 137 -9.7687 2.00000 138 -9.6903 2.00000 139 -9.6548 2.00000 140 -9.6179 2.00000 141 -9.4883 2.00000 142 -9.4482 2.00000 143 -9.3681 2.00000 144 -9.3474 2.00000 145 -9.3254 2.00000 146 -9.3148 2.00000 147 -9.2762 2.00000 148 -9.2295 2.00000 149 -9.1605 2.00000 150 -9.1034 2.00000 151 -9.0937 2.00000 152 -9.0830 2.00000 153 -9.0651 2.00000 154 -8.9389 2.00000 155 -8.9010 2.00000 156 -8.8731 2.00000 157 -8.7516 2.00000 158 -8.5540 2.00000 159 -8.5290 2.00000 160 -8.4401 2.00000 161 -8.2878 2.00000 162 -8.2014 2.00000 163 -8.1736 2.00000 164 -8.0966 2.00000 165 -8.0749 2.00000 166 -7.8481 2.00000 167 -7.6885 2.00000 168 -7.6183 2.00000 169 -7.5445 2.00000 170 -7.4668 2.00000 171 -7.3525 2.00000 172 -7.2284 2.00000 173 -7.2214 2.00000 174 -7.1730 2.00000 175 -7.1016 2.00000 176 -7.0502 2.00000 177 -7.0252 2.00000 178 -7.0137 2.00000 179 -6.9814 2.00000 180 -6.9262 2.00000 181 -6.8947 2.00000 182 -6.8654 2.00000 183 -6.8457 2.00000 184 -6.7909 2.00000 185 -6.7438 2.00000 186 -6.7276 2.00000 187 -6.6805 2.00000 188 -6.6798 2.00000 189 -6.6096 2.00000 190 -6.5975 2.00000 191 -6.5754 2.00000 192 -6.5633 2.00000 193 -6.5158 2.00000 194 -6.4833 2.00000 195 -6.4693 2.00000 196 -6.4551 2.00000 197 -6.4315 2.00000 198 -6.4024 2.00000 199 -6.3676 2.00000 200 -6.3529 2.00000 201 -6.3329 2.00000 202 -6.3236 2.00000 203 -6.2608 2.00000 204 -6.2276 2.00000 205 -6.2082 2.00000 206 -6.1867 2.00000 207 -6.1534 2.00000 208 -6.1435 2.00000 209 -6.0931 2.00000 210 -6.0665 2.00000 211 -6.0408 2.00000 212 -6.0001 2.00000 213 -5.9939 2.00000 214 -5.9822 2.00000 215 -5.9629 2.00000 216 -5.9608 2.00000 217 -5.9159 2.00000 218 -5.9007 2.00000 219 -5.8113 2.00000 220 -5.7437 2.00000 221 -5.7252 2.00000 222 -5.7102 2.00000 223 -5.6882 2.00000 224 -5.6727 2.00000 225 -5.6349 2.00000 226 -5.6102 2.00000 227 -5.5881 2.00000 228 -5.5737 2.00000 229 -5.5486 2.00000 230 -5.4974 2.00000 231 -5.4733 2.00000 232 -5.4559 2.00000 233 -5.4119 2.00000 234 -5.3201 2.00000 235 -5.2742 2.00000 236 -5.2368 2.00000 237 -5.1820 2.00000 238 -5.1558 2.00000 239 -5.1192 2.00000 240 -5.1056 2.00000 241 -5.0774 2.00000 242 -5.0368 2.00000 243 -4.9363 2.00000 244 -4.9311 2.00000 245 -4.8904 2.00000 246 -4.8599 2.00000 247 -4.8522 2.00000 248 -4.7665 2.00000 249 -4.7532 2.00000 250 -4.7379 2.00000 251 -4.6577 2.00000 252 -4.6414 2.00000 253 -4.6194 2.00000 254 -4.5756 2.00000 255 -4.5663 2.00000 256 -4.5496 2.00000 257 -4.5451 2.00000 258 -4.5332 2.00000 259 -4.5253 2.00000 260 -4.4777 2.00000 261 -4.4617 2.00000 262 -4.4444 2.00000 263 -4.4377 2.00000 264 -4.3928 2.00000 265 -4.3638 2.00000 266 -4.3500 2.00000 267 -4.3358 2.00000 268 -4.3104 2.00000 269 -4.2632 2.00000 270 -4.2288 2.00000 271 -4.2121 2.00000 272 -4.1759 2.00000 273 -4.1672 2.00000 274 -4.1162 2.00000 275 -4.1015 2.00000 276 -4.0588 2.00000 277 -4.0287 2.00000 278 -3.9519 2.00000 279 -3.9227 2.00000 280 -3.8293 2.00000 281 0.6611 0.00000 282 1.0369 0.00000 283 1.5038 0.00000 284 1.6125 0.00000 285 1.7301 0.00000 286 1.8947 0.00000 287 2.0285 0.00000 288 2.3602 0.00000 289 2.4266 0.00000 290 2.6437 0.00000 291 2.6728 0.00000 292 2.8075 0.00000 293 2.8545 0.00000 294 2.8815 0.00000 295 2.9394 0.00000 296 2.9974 0.00000 297 3.0603 0.00000 298 3.1145 0.00000 299 3.1625 0.00000 300 3.1989 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21304 8.33001 3.84122 0.016326 -0.003633 -0.007663 5.30429 7.87936 6.45613 0.022599 0.017436 0.014245 5.66277 13.14483 5.95974 -0.009550 -0.032026 -0.007036 5.72449 2.83803 6.55098 -0.013832 0.007119 0.012158 0.10901 0.00859 6.17608 -0.013273 -0.008304 0.006620 3.80802 0.18028 3.56751 -0.002017 -0.011791 0.004007 2.86039 4.89253 4.21144 -0.007809 0.014387 -0.004749 2.76856 11.00479 4.54501 0.003663 0.006681 0.006597 8.99213 12.21931 4.72629 0.017352 -0.037019 -0.042236 8.86947 4.00348 5.08553 0.048949 0.058865 0.007026 1.93855 13.15506 1.42566 -0.031864 -0.002061 0.001690 1.69726 2.86419 8.56695 0.034675 0.013296 0.005433 1.65196 7.61530 1.47868 -0.074176 -0.000658 -0.087414 2.19140 8.11619 8.06679 0.044139 -0.000978 -0.018841 6.52149 4.97358 1.39780 0.027417 0.028873 -0.033185 5.76265 12.85505 9.49160 -0.014651 0.036431 -0.017030 8.51215 13.39887 7.87607 -0.017553 0.085571 0.136390 8.72211 2.56704 8.13444 -0.187999 -0.028481 0.188381 4.18361 10.48790 8.20884 0.069491 0.097412 -0.079477 3.72581 5.34539 8.11887 0.052916 -0.171512 -0.042319 -0.09981 5.61085 2.15632 0.139925 0.105658 0.020803 0.17946 10.50017 1.92561 0.164856 0.136409 0.018920 4.71355 3.04639 1.71958 -0.081219 -0.148300 0.180905 4.40503 13.05172 2.28687 -0.144819 0.037551 -0.000654 2.01744 7.98171 5.69109 -0.001046 -0.003731 0.022221 8.24925 8.63964 6.91951 0.004894 0.030789 0.000118 2.88478 14.51803 6.34597 0.018602 0.010098 0.015812 2.68491 2.08582 6.47898 -0.001005 0.002854 -0.013450 6.65966 0.01658 5.06887 0.011662 0.008033 0.001132 0.65717 0.09233 3.11632 -0.017373 0.006340 -0.007380 5.90179 6.09813 3.47013 -0.008349 0.001597 0.010092 5.29123 9.50520 3.62259 -0.005360 -0.014317 -0.033754 4.22380 11.85153 8.84383 -0.022968 0.038847 0.010638 4.68406 4.65576 8.98880 -0.035830 0.037009 0.013269 8.90699 12.04122 8.34031 0.025605 -0.055596 0.012864 9.38551 3.84064 8.64047 0.027812 0.065809 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-0.002694 ----------------------------------------------------------------------------------- total drift: 0.058246 -0.095360 -0.036876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5714407190 eV energy without entropy= -680.5714407190 energy(sigma->0) = -680.57144072 d Force = 0.2355804E-03[-0.186E-02, 0.233E-02] d Energy = 0.5394339E-03-0.304E-03 d Force =-0.6466230E+01[-0.647E+01,-0.647E+01] d Ewald =-0.6466203E+01-0.268E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2146151E-04 (-0.2357851E-01) number of electron 559.9999915 magnetization augmentation part 34.7790337 magnetization free energy = -0.671083675307E+03 energy without entropy= -0.671083675307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5259745E-03 (-0.5735226E-03) number of electron 559.9999915 magnetization augmentation part 34.7794694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 0.9804 free energy = -0.671084201281E+03 energy without entropy= -0.671084201281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2211973E-04 (-0.1355501E-04) number of electron 559.9999915 magnetization augmentation part 34.7794694 magnetization free energy = -0.671084179162E+03 energy without entropy= -0.671084179162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0608 2 -39.1357 3 -38.4999 4 -38.7943 5 -38.4641 6 -38.6314 7 -38.8223 8 -38.6508 9 -42.9026 10 -42.7179 11 -43.2036 12 -43.3641 13 -43.7629 14 -43.5381 15 -43.4600 16 -43.3603 17 -98.3581 18 -98.2804 19 -98.2637 20 -98.5597 21 -98.9761 22 -98.3361 23 -98.0775 24 -97.8542 25 -97.5524 26 -96.9832 27 -96.8391 28 -97.3565 29 -96.7972 30 -96.5501 31 -97.6786 32 -97.2089 33 -78.0905 34 -77.9073 35 -77.8836 36 -78.0401 37 -78.2323 38 -77.6717 39 -77.6652 40 -77.8990 41 -77.6067 42 -78.3574 43 -78.0883 44 -78.5004 45 -78.0539 46 -78.0412 47 -77.6486 48 -77.9630 49 -79.5662 50 -79.9766 51 -78.9637 52 -78.5307 53 -78.6977 54 -79.2211 55 -78.7968 56 -78.2562 57 -78.7274 58 -78.9855 59 -79.5859 60 -77.8076 61 -77.5478 62 -78.6804 63 -77.5282 64 -78.4415 65 -78.0445 66 -78.6607 67 -78.0900 68 -77.4973 69 -77.5335 70 -78.0350 71 -77.4555 72 -78.5670 73 -78.0039 74 -77.5801 75 -77.4212 76 -77.8507 77 -78.9230 78 -78.6617 79 -79.0039 80 -79.0899 81 -79.3130 82 -77.9037 83 -78.5235 84 -78.4782 85 -78.6138 86 -78.7490 87 -42.4652 88 -43.3092 89 -43.2527 90 -43.6618 91 -42.3698 92 -42.3705 93 -42.3013 94 -41.4116 95 -41.9539 96 -41.9310 97 -42.0276 98 -43.1182 99 -42.0709 100 -41.8687 101 -41.8872 102 -41.6420 103 -42.3694 104 -42.6117 105 -41.8326 106 -42.4358 107 -42.7604 108 -43.1108 109 -41.4630 110 -42.0201 111 -41.8517 112 -42.2989 113 -42.1011 114 -42.2916 115 -41.9148 116 -41.8691 117 -42.1289 118 -42.3487 119 -42.6488 120 -43.0858 121 -41.2869 122 -42.6149 123 -41.5447 124 -40.8017 125 -41.8958 126 -42.1291 127 -41.7115 128 -41.6349 129 -42.3983 130 -42.2092 E-fermi : -3.4942 XC(G=0): -4.1795 alpha+bet : -3.3226 Fermi energy: -3.4942046693 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8594 2.00000 2 -31.7947 2.00000 3 -31.5540 2.00000 4 -31.5175 2.00000 5 -31.3844 2.00000 6 -31.3456 2.00000 7 -31.2517 2.00000 8 -31.2028 2.00000 9 -27.3890 2.00000 10 -26.9175 2.00000 11 -26.7335 2.00000 12 -26.7056 2.00000 13 -26.6589 2.00000 14 -26.6111 2.00000 15 -26.3984 2.00000 16 -26.2694 2.00000 17 -24.6042 2.00000 18 -24.2176 2.00000 19 -24.1345 2.00000 20 -24.0159 2.00000 21 -23.8768 2.00000 22 -23.7091 2.00000 23 -23.7031 2.00000 24 -23.6418 2.00000 25 -23.5591 2.00000 26 -23.5455 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0.499E+01 0.185E+01 0.523E+01 -.346E-04 -.449E-04 0.977E-03 -.619E+02 0.784E+01 -.438E+02 0.689E+02 -.900E+01 0.399E+02 -.703E+01 0.117E+01 0.389E+01 -.300E-03 0.393E-03 -.117E-02 0.506E+02 0.182E+02 -.233E+02 -.563E+02 -.208E+02 0.185E+02 0.565E+01 0.259E+01 0.482E+01 -.285E-03 0.755E-03 0.314E-03 ----------------------------------------------------------------------------------------------- 0.438E+02 0.125E+02 -.151E+00 0.647E-12 0.227E-12 0.425E-11 -.437E+02 -.126E+02 -.429E-02 -.550E-01 -.236E-01 0.167E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21250 8.33030 3.84126 0.015998 -0.002736 -0.009147 5.30429 7.87928 6.45611 0.022268 0.017182 0.015568 5.66292 13.14484 5.95953 -0.007344 -0.031366 -0.006404 5.72449 2.83764 6.55076 -0.014103 0.006635 0.011915 0.10903 0.00849 6.17610 -0.012517 -0.008727 0.004307 3.80808 0.18033 3.56734 -0.001868 -0.012534 0.003471 2.86056 4.89266 4.21134 -0.007173 0.016322 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0.000349 2.88516 14.51776 6.34601 0.016650 0.010397 0.014680 2.68481 2.08536 6.47941 -0.000363 0.004545 -0.015582 6.65980 0.01627 5.06832 0.011528 0.010131 0.002569 0.65734 0.09256 3.11630 -0.017668 0.005674 -0.007022 5.90179 6.09831 3.47021 -0.008139 0.000673 0.008447 5.29053 9.50500 3.62305 -0.002433 -0.013504 -0.035227 4.22420 11.85191 8.84399 -0.030173 0.030528 0.003253 4.68371 4.65603 8.98842 -0.018531 0.022947 0.028497 8.90686 12.04055 8.34005 0.023628 -0.031243 0.017976 9.38572 3.84045 8.64021 0.015876 0.055216 -0.000441 7.05054 13.62627 8.23856 0.024070 -0.006176 0.034216 7.40718 2.34062 8.71208 0.105195 0.037542 -0.071791 9.32072 14.46236 8.46886 -0.050334 -0.046323 -0.032067 0.13121 1.50786 8.47475 0.009352 0.008529 -0.038560 5.21396 9.61393 8.81301 -0.004990 -0.047639 0.021484 3.59364 6.79888 8.48695 -0.046839 0.039341 0.000264 2.81585 9.90944 8.46634 0.030521 0.008817 0.002390 2.34193 4.73741 8.32517 0.015419 0.083555 -0.031478 8.58503 13.46490 6.37644 0.023387 -0.004772 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8.79833 -0.035530 -0.011132 0.016890 0.25255 10.14074 6.14997 0.018144 0.036524 -0.002319 0.81773 6.09346 5.92560 0.003877 0.035831 -0.031442 0.24922 11.40413 7.04851 0.004041 0.017996 0.029567 1.20427 4.95719 6.93797 -0.002187 -0.002129 0.006871 3.67949 8.23432 3.12756 0.009297 0.047800 0.024556 4.00229 6.83584 2.58471 -0.007301 -0.044548 -0.008506 7.62254 1.93569 0.80820 0.020417 -0.007782 -0.004869 7.75637 0.91118 -0.33841 0.024134 0.038459 -0.014783 5.07065 -0.80731 9.26941 0.023797 0.000907 -0.021025 3.84783 -1.48727 9.96411 -0.015035 -0.036372 0.023942 1.43552 2.58860 4.99205 -0.021558 0.023566 -0.018659 1.71933 13.65546 4.79607 0.016110 0.008178 0.003315 0.65155 2.09484 3.72628 -0.019537 -0.006428 -0.009846 0.78463 14.32170 3.74230 -0.003977 -0.005337 -0.013079 6.23442 7.46497 0.39896 0.046436 -0.046301 -0.008487 5.28546 9.09364 1.53915 -0.049139 -0.012863 0.025697 7.72670 6.97137 0.52076 0.023624 -0.005341 0.014708 5.77335 9.57773 0.15482 -0.063072 -0.018230 -0.043039 0.58008 1.31664 0.18230 0.019667 -0.036915 -0.015177 0.02585 14.40741 0.31926 0.020671 0.001154 -0.023928 2.17219 1.34497 0.32689 -0.057080 -0.056029 -0.055278 1.24133 15.45158 0.17055 -0.010158 0.000036 0.008779 7.41600 1.87008 4.35005 -0.007338 0.011743 -0.001772 7.53580 14.30082 3.84635 0.017195 -0.078591 -0.019253 7.05333 2.89966 3.20738 -0.007487 -0.029875 0.028484 7.06398 13.14421 2.86247 -0.000304 -0.014720 -0.013618 5.97324 0.01406 7.44734 -0.025813 0.006388 0.018429 4.43971 -0.17238 7.31569 -0.027662 0.017389 -0.000147 ----------------------------------------------------------------------------------- total drift: 0.019020 -0.096391 0.011664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5717255062 eV energy without entropy= -680.5717255062 energy(sigma->0) = -680.57172551 d Force = 0.3369139E-03[-0.151E-03, 0.825E-03] d Energy = 0.2847872E-03 0.521E-04 d Force = 0.2869304E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2869301E+01 0.240E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1016705E-02 (-0.2466363E+00) number of electron 559.9999914 magnetization augmentation part 34.7828096 magnetization free energy = -0.671085217986E+03 energy without entropy= -0.671085217986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5352573E-02 (-0.6262228E-02) number of electron 559.9999914 magnetization augmentation part 34.7812284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 0.9212 free energy = -0.671090570559E+03 energy without entropy= -0.671090570559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3603579E-03 (-0.1611967E-03) number of electron 559.9999914 magnetization augmentation part 34.7823446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 1.0152 1.8692 free energy = -0.671090210201E+03 energy without entropy= -0.671090210201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2841161E-04 (-0.1532307E-03) number of electron 559.9999914 magnetization augmentation part 34.7835159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.1999 0.9123 0.9123 free energy = -0.671090181789E+03 energy without entropy= -0.671090181789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2141181E-04 (-0.2496667E-04) number of electron 559.9999914 magnetization augmentation part 34.7835159 magnetization free energy = -0.671090160378E+03 energy without entropy= -0.671090160378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0612 2 -39.1353 3 -38.5022 4 -38.7978 5 -38.4630 6 -38.6354 7 -38.8273 8 -38.6536 9 -42.9005 10 -42.7168 11 -43.2132 12 -43.3695 13 -43.7688 14 -43.5335 15 -43.4517 16 -43.3647 17 -98.3564 18 -98.2727 19 -98.2597 20 -98.5659 21 -98.9711 22 -98.3377 23 -98.0756 24 -97.8531 25 -97.5528 26 -96.9809 27 -96.8400 28 -97.3622 29 -96.7965 30 -96.5537 31 -97.6750 32 -97.2083 33 -78.0875 34 -77.9202 35 -77.8810 36 -78.0306 37 -78.2383 38 -77.6887 39 -77.6662 40 -77.8905 41 -77.6053 42 -78.3478 43 -78.0822 44 -78.5061 45 -78.0467 46 -78.0248 47 -77.6517 48 -77.9756 49 -79.5609 50 -79.9665 51 -78.9631 52 -78.5321 53 -78.7005 54 -79.2197 55 -78.7991 56 -78.2540 57 -78.7265 58 -78.9842 59 -79.5848 60 -77.7894 61 -77.5578 62 -78.6613 63 -77.5123 64 -78.4482 65 -78.0561 66 -78.6700 67 -78.1000 68 -77.4995 69 -77.5418 70 -78.0222 71 -77.4452 72 -78.5646 73 -78.0042 74 -77.5957 75 -77.4180 76 -77.8458 77 -78.9289 78 -78.6605 79 -79.0038 80 -79.0949 81 -79.3239 82 -77.9086 83 -78.5248 84 -78.4723 85 -78.6130 86 -78.7503 87 -42.4652 88 -43.2863 89 -43.2300 90 -43.6578 91 -42.3691 92 -42.3685 93 -42.3034 94 -41.4122 95 -41.9550 96 -41.9196 97 -42.0309 98 -43.1251 99 -42.0706 100 -41.8707 101 -41.8889 102 -41.6345 103 -42.3694 104 -42.6044 105 -41.8322 106 -42.4381 107 -42.7601 108 -43.1029 109 -41.4560 110 -42.0157 111 -41.8601 112 -42.3097 113 -42.0986 114 -42.3025 115 -41.9155 116 -41.8563 117 -42.1358 118 -42.3470 119 -42.6503 120 -43.0896 121 -41.3015 122 -42.6133 123 -41.5614 124 -40.7969 125 -41.8910 126 -42.1363 127 -41.7038 128 -41.6312 129 -42.4064 130 -42.2063 E-fermi : -3.4902 XC(G=0): -4.1791 alpha+bet : -3.3226 Fermi energy: -3.4902037894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8591 2.00000 2 -31.7951 2.00000 3 -31.5588 2.00000 4 -31.5211 2.00000 5 -31.3872 2.00000 6 -31.3496 2.00000 7 -31.2538 2.00000 8 -31.2017 2.00000 9 -27.4118 2.00000 10 -26.9134 2.00000 11 -26.7500 2.00000 12 -26.7108 2.00000 13 -26.6602 2.00000 14 -26.6175 2.00000 15 -26.3833 2.00000 16 -26.2816 2.00000 17 -24.5953 2.00000 18 -24.2120 2.00000 19 -24.1224 2.00000 20 -24.0187 2.00000 21 -23.8781 2.00000 22 -23.7079 2.00000 23 -23.7057 2.00000 24 -23.6427 2.00000 25 -23.5649 2.00000 26 -23.5447 2.00000 27 -23.4342 2.00000 28 -23.4309 2.00000 29 -23.3859 2.00000 30 -23.3344 2.00000 31 -23.3072 2.00000 32 -23.2769 2.00000 33 -23.1846 2.00000 34 -23.1664 2.00000 35 -23.1598 2.00000 36 -23.1170 2.00000 37 -23.0910 2.00000 38 -22.9098 2.00000 39 -22.8564 2.00000 40 -22.8062 2.00000 41 -22.7544 2.00000 42 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----------------------------------------------------------------------------------------------- 0.432E+02 0.122E+02 0.810E+00 0.441E-12 -.526E-12 0.302E-11 -.432E+02 -.123E+02 -.878E+00 0.330E-01 0.281E-02 0.336E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21434 8.32941 3.84100 0.017190 -0.003064 -0.007168 5.30463 7.87977 6.45640 0.021645 0.017092 0.009804 5.66236 13.14432 5.96006 -0.008751 -0.030407 -0.010662 5.72428 2.83890 6.55159 -0.009295 0.006821 0.009030 0.10877 0.00866 6.17613 -0.014997 -0.004965 0.008868 3.80788 0.18000 3.56789 -0.001602 -0.012187 0.007096 2.85995 4.89251 4.21156 -0.008381 0.013970 -0.003932 2.76824 11.00336 4.54540 0.001981 0.006086 0.007712 8.99186 12.21900 4.72611 0.014400 -0.027076 -0.034979 8.86989 4.00444 5.08587 0.046983 0.039878 0.013122 1.93815 13.15490 1.42695 -0.047090 -0.001882 -0.003167 1.69820 2.86432 8.56662 0.023029 0.013015 0.008190 1.65214 7.61536 1.47816 -0.059709 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4.00128 6.83397 2.58657 -0.014407 -0.020724 -0.001345 7.62301 1.93502 0.80790 0.018879 -0.005084 -0.001447 7.75674 0.91845 -0.34554 0.026137 0.037626 -0.012619 5.06991 -0.80745 9.26911 0.016784 0.006167 -0.026400 3.84704 -1.48791 9.96451 -0.035844 -0.031784 0.018469 1.43460 2.58831 4.99335 -0.025203 0.021976 -0.024598 1.71970 13.65513 4.79384 0.031929 0.014038 0.025349 0.65127 2.09368 3.72680 -0.021305 -0.008354 -0.008660 0.78394 14.32295 3.74171 0.003227 -0.031109 -0.001170 6.23579 7.46551 0.39804 0.038456 -0.052728 -0.005046 5.28192 9.09290 1.53767 -0.044453 -0.016280 0.005404 7.72752 6.97230 0.52567 0.021681 -0.007573 0.009738 5.75834 9.57621 0.14708 -0.070811 -0.031246 -0.027421 0.58153 1.31585 0.18210 -0.015500 -0.014358 -0.000620 0.02637 14.40486 0.31393 0.027347 0.001004 -0.022089 2.17281 1.34309 0.32528 -0.015854 -0.025339 -0.028111 1.24144 15.45110 0.16958 -0.013182 -0.020334 0.011485 7.41578 1.87041 4.35152 -0.005550 0.015623 -0.000777 7.53535 14.30094 3.84741 0.010153 -0.050189 -0.011204 7.05225 2.89952 3.20900 -0.006604 -0.026662 0.019665 7.06324 13.14510 2.86310 -0.000778 -0.013704 -0.008966 5.96954 0.01574 7.44647 0.001023 0.001203 0.002255 4.43621 -0.17177 7.31632 -0.018182 0.021271 0.006256 ----------------------------------------------------------------------------------- total drift: 0.030278 -0.070146 -0.034252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5788723824 eV energy without entropy= -680.5788723824 energy(sigma->0) = -680.57887238 d Force = 0.7251099E-02[ 0.470E-02, 0.980E-02] d Energy = 0.7146876E-02 0.104E-03 d Force =-0.1146656E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1146655E+02-0.901E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007147 1 .order -0.007251 -0.009800 -0.004703 (g-gl).g = 0.329E-01 g.g = 0.299E-01 gl.gl = 0.348E-01 g(Force) = 0.299E-01 g(Stress)= 0.000E+00 ortho = 0.151E-02 gamma = 0.94700 trial = 0.31290 opt step = 0.60159 (harmonic = 0.60159) maximal distance =0.01611816 next E = -680.581146 (d E = -0.00942) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3177037E-02 (-0.2088902E+00) number of electron 559.9999912 magnetization augmentation part 34.7865108 magnetization free energy = -0.671087004753E+03 energy without entropy= -0.671087004753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4543476E-02 (-0.5314724E-02) number of electron 559.9999912 magnetization augmentation part 34.7848187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 0.9385 free energy = -0.671091548229E+03 energy without entropy= -0.671091548229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2936330E-03 (-0.1353366E-03) number of electron 559.9999912 magnetization augmentation part 34.7858562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 1.0051 1.9144 free energy = -0.671091254596E+03 energy without entropy= -0.671091254596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6490009E-06 (-0.1268880E-03) number of electron 559.9999912 magnetization augmentation part 34.7869478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.2340 0.9254 0.9254 free energy = -0.671091253947E+03 energy without entropy= -0.671091253947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1619794E-04 (-0.2063522E-04) number of electron 559.9999912 magnetization augmentation part 34.7869478 magnetization free energy = -0.671091237749E+03 energy without entropy= -0.671091237749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0613 2 -39.1347 3 -38.5043 4 -38.8016 5 -38.4623 6 -38.6397 7 -38.8326 8 -38.6565 9 -42.8990 10 -42.7157 11 -43.2224 12 -43.3753 13 -43.7733 14 -43.5296 15 -43.4437 16 -43.3690 17 -98.3547 18 -98.2664 19 -98.2559 20 -98.5721 21 -98.9658 22 -98.3384 23 -98.0731 24 -97.8529 25 -97.5531 26 -96.9785 27 -96.8409 28 -97.3681 29 -96.7960 30 -96.5571 31 -97.6719 32 -97.2080 33 -78.0845 34 -77.9329 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-.235E+02 -.562E+02 -.210E+02 0.187E+02 0.564E+01 0.260E+01 0.479E+01 0.475E-03 0.954E-03 0.842E-03 ----------------------------------------------------------------------------------------------- 0.426E+02 0.119E+02 0.160E+01 -.817E-12 -.249E-13 0.358E-11 -.426E+02 -.120E+02 -.164E+01 0.309E-01 0.523E-02 0.272E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21604 8.32859 3.84076 0.016339 -0.002913 -0.005916 5.30495 7.88022 6.45666 0.023291 0.018030 0.007877 5.66183 13.14384 5.96054 -0.009868 -0.029159 -0.014748 5.72409 2.84007 6.55236 -0.003128 0.007191 0.006982 0.10852 0.00881 6.17616 -0.018030 -0.002127 0.012378 3.80770 0.17969 3.56839 0.000568 -0.012823 0.007809 2.85938 4.89237 4.21177 -0.008121 0.010565 -0.002014 2.76778 11.00133 4.54590 0.002482 0.007696 0.009959 8.99138 12.21882 4.72615 0.013600 -0.019802 -0.030747 8.87013 4.00535 5.08630 0.046711 0.026877 0.018558 1.93775 13.15467 1.42872 -0.069257 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-0.038506 0.013510 7.41557 1.87072 4.35288 -0.003410 0.020025 -0.000655 7.53493 14.30105 3.84839 0.004027 -0.024262 -0.004372 7.05124 2.89940 3.21050 -0.005414 -0.023624 0.011431 7.06255 13.14591 2.86367 -0.001255 -0.012533 -0.004961 5.96613 0.01729 7.44566 0.024110 -0.003025 -0.013240 4.43299 -0.17120 7.31690 -0.009583 0.024949 0.011461 ----------------------------------------------------------------------------------- total drift: 0.011791 -0.059543 -0.019010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5810466269 eV energy without entropy= -680.5810466269 energy(sigma->0) = -680.58104663 d Force = 0.2155539E-02[-0.277E-04, 0.434E-02] d Energy = 0.2174244E-02-0.187E-04 d Force =-0.1056249E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1056249E+02-0.803E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2014576E-02 (-0.3595991E+00) number of electron 559.9999907 magnetization augmentation part 34.7834974 magnetization free energy = -0.671089239371E+03 energy without entropy= -0.671089239371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7691489E-02 (-0.8819909E-02) number of electron 559.9999907 magnetization augmentation part 34.7861081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 0.9389 free energy = -0.671096930860E+03 energy without entropy= -0.671096930860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4395150E-03 (-0.2008250E-03) number of electron 559.9999907 magnetization augmentation part 34.7847436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 1.0154 1.8374 free energy = -0.671096491345E+03 energy without entropy= -0.671096491345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2918907E-04 (-0.1822566E-03) number of electron 559.9999907 magnetization augmentation part 34.7837402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 2.1587 0.9298 0.9298 free energy = -0.671096462156E+03 energy without entropy= -0.671096462156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9765623E-05 (-0.3157611E-04) number of electron 559.9999907 magnetization augmentation part 34.7837402 magnetization free energy = -0.671096452390E+03 energy without entropy= -0.671096452390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0640 2 -39.1331 3 -38.5065 4 -38.7970 5 -38.4637 6 -38.6430 7 -38.8337 8 -38.6594 9 -42.8966 10 -42.7123 11 -43.2222 12 -43.3936 13 -43.7743 14 -43.5209 15 -43.4404 16 -43.3721 17 -98.3576 18 -98.2733 19 -98.2626 20 -98.5687 21 -98.9785 22 -98.3473 23 -98.0636 24 -97.8568 25 -97.5506 26 -96.9758 27 -96.8465 28 -97.3728 29 -96.7935 30 -96.5555 31 -97.6638 32 -97.2067 33 -78.0996 34 -77.9370 35 -77.8755 36 -78.0440 37 -78.2520 38 -77.6767 39 -77.6779 40 -77.9047 41 -77.6077 42 -78.3291 43 -78.0597 44 -78.5133 45 -78.0309 46 -78.0052 47 -77.6687 48 -77.9861 49 -79.5446 50 -79.9419 51 -78.9625 52 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----------------------------------------------------------------------------------------------- 0.426E+02 0.116E+02 0.242E+01 0.256E-12 0.313E-12 -.480E-11 -.426E+02 -.117E+02 -.235E+01 0.338E-01 0.153E-01 -.604E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.21840 8.32755 3.84036 0.008978 -0.005368 0.000911 5.30575 7.88109 6.45712 0.019879 0.016256 0.005478 5.66102 13.14274 5.96087 -0.007908 -0.025022 -0.016026 5.72381 2.84162 6.55342 0.005037 0.005227 0.008699 0.10790 0.00896 6.17641 -0.020237 0.001025 0.010254 3.80749 0.17910 3.56914 0.001740 -0.008802 0.008136 2.85855 4.89239 4.21198 -0.004183 0.005589 0.000343 2.76727 10.99900 4.54669 0.002847 0.010862 0.006456 8.99103 12.21826 4.72566 0.006130 -0.007130 -0.018826 8.87125 4.00693 5.08715 0.034416 0.007286 0.013765 1.93605 13.15433 1.43070 -0.067605 -0.000353 -0.006441 1.70073 2.86481 8.56573 0.028614 0.022065 0.019059 1.65292 7.61539 1.47638 -0.022474 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0.003829 3.99885 6.83016 2.59048 0.003232 0.005822 0.009222 7.62430 1.93362 0.80731 0.001744 0.005891 0.011862 7.75804 0.93402 -0.36027 0.006745 0.018805 -0.033219 5.06859 -0.80753 9.26793 -0.004900 0.004190 -0.024122 3.84444 -1.48971 9.96557 -0.023857 -0.017769 0.002834 1.43222 2.58808 4.99548 -0.004191 0.001613 -0.008444 1.72129 13.65481 4.79008 -0.005800 0.003312 -0.005878 0.65030 2.09113 3.72770 -0.019804 -0.007661 -0.001214 0.78270 14.32453 3.74066 -0.004319 -0.021877 -0.002374 6.23918 7.46554 0.39611 -0.016053 -0.005709 0.008405 5.27396 9.09104 1.53439 -0.034308 -0.013747 -0.026253 7.72955 6.97402 0.53579 0.005121 -0.008999 -0.002205 5.72619 9.57223 0.13106 -0.066366 -0.017385 -0.014687 0.58363 1.31436 0.18192 -0.009453 -0.009241 -0.000941 0.02805 14.39965 0.30265 0.018638 -0.001861 -0.020771 2.17445 1.33927 0.32190 0.073687 0.036961 0.028177 1.24137 15.44943 0.16784 -0.009049 -0.039106 0.013357 7.41527 1.87145 4.35451 -0.000890 0.023404 0.002743 7.53449 14.30075 3.84950 -0.007055 0.028820 0.011711 7.04993 2.89882 3.21252 -0.005995 -0.015673 -0.000387 7.06170 13.14668 2.86429 0.011426 -0.005782 0.013661 5.96241 0.01911 7.44445 0.010057 0.002443 -0.006175 4.42890 -0.17007 7.31781 -0.004199 0.027219 0.014077 ----------------------------------------------------------------------------------- total drift: 0.021670 -0.091338 0.011292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5886698787 eV energy without entropy= -680.5886698787 energy(sigma->0) = -680.58866988 d Force = 0.7767564E-02[ 0.459E-02, 0.109E-01] d Energy = 0.7623252E-02 0.144E-03 d Force =-0.5493311E+01[-0.548E+01,-0.551E+01] d Ewald =-0.5493354E+01 0.429E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007623 1 .order -0.007768 -0.010942 -0.004593 (g-gl).g = 0.286E-01 g.g = 0.299E-01 gl.gl = 0.299E-01 g(Force) = 0.299E-01 g(Stress)= 0.000E+00 ortho =-0.961E-04 gamma = 0.95553 trial = 0.36724 opt step = 0.63287 (harmonic = 0.63287) maximal distance =0.01754876 next E = -680.590475 (d E = -0.00943) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4018140E-02 (-0.1880301E+00) number of electron 559.9999905 magnetization augmentation part 34.7820738 magnetization free energy = -0.671092444016E+03 energy without entropy= -0.671092444016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4057953E-02 (-0.4644028E-02) number of electron 559.9999905 magnetization augmentation part 34.7839903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 0.9491 free energy = -0.671096501969E+03 energy without entropy= -0.671096501969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2298873E-03 (-0.1028954E-03) number of electron 559.9999905 magnetization augmentation part 34.7831055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 1.0070 1.8520 free energy = -0.671096272081E+03 energy without entropy= -0.671096272081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2313609E-06 (-0.9262537E-04) number of electron 559.9999905 magnetization augmentation part 34.7831055 magnetization free energy = -0.671096272313E+03 energy without entropy= -0.671096272313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0665 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5902417508 eV energy without entropy= -680.5902417508 energy(sigma->0) = -680.59024175 d Force = 0.1232925E-02[-0.856E-03, 0.332E-02] d Energy = 0.1571872E-02-0.339E-03 d Force =-0.3955671E+01[-0.395E+01,-0.396E+01] d Ewald =-0.3955688E+01 0.170E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6993869E-03 (-0.2676201E+00) number of electron 559.9999906 magnetization augmentation part 34.7773190 magnetization free energy = -0.671095572694E+03 energy without entropy= -0.671095572694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5938274E-02 (-0.6691578E-02) number of electron 559.9999906 magnetization augmentation part 34.7802696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 0.9436 free energy = -0.671101510969E+03 energy without entropy= -0.671101510969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3240582E-03 (-0.1422346E-03) number of electron 559.9999906 magnetization augmentation part 34.7790385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 1.0271 1.9319 free energy = -0.671101186910E+03 energy without entropy= -0.671101186910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3480573E-04 (-0.1411856E-03) number of electron 559.9999906 magnetization augmentation part 34.7775260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 2.1906 0.9707 0.9707 free energy = -0.671101221716E+03 energy without entropy= -0.671101221716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6916765E-05 (-0.2651595E-04) number of electron 559.9999906 magnetization augmentation part 34.7775260 magnetization free energy = -0.671101214799E+03 energy without entropy= -0.671101214799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0679 2 -39.1323 3 -38.5084 4 -38.7906 5 -38.4625 6 -38.6430 7 -38.8305 8 -38.6628 9 -42.8976 10 -42.7072 11 -43.2153 12 -43.4037 13 -43.7721 14 -43.5168 15 -43.4421 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9.56820 0.11690 -0.057397 0.004498 -0.005410 0.58506 1.31290 0.18180 0.007093 -0.013332 -0.005977 0.03004 14.39511 0.29238 0.007562 -0.003871 -0.020417 2.17748 1.33674 0.31955 0.033003 0.017080 0.006399 1.24107 15.44703 0.16667 0.004178 -0.019772 0.010841 7.41479 1.87290 4.35715 0.002695 0.021095 0.010467 7.53362 14.30110 3.85154 -0.006284 0.029279 0.012500 7.04778 2.89780 3.21561 -0.004525 -0.004366 -0.006900 7.06060 13.14788 2.86558 0.009898 -0.007686 0.017347 5.95654 0.02206 7.44253 -0.012562 0.008068 0.004567 4.42246 -0.16795 7.31945 -0.001284 0.028124 0.014901 ----------------------------------------------------------------------------------- total drift: 0.069690 -0.076248 0.013046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5975547674 eV energy without entropy= -680.5975547674 energy(sigma->0) = -680.59755477 d Force = 0.6825013E-02[ 0.520E-02, 0.845E-02] d Energy = 0.7313017E-02-0.488E-03 d Force =-0.5102476E+01[-0.510E+01,-0.511E+01] d Ewald =-0.5102451E+01-0.251E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007313 1 .order -0.006825 -0.008450 -0.005200 (g-gl).g = 0.379E-01 g.g = 0.383E-01 gl.gl = 0.299E-01 g(Force) = 0.383E-01 g(Stress)= 0.000E+00 ortho =-0.322E-02 gamma = 1.26663 trial = 0.24714 opt step = 0.40644 (harmonic = 0.64242) maximal distance =0.01503670 next E = -680.599361 (d E = -0.00912) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1525393E-02 (-0.1107364E+00) number of electron 559.9999906 magnetization augmentation part 34.7748960 magnetization free energy = -0.671099696323E+03 energy without entropy= -0.671099696323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2473046E-02 (-0.2750826E-02) number of electron 559.9999906 magnetization augmentation part 34.7766520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 0.9446 free energy = -0.671102169368E+03 energy without entropy= -0.671102169368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1266061E-03 (-0.5428959E-04) number of electron 559.9999906 magnetization augmentation part 34.7759609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 1.0303 1.9605 free energy = -0.671102042762E+03 energy without entropy= -0.671102042762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1947823E-04 (-0.5395070E-04) number of electron 559.9999906 magnetization augmentation part 34.7759609 magnetization free energy = -0.671102062240E+03 energy without entropy= -0.671102062240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0687 2 -39.1332 3 -38.5079 4 -38.7899 5 -38.4599 6 -38.6410 7 -38.8279 8 -38.6634 9 -42.8993 10 -42.7054 11 -43.2106 12 -43.4001 13 -43.7701 14 -43.5194 15 -43.4451 16 -43.3664 17 -98.3590 18 -98.2797 19 -98.2809 20 -98.5624 21 -99.0096 22 -98.3585 23 -98.0461 24 -97.8614 25 -97.5479 26 -96.9749 27 -96.8494 28 -97.3715 29 -96.7917 30 -96.5527 31 -97.6522 32 -97.2030 33 -78.1188 34 -77.9354 35 -77.8816 36 -78.0407 37 -78.2512 38 -77.6888 39 -77.6577 40 -77.8944 41 -77.6298 42 -78.3395 43 -78.0629 44 -78.5059 45 -78.0396 46 -78.0019 47 -77.6787 48 -77.9767 49 -79.5284 50 -79.9193 51 -78.9619 52 -78.5357 53 -78.7030 54 -79.1996 55 -78.7879 56 -78.2340 57 -78.7243 58 -78.9757 59 -79.5489 60 -77.7522 61 -77.5679 62 -78.6784 63 -77.5271 64 -78.4802 65 -78.0659 66 -78.7096 67 -78.1110 68 -77.4803 69 -77.5641 70 -77.9987 71 -77.4415 72 -78.5943 73 -78.0335 74 -77.5688 75 -77.4107 76 -77.8380 77 -78.9304 78 -78.6492 79 -79.0124 80 -79.1337 81 -79.3767 82 -77.9033 83 -78.5316 84 -78.4519 85 -78.6155 86 -78.7506 87 -42.4296 88 -43.2515 89 -43.1387 90 -43.6446 91 -42.3665 92 -42.3752 93 -42.3127 94 -41.4195 95 -41.9502 96 -41.9054 97 -41.9983 98 -43.1226 99 -42.0663 100 -41.8351 101 -41.8692 102 -41.6298 103 -42.3675 104 -42.5959 105 -41.8246 106 -42.4207 107 -42.7263 108 -43.0743 109 -41.4517 110 -42.0186 111 -41.8543 112 -42.2974 113 -42.1067 114 -42.2850 115 -41.9011 116 -41.8728 117 -42.2376 118 -42.3759 119 -42.6701 120 -43.1602 121 -41.2961 122 -42.6234 123 -41.5583 124 -40.8095 125 -41.8732 126 -42.1563 127 -41.6896 128 -41.6265 129 -42.3949 130 -42.1954 E-fermi : -3.4989 XC(G=0): -4.1774 alpha+bet : -3.3226 Fermi energy: -3.4988644963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8572 2.00000 2 -31.8026 2.00000 3 -31.5593 2.00000 4 -31.5137 2.00000 5 -31.3969 2.00000 6 -31.3550 2.00000 7 -31.2593 2.00000 8 -31.1983 2.00000 9 -27.4079 2.00000 10 -26.9364 2.00000 11 -26.7076 2.00000 12 -26.6979 2.00000 13 -26.6522 2.00000 14 -26.6118 2.00000 15 -26.3587 2.00000 16 -26.2725 2.00000 17 -24.5626 2.00000 18 -24.1651 2.00000 19 -24.0766 2.00000 20 -24.0590 2.00000 21 -23.8730 2.00000 22 -23.6963 2.00000 23 -23.6943 2.00000 24 -23.6464 2.00000 25 -23.6210 2.00000 26 -23.5465 2.00000 27 -23.4431 2.00000 28 -23.4178 2.00000 29 -23.3824 2.00000 30 -23.3302 2.00000 31 -23.3020 2.00000 32 -23.2680 2.00000 33 -23.1931 2.00000 34 -23.1732 2.00000 35 -23.1659 2.00000 36 -23.1056 2.00000 37 -23.0745 2.00000 38 -22.9292 2.00000 39 -22.8666 2.00000 40 -22.8062 2.00000 41 -22.7411 2.00000 42 -22.7034 2.00000 43 -22.5925 2.00000 44 -22.5908 2.00000 45 -22.5782 2.00000 46 -22.5668 2.00000 47 -22.5520 2.00000 48 -22.4755 2.00000 49 -22.4605 2.00000 50 -22.4588 2.00000 51 -22.4377 2.00000 52 -22.4325 2.00000 53 -22.4250 2.00000 54 -22.4030 2.00000 55 -22.3184 2.00000 56 -22.2999 2.00000 57 -22.2789 2.00000 58 -22.2511 2.00000 59 -22.2051 2.00000 60 -22.0620 2.00000 61 -21.9195 2.00000 62 -21.7975 2.00000 63 -17.3499 2.00000 64 -17.1754 2.00000 65 -17.0605 2.00000 66 -16.8835 2.00000 67 -16.6512 2.00000 68 -16.4673 2.00000 69 -16.3867 2.00000 70 -16.2185 2.00000 71 -15.4233 2.00000 72 -15.3516 2.00000 73 -15.3406 2.00000 74 -15.3166 2.00000 75 -15.3005 2.00000 76 -15.2386 2.00000 77 -15.1368 2.00000 78 -15.0928 2.00000 79 -15.0464 2.00000 80 -15.0342 2.00000 81 -15.0121 2.00000 82 -15.0103 2.00000 83 -14.9776 2.00000 84 -14.9401 2.00000 85 -14.8761 2.00000 86 -14.8676 2.00000 87 -14.8582 2.00000 88 -14.8409 2.00000 89 -14.8198 2.00000 90 -14.7824 2.00000 91 -14.7681 2.00000 92 -14.7443 2.00000 93 -14.6877 2.00000 94 -14.6637 2.00000 95 -13.0822 2.00000 96 -12.8700 2.00000 97 -12.6742 2.00000 98 -12.6522 2.00000 99 -12.4902 2.00000 100 -12.3617 2.00000 101 -12.3272 2.00000 102 -12.1913 2.00000 103 -11.9860 2.00000 104 -11.8316 2.00000 105 -11.8131 2.00000 106 -11.7194 2.00000 107 -11.6922 2.00000 108 -11.5965 2.00000 109 -11.5715 2.00000 110 -11.5438 2.00000 111 -11.4343 2.00000 112 -11.3687 2.00000 113 -11.2568 2.00000 114 -11.2158 2.00000 115 -11.1285 2.00000 116 -11.0707 2.00000 117 -11.0168 2.00000 118 -10.9882 2.00000 119 -10.9590 2.00000 120 -10.9275 2.00000 121 -10.8793 2.00000 122 -10.7949 2.00000 123 -10.7746 2.00000 124 -10.5642 2.00000 125 -10.5327 2.00000 126 -10.4797 2.00000 127 -10.3698 2.00000 128 -10.3377 2.00000 129 -10.2881 2.00000 130 -10.2567 2.00000 131 -10.1978 2.00000 132 -10.0548 2.00000 133 -10.0012 2.00000 134 -9.9361 2.00000 135 -9.9301 2.00000 136 -9.7920 2.00000 137 -9.7705 2.00000 138 -9.6605 2.00000 139 -9.6278 2.00000 140 -9.6006 2.00000 141 -9.4983 2.00000 142 -9.4432 2.00000 143 -9.3546 2.00000 144 -9.3320 2.00000 145 -9.3190 2.00000 146 -9.3043 2.00000 147 -9.2776 2.00000 148 -9.2203 2.00000 149 -9.1608 2.00000 150 -9.1002 2.00000 151 -9.0782 2.00000 152 -9.0515 2.00000 153 -9.0341 2.00000 154 -8.9505 2.00000 155 -8.9046 2.00000 156 -8.8414 2.00000 157 -8.7537 2.00000 158 -8.5662 2.00000 159 -8.5218 2.00000 160 -8.4361 2.00000 161 -8.2846 2.00000 162 -8.2240 2.00000 163 -8.1686 2.00000 164 -8.0813 2.00000 165 -8.0639 2.00000 166 -7.8711 2.00000 167 -7.6959 2.00000 168 -7.6268 2.00000 169 -7.5426 2.00000 170 -7.4626 2.00000 171 -7.3552 2.00000 172 -7.2260 2.00000 173 -7.2003 2.00000 174 -7.1866 2.00000 175 -7.0963 2.00000 176 -7.0396 2.00000 177 -7.0276 2.00000 178 -7.0122 2.00000 179 -6.9750 2.00000 180 -6.9280 2.00000 181 -6.8949 2.00000 182 -6.8620 2.00000 183 -6.8367 2.00000 184 -6.7946 2.00000 185 -6.7542 2.00000 186 -6.7232 2.00000 187 -6.6839 2.00000 188 -6.6785 2.00000 189 -6.6124 2.00000 190 -6.5959 2.00000 191 -6.5783 2.00000 192 -6.5496 2.00000 193 -6.5019 2.00000 194 -6.4891 2.00000 195 -6.4683 2.00000 196 -6.4556 2.00000 197 -6.4299 2.00000 198 -6.3802 2.00000 199 -6.3701 2.00000 200 -6.3527 2.00000 201 -6.3382 2.00000 202 -6.3233 2.00000 203 -6.2692 2.00000 204 -6.2159 2.00000 205 -6.2133 2.00000 206 -6.1903 2.00000 207 -6.1579 2.00000 208 -6.1479 2.00000 209 -6.1028 2.00000 210 -6.0746 2.00000 211 -6.0402 2.00000 212 -6.0160 2.00000 213 -5.9942 2.00000 214 -5.9810 2.00000 215 -5.9670 2.00000 216 -5.9485 2.00000 217 -5.9037 2.00000 218 -5.8961 2.00000 219 -5.8065 2.00000 220 -5.7241 2.00000 221 -5.7191 2.00000 222 -5.7028 2.00000 223 -5.6793 2.00000 224 -5.6659 2.00000 225 -5.6403 2.00000 226 -5.6087 2.00000 227 -5.5895 2.00000 228 -5.5783 2.00000 229 -5.5486 2.00000 230 -5.4915 2.00000 231 -5.4655 2.00000 232 -5.4523 2.00000 233 -5.4041 2.00000 234 -5.3051 2.00000 235 -5.2725 2.00000 236 -5.2510 2.00000 237 -5.1785 2.00000 238 -5.1544 2.00000 239 -5.1294 2.00000 240 -5.1183 2.00000 241 -5.0726 2.00000 242 -5.0465 2.00000 243 -4.9367 2.00000 244 -4.9343 2.00000 245 -4.9021 2.00000 246 -4.8605 2.00000 247 -4.8534 2.00000 248 -4.7693 2.00000 249 -4.7525 2.00000 250 -4.7386 2.00000 251 -4.6532 2.00000 252 -4.6468 2.00000 253 -4.6170 2.00000 254 -4.5849 2.00000 255 -4.5709 2.00000 256 -4.5650 2.00000 257 -4.5380 2.00000 258 -4.5321 2.00000 259 -4.5185 2.00000 260 -4.4739 2.00000 261 -4.4645 2.00000 262 -4.4408 2.00000 263 -4.4131 2.00000 264 -4.4066 2.00000 265 -4.3728 2.00000 266 -4.3536 2.00000 267 -4.3395 2.00000 268 -4.3180 2.00000 269 -4.2818 2.00000 270 -4.2240 2.00000 271 -4.2194 2.00000 272 -4.1715 2.00000 273 -4.1515 2.00000 274 -4.1339 2.00000 275 -4.1001 2.00000 276 -4.0613 2.00000 277 -4.0442 2.00000 278 -3.9321 2.00000 279 -3.9233 2.00000 280 -3.8244 2.00000 281 0.6693 0.00000 282 1.0448 0.00000 283 1.5161 0.00000 284 1.6196 0.00000 285 1.7401 0.00000 286 1.8826 0.00000 287 2.0291 0.00000 288 2.3725 0.00000 289 2.4165 0.00000 290 2.6497 0.00000 291 2.6708 0.00000 292 2.8106 0.00000 293 2.8594 0.00000 294 2.8917 0.00000 295 2.9442 0.00000 296 3.0021 0.00000 297 3.0582 0.00000 298 3.1188 0.00000 299 3.1649 0.00000 300 3.1978 0.00000 301 3.2171 0.00000 302 3.2434 0.00000 303 3.2561 0.00000 304 3.2917 0.00000 305 3.3582 0.00000 306 3.3886 0.00000 307 3.4024 0.00000 308 3.4860 0.00000 309 3.5252 0.00000 310 3.5676 0.00000 311 3.5925 0.00000 312 3.6117 0.00000 313 3.6305 0.00000 314 3.6624 0.00000 315 3.6926 0.00000 316 3.7156 0.00000 317 3.7583 0.00000 318 3.7704 0.00000 319 3.8195 0.00000 320 3.8703 0.00000 321 3.8737 0.00000 322 3.9428 0.00000 323 3.9675 0.00000 324 4.0324 0.00000 325 4.0589 0.00000 326 4.0688 0.00000 327 4.0868 0.00000 328 4.1231 0.00000 329 4.1390 0.00000 330 4.1934 0.00000 331 4.2219 0.00000 332 4.2370 0.00000 333 4.2860 0.00000 334 4.3192 0.00000 335 4.3266 0.00000 336 4.3513 0.00000 337 4.3724 0.00000 338 4.3895 0.00000 339 4.4109 0.00000 340 4.4372 0.00000 341 4.4666 0.00000 342 4.4826 0.00000 343 4.5156 0.00000 344 4.5241 0.00000 345 4.5376 0.00000 346 4.5733 0.00000 347 4.5777 0.00000 348 4.6167 0.00000 349 4.6547 0.00000 350 4.6586 0.00000 351 4.6936 0.00000 352 4.7113 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8572 2.00000 2 -31.8026 2.00000 3 -31.5593 2.00000 4 -31.5137 2.00000 5 -31.3969 2.00000 6 -31.3550 2.00000 7 -31.2593 2.00000 8 -31.1983 2.00000 9 -27.4079 2.00000 10 -26.9363 2.00000 11 -26.7077 2.00000 12 -26.6978 2.00000 13 -26.6522 2.00000 14 -26.6119 2.00000 15 -26.3588 2.00000 16 -26.2725 2.00000 17 -24.5628 2.00000 18 -24.1657 2.00000 19 -24.0771 2.00000 20 -24.0576 2.00000 21 -23.8741 2.00000 22 -23.6976 2.00000 23 -23.6952 2.00000 24 -23.6470 2.00000 25 -23.6223 2.00000 26 -23.5470 2.00000 27 -23.4423 2.00000 28 -23.4194 2.00000 29 -23.3806 2.00000 30 -23.3238 2.00000 31 -23.3024 2.00000 32 -23.2673 2.00000 33 -23.1946 2.00000 34 -23.1734 2.00000 35 -23.1643 2.00000 36 -23.1030 2.00000 37 -23.0739 2.00000 38 -22.9290 2.00000 39 -22.8707 2.00000 40 -22.8176 2.00000 41 -22.7240 2.00000 42 -22.7088 2.00000 43 -22.5977 2.00000 44 -22.5858 2.00000 45 -22.5782 2.00000 46 -22.5721 2.00000 47 -22.5528 2.00000 48 -22.4759 2.00000 49 -22.4603 2.00000 50 -22.4404 2.00000 51 -22.4377 2.00000 52 -22.4247 2.00000 53 -22.4222 2.00000 54 -22.4029 2.00000 55 -22.3406 2.00000 56 -22.3011 2.00000 57 -22.2787 2.00000 58 -22.2552 2.00000 59 -22.2022 2.00000 60 -22.0621 2.00000 61 -21.9197 2.00000 62 -21.7975 2.00000 63 -17.3500 2.00000 64 -17.1805 2.00000 65 -17.0608 2.00000 66 -16.8823 2.00000 67 -16.6433 2.00000 68 -16.4717 2.00000 69 -16.3876 2.00000 70 -16.2106 2.00000 71 -15.4265 2.00000 72 -15.3512 2.00000 73 -15.3395 2.00000 74 -15.3196 2.00000 75 -15.3036 2.00000 76 -15.2375 2.00000 77 -15.1363 2.00000 78 -15.0934 2.00000 79 -15.0459 2.00000 80 -15.0344 2.00000 81 -15.0115 2.00000 82 -15.0102 2.00000 83 -14.9770 2.00000 84 -14.9405 2.00000 85 -14.8772 2.00000 86 -14.8684 2.00000 87 -14.8558 2.00000 88 -14.8400 2.00000 89 -14.8273 2.00000 90 -14.7906 2.00000 91 -14.7642 2.00000 92 -14.7412 2.00000 93 -14.6925 2.00000 94 -14.6543 2.00000 95 -13.0750 2.00000 96 -12.8678 2.00000 97 -12.6753 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7.32008 -0.001603 0.027421 0.014164 ----------------------------------------------------------------------------------- total drift: 0.044783 -0.067509 -0.039198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.5999374827 eV energy without entropy= -680.5999374827 energy(sigma->0) = -680.59993748 d Force = 0.2095945E-02[ 0.840E-03, 0.335E-02] d Energy = 0.2382715E-02-0.287E-03 d Force =-0.3283648E+01[-0.328E+01,-0.329E+01] d Ewald =-0.3283641E+01-0.671E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4073826E-03 (-0.1260267E-01) number of electron 559.9999906 magnetization augmentation part 34.7742614 magnetization free energy = -0.671101635380E+03 energy without entropy= -0.671101635380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2945044E-03 (-0.3349284E-03) number of electron 559.9999906 magnetization augmentation part 34.7750111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.671101929884E+03 energy without entropy= -0.671101929884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1229377E-04 (-0.7202753E-05) number of electron 559.9999906 magnetization augmentation part 34.7750111 magnetization free energy = -0.671101917590E+03 energy without entropy= -0.671101917590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0690 2 -39.1336 3 -38.5077 4 -38.7897 5 -38.4590 6 -38.6400 7 -38.8269 8 -38.6636 9 -42.8998 10 -42.7049 11 -43.2094 12 -43.3987 13 -43.7696 14 -43.5202 15 -43.4461 16 -43.3654 17 -98.3573 18 -98.2767 19 -98.2811 20 -98.5634 21 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2.00000 275 -4.0994 2.00000 276 -4.0609 2.00000 277 -4.0458 2.00000 278 -3.9303 2.00000 279 -3.9230 2.00000 280 -3.8243 2.00000 281 0.6692 0.00000 282 1.0449 0.00000 283 1.5167 0.00000 284 1.6201 0.00000 285 1.7395 0.00000 286 1.8822 0.00000 287 2.0294 0.00000 288 2.3722 0.00000 289 2.4161 0.00000 290 2.6493 0.00000 291 2.6711 0.00000 292 2.8106 0.00000 293 2.8588 0.00000 294 2.8921 0.00000 295 2.9441 0.00000 296 3.0021 0.00000 297 3.0584 0.00000 298 3.1186 0.00000 299 3.1649 0.00000 300 3.1977 0.00000 301 3.2165 0.00000 302 3.2421 0.00000 303 3.2560 0.00000 304 3.2913 0.00000 305 3.3585 0.00000 306 3.3884 0.00000 307 3.4020 0.00000 308 3.4859 0.00000 309 3.5254 0.00000 310 3.5676 0.00000 311 3.5929 0.00000 312 3.6116 0.00000 313 3.6303 0.00000 314 3.6621 0.00000 315 3.6927 0.00000 316 3.7154 0.00000 317 3.7582 0.00000 318 3.7698 0.00000 319 3.8195 0.00000 320 3.8699 0.00000 321 3.8735 0.00000 322 3.9418 0.00000 323 3.9674 0.00000 324 4.0320 0.00000 325 4.0581 0.00000 326 4.0682 0.00000 327 4.0869 0.00000 328 4.1218 0.00000 329 4.1388 0.00000 330 4.1920 0.00000 331 4.2212 0.00000 332 4.2362 0.00000 333 4.2856 0.00000 334 4.3186 0.00000 335 4.3264 0.00000 336 4.3511 0.00000 337 4.3720 0.00000 338 4.3896 0.00000 339 4.4106 0.00000 340 4.4370 0.00000 341 4.4657 0.00000 342 4.4821 0.00000 343 4.5157 0.00000 344 4.5235 0.00000 345 4.5376 0.00000 346 4.5725 0.00000 347 4.5770 0.00000 348 4.6161 0.00000 349 4.6531 0.00000 350 4.6585 0.00000 351 4.6935 0.00000 352 4.7109 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8575 2.00000 2 -31.8030 2.00000 3 -31.5583 2.00000 4 -31.5135 2.00000 5 -31.3971 2.00000 6 -31.3540 2.00000 7 -31.2591 2.00000 8 -31.1973 2.00000 9 -27.4042 2.00000 10 -26.9392 2.00000 11 -26.7014 2.00000 12 -26.6950 2.00000 13 -26.6519 2.00000 14 -26.6108 2.00000 15 -26.3598 2.00000 16 -26.2695 2.00000 17 -24.5599 2.00000 18 -24.1631 2.00000 19 -24.0755 2.00000 20 -24.0611 2.00000 21 -23.8705 2.00000 22 -23.6972 2.00000 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-0.109387 0.064998 0.058483 0.53905 11.78100 1.25684 0.022589 -0.070905 0.031037 9.27424 7.05337 1.69436 0.070246 -0.093827 0.041295 1.33389 9.52473 1.75849 -0.064896 0.089482 0.089902 4.14449 2.01013 0.85899 0.037365 -0.012018 0.015775 3.65339 14.24222 1.68590 -0.003854 -0.094384 -0.004659 6.27741 2.97319 1.71044 -0.004399 -0.007477 -0.031506 5.74245 12.87815 1.74195 0.027451 0.022966 -0.056850 9.26634 5.54521 3.62443 0.059519 0.034009 -0.053439 0.07863 10.75731 3.41642 0.016755 -0.058816 -0.044505 4.26557 2.92750 3.11393 0.038558 -0.029661 -0.071651 4.42306 13.22647 3.76045 -0.052780 -0.016743 0.016040 8.28959 1.47024 0.24917 0.023125 -0.005407 -0.001285 4.83359 -1.51166 9.95840 -0.033275 0.016384 0.009750 0.81494 2.90090 4.27842 -0.027664 0.039501 -0.054816 1.05290 13.40720 4.08330 0.081768 -0.038871 0.063153 6.82838 6.65611 0.31650 0.048013 -0.040506 -0.023444 5.26473 8.81247 0.56778 -0.050566 -0.055264 -0.009133 1.42499 0.88770 -0.11828 0.037281 0.003076 0.016984 1.00127 14.44178 0.27195 0.005907 -0.011416 -0.007476 7.50646 2.82749 4.09908 -0.008237 0.016122 -0.010515 7.73757 13.38112 3.56586 -0.011943 -0.014022 0.007604 5.11693 0.17772 7.93299 0.029583 -0.014188 0.021656 -0.30002 7.57778 8.35776 0.051213 -0.049764 0.012142 0.51643 6.32705 8.95532 -0.023688 -0.036052 -0.008355 3.69628 7.89028 -0.05788 0.032987 0.044878 0.038818 3.13787 6.42683 -0.28836 0.032342 -0.000337 0.016045 6.65028 10.66120 4.66378 -0.005626 -0.009447 -0.016106 6.74356 5.53904 5.28624 -0.011918 0.002646 -0.015693 7.52552 10.35269 5.95729 0.018875 -0.015044 0.014259 7.29063 5.44135 6.86769 -0.018133 -0.012313 0.005848 2.47330 15.07598 8.35162 -0.001221 -0.042375 0.015637 2.49962 0.76256 9.71633 0.003996 -0.072896 -0.003357 1.31814 14.91616 9.34892 0.063322 0.065384 0.015616 3.65270 1.84393 9.99741 -0.038848 -0.006939 0.001287 7.74396 11.36953 9.56961 0.016395 -0.007259 -0.013276 7.92762 5.03594 8.74724 -0.039855 0.025457 -0.025278 6.40772 10.49822 9.71622 0.019742 0.007510 -0.000355 6.36700 5.28812 8.80126 0.002719 -0.017199 0.020516 0.24530 10.14507 6.16203 -0.000058 0.001788 -0.000166 0.81679 6.09463 5.92354 0.020681 0.006344 0.011721 0.25456 11.41593 7.05065 -0.000873 -0.006520 -0.001192 1.20792 4.96166 6.94508 -0.006373 0.032230 -0.016111 3.67689 8.23679 3.14155 0.041663 -0.057790 -0.015379 3.99583 6.82557 2.59580 0.013200 0.045364 0.023421 7.62601 1.93206 0.80704 -0.010200 0.004187 0.014732 7.76006 0.95461 -0.38017 0.002324 0.020470 -0.029861 5.06676 -0.80745 9.26543 -0.041084 -0.020514 0.001460 3.84009 -1.49273 9.96707 0.043627 0.003491 -0.018652 1.42897 2.58790 4.99779 0.012015 -0.013612 -0.004472 1.72320 13.65457 4.78522 -0.058275 -0.010426 -0.051863 0.64825 2.08757 3.72880 -0.014897 0.005787 0.015365 0.78100 14.32557 3.73927 -0.024607 0.031062 -0.018321 6.24292 7.46525 0.39399 -0.065548 0.049478 0.026174 5.26248 9.08812 1.52916 -0.022730 0.008331 -0.010484 7.73239 6.97583 0.54855 0.047265 0.020700 0.004754 5.68270 9.56634 0.11024 -0.058306 0.002285 0.005676 0.58582 1.31212 0.18169 -0.002487 -0.007100 -0.001984 0.03100 14.39298 0.28751 0.008014 -0.003829 -0.020272 2.17941 1.33585 0.31870 -0.032937 -0.020531 -0.031472 1.24090 15.44572 0.16619 0.011610 -0.002796 0.008723 7.41458 1.87370 4.35840 0.004512 0.016991 0.014975 7.53314 14.30157 3.85260 0.001653 -0.002546 0.003357 7.04675 2.89727 3.21701 -0.001892 0.000658 -0.005362 7.06018 13.14843 2.86631 0.001163 -0.013416 0.008280 5.95381 0.02346 7.44164 -0.023029 0.009527 0.009690 4.41946 -0.16683 7.32029 -0.001273 0.027723 0.013972 ----------------------------------------------------------------------------------- total drift: 0.041683 -0.077075 0.024907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6003076507 eV energy without entropy= -680.6003076507 energy(sigma->0) = -680.60030765 d Force = 0.2893969E-03[ 0.298E-03, 0.281E-03] d Energy = 0.3701679E-03-0.808E-04 d Force =-0.1097612E+01[-0.110E+01,-0.110E+01] d Ewald =-0.1097611E+01-0.908E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1888639E-02 (-0.4914082E-01) number of electron 559.9999907 magnetization augmentation part 34.7720785 magnetization free energy = -0.671100041245E+03 energy without entropy= -0.671100041245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1027220E-02 (-0.1182965E-02) number of electron 559.9999907 magnetization augmentation part 34.7732979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.671101068466E+03 energy without entropy= -0.671101068466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4515035E-04 (-0.2600042E-04) number of electron 559.9999907 magnetization augmentation part 34.7732979 magnetization free energy = -0.671101023315E+03 energy without entropy= -0.671101023315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0694 2 -39.1341 3 -38.5073 4 -38.7893 5 -38.4574 6 -38.6388 7 -38.8256 8 -38.6639 9 -42.9006 10 -42.7038 11 -43.2068 12 -43.3965 13 -43.7685 14 -43.5218 15 -43.4478 16 -43.3632 17 -98.3565 18 -98.2768 19 -98.2841 20 -98.5629 21 -99.0138 22 -98.3598 23 -98.0440 24 -97.8596 25 -97.5479 26 -96.9754 27 -96.8481 28 -97.3694 29 -96.7910 30 -96.5518 31 -97.6499 32 -97.2014 33 -78.1225 34 -77.9370 35 -77.8851 36 -78.0418 37 -78.2502 38 -77.7038 39 -77.6477 40 -77.8788 41 -77.6353 42 -78.3491 43 -78.0680 44 -78.4994 45 -78.0410 46 -77.9968 47 -77.6828 48 -77.9724 49 -79.5232 50 -79.9101 51 -78.9615 52 -78.5376 53 -78.7011 54 -79.1903 55 -78.7828 56 -78.2317 57 -78.7241 58 -78.9738 59 -79.5428 60 -77.7566 61 -77.5681 62 -78.6859 63 -77.5254 64 -78.4883 65 -78.0657 66 -78.7090 67 -78.1120 68 -77.4820 69 -77.5603 70 -78.0028 71 -77.4398 72 -78.6048 73 -78.0413 74 -77.5456 75 -77.4146 76 -77.8379 77 -78.9262 78 -78.6452 79 -79.0146 80 -79.1345 81 -79.3938 82 -77.9006 83 -78.5347 84 -78.4507 85 -78.6160 86 -78.7523 87 -42.4254 88 -43.2577 89 -43.1332 90 -43.6337 91 -42.3658 92 -42.3748 93 -42.3121 94 -41.4234 95 -41.9449 96 -41.9081 97 -42.0001 98 -43.0965 99 -42.0603 100 -41.8328 101 -41.8669 102 -41.6305 103 -42.3615 104 -42.5980 105 -41.8283 106 -42.4160 107 -42.7220 108 -43.0681 109 -41.4509 110 -42.0153 111 -41.8492 112 -42.2917 113 -42.1027 114 -42.2843 115 -41.8972 116 -41.8770 117 -42.2472 118 -42.3841 119 -42.6778 120 -43.1650 121 -41.2964 122 -42.6230 123 -41.5380 124 -40.8144 125 -41.8728 126 -42.1500 127 -41.6892 128 -41.6312 129 -42.3897 130 -42.1954 E-fermi : -3.5001 XC(G=0): -4.1772 alpha+bet : -3.3226 Fermi energy: -3.5000590048 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8581 2.00000 2 -31.8033 2.00000 3 -31.5569 2.00000 4 -31.5132 2.00000 5 -31.3974 2.00000 6 -31.3527 2.00000 7 -31.2587 2.00000 8 -31.1957 2.00000 9 -27.3982 2.00000 10 -26.9438 2.00000 11 -26.6916 2.00000 12 -26.6904 2.00000 13 -26.6516 2.00000 14 -26.6090 2.00000 15 -26.3614 2.00000 16 -26.2647 2.00000 17 -24.5561 2.00000 18 -24.1574 2.00000 19 -24.0739 2.00000 20 -24.0659 2.00000 21 -23.8650 2.00000 22 -23.6944 2.00000 23 -23.6887 2.00000 24 -23.6461 2.00000 25 -23.6289 2.00000 26 -23.5484 2.00000 27 -23.4418 2.00000 28 -23.4129 2.00000 29 -23.3806 2.00000 30 -23.3295 2.00000 31 -23.3002 2.00000 32 -23.2657 2.00000 33 -23.1952 2.00000 34 -23.1745 2.00000 35 -23.1658 2.00000 36 -23.1022 2.00000 37 -23.0735 2.00000 38 -22.9205 2.00000 39 -22.8744 2.00000 40 -22.8040 2.00000 41 -22.7426 2.00000 42 -22.7041 2.00000 43 -22.5920 2.00000 44 -22.5891 2.00000 45 -22.5788 2.00000 46 -22.5648 2.00000 47 -22.5488 2.00000 48 -22.4780 2.00000 49 -22.4618 2.00000 50 -22.4510 2.00000 51 -22.4374 2.00000 52 -22.4276 2.00000 53 -22.4255 2.00000 54 -22.4027 2.00000 55 -22.3138 2.00000 56 -22.2964 2.00000 57 -22.2797 2.00000 58 -22.2314 2.00000 59 -22.1894 2.00000 60 -22.0594 2.00000 61 -21.9299 2.00000 62 -21.7899 2.00000 63 -17.3474 2.00000 64 -17.1759 2.00000 65 -17.0586 2.00000 66 -16.8819 2.00000 67 -16.6517 2.00000 68 -16.4660 2.00000 69 -16.3860 2.00000 70 -16.2176 2.00000 71 -15.4243 2.00000 72 -15.3525 2.00000 73 -15.3414 2.00000 74 -15.3174 2.00000 75 -15.3013 2.00000 76 -15.2393 2.00000 77 -15.1346 2.00000 78 -15.0907 2.00000 79 -15.0439 2.00000 80 -15.0336 2.00000 81 -15.0115 2.00000 82 -15.0098 2.00000 83 -14.9780 2.00000 84 -14.9407 2.00000 85 -14.8755 2.00000 86 -14.8660 2.00000 87 -14.8576 2.00000 88 -14.8388 2.00000 89 -14.8177 2.00000 90 -14.7816 2.00000 91 -14.7675 2.00000 92 -14.7419 2.00000 93 -14.6853 2.00000 94 -14.6612 2.00000 95 -13.0943 2.00000 96 -12.8685 2.00000 97 -12.6771 2.00000 98 -12.6526 2.00000 99 -12.4965 2.00000 100 -12.3598 2.00000 101 -12.3287 2.00000 102 -12.1889 2.00000 103 -11.9887 2.00000 104 -11.8330 2.00000 105 -11.8121 2.00000 106 -11.7108 2.00000 107 -11.7014 2.00000 108 -11.6079 2.00000 109 -11.5733 2.00000 110 -11.5460 2.00000 111 -11.4365 2.00000 112 -11.3675 2.00000 113 -11.2554 2.00000 114 -11.2166 2.00000 115 -11.1271 2.00000 116 -11.0704 2.00000 117 -11.0176 2.00000 118 -10.9869 2.00000 119 -10.9581 2.00000 120 -10.9276 2.00000 121 -10.8784 2.00000 122 -10.7990 2.00000 123 -10.7720 2.00000 124 -10.5651 2.00000 125 -10.5268 2.00000 126 -10.4818 2.00000 127 -10.3688 2.00000 128 -10.3394 2.00000 129 -10.2878 2.00000 130 -10.2578 2.00000 131 -10.2011 2.00000 132 -10.0545 2.00000 133 -10.0006 2.00000 134 -9.9370 2.00000 135 -9.9285 2.00000 136 -9.7925 2.00000 137 -9.7674 2.00000 138 -9.6599 2.00000 139 -9.6282 2.00000 140 -9.5945 2.00000 141 -9.4968 2.00000 142 -9.4404 2.00000 143 -9.3562 2.00000 144 -9.3300 2.00000 145 -9.3167 2.00000 146 -9.3009 2.00000 147 -9.2769 2.00000 148 -9.2164 2.00000 149 -9.1604 2.00000 150 -9.0986 2.00000 151 -9.0764 2.00000 152 -9.0506 2.00000 153 -9.0278 2.00000 154 -8.9502 2.00000 155 -8.9046 2.00000 156 -8.8343 2.00000 157 -8.7537 2.00000 158 -8.5682 2.00000 159 -8.5213 2.00000 160 -8.4354 2.00000 161 -8.2845 2.00000 162 -8.2289 2.00000 163 -8.1684 2.00000 164 -8.0773 2.00000 165 -8.0627 2.00000 166 -7.8701 2.00000 167 -7.6952 2.00000 168 -7.6267 2.00000 169 -7.5439 2.00000 170 -7.4607 2.00000 171 -7.3549 2.00000 172 -7.2257 2.00000 173 -7.1976 2.00000 174 -7.1871 2.00000 175 -7.0955 2.00000 176 -7.0395 2.00000 177 -7.0286 2.00000 178 -7.0110 2.00000 179 -6.9726 2.00000 180 -6.9297 2.00000 181 -6.8961 2.00000 182 -6.8615 2.00000 183 -6.8348 2.00000 184 -6.7955 2.00000 185 -6.7538 2.00000 186 -6.7228 2.00000 187 -6.6842 2.00000 188 -6.6772 2.00000 189 -6.6124 2.00000 190 -6.5952 2.00000 191 -6.5779 2.00000 192 -6.5461 2.00000 193 -6.5003 2.00000 194 -6.4887 2.00000 195 -6.4664 2.00000 196 -6.4551 2.00000 197 -6.4287 2.00000 198 -6.3768 2.00000 199 -6.3696 2.00000 200 -6.3515 2.00000 201 -6.3379 2.00000 202 -6.3207 2.00000 203 -6.2693 2.00000 204 -6.2140 2.00000 205 -6.2118 2.00000 206 -6.1909 2.00000 207 -6.1567 2.00000 208 -6.1469 2.00000 209 -6.1090 2.00000 210 -6.0734 2.00000 211 -6.0383 2.00000 212 -6.0156 2.00000 213 -5.9933 2.00000 214 -5.9784 2.00000 215 -5.9675 2.00000 216 -5.9445 2.00000 217 -5.9026 2.00000 218 -5.8924 2.00000 219 -5.8048 2.00000 220 -5.7228 2.00000 221 -5.7180 2.00000 222 -5.7019 2.00000 223 -5.6784 2.00000 224 -5.6655 2.00000 225 -5.6401 2.00000 226 -5.6078 2.00000 227 -5.5868 2.00000 228 -5.5764 2.00000 229 -5.5467 2.00000 230 -5.4899 2.00000 231 -5.4625 2.00000 232 -5.4521 2.00000 233 -5.4036 2.00000 234 -5.3044 2.00000 235 -5.2743 2.00000 236 -5.2510 2.00000 237 -5.1783 2.00000 238 -5.1558 2.00000 239 -5.1308 2.00000 240 -5.1174 2.00000 241 -5.0716 2.00000 242 -5.0463 2.00000 243 -4.9386 2.00000 244 -4.9362 2.00000 245 -4.9039 2.00000 246 -4.8597 2.00000 247 -4.8533 2.00000 248 -4.7680 2.00000 249 -4.7528 2.00000 250 -4.7379 2.00000 251 -4.6528 2.00000 252 -4.6462 2.00000 253 -4.6161 2.00000 254 -4.5869 2.00000 255 -4.5738 2.00000 256 -4.5638 2.00000 257 -4.5388 2.00000 258 -4.5304 2.00000 259 -4.5182 2.00000 260 -4.4737 2.00000 261 -4.4649 2.00000 262 -4.4410 2.00000 263 -4.4132 2.00000 264 -4.4063 2.00000 265 -4.3725 2.00000 266 -4.3518 2.00000 267 -4.3381 2.00000 268 -4.3193 2.00000 269 -4.2837 2.00000 270 -4.2248 2.00000 271 -4.2195 2.00000 272 -4.1688 2.00000 273 -4.1478 2.00000 274 -4.1324 2.00000 275 -4.0982 2.00000 276 -4.0603 2.00000 277 -4.0485 2.00000 278 -3.9280 2.00000 279 -3.9215 2.00000 280 -3.8246 2.00000 281 0.6692 0.00000 282 1.0449 0.00000 283 1.5176 0.00000 284 1.6212 0.00000 285 1.7384 0.00000 286 1.8805 0.00000 287 2.0295 0.00000 288 2.3717 0.00000 289 2.4152 0.00000 290 2.6484 0.00000 291 2.6713 0.00000 292 2.8108 0.00000 293 2.8586 0.00000 294 2.8926 0.00000 295 2.9438 0.00000 296 3.0021 0.00000 297 3.0588 0.00000 298 3.1183 0.00000 299 3.1653 0.00000 300 3.1971 0.00000 301 3.2152 0.00000 302 3.2395 0.00000 303 3.2559 0.00000 304 3.2909 0.00000 305 3.3584 0.00000 306 3.3881 0.00000 307 3.4014 0.00000 308 3.4853 0.00000 309 3.5259 0.00000 310 3.5673 0.00000 311 3.5932 0.00000 312 3.6111 0.00000 313 3.6298 0.00000 314 3.6617 0.00000 315 3.6928 0.00000 316 3.7147 0.00000 317 3.7581 0.00000 318 3.7689 0.00000 319 3.8191 0.00000 320 3.8688 0.00000 321 3.8732 0.00000 322 3.9392 0.00000 323 3.9670 0.00000 324 4.0311 0.00000 325 4.0565 0.00000 326 4.0671 0.00000 327 4.0866 0.00000 328 4.1192 0.00000 329 4.1385 0.00000 330 4.1893 0.00000 331 4.2198 0.00000 332 4.2347 0.00000 333 4.2847 0.00000 334 4.3176 0.00000 335 4.3260 0.00000 336 4.3506 0.00000 337 4.3716 0.00000 338 4.3895 0.00000 339 4.4103 0.00000 340 4.4366 0.00000 341 4.4637 0.00000 342 4.4807 0.00000 343 4.5156 0.00000 344 4.5221 0.00000 345 4.5368 0.00000 346 4.5708 0.00000 347 4.5757 0.00000 348 4.6146 0.00000 349 4.6502 0.00000 350 4.6582 0.00000 351 4.6934 0.00000 352 4.7100 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0.006008 3.83939 -1.49323 9.96730 0.054507 0.006732 -0.022335 1.42848 2.58786 4.99817 0.011987 -0.013932 -0.007362 1.72344 13.65452 4.78438 -0.061078 -0.010659 -0.053847 0.64789 2.08699 3.72898 -0.013840 0.008576 0.017755 0.78071 14.32574 3.73903 -0.026586 0.037745 -0.020052 6.24343 7.46526 0.39368 -0.068332 0.053083 0.027969 5.26060 9.08764 1.52827 -0.019683 0.013082 -0.004908 7.73283 6.97610 0.55057 0.059933 0.027452 0.007158 5.67568 9.56540 0.10690 -0.057591 0.000586 0.012321 0.58619 1.31173 0.18164 -0.007219 -0.003550 0.000150 0.03148 14.39191 0.28507 0.008835 -0.003843 -0.020077 2.18038 1.33540 0.31828 -0.065627 -0.039170 -0.050248 1.24082 15.44506 0.16595 0.015330 0.005895 0.007733 7.41447 1.87411 4.35903 0.005634 0.014726 0.016960 7.53290 14.30181 3.85313 0.005850 -0.018533 -0.001393 7.04623 2.89701 3.21771 -0.000310 0.003151 -0.004731 7.05998 13.14870 2.86668 -0.002980 -0.016243 0.003591 5.95244 0.02416 7.44119 -0.027909 0.010138 0.012149 4.41796 -0.16626 7.32072 -0.000821 0.027391 0.013131 ----------------------------------------------------------------------------------- total drift: 0.007588 -0.071174 0.040763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6004447293 eV energy without entropy= -680.6004447293 energy(sigma->0) = -680.60044473 d Force = 0.1028952E-03[-0.390E-03, 0.595E-03] d Energy = 0.1370786E-03-0.342E-04 d Force =-0.2193845E+01[-0.219E+01,-0.219E+01] d Ewald =-0.2193845E+01 0.635E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1873293E-02 (-0.3273517E+00) number of electron 559.9999913 magnetization augmentation part 34.7746650 magnetization free energy = -0.671099195173E+03 energy without entropy= -0.671099195173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6883317E-02 (-0.7616544E-02) number of electron 559.9999913 magnetization augmentation part 34.7746067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.671106078490E+03 energy without entropy= -0.671106078490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3143570E-03 (-0.1411822E-03) number of electron 559.9999913 magnetization augmentation part 34.7748373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 1.0243 1.9205 free energy = -0.671105764133E+03 energy without entropy= -0.671105764133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2736735E-05 (-0.1355487E-03) number of electron 559.9999913 magnetization augmentation part 34.7751498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.1292 0.9370 0.9370 free energy = -0.671105761396E+03 energy without entropy= -0.671105761396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1779837E-05 (-0.2237819E-04) number of electron 559.9999913 magnetization augmentation part 34.7751498 magnetization free energy = -0.671105759616E+03 energy without entropy= -0.671105759616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0663 2 -39.1339 3 -38.5047 4 -38.7913 5 -38.4612 6 -38.6417 7 -38.8280 8 -38.6638 9 -42.9006 10 -42.7041 11 -43.2020 12 -43.3951 13 -43.7660 14 -43.5235 15 -43.4412 16 -43.3567 17 -98.3530 18 -98.2783 19 -98.2860 20 -98.5659 21 -99.0179 22 -98.3538 23 -98.0394 24 -97.8607 25 -97.5466 26 -96.9723 27 -96.8461 28 -97.3727 29 -96.7938 30 -96.5571 31 -97.6476 32 -97.2013 33 -78.1183 34 -77.9388 35 -77.8766 36 -78.0234 37 -78.2359 38 -77.7074 39 -77.6583 40 -77.8836 41 -77.6325 42 -78.3482 43 -78.0833 44 -78.5067 45 -78.0380 46 -78.0053 47 -77.6806 48 -77.9782 49 -79.5238 50 -79.8987 51 -78.9559 52 -78.5376 53 -78.7087 54 -79.1845 55 -78.7735 56 -78.2276 57 -78.7217 58 -78.9740 59 -79.5339 60 -77.7517 61 -77.5641 62 -78.6853 63 -77.5105 64 -78.4926 65 -78.0823 66 -78.7058 67 -78.1096 68 -77.4726 69 -77.5507 70 -77.9964 71 -77.4433 72 -78.6106 73 -78.0287 74 -77.5562 75 -77.4216 76 -77.8367 77 -78.9293 78 -78.6460 79 -79.0199 80 -79.1300 81 -79.4133 82 -77.8981 83 -78.5389 84 -78.4507 85 -78.6216 86 -78.7520 87 -42.4427 88 -43.2369 89 -43.0890 90 -43.6205 91 -42.3593 92 -42.3695 93 -42.3027 94 -41.4283 95 -41.9560 96 -41.8854 97 -42.0326 98 -43.0885 99 -42.0411 100 -41.8373 101 -41.8624 102 -41.6236 103 -42.3518 104 -42.5969 105 -41.8306 106 -42.4175 107 -42.7158 108 -43.0533 109 -41.4436 110 -42.0076 111 -41.8506 112 -42.3046 113 -42.0890 114 -42.3171 115 -41.8979 116 -41.8647 117 -42.2326 118 -42.3980 119 -42.6650 120 -43.1827 121 -41.2905 122 -42.6290 123 -41.5417 124 -40.8217 125 -41.8737 126 -42.1498 127 -41.6923 128 -41.6376 129 -42.3973 130 -42.1904 E-fermi : -3.5002 XC(G=0): -4.1794 alpha+bet : -3.3226 Fermi energy: -3.5002225444 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8579 2.00000 2 -31.8002 2.00000 3 -31.5592 2.00000 4 -31.5152 2.00000 5 -31.3972 2.00000 6 -31.3554 2.00000 7 -31.2561 2.00000 8 -31.1993 2.00000 9 -27.4011 2.00000 10 -26.9460 2.00000 11 -26.6892 2.00000 12 -26.6878 2.00000 13 -26.6612 2.00000 14 -26.6155 2.00000 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65 -17.0615 2.00000 66 -16.8806 2.00000 67 -16.6488 2.00000 68 -16.4642 2.00000 69 -16.3882 2.00000 70 -16.2224 2.00000 71 -15.4239 2.00000 72 -15.3517 2.00000 73 -15.3393 2.00000 74 -15.3153 2.00000 75 -15.2995 2.00000 76 -15.2368 2.00000 77 -15.1366 2.00000 78 -15.0931 2.00000 79 -15.0461 2.00000 80 -15.0356 2.00000 81 -15.0139 2.00000 82 -15.0118 2.00000 83 -14.9778 2.00000 84 -14.9405 2.00000 85 -14.8758 2.00000 86 -14.8674 2.00000 87 -14.8570 2.00000 88 -14.8403 2.00000 89 -14.8201 2.00000 90 -14.7800 2.00000 91 -14.7658 2.00000 92 -14.7449 2.00000 93 -14.6885 2.00000 94 -14.6645 2.00000 95 -13.0975 2.00000 96 -12.8730 2.00000 97 -12.6704 2.00000 98 -12.6470 2.00000 99 -12.4988 2.00000 100 -12.3484 2.00000 101 -12.3285 2.00000 102 -12.1837 2.00000 103 -11.9906 2.00000 104 -11.8335 2.00000 105 -11.8005 2.00000 106 -11.7017 2.00000 107 -11.6992 2.00000 108 -11.6196 2.00000 109 -11.5747 2.00000 110 -11.5448 2.00000 111 -11.4341 2.00000 112 -11.3674 2.00000 113 -11.2588 2.00000 114 -11.2225 2.00000 115 -11.1296 2.00000 116 -11.0696 2.00000 117 -11.0202 2.00000 118 -10.9860 2.00000 119 -10.9578 2.00000 120 -10.9304 2.00000 121 -10.8772 2.00000 122 -10.8024 2.00000 123 -10.7847 2.00000 124 -10.5677 2.00000 125 -10.5256 2.00000 126 -10.4834 2.00000 127 -10.3657 2.00000 128 -10.3429 2.00000 129 -10.2862 2.00000 130 -10.2546 2.00000 131 -10.2008 2.00000 132 -10.0540 2.00000 133 -10.0016 2.00000 134 -9.9389 2.00000 135 -9.9295 2.00000 136 -9.7918 2.00000 137 -9.7671 2.00000 138 -9.6591 2.00000 139 -9.6293 2.00000 140 -9.5906 2.00000 141 -9.4951 2.00000 142 -9.4394 2.00000 143 -9.3575 2.00000 144 -9.3306 2.00000 145 -9.3164 2.00000 146 -9.2997 2.00000 147 -9.2758 2.00000 148 -9.2163 2.00000 149 -9.1612 2.00000 150 -9.0979 2.00000 151 -9.0773 2.00000 152 -9.0487 2.00000 153 -9.0277 2.00000 154 -8.9454 2.00000 155 -8.9062 2.00000 156 -8.8314 2.00000 157 -8.7518 2.00000 158 -8.5722 2.00000 159 -8.5225 2.00000 160 -8.4389 2.00000 161 -8.2826 2.00000 162 -8.2328 2.00000 163 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-0.017856 5.65779 13.13770 5.96131 0.002756 -0.013774 0.000359 5.72333 2.84749 6.55757 0.008512 0.006438 -0.001085 0.10451 0.00969 6.17788 -0.014836 0.011293 0.014821 3.80682 0.17678 3.57229 0.001458 0.008535 0.002587 2.85556 4.89238 4.21306 0.009184 -0.014396 0.014952 2.76553 10.99125 4.54955 -0.000769 0.008703 -0.012510 8.98972 12.21644 4.72358 -0.003850 0.003571 0.009242 8.87656 4.01176 5.09100 -0.000763 -0.042536 0.014268 1.92713 13.15350 1.43769 0.011982 0.029260 0.012793 1.70769 2.86756 8.56573 -0.011587 0.024241 0.017990 1.65332 7.61436 1.46832 0.028705 0.012168 0.027737 2.20249 8.11220 8.06897 -0.046920 -0.021264 0.017629 6.53586 4.97609 1.39453 -0.091777 -0.069623 0.037747 5.75714 12.85545 9.49179 0.007895 -0.015934 0.012226 8.50945 13.40264 7.88300 -0.002876 0.026437 0.052393 8.71905 2.57794 8.14614 0.130913 0.012083 -0.007317 4.18344 10.49006 8.20106 -0.010129 0.020284 -0.028144 3.73492 5.34784 8.12100 -0.045178 -0.045202 -0.017958 -0.08764 5.61024 2.16040 -0.035487 0.022024 -0.038810 0.18509 10.49720 1.93235 -0.030884 -0.031523 -0.021788 4.71922 3.04266 1.70591 -0.046115 -0.020199 0.054228 4.39369 13.04989 2.29218 -0.003508 0.005230 -0.001626 2.01920 7.97473 5.69971 0.004425 0.007897 -0.011999 8.25580 8.64445 6.92096 -0.001530 0.026339 -0.008765 2.88178 14.52581 6.34861 0.012285 0.002235 0.008083 2.68718 2.09598 6.46895 -0.001874 0.005693 0.010358 6.65841 0.02447 5.08069 -0.004318 -0.008746 0.005470 0.65031 0.08946 3.11432 -0.010124 0.014290 -0.015182 5.90086 6.09434 3.47213 0.014730 -0.012236 0.019623 5.30308 9.50574 3.60499 -0.015233 -0.010632 -0.026883 4.21858 11.85414 8.84022 0.020501 -0.083654 -0.075406 4.68466 4.65486 8.99610 -0.009876 -0.017350 -0.011547 8.91269 12.04634 8.34994 -0.031566 0.018694 -0.015470 9.38700 3.85648 8.64966 -0.060886 -0.115490 -0.035856 7.04664 13.62536 8.24718 0.059237 -0.016970 -0.030712 7.40339 2.35444 8.71840 0.056370 0.034920 0.026665 9.31125 14.47097 8.47440 -0.016971 0.002668 -0.015425 0.13335 1.51774 8.48428 -0.071406 0.122483 -0.009717 5.21255 9.60961 8.80289 -0.008195 0.075956 -0.032148 3.60639 6.80033 8.49003 0.001242 0.115698 0.045428 2.81765 9.90955 8.46133 -0.025348 0.001011 0.024259 2.34545 4.75261 8.31978 -0.022012 -0.078755 0.012579 8.58582 13.46801 6.38202 -0.005043 -0.029580 0.016269 8.63407 2.64833 6.64186 -0.006447 0.028122 0.064283 4.39467 10.62541 6.73935 0.018772 0.008387 0.084753 4.12944 5.26164 6.69775 0.029969 -0.021049 -0.025307 0.54241 7.28824 8.81799 0.037670 0.025478 -0.001303 2.87262 7.35639 -0.14828 0.010561 -0.046369 0.025327 7.35370 11.03649 5.25552 -0.015455 -0.013593 0.005693 7.39932 5.14153 5.90147 -0.023220 0.012867 -0.010469 2.25150 15.24190 9.31081 0.058841 0.003996 -0.025674 2.69818 1.74310 9.89035 0.122179 0.048498 -0.071817 6.88759 11.30067 10.07333 -0.005119 0.021480 -0.031641 7.21644 5.64698 8.43856 -0.025739 0.026110 -0.020459 0.50685 11.09580 6.13896 0.007337 -0.026910 -0.004181 0.71931 5.13287 6.10403 0.015886 -0.015045 -0.018854 3.23906 7.45026 2.71876 -0.050711 -0.007579 -0.031335 4.51008 4.45205 1.17628 0.017926 0.110083 -0.080485 3.46467 11.89358 1.94453 0.017630 0.064218 -0.001305 8.56968 4.71771 1.45102 0.062306 -0.007286 0.012276 8.54648 9.93752 1.41611 0.031619 0.011074 0.010706 1.34118 5.37350 1.82343 -0.105131 0.034962 0.051112 0.53991 11.77999 1.25804 0.008069 -0.034973 0.006270 9.27684 7.05280 1.69290 0.073384 -0.131806 0.065914 1.33424 9.52587 1.76228 0.010008 0.043267 0.063666 4.14709 2.01047 0.85507 0.039152 -0.014338 0.011763 3.65039 14.24074 1.68673 0.030731 -0.097004 0.021940 6.27786 2.97270 1.70973 0.029166 -0.015686 -0.033014 5.74164 12.87872 1.74227 -0.012257 0.028472 -0.019343 9.26954 5.54420 3.62603 0.043423 0.035406 -0.083761 0.07774 10.75573 3.41689 0.026195 -0.017346 -0.024618 4.26476 2.92771 3.10866 0.019939 -0.030135 -0.001434 4.42024 13.22470 3.76304 -0.024304 -0.012828 -0.010559 8.29068 1.46999 0.24836 -0.009349 -0.009473 -0.014351 4.83134 -1.51231 9.95688 -0.011551 0.021244 0.011350 0.81280 2.90009 4.27806 0.017356 0.016527 -0.008129 1.05277 13.40745 4.08284 0.012815 -0.027007 -0.015790 6.83189 6.65688 0.32075 0.004204 0.001284 -0.040200 5.25316 8.80687 0.56589 -0.053702 -0.042992 -0.039330 1.42593 0.88614 -0.11989 0.039107 0.018531 0.043205 1.00299 14.44012 0.27107 -0.007033 -0.029947 -0.011540 7.50549 2.82892 4.10090 -0.010019 0.016793 -0.009594 7.73561 13.38027 3.56821 -0.012793 0.037877 0.029337 5.11318 0.17988 7.93353 0.012083 -0.016404 0.027865 -0.29930 7.57181 8.35747 0.022168 -0.044390 -0.006402 0.52084 6.32153 8.95323 -0.030352 0.001806 -0.018284 3.70391 7.89072 -0.04372 0.004509 0.022329 0.032277 3.14280 6.42698 -0.28590 0.022624 0.047206 0.025925 6.64967 10.66013 4.66375 0.002959 -0.005932 -0.012547 6.74422 5.53845 5.28692 -0.000484 -0.005677 -0.008167 7.52659 10.35263 5.95702 0.014473 -0.006992 0.004999 7.29115 5.44137 6.86762 -0.017081 -0.008994 0.026046 2.47004 15.07547 8.35176 0.007235 -0.046536 -0.005855 2.50729 0.76031 9.71168 0.003579 -0.033160 0.000040 1.31791 14.92063 9.35051 -0.040119 0.032814 0.023855 3.66373 1.84462 9.97828 -0.087116 -0.017734 0.001185 7.74330 11.37121 9.56803 -0.019902 -0.017834 0.005005 7.92768 5.03705 8.74768 -0.003868 -0.001474 -0.010582 6.40683 10.49733 9.71375 0.019714 0.001094 -0.007249 6.36730 5.28791 8.80248 0.019287 -0.009117 0.013117 0.24347 10.14587 6.16502 0.006237 0.037345 0.000619 0.81709 6.09475 5.92321 0.023586 0.012387 0.015415 0.25597 11.41888 7.05127 -0.011693 -0.003810 0.018076 1.20878 4.96359 6.94677 -0.003687 0.030557 -0.009941 3.67750 8.23621 3.14486 0.040123 -0.059168 -0.017719 3.99446 6.82391 2.59917 -0.014045 0.074908 0.028207 7.62675 1.93130 0.80722 0.003400 -0.009687 -0.001215 7.76122 0.96630 -0.39171 0.019337 0.039483 -0.004252 5.06497 -0.80778 9.26405 -0.052295 -0.025453 0.007554 3.83851 -1.49436 9.96753 0.027162 0.011496 -0.024875 1.42745 2.58753 4.99899 -0.012831 0.001635 -0.040733 1.72309 13.65423 4.78151 -0.005068 0.008351 0.006221 0.64682 2.08570 3.72969 -0.017560 0.008877 0.013411 0.77959 14.32672 3.73815 -0.012427 0.002169 -0.003531 6.24365 7.46607 0.39333 -0.024458 -0.005406 0.026205 5.25572 9.08666 1.52602 -0.018157 0.015767 0.003137 7.73482 6.97719 0.55562 0.057091 0.028718 0.007884 5.65766 9.56312 0.09893 -0.070144 -0.020517 0.029175 0.58701 1.31073 0.18151 0.010737 -0.009214 -0.005728 0.03280 14.38924 0.27880 0.003633 -0.004036 -0.021352 2.18176 1.33373 0.31649 -0.053813 -0.029384 -0.041975 1.24085 15.44355 0.16548 0.024606 0.018466 0.005408 7.41430 1.87531 4.36082 0.006951 0.014172 0.019071 7.53240 14.30212 3.85441 0.010510 -0.039590 -0.007170 7.04497 2.89641 3.21935 -0.000728 0.009903 -0.014401 7.05942 13.14914 2.86763 -0.009146 -0.020455 -0.002742 5.94868 0.02602 7.44028 -0.009425 0.005445 0.001174 4.41428 -0.16448 7.32194 0.004193 0.028307 0.016080 ----------------------------------------------------------------------------------- total drift: 0.003547 -0.064575 0.041328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6076463749 eV energy without entropy= -680.6076463749 energy(sigma->0) = -680.60764637 d Force = 0.7069362E-02[ 0.550E-02, 0.864E-02] d Energy = 0.7201646E-02-0.132E-03 d Force =-0.1525433E+02[-0.152E+02,-0.153E+02] d Ewald =-0.1525430E+02-0.279E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007202 1 .order -0.007069 -0.008640 -0.005499 (g-gl).g = 0.321E-01 g.g = 0.308E-01 gl.gl = 0.383E-01 g(Force) = 0.308E-01 g(Stress)= 0.000E+00 ortho =-0.366E-02 gamma = 0.83818 trial = 0.31097 opt step = 0.85541 (harmonic = 0.85541) maximal distance =0.02809484 next E = -680.612328 (d E = -0.01188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2156853E-01 (-0.1008087E+01) number of electron 559.9999928 magnetization augmentation part 34.7786637 magnetization free energy = -0.671084192863E+03 energy without entropy= -0.671084192863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2189695E-01 (-0.2397186E-01) number of electron 559.9999928 magnetization augmentation part 34.7788277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.671106089818E+03 energy without entropy= -0.671106089818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1093167E-02 (-0.4263263E-03) number of electron 559.9999928 magnetization augmentation part 34.7785153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 1.0188 1.9099 free energy = -0.671104996650E+03 energy without entropy= -0.671104996650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7488752E-04 (-0.4260861E-03) number of electron 559.9999928 magnetization augmentation part 34.7787457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.0419 0.9481 0.9481 free energy = -0.671104921763E+03 energy without entropy= -0.671104921763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2307317E-04 (-0.7263821E-04) number of electron 559.9999928 magnetization augmentation part 34.7787457 magnetization free energy = -0.671104898690E+03 energy without entropy= -0.671104898690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0591 2 -39.1323 3 -38.5000 4 -38.7962 5 -38.4707 6 -38.6492 7 -38.8348 8 -38.6628 9 -42.8987 10 -42.7057 11 -43.1965 12 -43.3953 13 -43.7612 14 -43.5249 15 -43.4268 16 -43.3461 17 -98.3470 18 -98.2801 19 -98.2865 20 -98.5731 21 -99.0195 22 -98.3438 23 -98.0334 24 -97.8612 25 -97.5444 26 -96.9658 27 -96.8441 28 -97.3810 29 -96.7989 30 -96.5682 31 -97.6429 32 -97.1999 33 -78.1092 34 -77.9444 35 -77.8630 36 -77.9974 37 -78.2129 38 -77.7154 39 -77.6794 40 -77.8900 41 -77.6239 42 -78.3488 43 -78.1080 44 -78.5194 45 -78.0305 46 -78.0185 47 -77.6768 48 -77.9886 49 -79.5243 50 -79.8741 51 -78.9449 52 -78.5386 53 -78.7267 54 -79.1753 55 -78.7551 56 -78.2221 57 -78.7153 58 -78.9759 59 -79.5197 60 -77.7438 61 -77.5586 62 -78.6794 63 -77.4825 64 -78.4997 65 -78.1100 66 -78.6961 67 -78.1057 68 -77.4590 69 -77.5336 70 -77.9866 71 -77.4464 72 -78.6192 73 -78.0083 74 -77.5721 75 -77.4360 76 -77.8334 77 -78.9349 78 -78.6483 79 -79.0292 80 -79.1151 81 -79.4506 82 -77.8947 83 -78.5488 84 -78.4513 85 -78.6294 86 -78.7541 87 -42.4723 88 -43.2074 89 -43.0185 90 -43.5946 91 -42.3472 92 -42.3592 93 -42.2849 94 -41.4377 95 -41.9787 96 -41.8512 97 -42.0968 98 -43.0804 99 -42.0061 100 -41.8477 101 -41.8543 102 -41.6131 103 -42.3318 104 -42.5968 105 -41.8338 106 -42.4233 107 -42.7073 108 -43.0281 109 -41.4289 110 -41.9890 111 -41.8539 112 -42.3299 113 -42.0678 114 -42.3738 115 -41.9023 116 -41.8447 117 -42.2021 118 -42.4191 119 -42.6426 120 -43.1995 121 -41.2799 122 -42.6380 123 -41.5465 124 -40.8360 125 -41.8760 126 -42.1478 127 -41.6974 128 -41.6477 129 -42.4081 130 -42.1848 E-fermi : -3.4978 XC(G=0): -4.1843 alpha+bet : -3.3226 Fermi energy: -3.4978425636 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8563 2.00000 2 -31.7930 2.00000 3 -31.5657 2.00000 4 -31.5204 2.00000 5 -31.3963 2.00000 6 -31.3626 2.00000 7 -31.2515 2.00000 8 -31.2086 2.00000 9 -27.4017 2.00000 10 -26.9513 2.00000 11 -26.6853 2.00000 12 -26.6838 2.00000 13 -26.6779 2.00000 14 -26.6242 2.00000 15 -26.3765 2.00000 16 -26.2571 2.00000 17 -24.5108 2.00000 18 -24.1264 2.00000 19 -24.0722 2.00000 20 -24.0705 2.00000 21 -23.8608 2.00000 22 -23.6998 2.00000 23 -23.6875 2.00000 24 -23.6314 2.00000 25 -23.6182 2.00000 26 -23.5677 2.00000 27 -23.4407 2.00000 28 -23.3881 2.00000 29 -23.3623 2.00000 30 -23.3285 2.00000 31 -23.2949 2.00000 32 -23.2883 2.00000 33 -23.2041 2.00000 34 -23.1897 2.00000 35 -23.1751 2.00000 36 -23.1340 2.00000 37 -23.0754 2.00000 38 -22.9172 2.00000 39 -22.8732 2.00000 40 -22.8177 2.00000 41 -22.7379 2.00000 42 -22.7131 2.00000 43 -22.6460 2.00000 44 -22.6040 2.00000 45 -22.5947 2.00000 46 -22.5561 2.00000 47 -22.5229 2.00000 48 -22.4857 2.00000 49 -22.4584 2.00000 50 -22.4498 2.00000 51 -22.4432 2.00000 52 -22.4345 2.00000 53 -22.4193 2.00000 54 -22.3849 2.00000 55 -22.3095 2.00000 56 -22.2883 2.00000 57 -22.2715 2.00000 58 -22.2211 2.00000 59 -22.1990 2.00000 60 -22.0761 2.00000 61 -21.9179 2.00000 62 -21.7623 2.00000 63 -17.3388 2.00000 64 -17.1740 2.00000 65 -17.0694 2.00000 66 -16.8776 2.00000 67 -16.6425 2.00000 68 -16.4626 2.00000 69 -16.3925 2.00000 70 -16.2326 2.00000 71 -15.4220 2.00000 72 -15.3494 2.00000 73 -15.3335 2.00000 74 -15.3103 2.00000 75 -15.2945 2.00000 76 -15.2307 2.00000 77 -15.1427 2.00000 78 -15.0995 2.00000 79 -15.0524 2.00000 80 -15.0407 2.00000 81 -15.0195 2.00000 82 -15.0169 2.00000 83 -14.9769 2.00000 84 -14.9394 2.00000 85 -14.8790 2.00000 86 -14.8699 2.00000 87 -14.8577 2.00000 88 -14.8430 2.00000 89 -14.8263 2.00000 90 -14.7784 2.00000 91 -14.7628 2.00000 92 -14.7520 2.00000 93 -14.6968 2.00000 94 -14.6727 2.00000 95 -13.1006 2.00000 96 -12.8817 2.00000 97 -12.6586 2.00000 98 -12.6382 2.00000 99 -12.5011 2.00000 100 -12.3353 2.00000 101 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23021 8.32147 3.83939 -0.023392 0.000047 0.008633 5.31181 7.88682 6.45924 0.017186 0.004842 -0.020812 5.65629 13.13506 5.96129 0.013210 -0.001741 0.014729 5.72332 2.85023 6.55939 0.011994 0.003158 -0.001840 0.10255 0.01022 6.17890 -0.009888 0.015972 0.012589 3.80656 0.17585 3.57384 -0.000683 0.008661 -0.000448 2.85437 4.89215 4.21380 0.012814 -0.018144 0.017070 2.76482 10.98810 4.55069 -0.004607 0.006696 -0.019640 8.98906 12.21583 4.72268 -0.004686 -0.005080 0.023368 8.87921 4.01307 5.09308 -0.019892 -0.045770 0.006518 1.92266 13.15354 1.44087 0.054993 0.031059 0.025468 1.71100 2.86938 8.56625 -0.046884 0.019877 0.013406 1.65408 7.61371 1.46459 0.021020 0.043482 0.073634 2.20510 8.11124 8.06994 -0.068024 -0.033609 0.013911 6.53682 4.97363 1.39471 -0.085487 -0.047948 0.034326 5.75516 12.85550 9.49199 0.028638 -0.028460 0.009584 8.51089 13.40489 7.88527 -0.152535 -0.127774 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----------------------------------------------------------------------------------- total drift: 0.058348 0.000146 0.016891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6111452455 eV energy without entropy= -680.6111452455 energy(sigma->0) = -680.61114525 d Force = 0.3715779E-02[-0.220E-02, 0.963E-02] d Energy = 0.3498871E-02 0.217E-03 d Force =-0.2663570E+02[-0.266E+02,-0.267E+02] d Ewald =-0.2663550E+02-0.199E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3653562E-03 (-0.1926701E+00) number of electron 559.9999936 magnetization augmentation part 34.7820971 magnetization free energy = -0.671104556407E+03 energy without entropy= -0.671104556407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4253444E-02 (-0.4616563E-02) number of electron 559.9999936 magnetization augmentation part 34.7813844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 0.9700 free energy = -0.671108809851E+03 energy without entropy= -0.671108809851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1557111E-03 (-0.8490188E-04) number of electron 559.9999936 magnetization augmentation part 34.7818044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 1.0175 2.0033 free energy = -0.671108654140E+03 energy without entropy= -0.671108654140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5094840E-04 (-0.8881662E-04) number of electron 559.9999936 magnetization augmentation part 34.7818044 magnetization free energy = -0.671108705088E+03 energy without entropy= -0.671108705088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0576 2 -39.1311 3 -38.4990 4 -38.7963 5 -38.4736 6 -38.6526 7 -38.8345 8 -38.6615 9 -42.8984 10 -42.7050 11 -43.1909 12 -43.3992 13 -43.7567 14 -43.5212 15 -43.4225 16 -43.3475 17 -98.3444 18 -98.2763 19 -98.2848 20 -98.5773 21 -99.0135 22 -98.3419 23 -98.0352 24 -97.8590 25 -97.5418 26 -96.9642 27 -96.8457 28 -97.3810 29 -96.7990 30 -96.5704 31 -97.6391 32 -97.2001 33 -78.1149 34 -77.9458 35 -77.8642 36 -77.9976 37 -78.2148 38 -77.7038 39 -77.6705 40 -77.8967 41 -77.6265 42 -78.3468 43 -78.1015 44 -78.5276 45 -78.0279 46 -78.0188 47 -77.6756 48 -77.9906 49 -79.5260 50 -79.8640 51 -78.9427 52 -78.5366 53 -78.7290 54 -79.1737 55 -78.7530 56 -78.2231 57 -78.7135 58 -78.9768 59 -79.5138 60 -77.7389 61 -77.5531 62 -78.6813 63 -77.4933 64 -78.4875 65 -78.1050 66 -78.6995 67 -78.0996 68 -77.4613 69 -77.5359 70 -77.9839 71 -77.4511 72 -78.6129 73 -78.0048 74 -77.5793 75 -77.4294 76 -77.8321 77 -78.9369 78 -78.6492 79 -79.0309 80 -79.1143 81 -79.4580 82 -77.8967 83 -78.5496 84 -78.4508 85 -78.6319 86 -78.7528 87 -42.4727 88 -43.2116 89 -42.9952 90 -43.5924 91 -42.3457 92 -42.3600 93 -42.2815 94 -41.4354 95 -41.9830 96 -41.8409 97 -42.0890 98 -43.0888 99 -42.0058 100 -41.8413 101 -41.8488 102 -41.6173 103 -42.3334 104 -42.5956 105 -41.8293 106 -42.4246 107 -42.7017 108 -43.0272 109 -41.4268 110 -41.9914 111 -41.8577 112 -42.3346 113 -42.0739 114 -42.3733 115 -41.9027 116 -41.8451 117 -42.2061 118 -42.4212 119 -42.6301 120 -43.2178 121 -41.2831 122 -42.6419 123 -41.5560 124 -40.8369 125 -41.8763 126 -42.1591 127 -41.6972 128 -41.6477 129 -42.4070 130 -42.1855 E-fermi : -3.4950 XC(G=0): -4.1840 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length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.641E+02 -.121E+02 0.253E+03 -.643E+02 0.124E+02 -.254E+03 0.150E+00 -.302E+00 0.789E+00 -.118E-04 0.253E-02 0.176E-02 -.729E+02 -.132E+02 -.379E+03 0.729E+02 0.142E+02 0.380E+03 0.109E+00 -.100E+01 -.102E+01 -.235E-02 0.243E-02 0.373E-02 0.626E+02 -.725E+02 -.249E+03 -.629E+02 0.727E+02 0.248E+03 0.215E+00 -.115E+00 0.138E+01 -.109E-01 -.171E-02 -.368E-02 0.958E+02 0.105E+03 -.398E+03 -.952E+02 -.105E+03 0.399E+03 -.609E+00 -.277E-01 -.641E+00 -.398E-02 -.130E-02 0.411E-02 -.372E+02 0.241E+02 -.208E+03 0.369E+02 -.243E+02 0.209E+03 0.194E+00 0.219E+00 -.696E+00 0.174E-02 0.510E-03 -.611E-03 -.236E+02 -.203E+02 0.432E+03 0.233E+02 0.199E+02 -.433E+03 0.257E+00 0.517E+00 0.675E+00 -.247E-02 -.630E-02 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0.758E+01 0.720E+01 -.519E-12 0.153E-12 -.562E-11 -.461E+02 -.767E+01 -.723E+01 0.394E-02 0.628E-01 0.455E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23150 8.32064 3.83941 -0.022530 -0.003727 0.010616 5.31283 7.88766 6.45931 0.019470 0.004624 -0.020431 5.65573 13.13393 5.96137 0.015558 0.000249 0.016620 5.72338 2.85140 6.56015 0.016420 0.003162 0.000049 0.10166 0.01055 6.17940 -0.011168 0.017448 0.014708 3.80645 0.17552 3.57449 -0.001435 0.009711 0.000143 2.85395 4.89194 4.21422 0.014306 -0.019761 0.015222 2.76448 10.98681 4.55105 -0.005498 0.003234 -0.020603 8.98876 12.21554 4.72244 -0.005973 -0.006325 0.028385 8.88020 4.01333 5.09400 -0.026629 -0.041629 0.003661 1.92112 13.15375 1.44237 0.063813 0.025432 0.030646 1.71211 2.87027 8.56655 -0.050276 0.008590 0.013280 1.65452 7.61370 1.46347 0.023409 0.046711 0.086743 2.20578 8.11063 8.07044 -0.070397 -0.028821 0.011851 6.53669 4.97230 1.39500 -0.076224 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5.54300 3.62743 -0.016115 0.034544 -0.062890 0.07663 10.75263 3.41731 0.016625 0.057368 0.030080 4.26367 2.92753 3.09942 -0.043977 -0.031374 0.169159 4.41464 13.22132 3.76746 0.012319 -0.002941 -0.047260 8.29244 1.46935 0.24669 -0.043570 -0.015389 -0.022276 4.82719 -1.51311 9.95439 0.059317 0.003776 0.027074 0.80929 2.89896 4.27722 0.083128 -0.015477 0.050466 1.05273 13.40741 4.08176 -0.107813 0.013136 -0.147405 6.83810 6.65839 0.32766 -0.055197 0.101371 -0.022827 5.23208 8.79653 0.56189 -0.003443 0.031644 -0.041688 1.42838 0.88370 -0.12206 -0.030917 -0.001612 0.020171 1.00585 14.43677 0.26933 -0.040486 -0.011964 -0.008304 7.50358 2.83174 4.10404 -0.014005 0.001368 0.014839 7.73199 13.37938 3.57295 -0.009297 0.051683 0.031407 5.10679 0.18339 7.93486 -0.018563 -0.030120 0.022732 -0.29767 7.56053 8.35684 -0.032682 -0.023043 -0.040000 0.52810 6.31181 8.94923 -0.034639 0.083872 -0.031872 3.71747 7.89188 -0.01817 -0.059926 -0.027467 0.014888 3.15189 6.42804 -0.28112 0.022271 0.069539 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-0.029566 7.76364 0.98767 -0.41208 0.041081 0.065408 0.032781 5.06092 -0.80880 9.26174 -0.060014 -0.016623 0.004060 3.83618 -1.49703 9.96792 -0.029474 0.022270 -0.030433 1.42454 2.58689 5.00043 -0.044121 0.023605 -0.087258 1.72283 13.65378 4.77510 0.085167 0.037426 0.104318 0.64399 2.08256 3.73149 -0.023704 0.014156 0.006729 0.77687 14.32878 3.73612 0.011940 -0.062211 0.027385 6.24455 7.46744 0.39263 0.056108 -0.106115 0.024814 5.24347 9.08434 1.52050 -0.013634 0.012820 -0.005892 7.74007 6.98007 0.56823 0.023553 0.026000 0.001523 5.61223 9.55699 0.07951 -0.083638 -0.058037 0.062932 0.58931 1.30810 0.18110 0.037501 -0.013069 -0.012949 0.03606 14.38257 0.26304 -0.010129 -0.005292 -0.022063 2.18500 1.32948 0.31186 -0.013085 0.002666 -0.013134 1.24118 15.44003 0.16432 0.040597 0.035623 0.000657 7.41391 1.87839 4.36542 0.009085 0.014145 0.023045 7.53128 14.30241 3.85749 0.011453 -0.047064 -0.008479 7.04180 2.89506 3.22325 0.001923 0.024743 -0.031470 7.05792 13.15004 2.86991 -0.013065 -0.023860 -0.005926 5.93945 0.03065 7.43791 0.024187 -0.003163 -0.017097 4.40519 -0.15984 7.32514 0.011377 0.027640 0.018734 ----------------------------------------------------------------------------------- total drift: 0.027403 -0.033876 0.018085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6164794181 eV energy without entropy= -680.6164794181 energy(sigma->0) = -680.61647942 d Force = 0.4780237E-02[ 0.343E-02, 0.613E-02] d Energy = 0.5334173E-02-0.554E-03 d Force =-0.1304255E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1304255E+02-0.334E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005334 1 .order -0.004780 -0.006132 -0.003429 (g-gl).g = 0.546E-01 g.g = 0.544E-01 gl.gl = 0.308E-01 g(Force) = 0.544E-01 g(Stress)= 0.000E+00 ortho =-0.403E-02 gamma = 1.77135 trial = 0.12964 opt step = 0.18860 (harmonic = 0.29406) maximal distance =0.01114890 next E = -680.617311 (d E = -0.00617) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3868208E-03 (-0.4049156E-01) number of electron 559.9999940 magnetization augmentation part 34.7836633 magnetization free energy = -0.671109040961E+03 energy without entropy= -0.671109040961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9024675E-03 (-0.1012838E-02) number of electron 559.9999940 magnetization augmentation part 34.7831805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 0.9682 free energy = -0.671109943428E+03 energy without entropy= -0.671109943428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2771550E-04 (-0.2164297E-04) number of electron 559.9999940 magnetization augmentation part 34.7831805 magnetization free energy = -0.671109915713E+03 energy without entropy= -0.671109915713E+03 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-4.25065 Kinetic 10164.33665 10212.59116 10318.70321 -50.39084 -22.52599 -70.80054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.03615 -10.85041 -8.23963 0.28314 0.19424 0.55771 ------------------------------------------------------------------------------------- Total -5.69347 -4.83325 -3.38920 -2.80284 0.22193 0.72026 in kB -2.57264 -2.18394 -1.53144 -1.26648 0.10028 0.32546 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23209 8.32026 3.83942 -0.023236 -0.005669 0.010132 5.31329 7.88804 6.45934 0.019845 0.004326 -0.021443 5.65548 13.13342 5.96141 0.015957 0.000595 0.015783 5.72342 2.85193 6.56049 0.015698 0.002842 0.001137 0.10125 0.01070 6.17963 -0.011921 0.017836 0.015131 3.80640 0.17536 3.57478 -0.002174 0.009606 0.000183 2.85375 4.89184 4.21441 0.014690 -0.019134 0.014013 2.76433 10.98623 4.55121 -0.007083 0.001947 -0.021417 8.98862 12.21541 4.72233 -0.005306 -0.006780 0.030174 8.88065 4.01345 5.09442 -0.031261 -0.042123 0.000930 1.92042 13.15385 1.44305 0.069633 0.021208 0.030920 1.71261 2.87068 8.56669 -0.052643 0.004181 0.013088 1.65473 7.61370 1.46296 0.023740 0.047037 0.093084 2.20609 8.11035 8.07067 -0.070726 -0.027281 0.010047 6.53663 4.97169 1.39513 -0.072890 -0.024658 0.030050 5.75420 12.85528 9.49219 0.032444 -0.028585 0.006382 8.51038 13.40511 7.88679 -0.112335 -0.076959 -0.004401 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----------------------------------------------------------------------------------- total drift: 0.044396 0.010946 0.082388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6183876798 eV energy without entropy= -680.6183876798 energy(sigma->0) = -680.61838768 d Force = 0.1613286E-02[ 0.167E-02, 0.156E-02] d Energy = 0.1908262E-02-0.295E-03 d Force =-0.5928046E+01[-0.593E+01,-0.593E+01] d Ewald =-0.5928046E+01 0.511E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1821741E-02 (-0.1585909E+00) number of electron 559.9999946 magnetization augmentation part 34.7868540 magnetization free energy = -0.671108121687E+03 energy without entropy= -0.671108121687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3284445E-02 (-0.3655172E-02) number of electron 559.9999946 magnetization augmentation part 34.7861381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9830 0.9830 free energy = -0.671111406133E+03 energy without entropy= -0.671111406133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1161212E-03 (-0.7676372E-04) number of electron 559.9999946 magnetization augmentation part 34.7865333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0366 1.9470 free energy = -0.671111290011E+03 energy without entropy= -0.671111290011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1871664E-04 (-0.6585026E-04) number of electron 559.9999946 magnetization augmentation part 34.7865333 magnetization free energy = -0.671111308728E+03 energy without entropy= -0.671111308728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0576 2 -39.1299 3 -38.4983 4 -38.7935 5 -38.4753 6 -38.6560 7 -38.8318 8 -38.6598 9 -42.8985 10 -42.7026 11 -43.1824 12 -43.4040 13 -43.7504 14 -43.5154 15 -43.4179 16 -43.3522 17 -98.3419 18 -98.2732 19 -98.2849 20 -98.5808 21 -99.0076 22 -98.3391 23 -98.0357 24 -97.8571 25 -97.5380 26 -96.9632 27 -96.8461 28 -97.3801 29 -96.7983 30 -96.5727 31 -97.6340 32 -97.2005 33 -78.1210 34 -77.9466 35 -77.8664 36 -78.0039 37 -78.2178 38 -77.6877 39 -77.6635 40 -77.9009 41 -77.6260 42 -78.3465 43 -78.0963 44 -78.5385 45 -78.0203 46 -78.0157 47 -77.6784 48 -77.9916 49 -79.5281 50 -79.8446 51 -78.9406 52 -78.5335 53 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0.664E+01 0.772E+01 0.504E-12 -.586E-12 0.438E-11 -.471E+02 -.674E+01 -.769E+01 0.254E-03 0.538E-01 0.450E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23326 8.31951 3.83943 -0.023370 -0.007766 0.012693 5.31422 7.88880 6.45941 0.020242 0.003651 -0.020456 5.65498 13.13240 5.96149 0.019235 0.003793 0.017417 5.72348 2.85300 6.56118 0.017862 0.003209 0.003138 0.10044 0.01099 6.18009 -0.010893 0.019604 0.016242 3.80630 0.17505 3.57538 -0.003167 0.011138 -0.000130 2.85337 4.89165 4.21479 0.018508 -0.020107 0.011312 2.76403 10.98506 4.55154 -0.006237 0.000466 -0.023950 8.98834 12.21515 4.72212 -0.005243 -0.007236 0.034958 8.88155 4.01369 5.09526 -0.037051 -0.040047 -0.001320 1.91901 13.15404 1.44441 0.072497 0.017984 0.035305 1.71361 2.87149 8.56697 -0.052392 -0.005171 0.011792 1.65514 7.61370 1.46195 0.024838 0.052165 0.107170 2.20670 8.10979 8.07113 -0.072002 -0.024140 0.007781 6.53651 4.97048 1.39539 -0.064434 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-0.003572 -0.018037 0.006019 5.93587 0.03250 7.43683 0.023612 -0.002765 -0.016436 4.40160 -0.15779 7.32657 0.007121 0.025246 0.013836 ----------------------------------------------------------------------------------- total drift: 0.035523 -0.039190 0.071500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6211807871 eV energy without entropy= -680.6211807871 energy(sigma->0) = -680.62118079 d Force = 0.2346104E-02[ 0.136E-02, 0.333E-02] d Energy = 0.2793107E-02-0.447E-03 d Force =-0.1184855E+02[-0.118E+02,-0.119E+02] d Ewald =-0.1184855E+02-0.182E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1434537E-01 (-0.6412185E+00) number of electron 559.9999954 magnetization augmentation part 34.7930745 magnetization free energy = -0.671096944637E+03 energy without entropy= -0.671096944637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1390113E-01 (-0.1528824E-01) number of electron 559.9999954 magnetization augmentation part 34.7921367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.671110845764E+03 energy without entropy= -0.671110845764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6380777E-03 (-0.2869326E-03) number of electron 559.9999954 magnetization augmentation part 34.7925591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 1.0246 1.9704 free energy = -0.671110207686E+03 energy without entropy= -0.671110207686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1555381E-05 (-0.2951016E-03) number of electron 559.9999954 magnetization augmentation part 34.7933667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.1265 0.9268 0.9268 free energy = -0.671110209241E+03 energy without entropy= -0.671110209241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2147203E-04 (-0.5167489E-04) number of electron 559.9999954 magnetization augmentation part 34.7933667 magnetization free energy = -0.671110187769E+03 energy without entropy= -0.671110187769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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-22.41486 -71.67740 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04572 -10.85294 -8.23887 0.27960 0.19613 0.55647 ------------------------------------------------------------------------------------- Total -5.01078 -3.83761 -3.17678 -3.03337 0.27296 0.87641 in kB -2.26416 -1.73406 -1.43545 -1.37065 0.12334 0.39601 external pressure = -1.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.066104 -0.007273 0.035206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6228775393 eV energy without entropy= -680.6228775393 energy(sigma->0) = -680.62287754 d Force = 0.7758726E-03[-0.116E-02, 0.272E-02] d Energy = 0.1696752E-02-0.921E-03 d Force =-0.2366709E+02[-0.236E+02,-0.237E+02] d Ewald =-0.2366705E+02-0.343E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2607220E-03 (-0.1987662E+00) number of electron 559.9999952 magnetization augmentation part 34.7921563 magnetization free energy = -0.671110469963E+03 energy without entropy= -0.671110469963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4509777E-02 (-0.5017728E-02) number of electron 559.9999952 magnetization augmentation part 34.7932530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.671114979741E+03 energy without entropy= -0.671114979741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2195505E-03 (-0.1063341E-03) number of electron 559.9999952 magnetization augmentation part 34.7928620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 1.0293 1.8956 free energy = -0.671114760190E+03 energy without entropy= -0.671114760190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2893709E-04 (-0.9252422E-04) number of electron 559.9999952 magnetization augmentation part 34.7928620 magnetization free energy = -0.671114789127E+03 energy without entropy= -0.671114789127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0592 2 -39.1311 3 -38.4983 4 -38.7901 5 -38.4756 6 -38.6596 7 -38.8251 8 -38.6583 9 -42.9022 10 -42.6986 11 -43.1699 12 -43.4050 13 -43.7364 14 -43.5107 15 -43.4163 16 -43.3603 17 -98.3374 18 -98.2663 19 -98.2890 20 -98.5868 21 -98.9949 22 -98.3426 23 -98.0434 24 -97.8513 25 -97.5332 26 -96.9660 27 -96.8506 28 -97.3715 29 -96.7980 30 -96.5714 31 -97.6272 32 -97.1999 33 -78.1332 34 -77.9486 35 -77.8686 36 -78.0117 37 -78.2247 38 -77.6867 39 -77.6459 40 -77.8876 41 -77.6319 42 -78.3580 43 -78.0915 44 -78.5492 45 -78.0118 46 -78.0069 47 -77.6818 48 -77.9918 49 -79.5367 50 -79.8045 51 -78.9400 52 -78.5278 53 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0.533E+01 0.869E+01 -.104E-11 -.217E-12 -.391E-11 -.486E+02 -.539E+01 -.890E+01 0.616E-02 0.489E-01 0.177E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23659 8.31708 3.83966 -0.028873 -0.010690 0.017481 5.31724 7.89117 6.45941 0.016413 0.002773 -0.022032 5.65366 13.12933 5.96193 0.020229 0.008678 0.019288 5.72391 2.85627 6.56331 0.020720 -0.003300 -0.001694 0.09785 0.01210 6.18173 -0.009777 0.024063 0.025450 3.80596 0.17424 3.57720 -0.001450 0.016836 0.000300 2.85238 4.89084 4.21607 0.019538 -0.022848 0.011131 2.76304 10.98145 4.55225 -0.002017 -0.003895 -0.029527 8.98742 12.21427 4.72190 -0.011786 0.000434 0.049148 8.88378 4.01407 5.09768 -0.054037 -0.031811 -0.013226 1.91554 13.15472 1.44905 0.072016 0.007844 0.041124 1.71615 2.87374 8.56791 -0.061016 -0.028837 -0.001801 1.65663 7.61427 1.46022 0.025074 0.043285 0.133475 2.20784 8.10793 8.07256 -0.065972 -0.004773 0.000499 6.53565 4.96702 1.39640 -0.020683 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-0.027213 -0.022920 7.76781 1.01596 -0.43621 0.007893 0.043284 0.007287 5.05422 -0.81042 9.25891 -0.044801 0.007601 -0.012105 3.83235 -1.49966 9.96751 -0.011825 0.028020 -0.030986 1.41984 2.58670 4.99985 0.025113 -0.008124 -0.020289 1.72478 13.65422 4.77001 -0.011470 -0.000316 0.009222 0.63982 2.07917 3.73393 -0.021423 0.022819 0.004456 0.77386 14.32948 3.73442 -0.004388 -0.029413 0.014475 6.24732 7.46607 0.39248 0.035721 -0.051477 0.031790 5.22791 9.08174 1.51328 -0.013810 -0.002953 -0.050001 7.74679 6.98429 0.58373 -0.050073 0.021925 -0.015893 5.55374 9.54778 0.05736 -0.052930 -0.006875 0.036399 0.59315 1.30456 0.18026 -0.000354 0.014056 0.004918 0.03972 14.37416 0.24298 -0.028494 -0.006050 -0.019609 2.18889 1.32451 0.30595 0.006254 0.023300 0.004011 1.24274 15.43662 0.16289 0.033726 0.013808 -0.002354 7.41369 1.88259 4.37177 0.005750 0.004045 0.025007 7.53012 14.30181 3.86116 -0.007560 0.028159 0.012219 7.03799 2.89413 3.22719 0.019017 0.031626 -0.016075 7.05579 13.15052 2.87270 0.001163 -0.011223 0.017980 5.92876 0.03627 7.43448 0.000646 0.000319 -0.000882 4.39425 -0.15336 7.32958 -0.005903 0.018387 0.001985 ----------------------------------------------------------------------------------- total drift: 0.060176 -0.006092 -0.031255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6292954925 eV energy without entropy= -680.6292954925 energy(sigma->0) = -680.62929549 d Force = 0.5885262E-02[ 0.332E-02, 0.845E-02] d Energy = 0.6417953E-02-0.533E-03 d Force =-0.8326219E+01[-0.833E+01,-0.833E+01] d Ewald =-0.8326220E+01 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006418 1 .order -0.005885 -0.008446 -0.003324 (g-gl).g = 0.325E-01 g.g = 0.428E-01 gl.gl = 0.544E-01 g(Force) = 0.428E-01 g(Stress)= 0.000E+00 ortho =-0.494E-02 gamma = 0.59769 trial = 0.21218 opt step = 0.28688 (harmonic = 0.34990) maximal distance =0.01014185 next E = -680.629904 (d E = -0.00703) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1092551E-03 (-0.2501282E-01) number of electron 559.9999951 magnetization augmentation part 34.7923636 magnetization free energy = -0.671114869445E+03 energy without entropy= -0.671114869445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5842385E-03 (-0.6684174E-03) number of electron 559.9999951 magnetization augmentation part 34.7928150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.671115453684E+03 energy without entropy= -0.671115453684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2682401E-04 (-0.1700702E-04) number of electron 559.9999951 magnetization augmentation part 34.7928150 magnetization free energy = -0.671115426860E+03 energy without entropy= -0.671115426860E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0595 2 -39.1323 3 -38.4987 4 -38.7907 5 -38.4747 6 -38.6592 7 -38.8239 8 -38.6586 9 -42.9035 10 -42.6982 11 -43.1694 12 -43.4029 13 -43.7342 14 -43.5122 15 -43.4175 16 -43.3607 17 -98.3373 18 -98.2680 19 -98.2901 20 -98.5874 21 -98.9938 22 -98.3403 23 -98.0418 24 -97.8516 25 -97.5333 26 -96.9672 27 -96.8508 28 -97.3696 29 -96.7978 30 -96.5700 31 -97.6270 32 -97.1989 33 -78.1315 34 -77.9494 35 -77.8668 36 -78.0197 37 -78.2275 38 -77.6924 39 -77.6462 40 -77.8784 41 -77.6320 42 -78.3651 43 -78.0936 44 -78.5457 45 -78.0084 46 -78.0014 47 -77.6861 48 -77.9921 49 -79.5381 50 -79.7937 51 -78.9410 52 -78.5268 53 -78.7216 54 -79.1487 55 -78.7549 56 -78.2350 57 -78.7113 58 -78.9731 59 -79.4972 60 -77.7579 61 -77.5379 62 -78.6807 63 -77.5070 64 -78.4417 65 -78.0808 66 -78.7024 67 -78.0876 68 -77.4747 69 -77.5344 70 -77.9897 71 -77.4451 72 -78.5879 73 -78.0199 74 -77.5605 75 -77.4229 76 -77.8264 77 -78.9358 78 -78.6505 79 -79.0428 80 -79.1035 81 -79.5148 82 -77.9068 83 -78.5477 84 -78.4496 85 -78.6404 86 -78.7542 87 -42.4699 88 -43.2497 89 -42.9072 90 -43.5657 91 -42.3508 92 -42.3596 93 -42.2827 94 -41.4258 95 -41.9607 96 -41.8301 97 -42.0259 98 -43.0725 99 -42.0279 100 -41.8267 101 -41.8383 102 -41.6402 103 -42.3425 104 -42.5904 105 -41.8175 106 -42.4165 107 -42.6857 108 -43.0409 109 -41.4316 110 -42.0026 111 -41.8639 112 -42.3243 113 -42.1073 114 -42.3344 115 -41.8998 116 -41.8683 117 -42.2586 118 -42.4332 119 -42.5980 120 -43.2849 121 -41.3051 122 -42.6424 123 -41.5680 124 -40.8302 125 -41.8800 126 -42.1899 127 -41.6932 128 -41.6482 129 -42.3889 130 -42.1884 E-fermi : -3.4864 XC(G=0): -4.1820 alpha+bet : -3.3226 Fermi energy: -3.4864181353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.3124 2.00000 102 -12.1822 2.00000 103 -12.0025 2.00000 104 -11.8253 2.00000 105 -11.7527 2.00000 106 -11.7496 2.00000 107 -11.6909 2.00000 108 -11.6586 2.00000 109 -11.5724 2.00000 110 -11.5383 2.00000 111 -11.4379 2.00000 112 -11.3709 2.00000 113 -11.2614 2.00000 114 -11.2316 2.00000 115 -11.1365 2.00000 116 -11.0711 2.00000 117 -11.0262 2.00000 118 -10.9861 2.00000 119 -10.9575 2.00000 120 -10.9417 2.00000 121 -10.8710 2.00000 122 -10.7977 2.00000 123 -10.7812 2.00000 124 -10.5816 2.00000 125 -10.5440 2.00000 126 -10.4805 2.00000 127 -10.3686 2.00000 128 -10.3454 2.00000 129 -10.2824 2.00000 130 -10.2425 2.00000 131 -10.1798 2.00000 132 -10.0528 2.00000 133 -10.0067 2.00000 134 -9.9448 2.00000 135 -9.9341 2.00000 136 -9.7926 2.00000 137 -9.7700 2.00000 138 -9.6608 2.00000 139 -9.6375 2.00000 140 -9.5801 2.00000 141 -9.4869 2.00000 142 -9.4391 2.00000 143 -9.3655 2.00000 144 -9.3322 2.00000 145 -9.3152 2.00000 146 -9.2985 2.00000 147 -9.2722 2.00000 148 -9.2225 2.00000 149 -9.1674 2.00000 150 -9.0943 2.00000 151 -9.0854 2.00000 152 -9.0541 2.00000 153 -9.0430 2.00000 154 -8.9177 2.00000 155 -8.8834 2.00000 156 -8.8139 2.00000 157 -8.7419 2.00000 158 -8.5832 2.00000 159 -8.5262 2.00000 160 -8.4487 2.00000 161 -8.2810 2.00000 162 -8.2365 2.00000 163 -8.1729 2.00000 164 -8.0686 2.00000 165 -8.0547 2.00000 166 -7.8736 2.00000 167 -7.7086 2.00000 168 -7.6370 2.00000 169 -7.5317 2.00000 170 -7.4683 2.00000 171 -7.3663 2.00000 172 -7.2263 2.00000 173 -7.1884 2.00000 174 -7.1617 2.00000 175 -7.0925 2.00000 176 -7.0374 2.00000 177 -7.0275 2.00000 178 -7.0030 2.00000 179 -6.9745 2.00000 180 -6.9309 2.00000 181 -6.8909 2.00000 182 -6.8547 2.00000 183 -6.8358 2.00000 184 -6.8092 2.00000 185 -6.7583 2.00000 186 -6.7346 2.00000 187 -6.6862 2.00000 188 -6.6846 2.00000 189 -6.6250 2.00000 190 -6.6016 2.00000 191 -6.5829 2.00000 192 -6.5415 2.00000 193 -6.4991 2.00000 194 -6.4898 2.00000 195 -6.4728 2.00000 196 -6.4597 2.00000 197 -6.4305 2.00000 198 -6.3740 2.00000 199 -6.3542 2.00000 200 -6.3473 2.00000 201 -6.3427 2.00000 202 -6.3007 2.00000 203 -6.2774 2.00000 204 -6.2213 2.00000 205 -6.2134 2.00000 206 -6.2010 2.00000 207 -6.1595 2.00000 208 -6.1458 2.00000 209 -6.1416 2.00000 210 -6.0729 2.00000 211 -6.0419 2.00000 212 -6.0180 2.00000 213 -5.9949 2.00000 214 -5.9792 2.00000 215 -5.9621 2.00000 216 -5.9460 2.00000 217 -5.9079 2.00000 218 -5.8934 2.00000 219 -5.8080 2.00000 220 -5.7198 2.00000 221 -5.7021 2.00000 222 -5.6953 2.00000 223 -5.6632 2.00000 224 -5.6497 2.00000 225 -5.6468 2.00000 226 -5.5977 2.00000 227 -5.5920 2.00000 228 -5.5569 2.00000 229 -5.5405 2.00000 230 -5.4786 2.00000 231 -5.4649 2.00000 232 -5.4454 2.00000 233 -5.3904 2.00000 234 -5.2899 2.00000 235 -5.2558 2.00000 236 -5.2353 2.00000 237 -5.1731 2.00000 238 -5.1518 2.00000 239 -5.1202 2.00000 240 -5.1136 2.00000 241 -5.0660 2.00000 242 -5.0431 2.00000 243 -4.9396 2.00000 244 -4.9246 2.00000 245 -4.8956 2.00000 246 -4.8716 2.00000 247 -4.8584 2.00000 248 -4.7693 2.00000 249 -4.7480 2.00000 250 -4.7308 2.00000 251 -4.6680 2.00000 252 -4.6463 2.00000 253 -4.6139 2.00000 254 -4.5892 2.00000 255 -4.5710 2.00000 256 -4.5591 2.00000 257 -4.5333 2.00000 258 -4.5224 2.00000 259 -4.5140 2.00000 260 -4.4756 2.00000 261 -4.4672 2.00000 262 -4.4425 2.00000 263 -4.4157 2.00000 264 -4.4136 2.00000 265 -4.3611 2.00000 266 -4.3502 2.00000 267 -4.3300 2.00000 268 -4.3147 2.00000 269 -4.2864 2.00000 270 -4.2229 2.00000 271 -4.2041 2.00000 272 -4.1612 2.00000 273 -4.1500 2.00000 274 -4.1122 2.00000 275 -4.0954 2.00000 276 -4.0719 2.00000 277 -4.0542 2.00000 278 -3.9288 2.00000 279 -3.9193 2.00000 280 -3.8313 2.00000 281 0.6943 0.00000 282 1.0609 0.00000 283 1.5322 0.00000 284 1.6260 0.00000 285 1.7562 0.00000 286 1.8723 0.00000 287 2.0333 0.00000 288 2.3895 0.00000 289 2.4186 0.00000 290 2.6558 0.00000 291 2.6993 0.00000 292 2.8146 0.00000 293 2.8505 0.00000 294 2.9031 0.00000 295 2.9465 0.00000 296 3.0076 0.00000 297 3.0574 0.00000 298 3.1252 0.00000 299 3.1752 0.00000 300 3.2057 0.00000 301 3.2208 0.00000 302 3.2422 0.00000 303 3.2660 0.00000 304 3.2944 0.00000 305 3.3647 0.00000 306 3.3903 0.00000 307 3.3971 0.00000 308 3.4777 0.00000 309 3.5259 0.00000 310 3.5712 0.00000 311 3.5953 0.00000 312 3.6227 0.00000 313 3.6318 0.00000 314 3.6650 0.00000 315 3.6979 0.00000 316 3.7191 0.00000 317 3.7681 0.00000 318 3.7832 0.00000 319 3.8255 0.00000 320 3.8673 0.00000 321 3.8884 0.00000 322 3.9417 0.00000 323 3.9780 0.00000 324 4.0360 0.00000 325 4.0590 0.00000 326 4.0699 0.00000 327 4.0835 0.00000 328 4.1350 0.00000 329 4.1412 0.00000 330 4.2092 0.00000 331 4.2333 0.00000 332 4.2588 0.00000 333 4.2798 0.00000 334 4.3208 0.00000 335 4.3248 0.00000 336 4.3474 0.00000 337 4.3768 0.00000 338 4.3992 0.00000 339 4.4076 0.00000 340 4.4354 0.00000 341 4.4669 0.00000 342 4.5025 0.00000 343 4.5185 0.00000 344 4.5229 0.00000 345 4.5435 0.00000 346 4.5776 0.00000 347 4.6001 0.00000 348 4.6176 0.00000 349 4.6639 0.00000 350 4.6690 0.00000 351 4.7137 0.00000 352 4.7258 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8562 2.00000 2 -31.7933 2.00000 3 -31.5549 2.00000 4 -31.5151 2.00000 5 -31.3919 2.00000 6 -31.3722 2.00000 7 -31.2500 2.00000 8 -31.2120 2.00000 9 -27.4277 2.00000 10 -26.9445 2.00000 11 -26.7224 2.00000 12 -26.6856 2.00000 13 -26.6796 2.00000 14 -26.6588 2.00000 15 -26.3556 2.00000 16 -26.2708 2.00000 17 -24.4783 2.00000 18 -24.1159 2.00000 19 -24.0913 2.00000 20 -24.0896 2.00000 21 -23.8532 2.00000 22 -23.7012 2.00000 23 -23.6812 2.00000 24 -23.6307 2.00000 25 -23.6272 2.00000 26 -23.5653 2.00000 27 -23.4500 2.00000 28 -23.3918 2.00000 29 -23.3608 2.00000 30 -23.3285 2.00000 31 -23.3031 2.00000 32 -23.2735 2.00000 33 -23.2023 2.00000 34 -23.1940 2.00000 35 -23.1865 2.00000 36 -23.1137 2.00000 37 -23.0737 2.00000 38 -22.9215 2.00000 39 -22.8752 2.00000 40 -22.8429 2.00000 41 -22.7334 2.00000 42 -22.7182 2.00000 43 -22.6179 2.00000 44 -22.6163 2.00000 45 -22.5946 2.00000 46 -22.5715 2.00000 47 -22.5379 2.00000 48 -22.4609 2.00000 49 -22.4494 2.00000 50 -22.4434 2.00000 51 -22.4414 2.00000 52 -22.4349 2.00000 53 -22.4226 2.00000 54 -22.4213 2.00000 55 -22.3432 2.00000 56 -22.2997 2.00000 57 -22.2984 2.00000 58 -22.2436 2.00000 59 -22.2016 2.00000 60 -22.0649 2.00000 61 -21.9119 2.00000 62 -21.7723 2.00000 63 -17.3216 2.00000 64 -17.1697 2.00000 65 -17.0598 2.00000 66 -16.8724 2.00000 67 -16.6353 2.00000 68 -16.4727 2.00000 69 -16.3920 2.00000 70 -16.2255 2.00000 71 -15.4243 2.00000 72 -15.3502 2.00000 73 -15.3321 2.00000 74 -15.3140 2.00000 75 -15.2969 2.00000 76 -15.2298 2.00000 77 -15.1315 2.00000 78 -15.0898 2.00000 79 -15.0414 2.00000 80 -15.0358 2.00000 81 -15.0134 2.00000 82 -15.0116 2.00000 83 -14.9723 2.00000 84 -14.9374 2.00000 85 -14.8866 2.00000 86 -14.8718 2.00000 87 -14.8596 2.00000 88 -14.8445 2.00000 89 -14.8395 2.00000 90 -14.7865 2.00000 91 -14.7608 2.00000 92 -14.7480 2.00000 93 -14.7037 2.00000 94 -14.6671 2.00000 95 -13.0645 2.00000 96 -12.8990 2.00000 97 -12.6491 2.00000 98 -12.6128 2.00000 99 -12.5005 2.00000 100 -12.3333 2.00000 101 -12.3096 2.00000 102 -12.1813 2.00000 103 -12.0037 2.00000 104 -11.8236 2.00000 105 -11.7575 2.00000 106 -11.7424 2.00000 107 -11.6902 2.00000 108 -11.6580 2.00000 109 -11.5734 2.00000 110 -11.5452 2.00000 111 -11.4325 2.00000 112 -11.3842 2.00000 113 -11.3004 2.00000 114 -11.2291 2.00000 115 -11.1417 2.00000 116 -11.0635 2.00000 117 -11.0551 2.00000 118 -10.9822 2.00000 119 -10.9704 2.00000 120 -10.9398 2.00000 121 -10.8659 2.00000 122 -10.7958 2.00000 123 -10.7294 2.00000 124 -10.6174 2.00000 125 -10.5658 2.00000 126 -10.4732 2.00000 127 -10.3528 2.00000 128 -10.3159 2.00000 129 -10.2792 2.00000 130 -10.2334 2.00000 131 -10.1656 2.00000 132 -10.0440 2.00000 133 -10.0395 2.00000 134 -9.9679 2.00000 135 -9.9103 2.00000 136 -9.7966 2.00000 137 -9.7753 2.00000 138 -9.6667 2.00000 139 -9.6484 2.00000 140 -9.5696 2.00000 141 -9.4863 2.00000 142 -9.4528 2.00000 143 -9.3742 2.00000 144 -9.3504 2.00000 145 -9.3243 2.00000 146 -9.3067 2.00000 147 -9.2697 2.00000 148 -9.1992 2.00000 149 -9.1750 2.00000 150 -9.0715 2.00000 151 -9.0627 2.00000 152 -9.0356 2.00000 153 -9.0116 2.00000 154 -8.9051 2.00000 155 -8.8872 2.00000 156 -8.8196 2.00000 157 -8.7512 2.00000 158 -8.5849 2.00000 159 -8.5654 2.00000 160 -8.4247 2.00000 161 -8.2821 2.00000 162 -8.2631 2.00000 163 -8.1855 2.00000 164 -8.0969 2.00000 165 -8.0639 2.00000 166 -7.7989 2.00000 167 -7.7017 2.00000 168 -7.6040 2.00000 169 -7.5076 2.00000 170 -7.3977 2.00000 171 -7.3497 2.00000 172 -7.2515 2.00000 173 -7.1930 2.00000 174 -7.1593 2.00000 175 -7.0997 2.00000 176 -7.0725 2.00000 177 -7.0353 2.00000 178 -6.9869 2.00000 179 -6.9640 2.00000 180 -6.9230 2.00000 181 -6.9209 2.00000 182 -6.8707 2.00000 183 -6.8464 2.00000 184 -6.7774 2.00000 185 -6.7587 2.00000 186 -6.7346 2.00000 187 -6.6890 2.00000 188 -6.6743 2.00000 189 -6.6493 2.00000 190 -6.6176 2.00000 191 -6.5644 2.00000 192 -6.5352 2.00000 193 -6.4757 2.00000 194 -6.4691 2.00000 195 -6.4563 2.00000 196 -6.4536 2.00000 197 -6.4369 2.00000 198 -6.3784 2.00000 199 -6.3678 2.00000 200 -6.3429 2.00000 201 -6.3326 2.00000 202 -6.3182 2.00000 203 -6.2904 2.00000 204 -6.2692 2.00000 205 -6.2331 2.00000 206 -6.2002 2.00000 207 -6.1738 2.00000 208 -6.1357 2.00000 209 -6.1253 2.00000 210 -6.0866 2.00000 211 -6.0477 2.00000 212 -6.0400 2.00000 213 -5.9961 2.00000 214 -5.9790 2.00000 215 -5.9443 2.00000 216 -5.9399 2.00000 217 -5.9245 2.00000 218 -5.8818 2.00000 219 -5.8123 2.00000 220 -5.7278 2.00000 221 -5.7037 2.00000 222 -5.6940 2.00000 223 -5.6849 2.00000 224 -5.6653 2.00000 225 -5.6449 2.00000 226 -5.6220 2.00000 227 -5.5934 2.00000 228 -5.5657 2.00000 229 -5.5466 2.00000 230 -5.4810 2.00000 231 -5.4756 2.00000 232 -5.4415 2.00000 233 -5.3662 2.00000 234 -5.2713 2.00000 235 -5.2594 2.00000 236 -5.2501 2.00000 237 -5.1586 2.00000 238 -5.1299 2.00000 239 -5.1270 2.00000 240 -5.1144 2.00000 241 -5.0690 2.00000 242 -5.0456 2.00000 243 -4.9629 2.00000 244 -4.9099 2.00000 245 -4.9031 2.00000 246 -4.8743 2.00000 247 -4.8492 2.00000 248 -4.7728 2.00000 249 -4.7282 2.00000 250 -4.7058 2.00000 251 -4.6634 2.00000 252 -4.6472 2.00000 253 -4.6302 2.00000 254 -4.5749 2.00000 255 -4.5710 2.00000 256 -4.5675 2.00000 257 -4.5436 2.00000 258 -4.5229 2.00000 259 -4.5169 2.00000 260 -4.5006 2.00000 261 -4.4839 2.00000 262 -4.4573 2.00000 263 -4.4209 2.00000 264 -4.4029 2.00000 265 -4.3485 2.00000 266 -4.3388 2.00000 267 -4.3251 2.00000 268 -4.3077 2.00000 269 -4.2932 2.00000 270 -4.2250 2.00000 271 -4.2009 2.00000 272 -4.1611 2.00000 273 -4.1551 2.00000 274 -4.1155 2.00000 275 -4.1055 2.00000 276 -4.0817 2.00000 277 -4.0508 2.00000 278 -3.9287 2.00000 279 -3.9223 2.00000 280 -3.8313 2.00000 281 1.1175 0.00000 282 1.3785 0.00000 283 1.4281 0.00000 284 1.6376 0.00000 285 1.8665 0.00000 286 1.9873 0.00000 287 2.0907 0.00000 288 2.1779 0.00000 289 2.2060 0.00000 290 2.4279 0.00000 291 2.4830 0.00000 292 2.5336 0.00000 293 2.5539 0.00000 294 2.6598 0.00000 295 2.8185 0.00000 296 2.9003 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23694 8.31676 3.83973 -0.029123 -0.011058 0.018598 5.31766 7.89147 6.45937 0.016035 0.002567 -0.022657 5.65354 13.12897 5.96203 0.019478 0.008464 0.019027 5.72402 2.85666 6.56357 0.019827 -0.003443 -0.001807 0.09751 0.01228 6.18198 -0.009572 0.025802 0.025867 3.80591 0.17417 3.57742 -0.001775 0.018104 0.000172 2.85230 4.89068 4.21626 0.019182 -0.023615 0.012083 2.76290 10.98101 4.55228 -0.001191 -0.003753 -0.030715 8.98729 12.21415 4.72197 -0.013318 0.003566 0.049845 8.88393 4.01403 5.09795 -0.053981 -0.030120 -0.013652 1.91530 13.15482 1.44973 0.068822 0.008461 0.040111 1.71634 2.87395 8.56805 -0.062959 -0.029856 -0.005157 1.65686 7.61447 1.46032 0.025662 0.040702 0.132889 2.20781 8.10767 8.07275 -0.063178 -0.002077 -0.001123 6.53543 4.96665 1.39656 -0.011796 0.055022 0.013000 5.75200 12.85433 9.49273 0.025751 -0.017029 -0.003859 8.50859 13.40607 7.89050 0.037301 0.067311 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0.018344 0.001078 ----------------------------------------------------------------------------------- total drift: 0.047146 -0.046854 -0.015003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6305730273 eV energy without entropy= -680.6305730273 energy(sigma->0) = -680.63057303 d Force = 0.1089090E-02[ 0.101E-02, 0.117E-02] d Energy = 0.1277535E-02-0.188E-03 d Force =-0.2931064E+01[-0.293E+01,-0.293E+01] d Ewald =-0.2931063E+01-0.505E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2257237E-02 (-0.9794323E-01) number of electron 559.9999949 magnetization augmentation part 34.7920666 magnetization free energy = -0.671113196446E+03 energy without entropy= -0.671113196446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2093147E-02 (-0.2391674E-02) number of electron 559.9999949 magnetization augmentation part 34.7928673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 1.0239 free energy = -0.671115289593E+03 energy without entropy= -0.671115289593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9874349E-04 (-0.5564630E-04) number of electron 559.9999949 magnetization augmentation part 34.7928673 magnetization free energy = -0.671115190850E+03 energy without entropy= -0.671115190850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0601 2 -39.1343 3 -38.4994 4 -38.7917 5 -38.4735 6 -38.6583 7 -38.8222 8 -38.6593 9 -42.9056 10 -42.6981 11 -43.1689 12 -43.3995 13 -43.7309 14 -43.5148 15 -43.4201 16 -43.3612 17 -98.3365 18 -98.2677 19 -98.2922 20 -98.5888 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101833.78601100876.01147************ 720.12635 -80.48973 617.88198 Hartree110865.09039110105.27877************ 430.35452 -69.21542 323.96325 E(xc) -2505.84209 -2506.48467 -2507.48936 0.89757 0.61126 1.95223 Local ************************206515.99279 -1108.37780 173.90202 -868.49407 n-local -668.33001 -677.39114 -681.69192 6.01348 -1.47943 1.34886 augment 154.17941 156.55116 165.46415 -2.52356 -1.10483 -4.34922 Kinetic 10165.78017 10214.56075 10317.87628 -49.99400 -22.30101 -72.29495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05496 -10.85553 -8.23692 0.27622 0.19831 0.55616 ------------------------------------------------------------------------------------- Total -5.24308 -3.20429 -3.46454 -3.22721 0.12116 0.56424 in kB -2.36913 -1.44789 -1.56548 -1.45824 0.05475 0.25496 external pressure = -1.79 kB Pullay stress = 0.00 kB VOLUME and 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0.022128 0.59430 1.30371 0.18002 -0.024843 0.024455 0.013075 0.04033 14.37200 0.23783 -0.020115 -0.003202 -0.017724 2.19027 1.32369 0.30473 -0.038658 -0.004350 -0.023290 1.24346 15.43592 0.16252 0.027157 0.010100 -0.003842 7.41370 1.88377 4.37355 0.003439 -0.008175 0.024926 7.52975 14.30199 3.86221 -0.004792 0.014881 0.006773 7.03714 2.89418 3.22793 0.027332 0.029552 -0.003901 7.05533 13.15056 2.87358 -0.006363 -0.011949 0.011732 5.92630 0.03764 7.43350 -0.022741 0.003393 0.014248 4.39154 -0.15158 7.33074 -0.011500 0.016437 -0.002851 ----------------------------------------------------------------------------------- total drift: -0.035846 -0.028791 -0.022835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6316169446 eV energy without entropy= -680.6316169446 energy(sigma->0) = -680.63161694 d Force = 0.9113929E-03[-0.193E-03, 0.202E-02] d Energy = 0.1043917E-02-0.133E-03 d Force =-0.5861936E+01[-0.586E+01,-0.586E+01] d Ewald =-0.5861936E+01-0.485E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1848365E-02 (-0.1145324E+00) number of electron 559.9999947 magnetization augmentation part 34.7885776 magnetization free energy = -0.671117137959E+03 energy without entropy= -0.671117137959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2299778E-02 (-0.2827404E-02) number of electron 559.9999947 magnetization augmentation part 34.7909291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.671119437736E+03 energy without entropy= -0.671119437736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1298926E-03 (-0.7877815E-04) number of electron 559.9999947 magnetization augmentation part 34.7902039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 1.0332 1.8142 free energy = -0.671119307844E+03 energy without entropy= -0.671119307844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2226552E-05 (-0.6333356E-04) number of electron 559.9999947 magnetization augmentation part 34.7902039 magnetization free energy = -0.671119305617E+03 energy without entropy= -0.671119305617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0610 2 -39.1381 3 -38.4996 4 -38.7939 5 -38.4781 6 -38.6597 7 -38.8238 8 -38.6591 9 -42.9064 10 -42.7013 11 -43.1729 12 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7.96897 5.70626 0.010787 0.014473 -0.013207 8.26232 8.65509 6.92099 0.006766 0.002224 0.006088 2.88136 14.53439 6.35311 -0.010820 -0.010470 -0.012960 2.68889 2.10762 6.46095 -0.010907 0.003258 0.008222 6.65606 0.03123 5.09427 -0.014379 -0.014164 0.012015 0.64098 0.08941 3.10923 -0.003747 0.011221 0.000122 5.90236 6.08796 3.47899 0.006394 -0.017643 0.010659 5.31137 9.50344 3.58013 -0.017761 -0.008086 -0.013266 4.21894 11.85270 8.82619 -0.029609 0.025135 -0.003537 4.68004 4.65098 8.99950 0.011481 -0.022687 -0.008151 8.91512 12.05330 8.35988 0.011662 0.026806 0.016413 9.38658 3.86538 8.65732 0.034183 0.069322 0.010214 7.04719 13.62273 8.25376 -0.035396 0.014213 -0.008115 7.40845 2.37292 8.73143 -0.023453 -0.010136 0.016269 9.30248 14.48371 8.48019 0.015861 -0.009879 -0.000160 0.13619 1.53540 8.49520 0.000165 -0.038613 0.010396 5.21392 9.61706 8.78858 0.001616 -0.037876 0.006309 3.61803 6.80562 8.49733 -0.038593 -0.018265 0.006187 2.81367 9.90818 8.46036 0.015066 0.004554 0.016209 2.34596 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0.011584 -0.012753 6.40484 10.49354 9.70053 0.018112 0.024576 -0.002520 6.37078 5.28655 8.80923 0.004927 0.007622 -0.000772 0.23481 10.15321 6.17961 -0.001004 0.018200 -0.004638 0.82116 6.09660 5.92335 0.017797 0.020747 0.003769 0.26069 11.43199 7.05586 -0.021171 -0.012537 -0.000135 1.21268 4.97529 6.95429 -0.008078 -0.000322 -0.019893 3.68280 8.22793 3.15876 -0.012447 0.011024 -0.003033 3.98516 6.82365 2.61757 0.013265 -0.014187 -0.018483 7.63157 1.92512 0.80611 -0.014528 -0.009905 -0.001219 7.76977 1.02864 -0.44580 -0.002287 0.028320 -0.012201 5.05033 -0.81088 9.25744 -0.025606 -0.010278 0.005179 3.83046 -1.49999 9.96653 0.036820 0.016737 -0.020349 1.41858 2.58642 4.99907 0.048333 -0.018624 0.002448 1.72535 13.65442 4.76824 -0.056303 -0.014782 -0.039242 0.63758 2.07838 3.73504 -0.021900 0.002534 -0.012776 0.77253 14.32898 3.73410 -0.021248 0.024677 -0.007314 6.24942 7.46415 0.39324 -0.004992 0.015959 0.032457 5.22121 9.08059 1.50900 -0.013452 0.010477 0.003839 7.74821 6.98659 0.58962 0.004652 0.046251 -0.002164 5.52852 9.54377 0.04932 -0.037658 0.019494 0.016661 0.59472 1.30347 0.18003 0.003019 0.003675 -0.001103 0.04048 14.37058 0.23431 -0.012525 0.000385 -0.017913 2.19068 1.32311 0.30366 -0.032368 -0.005721 -0.023276 1.24426 15.43560 0.16224 0.019270 0.007331 -0.004682 7.41376 1.88442 4.37500 -0.000548 -0.004553 0.017663 7.52946 14.30230 3.86297 -0.000565 -0.013527 -0.002630 7.03694 2.89458 3.22836 0.022400 0.025419 -0.013648 7.05496 13.15043 2.87429 -0.015206 -0.013758 0.004952 5.92444 0.03856 7.43305 -0.013105 0.000116 0.010226 4.38966 -0.15023 7.33145 -0.007337 0.017898 0.000846 ----------------------------------------------------------------------------------- total drift: -0.008579 -0.007604 -0.034006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6375975018 eV energy without entropy= -680.6375975018 energy(sigma->0) = -680.63759750 d Force = 0.5493971E-02[ 0.393E-02, 0.706E-02] d Energy = 0.5980557E-02-0.487E-03 d Force =-0.2377666E+01[-0.238E+01,-0.238E+01] d Ewald =-0.2377663E+01-0.345E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005981 1 .order -0.005494 -0.007061 -0.003927 (g-gl).g = 0.239E-01 g.g = 0.282E-01 gl.gl = 0.428E-01 g(Force) = 0.282E-01 g(Stress)= 0.000E+00 ortho =-0.129E-02 gamma = 0.55912 trial = 0.25700 opt step = 0.39035 (harmonic = 0.57906) maximal distance =0.00786643 next E = -680.638684 (d E = -0.00707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3197035E-03 (-0.3139593E-01) number of electron 559.9999946 magnetization augmentation part 34.7874896 magnetization free energy = -0.671119627547E+03 energy without entropy= -0.671119627547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6797703E-03 (-0.8496479E-03) number of electron 559.9999946 magnetization augmentation part 34.7889175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.671120307318E+03 energy without entropy= -0.671120307318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4799920E-04 (-0.2306431E-04) number of electron 559.9999946 magnetization augmentation part 34.7889175 magnetization free energy = -0.671120259318E+03 energy without entropy= -0.671120259318E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0613 2 -39.1394 3 -38.4995 4 -38.7951 5 -38.4810 6 -38.6606 7 -38.8255 8 -38.6591 9 -42.9062 10 -42.7032 11 -43.1747 12 -43.4045 13 -43.7213 14 -43.5235 15 -43.4213 16 -43.3529 17 -98.3364 18 -98.2751 19 -98.2948 20 -98.5879 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101838.94430100878.93355************ 718.07188 -78.35503 619.39929 Hartree110869.48303110108.03630************ 429.47247 -68.07822 323.97571 E(xc) -2505.78219 -2506.42586 -2507.42187 0.89593 0.60887 1.95715 Local ************************206526.04614 -1105.85075 170.66982 -869.49023 n-local -668.40442 -677.35334 -681.60774 5.96269 -1.43729 1.35071 augment 154.15029 156.52997 165.40778 -2.47825 -1.10207 -4.37968 Kinetic 10165.64227 10214.46710 10317.07720 -49.34204 -22.30469 -72.68260 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06660 -10.85865 -8.23570 0.27346 0.20158 0.55500 ------------------------------------------------------------------------------------- Total -5.45242 -3.65681 -3.55388 -2.99461 0.20296 0.68535 in kB -2.46372 -1.65236 -1.60585 -1.35314 0.09171 0.30968 external pressure = -1.91 kB Pullay stress = 0.00 kB VOLUME and 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0.59495 1.30335 0.18004 0.017899 -0.007171 -0.009054 0.04056 14.36984 0.23248 -0.008268 0.002645 -0.017378 2.19089 1.32281 0.30310 -0.029209 -0.006824 -0.023773 1.24468 15.43543 0.16209 0.015249 0.006211 -0.005244 7.41378 1.88476 4.37575 -0.002281 -0.002345 0.013508 7.52931 14.30245 3.86336 0.001874 -0.027672 -0.007748 7.03683 2.89479 3.22859 0.020491 0.023506 -0.018507 7.05477 13.15036 2.87466 -0.019823 -0.014656 0.000668 5.92348 0.03904 7.43282 -0.007960 -0.001312 0.008393 4.38868 -0.14953 7.33182 -0.003705 0.018878 0.003253 ----------------------------------------------------------------------------------- total drift: -0.034758 -0.016327 -0.004422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6395209733 eV energy without entropy= -680.6395209733 energy(sigma->0) = -680.63952097 d Force = 0.1772274E-02[ 0.151E-02, 0.204E-02] d Energy = 0.1923471E-02-0.151E-03 d Force =-0.1231980E+01[-0.123E+01,-0.123E+01] d Ewald =-0.1231978E+01-0.157E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2925244E-02 (-0.1236356E+00) number of electron 559.9999945 magnetization augmentation part 34.7840025 magnetization free energy = -0.671117382073E+03 energy without entropy= -0.671117382073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2483694E-02 (-0.3072216E-02) number of electron 559.9999945 magnetization augmentation part 34.7864909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.671119865767E+03 energy without entropy= -0.671119865767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1583441E-03 (-0.8443353E-04) number of electron 559.9999945 magnetization augmentation part 34.7857578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 1.0304 1.8209 free energy = -0.671119707423E+03 energy without entropy= -0.671119707423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1433017E-04 (-0.6903859E-04) number of electron 559.9999945 magnetization augmentation part 34.7857578 magnetization free energy = -0.671119693093E+03 energy without entropy= -0.671119693093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0621 2 -39.1426 3 -38.4992 4 -38.7979 5 -38.4896 6 -38.6636 7 -38.8304 8 -38.6585 9 -42.9052 10 -42.7092 11 -43.1807 12 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6.98843 0.59307 0.060073 0.060641 0.011225 5.51274 9.54151 0.04469 -0.034737 0.021002 0.011294 0.59539 1.30310 0.18005 0.047115 -0.028323 -0.023791 0.04071 14.36836 0.22882 0.000464 0.007208 -0.016885 2.19131 1.32220 0.30199 -0.021830 -0.007476 -0.023388 1.24551 15.43510 0.16179 0.007361 0.004074 -0.006088 7.41384 1.88544 4.37725 -0.006425 0.001315 0.005693 7.52900 14.30277 3.86415 0.006472 -0.056951 -0.017631 7.03662 2.89521 3.22903 0.015569 0.019812 -0.029408 7.05438 13.15023 2.87540 -0.028293 -0.016113 -0.006262 5.92155 0.04000 7.43235 0.002330 -0.004343 0.004894 4.38673 -0.14813 7.33255 0.001746 0.019999 0.007384 ----------------------------------------------------------------------------------- total drift: -0.040681 -0.037257 -0.027815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6408974525 eV energy without entropy= -680.6408974525 energy(sigma->0) = -680.64089745 d Force = 0.1088595E-02[-0.836E-03, 0.301E-02] d Energy = 0.1376479E-02-0.288E-03 d Force =-0.2460354E+01[-0.246E+01,-0.246E+01] d Ewald =-0.2460351E+01-0.360E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9317228E-03 (-0.1793519E+00) number of electron 559.9999946 magnetization augmentation part 34.7827062 magnetization free energy = -0.671118775700E+03 energy without entropy= -0.671118775700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3877780E-02 (-0.4650584E-02) number of electron 559.9999946 magnetization augmentation part 34.7839140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.671122653480E+03 energy without entropy= -0.671122653480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2692632E-03 (-0.1237261E-03) number of electron 559.9999946 magnetization augmentation part 34.7838465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.0119 1.7147 free energy = -0.671122384217E+03 energy without entropy= -0.671122384217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2454002E-04 (-0.8759056E-04) number of electron 559.9999946 magnetization augmentation part 34.7838465 magnetization free energy = -0.671122359677E+03 energy without entropy= -0.671122359677E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0641 2 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3.6951 0.00000 316 3.7186 0.00000 317 3.7618 0.00000 318 3.7813 0.00000 319 3.8216 0.00000 320 3.8664 0.00000 321 3.8902 0.00000 322 3.9424 0.00000 323 3.9803 0.00000 324 4.0303 0.00000 325 4.0558 0.00000 326 4.0692 0.00000 327 4.0851 0.00000 328 4.1320 0.00000 329 4.1461 0.00000 330 4.2071 0.00000 331 4.2309 0.00000 332 4.2536 0.00000 333 4.2785 0.00000 334 4.3153 0.00000 335 4.3240 0.00000 336 4.3538 0.00000 337 4.3780 0.00000 338 4.3931 0.00000 339 4.4079 0.00000 340 4.4325 0.00000 341 4.4638 0.00000 342 4.4930 0.00000 343 4.5091 0.00000 344 4.5120 0.00000 345 4.5327 0.00000 346 4.5739 0.00000 347 4.5896 0.00000 348 4.6092 0.00000 349 4.6554 0.00000 350 4.6642 0.00000 351 4.7029 0.00000 352 4.7210 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8676 2.00000 2 -31.7980 2.00000 3 -31.5599 2.00000 4 -31.5262 2.00000 5 -31.3912 2.00000 6 -31.3777 2.00000 7 -31.2514 2.00000 8 -31.2273 2.00000 9 -27.3889 2.00000 10 -26.9558 2.00000 11 -26.7344 2.00000 12 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2.74097 0.033785 -0.024659 0.025576 4.52658 4.45743 1.15194 -0.013415 -0.061657 0.027213 3.45603 11.88979 1.94922 0.019162 0.066523 -0.030081 8.57915 4.71448 1.45353 0.004580 -0.032938 0.013126 8.55698 9.92257 1.42052 0.028389 -0.032111 0.025871 1.35086 5.36408 1.83488 -0.035537 0.007800 -0.012539 0.53931 11.76926 1.26202 0.043816 -0.006409 0.008860 9.29175 7.04521 1.69305 0.048691 -0.057256 0.030535 1.34979 9.52541 1.78686 -0.073828 0.066294 0.041983 4.16353 2.01272 0.82768 -0.051791 -0.018957 -0.000067 3.64058 14.23811 1.69756 -0.013434 -0.044584 0.016912 6.28502 2.96629 1.70165 -0.033489 0.004197 0.016632 5.73091 12.88717 1.75068 0.024794 -0.024287 -0.024726 9.28219 5.54362 3.62811 -0.023284 0.019405 -0.014693 0.07407 10.75452 3.42527 0.017463 -0.051824 -0.090073 4.25862 2.92651 3.08694 0.016608 0.003285 -0.033990 4.40399 13.21318 3.77090 -0.024385 -0.009794 0.037966 8.29684 1.46745 0.24184 -0.004965 -0.005166 -0.001886 4.82147 -1.51520 9.95381 0.009934 0.027759 -0.008053 0.80535 2.89650 4.27589 0.016406 -0.002359 0.015402 1.05097 13.40871 4.07057 -0.015147 -0.022353 -0.053518 6.85253 6.66600 0.34053 -0.000272 -0.014387 -0.008405 5.18114 8.77394 0.55206 0.007219 -0.021836 -0.008267 1.43240 0.87360 -0.12638 -0.022609 -0.000713 0.018862 1.00945 14.42958 0.26271 0.009745 -0.010583 0.004732 7.49615 2.83835 4.11203 -0.014815 0.001953 0.018229 7.72286 13.37783 3.58472 0.003559 0.004864 0.004822 5.09200 0.18843 7.94081 -0.006203 -0.011846 0.001797 -0.29196 7.53208 8.35228 -0.008821 0.019550 -0.031559 0.54081 6.29241 8.93749 -0.001093 0.000352 -0.005663 3.74565 7.89241 0.04067 -0.054624 -0.017646 -0.022322 3.17864 6.43408 -0.26545 0.023529 0.004032 0.036922 6.64838 10.65248 4.66203 0.015072 -0.005360 -0.007039 6.74686 5.53430 5.28807 -0.005050 -0.002446 0.003491 7.53305 10.35072 5.95503 -0.012872 -0.014240 -0.003146 7.29019 5.43970 6.87244 -0.028529 -0.001456 0.002346 2.45506 15.06301 8.34720 -0.000424 -0.047720 -0.007913 2.55383 0.75454 9.68367 -0.001018 0.012221 -0.031723 1.30828 14.95283 9.36411 -0.033332 0.013988 -0.000431 3.72352 1.84327 9.87029 0.068188 -0.020700 0.017921 7.73578 11.37522 9.56029 0.003201 -0.009034 0.016762 7.92899 5.04379 8.74806 0.018099 0.005252 -0.004847 6.40580 10.49424 9.69759 -0.010203 0.003058 0.001386 6.37173 5.28656 8.81068 -0.011874 0.001955 0.005565 0.23289 10.15551 6.18232 0.002552 0.010905 -0.011977 0.82320 6.09808 5.92386 0.012401 0.015102 -0.004099 0.26026 11.43359 7.05665 -0.012825 -0.001891 0.008723 1.21304 4.97784 6.95480 -0.002366 -0.008999 -0.014662 3.68326 8.22592 3.16090 -0.018465 0.040628 0.008949 3.98347 6.82400 2.62049 -0.005088 -0.021927 -0.024393 7.63223 1.92278 0.80518 0.010935 -0.010893 -0.003002 7.77186 1.04329 -0.45645 0.016070 0.025783 -0.011818 5.04528 -0.81182 9.25612 0.002526 -0.022522 0.019843 3.82982 -1.49978 9.96477 -0.019254 -0.002070 0.001812 1.41896 2.58547 4.99825 0.014768 0.003501 -0.033610 1.72397 13.65412 4.76497 0.020418 0.012213 0.030606 0.63436 2.07759 3.73570 -0.017694 0.011154 -0.013934 0.77034 14.32936 3.73348 -0.007799 0.005897 0.000458 6.25149 7.46270 0.39523 0.000348 -0.008074 0.017852 5.21355 9.07977 1.50471 -0.016605 0.009238 0.034281 7.75006 6.99081 0.59588 0.016189 0.031592 -0.003612 5.50016 9.54014 0.04135 -0.025824 0.035003 -0.006170 0.59666 1.30235 0.17967 0.025295 -0.020479 -0.017709 0.04089 14.36679 0.22437 0.007273 0.010423 -0.014735 2.19143 1.32139 0.30034 0.007127 0.007306 -0.008982 1.24658 15.43478 0.16136 -0.005109 -0.009903 -0.005639 7.41380 1.88624 4.37906 -0.011632 0.002022 -0.001684 7.52876 14.30220 3.86476 -0.005718 -0.005558 -0.003956 7.03663 2.89600 3.22906 0.019113 0.011570 -0.015286 7.05348 13.14982 2.87614 -0.010405 -0.005425 0.016604 5.91939 0.04103 7.43189 0.010793 -0.008147 -0.000271 4.38453 -0.14621 7.33351 0.000217 0.017966 0.005597 ----------------------------------------------------------------------------------- total drift: -0.010904 -0.075918 -0.060198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6455205482 eV energy without entropy= -680.6455205482 energy(sigma->0) = -680.64552055 d Force = 0.3974227E-02[ 0.134E-02, 0.660E-02] d Energy = 0.4623096E-02-0.649E-03 d Force =-0.6165934E+01[-0.616E+01,-0.617E+01] d Ewald =-0.6165928E+01-0.602E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004623 1 .order -0.003974 -0.006604 -0.001344 (g-gl).g = 0.255E-01 g.g = 0.224E-01 gl.gl = 0.282E-01 g(Force) = 0.224E-01 g(Stress)= 0.000E+00 ortho =-0.314E-02 gamma = 0.90383 trial = 0.33701 opt step = 0.38376 (harmonic = 0.42316) maximal distance =0.00750141 next E = -680.645616 (d E = -0.00472) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1366130E-03 (-0.3535810E-02) number of electron 559.9999946 magnetization augmentation part 34.7832502 magnetization free energy = -0.671122247604E+03 energy without entropy= -0.671122247604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8945397E-04 (-0.1100698E-03) number of electron 559.9999946 magnetization augmentation part 34.7834273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 1.0145 free energy = -0.671122337058E+03 energy without entropy= -0.671122337058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1756802E-05 (-0.4036122E-05) number of electron 559.9999946 magnetization augmentation part 34.7834273 magnetization free energy = -0.671122335301E+03 energy without entropy= -0.671122335301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0648 2 -39.1447 3 -38.5011 4 -38.8030 5 -38.4906 6 -38.6650 7 -38.8279 8 -38.6575 9 -42.9084 10 -42.7063 11 -43.1864 12 -43.4139 13 -43.7102 14 -43.5264 15 -43.4236 16 -43.3527 17 -98.3417 18 -98.2948 19 -98.2982 20 -98.5820 21 -98.9801 22 -98.3433 23 -98.0440 24 -97.8540 25 -97.5375 26 -96.9800 27 -96.8501 28 -97.3740 29 -96.8089 30 -96.5689 31 -97.6417 32 -97.2044 33 -78.1246 34 -77.9517 35 -77.8658 36 -78.0478 37 -78.2254 38 -77.7059 39 -77.6538 40 -77.9188 41 -77.6448 42 -78.3571 43 -78.0971 44 -78.5306 45 -78.0181 46 -78.0267 47 -77.6984 48 -77.9995 49 -79.5695 50 -79.7131 51 -78.9495 52 -78.5263 53 -78.7130 54 -79.1569 55 -78.7674 56 -78.2584 57 -78.7170 58 -78.9662 59 -79.5173 60 -77.7475 61 -77.5660 62 -78.6536 63 -77.5144 64 -78.4455 65 -78.0548 66 -78.6929 67 -78.1075 68 -77.4786 69 -77.5503 70 -77.9802 71 -77.4334 72 -78.5696 73 -78.0179 74 -77.5790 75 -77.4136 76 -77.8185 77 -78.9213 78 -78.6515 79 -79.0572 80 -79.1217 81 -79.5621 82 -77.9109 83 -78.5182 84 -78.4674 85 -78.6411 86 -78.7637 87 -42.5279 88 -43.2598 89 -42.7771 90 -43.5002 91 -42.3605 92 -42.3524 93 -42.2880 94 -41.4307 95 -41.9476 96 -41.8548 97 -42.0546 98 -43.0921 99 -42.0304 100 -41.8590 101 -41.8581 102 -41.6646 103 -42.3388 104 -42.5840 105 -41.8292 106 -42.4095 107 -42.7104 108 -43.0636 109 -41.4192 110 -41.9923 111 -41.8410 112 -42.3177 113 -42.0951 114 -42.3731 115 -41.9004 116 -41.8806 117 -42.3064 118 -42.4831 119 -42.6050 120 -43.3427 121 -41.2909 122 -42.6110 123 -41.5730 124 -40.7964 125 -41.8988 126 -42.1901 127 -41.7045 128 -41.6478 129 -42.4003 130 -42.1906 E-fermi : -3.4939 XC(G=0): -4.1779 alpha+bet : -3.3226 Fermi energy: -3.4938638952 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8682 2.00000 2 -31.7987 2.00000 3 -31.5590 2.00000 4 -31.5277 2.00000 5 -31.3912 2.00000 6 -31.3780 2.00000 7 -31.2521 2.00000 8 -31.2275 2.00000 9 -27.3863 2.00000 10 -26.9553 2.00000 11 -26.7356 2.00000 12 -26.6854 2.00000 13 -26.6519 2.00000 14 -26.6402 2.00000 15 -26.3445 2.00000 16 -26.2728 2.00000 17 -24.4422 2.00000 18 -24.1450 2.00000 19 -24.1303 2.00000 20 -24.0943 2.00000 21 -23.8619 2.00000 22 -23.6947 2.00000 23 -23.6854 2.00000 24 -23.6571 2.00000 25 -23.6399 2.00000 26 -23.5851 2.00000 27 -23.4185 2.00000 28 -23.4038 2.00000 29 -23.3743 2.00000 30 -23.3357 2.00000 31 -23.3070 2.00000 32 -23.2794 2.00000 33 -23.1917 2.00000 34 -23.1706 2.00000 35 -23.1576 2.00000 36 -23.1148 2.00000 37 -23.0864 2.00000 38 -22.9080 2.00000 39 -22.8794 2.00000 40 -22.8250 2.00000 41 -22.7614 2.00000 42 -22.7275 2.00000 43 -22.6179 2.00000 44 -22.5985 2.00000 45 -22.5884 2.00000 46 -22.5504 2.00000 47 -22.5331 2.00000 48 -22.4677 2.00000 49 -22.4592 2.00000 50 -22.4515 2.00000 51 -22.4460 2.00000 52 -22.4389 2.00000 53 -22.4345 2.00000 54 -22.4105 2.00000 55 -22.3133 2.00000 56 -22.2962 2.00000 57 -22.2949 2.00000 58 -22.2660 2.00000 59 -22.2195 2.00000 60 -22.0623 2.00000 61 -21.8924 2.00000 62 -21.7959 2.00000 63 -17.3364 2.00000 64 -17.1696 2.00000 65 -17.0640 2.00000 66 -16.8779 2.00000 67 -16.6563 2.00000 68 -16.4676 2.00000 69 -16.4016 2.00000 70 -16.2307 2.00000 71 -15.4322 2.00000 72 -15.3621 2.00000 73 -15.3396 2.00000 74 -15.3184 2.00000 75 -15.3018 2.00000 76 -15.2374 2.00000 77 -15.1368 2.00000 78 -15.0944 2.00000 79 -15.0494 2.00000 80 -15.0449 2.00000 81 -15.0252 2.00000 82 -15.0249 2.00000 83 -14.9725 2.00000 84 -14.9375 2.00000 85 -14.8922 2.00000 86 -14.8745 2.00000 87 -14.8613 2.00000 88 -14.8491 2.00000 89 -14.8381 2.00000 90 -14.7853 2.00000 91 -14.7667 2.00000 92 -14.7634 2.00000 93 -14.7140 2.00000 94 -14.6898 2.00000 95 -13.0601 2.00000 96 -12.8929 2.00000 97 -12.6549 2.00000 98 -12.6339 2.00000 99 -12.5069 2.00000 100 -12.3422 2.00000 101 -12.2467 2.00000 102 -12.1824 2.00000 103 -12.0213 2.00000 104 -11.8282 2.00000 105 -11.7958 2.00000 106 -11.7527 2.00000 107 -11.7061 2.00000 108 -11.6742 2.00000 109 -11.5603 2.00000 110 -11.5499 2.00000 111 -11.4473 2.00000 112 -11.3570 2.00000 113 -11.2524 2.00000 114 -11.2347 2.00000 115 -11.1417 2.00000 116 -11.0650 2.00000 117 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-7.8484 2.00000 167 -7.7079 2.00000 168 -7.6410 2.00000 169 -7.5159 2.00000 170 -7.4778 2.00000 171 -7.3690 2.00000 172 -7.2264 2.00000 173 -7.1716 2.00000 174 -7.1495 2.00000 175 -7.0886 2.00000 176 -7.0397 2.00000 177 -7.0185 2.00000 178 -6.9980 2.00000 179 -6.9741 2.00000 180 -6.9203 2.00000 181 -6.8848 2.00000 182 -6.8602 2.00000 183 -6.8431 2.00000 184 -6.8050 2.00000 185 -6.7505 2.00000 186 -6.7345 2.00000 187 -6.6894 2.00000 188 -6.6856 2.00000 189 -6.6288 2.00000 190 -6.6037 2.00000 191 -6.5833 2.00000 192 -6.5503 2.00000 193 -6.5033 2.00000 194 -6.4924 2.00000 195 -6.4797 2.00000 196 -6.4620 2.00000 197 -6.4300 2.00000 198 -6.3820 2.00000 199 -6.3542 2.00000 200 -6.3466 2.00000 201 -6.3442 2.00000 202 -6.3000 2.00000 203 -6.2838 2.00000 204 -6.2288 2.00000 205 -6.2179 2.00000 206 -6.2029 2.00000 207 -6.1741 2.00000 208 -6.1495 2.00000 209 -6.1459 2.00000 210 -6.0825 2.00000 211 -6.0491 2.00000 212 -6.0274 2.00000 213 -5.9957 2.00000 214 -5.9821 2.00000 215 -5.9623 2.00000 216 -5.9534 2.00000 217 -5.9098 2.00000 218 -5.9015 2.00000 219 -5.8034 2.00000 220 -5.7115 2.00000 221 -5.7068 2.00000 222 -5.6920 2.00000 223 -5.6692 2.00000 224 -5.6543 2.00000 225 -5.6484 2.00000 226 -5.6018 2.00000 227 -5.5932 2.00000 228 -5.5708 2.00000 229 -5.5449 2.00000 230 -5.4835 2.00000 231 -5.4662 2.00000 232 -5.4521 2.00000 233 -5.3968 2.00000 234 -5.3001 2.00000 235 -5.2629 2.00000 236 -5.2415 2.00000 237 -5.1792 2.00000 238 -5.1501 2.00000 239 -5.1225 2.00000 240 -5.1160 2.00000 241 -5.0776 2.00000 242 -5.0403 2.00000 243 -4.9473 2.00000 244 -4.9247 2.00000 245 -4.8895 2.00000 246 -4.8722 2.00000 247 -4.8556 2.00000 248 -4.7682 2.00000 249 -4.7554 2.00000 250 -4.7358 2.00000 251 -4.6680 2.00000 252 -4.6586 2.00000 253 -4.6269 2.00000 254 -4.5948 2.00000 255 -4.5693 2.00000 256 -4.5673 2.00000 257 -4.5459 2.00000 258 -4.5265 2.00000 259 -4.5214 2.00000 260 -4.4781 2.00000 261 -4.4735 2.00000 262 -4.4495 2.00000 263 -4.4203 2.00000 264 -4.4104 2.00000 265 -4.3666 2.00000 266 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0.01565 6.18605 -0.001684 0.016496 0.020853 3.80531 0.17486 3.57960 -0.005474 0.020360 0.007605 2.85287 4.88782 4.21886 0.014238 -0.017459 0.013129 2.76165 10.97652 4.55044 -0.000933 -0.003274 -0.031145 8.98507 12.21368 4.72605 -0.004643 0.015736 0.030544 8.88196 4.01230 5.09940 -0.027483 0.013689 -0.017697 1.91607 13.15633 1.45815 -0.046424 -0.006182 -0.009324 1.71456 2.87455 8.56852 0.001031 0.021508 -0.017002 1.66077 7.61767 1.46918 0.018257 -0.026575 0.045260 2.20449 8.10578 8.07402 0.009734 0.024045 -0.010390 6.53456 4.96771 1.39868 0.040374 0.031688 0.006261 5.75193 12.85228 9.49277 -0.026850 0.014966 -0.003487 8.50795 13.40903 7.89305 0.000131 0.044686 0.007141 8.72476 2.59449 8.15868 0.014064 0.016334 -0.012013 4.17810 10.48991 8.18982 -0.013972 0.015422 0.010921 3.73990 5.35113 8.12189 -0.032941 0.005142 0.008689 -0.07662 5.60355 2.16241 -0.000920 -0.000402 0.023340 0.18988 10.48761 1.94147 0.028118 0.089716 0.020203 4.72429 3.04215 1.68734 0.043815 0.052978 -0.019148 4.38169 13.04622 2.29944 0.056968 0.027098 0.022546 2.02314 7.96872 5.70660 0.010344 0.014795 -0.010286 8.26403 8.65770 6.92122 0.010248 0.001280 0.008964 2.88074 14.53566 6.35340 -0.010880 -0.006103 -0.014741 2.68844 2.11034 6.45988 -0.013434 0.003348 0.001247 6.65461 0.03172 5.09790 -0.014068 -0.007704 0.017042 0.63872 0.09006 3.10804 -0.005715 0.006828 0.008657 5.90328 6.08539 3.48135 -0.006600 -0.013934 0.005275 5.31181 9.50237 3.57368 -0.014803 -0.009562 -0.011600 4.21698 11.85435 8.82252 0.001832 -0.012698 -0.027730 4.67875 4.64818 8.99970 0.041504 -0.038971 -0.008180 8.91628 12.05685 8.36293 0.013892 -0.018149 0.013453 9.38891 3.87186 8.65905 0.032089 -0.040446 -0.011321 7.04515 13.62276 8.25483 0.005022 0.015511 -0.032834 7.41062 2.37658 8.73392 -0.020556 0.000475 0.031615 9.30159 14.48587 8.48158 -0.026519 -0.023420 -0.018800 0.13747 1.53570 8.49854 -0.023913 0.051768 0.003199 5.21510 9.61606 8.78656 -0.026891 0.014234 -0.030855 3.61797 6.80420 8.49945 -0.016688 -0.006087 -0.008168 2.81358 9.90882 8.46154 0.031156 -0.010587 0.002408 2.34746 4.75900 8.31350 -0.042230 -0.024494 -0.004291 8.58640 13.46516 6.39148 0.000552 0.025955 -0.003104 8.63520 2.66251 6.65562 0.016123 0.007636 0.030541 4.38423 10.62354 6.72859 -0.009475 -0.032854 0.020035 4.14038 5.26733 6.69991 0.001762 -0.003046 -0.016577 0.55630 7.25912 8.80126 -0.013095 -0.034903 0.037593 2.91035 7.35970 -0.10911 0.017602 0.019590 -0.013924 7.34564 11.03555 5.25739 -0.001915 -0.009981 0.002246 7.39883 5.13813 5.90685 -0.003753 0.015821 0.003465 2.24904 15.24707 9.30594 0.060615 0.009487 -0.000686 2.75836 1.74043 9.83507 -0.038265 0.017237 -0.013130 6.87947 11.29849 10.06399 0.040061 -0.001739 0.003829 7.21476 5.65115 8.44031 0.014491 0.002193 -0.011395 0.50146 11.10372 6.14425 0.032513 -0.003281 0.027956 0.71945 5.13809 6.11233 0.015212 0.004237 -0.021963 3.22753 7.44740 2.74118 0.034123 -0.024348 0.032595 4.52665 4.45724 1.15167 -0.013438 -0.062430 0.022357 3.45601 11.88949 1.94921 0.016150 0.064902 -0.030957 8.57948 4.71424 1.45374 0.007549 -0.040135 0.014074 8.55721 9.92260 1.42053 0.028087 -0.038213 0.024855 1.35114 5.36366 1.83477 -0.035453 0.001160 -0.013532 0.53918 11.76898 1.26207 0.045304 -0.010601 0.011686 9.29183 7.04528 1.69317 0.053450 -0.058595 0.032288 1.34997 9.52543 1.78717 -0.068032 0.063873 0.052638 4.16364 2.01293 0.82739 -0.054002 -0.023819 -0.009128 3.64058 14.23844 1.69776 -0.016506 -0.044105 0.018129 6.28504 2.96619 1.70156 -0.031567 0.000656 0.014073 5.73080 12.88727 1.75090 0.023396 -0.024717 -0.022706 9.28202 5.54370 3.62818 -0.024201 0.020837 -0.016465 0.07406 10.75464 3.42530 0.017497 -0.050982 -0.087159 4.25858 2.92655 3.08669 0.010755 0.001823 -0.033263 4.40388 13.21306 3.77093 -0.028574 -0.007004 0.037318 8.29703 1.46741 0.24175 -0.005060 -0.006145 -0.002670 4.82128 -1.51515 9.95388 0.024909 0.028369 -0.004394 0.80530 2.89657 4.27585 0.016143 -0.005486 0.014352 1.05115 13.40866 4.07044 -0.021870 -0.020610 -0.066274 6.85275 6.66587 0.34062 0.008428 -0.008810 -0.004476 5.18038 8.77356 0.55182 -0.005157 -0.025982 -0.006819 1.43247 0.87341 -0.12637 -0.022341 -0.005865 0.018083 1.00946 14.42948 0.26258 0.010720 -0.006871 0.005198 7.49597 2.83846 4.11220 -0.019921 0.004814 0.021273 7.72273 13.37789 3.58496 -0.000505 -0.002542 0.004369 5.09182 0.18843 7.94094 -0.011099 -0.011966 0.004500 -0.29178 7.53167 8.35214 -0.009904 0.019304 -0.031569 0.54094 6.29218 8.93728 -0.000522 -0.007773 -0.004474 3.74606 7.89240 0.04148 -0.060201 -0.019935 -0.023895 3.17920 6.43419 -0.26510 0.021950 0.002885 0.036903 6.64843 10.65236 4.66198 0.015238 -0.004903 -0.006938 6.74687 5.53423 5.28805 -0.008046 -0.000960 0.001955 7.53308 10.35063 5.95500 -0.013303 -0.014171 -0.003837 7.29008 5.43966 6.87257 -0.029290 -0.001730 -0.000519 2.45497 15.06271 8.34722 -0.000261 -0.050060 -0.016746 2.55431 0.75456 9.68329 -0.000315 0.015468 -0.032471 1.30819 14.95333 9.36430 -0.034375 0.012164 -0.002316 3.72416 1.84309 9.86931 0.072155 -0.019487 0.016809 7.73570 11.37514 9.56024 0.004405 -0.008285 0.017006 7.92907 5.04387 8.74803 0.013542 0.009174 -0.006412 6.40585 10.49428 9.69741 -0.011014 0.003020 0.002366 6.37182 5.28659 8.81075 -0.017241 0.000068 0.007455 0.23279 10.15572 6.18247 0.001585 0.004810 -0.012181 0.82334 6.09819 5.92389 0.012032 0.013983 -0.004658 0.26020 11.43369 7.05673 -0.010907 -0.003010 0.005853 1.21306 4.97798 6.95481 -0.001996 -0.009595 -0.014564 3.68328 8.22587 3.16105 -0.020698 0.038426 0.008391 3.98337 6.82400 2.62063 -0.006093 -0.023415 -0.024569 7.63225 1.92264 0.80513 0.013716 -0.012055 -0.004026 7.77199 1.04420 -0.45711 0.017540 0.025560 -0.011956 5.04496 -0.81192 9.25608 0.003775 -0.021334 0.018934 3.82983 -1.49976 9.96465 -0.028064 -0.003271 0.003089 1.41902 2.58541 4.99818 0.012377 0.004652 -0.035548 1.72386 13.65410 4.76475 0.026962 0.013999 0.036453 0.63414 2.07752 3.73571 -0.017047 0.014298 -0.012109 0.77018 14.32943 3.73343 -0.006057 0.001358 0.001612 6.25160 7.46265 0.39539 0.002200 -0.013622 0.016194 5.21307 9.07975 1.50454 -0.018194 0.004992 0.027842 7.75025 6.99114 0.59627 0.010746 0.027266 -0.005678 5.49841 9.53995 0.04089 -0.027311 0.033589 -0.008260 0.59684 1.30225 0.17962 0.022609 -0.020406 -0.017206 0.04091 14.36657 0.22375 0.007708 0.010139 -0.014897 2.19145 1.32128 0.30011 0.010017 0.008275 -0.007718 1.24673 15.43474 0.16130 -0.007170 -0.012756 -0.005758 7.41379 1.88635 4.37931 -0.012746 0.002149 -0.002612 7.52872 14.30212 3.86484 -0.007610 0.000415 -0.002216 7.03663 2.89611 3.22906 0.019071 0.010215 -0.013279 7.05336 13.14976 2.87624 -0.008945 -0.004314 0.019313 5.91909 0.04117 7.43183 0.011432 -0.009086 -0.001164 4.38423 -0.14594 7.33365 -0.000367 0.017405 0.005596 ----------------------------------------------------------------------------------- total drift: 0.022691 -0.033842 -0.056489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6457678846 eV energy without entropy= -680.6457678846 energy(sigma->0) = -680.64576788 d Force = 0.1932757E-03[ 0.200E-03, 0.186E-03] d Energy = 0.2473363E-03-0.541E-04 d Force =-0.8546278E+00[-0.855E+00,-0.855E+00] d Ewald =-0.8546279E+00 0.891E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6031302E-03 (-0.1363822E-01) number of electron 559.9999947 magnetization augmentation part 34.7827072 magnetization free energy = -0.671121733928E+03 energy without entropy= -0.671121733928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2774028E-03 (-0.3418023E-03) number of electron 559.9999947 magnetization augmentation part 34.7829231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 1.0235 free energy = -0.671122011330E+03 energy without entropy= -0.671122011330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1354408E-04 (-0.9219428E-05) number of electron 559.9999947 magnetization augmentation part 34.7829231 magnetization free energy = -0.671121997786E+03 energy without entropy= -0.671121997786E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0655 2 -39.1453 3 -38.5018 4 -38.8043 5 -38.4904 6 -38.6652 7 -38.8267 8 -38.6573 9 -42.9092 10 -42.7053 11 -43.1876 12 -43.4142 13 -43.7088 14 -43.5253 15 -43.4240 16 -43.3554 17 -98.3431 18 -98.2975 19 -98.2987 20 -98.5809 21 -98.9787 22 -98.3416 23 -98.0425 24 -97.8547 25 -97.5372 26 -96.9815 27 -96.8485 28 -97.3740 29 -96.8090 30 -96.5693 31 -97.6424 32 -97.2061 33 -78.1268 34 -77.9524 35 -77.8707 36 -78.0506 37 -78.2295 38 -77.7141 39 -77.6487 40 -77.9208 41 -77.6478 42 -78.3522 43 -78.0926 44 -78.5312 45 -78.0195 46 -78.0246 47 -77.7000 48 -77.9984 49 -79.5711 50 -79.7061 51 -78.9514 52 -78.5258 53 -78.7128 54 -79.1571 55 -78.7713 56 -78.2607 57 -78.7181 58 -78.9646 59 -79.5191 60 -77.7435 61 -77.5701 62 -78.6545 63 -77.5141 64 -78.4433 65 -78.0481 66 -78.6934 67 -78.1102 68 -77.4812 69 -77.5537 70 -77.9784 71 -77.4315 72 -78.5660 73 -78.0166 74 -77.5769 75 -77.4119 76 -77.8176 77 -78.9222 78 -78.6500 79 -79.0573 80 -79.1229 81 -79.5659 82 -77.9120 83 -78.5158 84 -78.4681 85 -78.6409 86 -78.7646 87 -42.5302 88 -43.2658 89 -42.7666 90 -43.4937 91 -42.3623 92 -42.3544 93 -42.2890 94 -41.4298 95 -41.9528 96 -41.8521 97 -42.0549 98 -43.0946 99 -42.0351 100 -41.8577 101 -41.8612 102 -41.6699 103 -42.3427 104 -42.5821 105 -41.8297 106 -42.4090 107 -42.7104 108 -43.0654 109 -41.4160 110 -41.9907 111 -41.8429 112 -42.3231 113 -42.0918 114 -42.3787 115 -41.8968 116 -41.8770 117 -42.3054 118 -42.4814 119 -42.6012 120 -43.3465 121 -41.2928 122 -42.6085 123 -41.5765 124 -40.7934 125 -41.8995 126 -42.1947 127 -41.7033 128 -41.6446 129 -42.4016 130 -42.1913 E-fermi : -3.4927 XC(G=0): -4.1755 alpha+bet : -3.3226 Fermi energy: -3.4926759924 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8688 2.00000 2 -31.7994 2.00000 3 -31.5579 2.00000 4 -31.5289 2.00000 5 -31.3911 2.00000 6 -31.3782 2.00000 7 -31.2528 2.00000 8 -31.2274 2.00000 9 -27.3826 2.00000 10 -26.9544 2.00000 11 -26.7369 2.00000 12 -26.6857 2.00000 13 -26.6534 2.00000 14 -26.6401 2.00000 15 -26.3456 2.00000 16 -26.2719 2.00000 17 -24.4391 2.00000 18 -24.1466 2.00000 19 -24.1340 2.00000 20 -24.0915 2.00000 21 -23.8629 2.00000 22 -23.6934 2.00000 23 -23.6870 2.00000 24 -23.6566 2.00000 25 -23.6413 2.00000 26 -23.5862 2.00000 27 -23.4176 2.00000 28 -23.4074 2.00000 29 -23.3767 2.00000 30 -23.3352 2.00000 31 -23.3055 2.00000 32 -23.2812 2.00000 33 -23.1921 2.00000 34 -23.1663 2.00000 35 -23.1553 2.00000 36 -23.1168 2.00000 37 -23.0861 2.00000 38 -22.9057 2.00000 39 -22.8777 2.00000 40 -22.8271 2.00000 41 -22.7647 2.00000 42 -22.7287 2.00000 43 -22.6180 2.00000 44 -22.5974 2.00000 45 -22.5853 2.00000 46 -22.5491 2.00000 47 -22.5355 2.00000 48 -22.4676 2.00000 49 -22.4635 2.00000 50 -22.4484 2.00000 51 -22.4457 2.00000 52 -22.4422 2.00000 53 -22.4335 2.00000 54 -22.4114 2.00000 55 -22.3136 2.00000 56 -22.2991 2.00000 57 -22.2943 2.00000 58 -22.2661 2.00000 59 -22.2212 2.00000 60 -22.0599 2.00000 61 -21.8898 2.00000 62 -21.7994 2.00000 63 -17.3372 2.00000 64 -17.1693 2.00000 65 -17.0640 2.00000 66 -16.8795 2.00000 67 -16.6578 2.00000 68 -16.4662 2.00000 69 -16.4018 2.00000 70 -16.2309 2.00000 71 -15.4327 2.00000 72 -15.3627 2.00000 73 -15.3403 2.00000 74 -15.3190 2.00000 75 -15.3024 2.00000 76 -15.2382 2.00000 77 -15.1357 2.00000 78 -15.0935 2.00000 79 -15.0503 2.00000 80 -15.0442 2.00000 81 -15.0262 2.00000 82 -15.0259 2.00000 83 -14.9724 2.00000 84 -14.9375 2.00000 85 -14.8924 2.00000 86 -14.8747 2.00000 87 -14.8613 2.00000 88 -14.8494 2.00000 89 -14.8385 2.00000 90 -14.7855 2.00000 91 -14.7670 2.00000 92 -14.7639 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----------------------------------------------------------------------------------------------- 0.491E+02 0.446E+01 0.927E+01 0.924E-13 -.185E-12 0.586E-12 -.490E+02 -.447E+01 -.950E+01 -.531E-01 -.386E-01 0.167E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23821 8.31271 3.84169 -0.027320 -0.011096 0.018937 5.32284 7.89440 6.45711 0.000626 -0.009519 -0.020623 5.65383 13.12625 5.96436 0.006389 0.017298 0.006691 5.72654 2.86017 6.56640 0.011393 -0.005337 0.010546 0.09354 0.01596 6.18641 -0.001338 0.016239 0.019820 3.80525 0.17499 3.57975 -0.005691 0.021050 0.008974 2.85299 4.88756 4.21909 0.014214 -0.018320 0.013212 2.76157 10.97621 4.55020 -0.001124 -0.003138 -0.030788 8.98486 12.21371 4.72652 -0.002077 0.015514 0.026686 8.88165 4.01216 5.09941 -0.024561 0.016833 -0.016802 1.91618 13.15646 1.45877 -0.057077 -0.007945 -0.014594 1.71434 2.87458 8.56849 0.004243 0.024277 -0.018436 1.66112 7.61786 1.47014 0.015309 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0.014526 0.001420 7.03663 2.89633 3.22907 0.019998 0.007894 -0.009531 7.05311 13.14965 2.87645 -0.004171 -0.001320 0.025334 5.91849 0.04145 7.43170 0.013681 -0.010030 -0.002827 4.38362 -0.14541 7.33391 -0.000734 0.016843 0.005011 ----------------------------------------------------------------------------------- total drift: 0.037460 -0.048414 -0.056253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6459740289 eV energy without entropy= -680.6459740289 energy(sigma->0) = -680.64597403 d Force = 0.2061038E-03[ 0.121E-04, 0.400E-03] d Energy = 0.2061443E-03-0.405E-07 d Force =-0.1708777E+01[-0.171E+01,-0.171E+01] d Ewald =-0.1708776E+01-0.764E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9021998E-03 (-0.8382798E-01) number of electron 559.9999950 magnetization augmentation part 34.7840234 magnetization free energy = -0.671122913530E+03 energy without entropy= -0.671122913530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1791201E-02 (-0.2078264E-02) number of electron 559.9999950 magnetization augmentation part 34.7832459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 1.0230 free energy = -0.671124704731E+03 energy without entropy= -0.671124704731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1331725E-03 (-0.5549854E-04) number of electron 559.9999950 magnetization augmentation part 34.7839549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 1.0289 1.9926 free energy = -0.671124571558E+03 energy without entropy= -0.671124571558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1322042E-04 (-0.3638645E-04) number of electron 559.9999950 magnetization augmentation part 34.7839549 magnetization free energy = -0.671124558338E+03 energy without entropy= -0.671124558338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0675 2 -39.1477 3 -38.5039 4 -38.8055 5 -38.4937 6 -38.6641 7 -38.8252 8 -38.6572 9 -42.9150 10 -42.7084 11 -43.1870 12 -43.4134 13 -43.7100 14 -43.5282 15 -43.4307 16 -43.3636 17 -98.3467 18 -98.3005 19 -98.2983 20 -98.5835 21 -98.9756 22 -98.3288 23 -98.0342 24 -97.8549 25 -97.5384 26 -96.9866 27 -96.8508 28 -97.3737 29 -96.8113 30 -96.5688 31 -97.6467 32 -97.2109 33 -78.1346 34 -77.9484 35 -77.8669 36 -78.0501 37 -78.2332 38 -77.7101 39 -77.6610 40 -77.9288 41 -77.6507 42 -78.3576 43 -78.0928 44 -78.5339 45 -78.0224 46 -78.0347 47 -77.6966 48 -77.9952 49 -79.5721 50 -79.6982 51 -78.9584 52 -78.5270 53 -78.7167 54 -79.1578 55 -78.7762 56 -78.2622 57 -78.7205 58 -78.9636 59 -79.5242 60 -77.7503 61 -77.5634 62 -78.6476 63 -77.4945 64 -78.4374 65 -78.0508 66 -78.6984 67 -78.1012 68 -77.4573 69 -77.5521 70 -77.9809 71 -77.4382 72 -78.5661 73 -78.0179 74 -77.5713 75 -77.4106 76 -77.8158 77 -78.9240 78 -78.6497 79 -79.0558 80 -79.1295 81 -79.5638 82 -77.9107 83 -78.5123 84 -78.4737 85 -78.6432 86 -78.7634 87 -42.5266 88 -43.2734 89 -42.7640 90 -43.4831 91 -42.3705 92 -42.3563 93 -42.2946 94 -41.4308 95 -41.9542 96 -41.8530 97 -42.0429 98 -43.0663 99 -42.0460 100 -41.8609 101 -41.8628 102 -41.6657 103 -42.3465 104 -42.5790 105 -41.8324 106 -42.4086 107 -42.7119 108 -43.0778 109 -41.4178 110 -41.9922 111 -41.8555 112 -42.3167 113 -42.0971 114 -42.3603 115 -41.8935 116 -41.8745 117 -42.3094 118 -42.4722 119 -42.5990 120 -43.3410 121 -41.3048 122 -42.6047 123 -41.5717 124 -40.7898 125 -41.9057 126 -42.1982 127 -41.7046 128 -41.6459 129 -42.3980 130 -42.1953 E-fermi : -3.4914 XC(G=0): -4.1762 alpha+bet : -3.3226 Fermi energy: -3.4913704416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8712 2.00000 2 -31.8013 2.00000 3 -31.5565 2.00000 4 -31.5301 2.00000 5 -31.3909 2.00000 6 -31.3771 2.00000 7 -31.2548 2.00000 8 -31.2306 2.00000 9 -27.3843 2.00000 10 -26.9489 2.00000 11 -26.7437 2.00000 12 -26.6905 2.00000 13 -26.6640 2.00000 14 -26.6477 2.00000 15 -26.3473 2.00000 16 -26.2700 2.00000 17 -24.4376 2.00000 18 -24.1512 2.00000 19 -24.1356 2.00000 20 -24.0857 2.00000 21 -23.8585 2.00000 22 -23.6921 2.00000 23 -23.6856 2.00000 24 -23.6580 2.00000 25 -23.6446 2.00000 26 -23.5810 2.00000 27 -23.4140 2.00000 28 -23.4133 2.00000 29 -23.3813 2.00000 30 -23.3359 2.00000 31 -23.3062 2.00000 32 -23.2796 2.00000 33 -23.1944 2.00000 34 -23.1672 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-.240E+02 -.561E+02 -.207E+02 0.193E+02 0.572E+01 0.252E+01 0.471E+01 0.894E-03 -.261E-03 0.135E-02 ----------------------------------------------------------------------------------------------- 0.496E+02 0.472E+01 0.949E+01 -.106E-11 -.355E-12 0.314E-11 -.497E+02 -.477E+01 -.980E+01 0.283E-01 0.153E-01 0.279E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23766 8.31190 3.84242 -0.023448 -0.007937 0.012577 5.32362 7.89460 6.45624 -0.001874 -0.011228 -0.018213 5.65411 13.12630 5.96492 0.003361 0.016435 0.004043 5.72722 2.86048 6.56703 0.007630 -0.005382 0.010395 0.09296 0.01690 6.18751 0.001276 0.017255 0.016594 3.80503 0.17563 3.58023 -0.006831 0.022133 0.006370 2.85349 4.88668 4.21981 0.014494 -0.019692 0.010306 2.76138 10.97548 4.54913 -0.002065 -0.002776 -0.029790 8.98438 12.21404 4.72798 0.005415 0.012313 0.017693 8.88055 4.01215 5.09914 -0.013245 0.022067 -0.013366 1.91540 13.15659 1.45984 -0.053618 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8.80164 -0.031835 0.036360 0.016336 2.91224 7.36046 -0.10797 -0.010077 -0.021442 -0.010250 7.34524 11.03517 5.25755 0.004766 -0.012368 0.006639 7.39851 5.13890 5.90717 0.014418 0.007770 0.011401 2.25036 15.24661 9.30472 -0.009361 0.006455 0.040626 2.76149 1.74157 9.83066 0.045417 -0.014406 0.014159 6.87989 11.29878 10.06368 -0.003016 -0.023261 0.008840 7.21449 5.65160 8.44017 0.021739 -0.009081 -0.004757 0.50276 11.10394 6.14543 0.026971 0.008956 0.016519 0.72024 5.13876 6.11180 0.010257 0.001294 -0.024285 3.22737 7.44652 2.74324 0.023969 0.003438 0.031717 4.52686 4.45500 1.15034 -0.000568 0.030788 -0.003016 3.45613 11.88893 1.94855 0.025595 0.091953 -0.031613 8.58147 4.71198 1.45514 -0.021901 -0.019412 -0.003217 8.55893 9.92183 1.42090 0.019129 -0.040919 0.025427 1.35191 5.36119 1.83392 -0.058330 0.020179 0.014912 0.53929 11.76711 1.26256 0.072999 0.064521 -0.017887 9.29335 7.04449 1.69445 0.044594 -0.037836 0.011506 1.34991 9.52657 1.79004 -0.008932 -0.001894 0.040028 4.16315 2.01342 0.82519 -0.038989 -0.011809 0.015097 3.64023 14.23950 1.69930 -0.016080 -0.059118 0.015506 6.28461 2.96560 1.70125 0.012742 0.009509 0.008912 5.73043 12.88751 1.75183 0.033399 -0.017208 -0.026666 9.28065 5.54456 3.62809 -0.006809 0.012778 -0.003244 0.07427 10.75439 3.42405 -0.002417 -0.010735 0.031089 4.25845 2.92674 3.08447 0.009460 -0.000223 -0.006469 4.40258 13.21216 3.77175 -0.017414 -0.008792 0.035213 8.29800 1.46710 0.24120 -0.004600 -0.000181 0.004623 4.82087 -1.51443 9.95425 0.005728 -0.013666 0.019217 0.80527 2.89673 4.27582 -0.004673 -0.014952 -0.006272 1.05165 13.40810 4.06819 -0.006300 0.002791 -0.023749 6.85443 6.66530 0.34123 0.022366 0.046750 0.009469 5.17565 8.77075 0.55051 0.023124 0.024313 0.032736 1.43249 0.87202 -0.12609 0.023073 -0.025360 -0.001168 1.00973 14.42874 0.26188 0.008999 -0.008164 0.008213 7.49446 2.83921 4.11358 -0.023592 0.003877 0.002540 7.72189 13.37789 3.58638 -0.004929 -0.033107 -0.011691 5.09046 0.18832 7.94187 0.011773 -0.003114 0.000309 -0.29088 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1.21314 4.97871 6.95463 -0.001364 -0.011592 -0.015340 3.68296 8.22614 3.16208 -0.019861 0.023366 0.003657 3.98258 6.82357 2.62110 0.012757 -0.033424 -0.023811 7.63276 1.92148 0.80471 0.018246 -0.009632 -0.001521 7.77319 1.05035 -0.46138 0.015089 0.017682 -0.023370 5.04311 -0.81285 9.25610 0.021466 0.008160 -0.006114 3.82914 -1.49973 9.96403 -0.022313 -0.005117 0.007607 1.41955 2.58513 4.99702 0.017247 0.002041 -0.026080 1.72383 13.65428 4.76427 0.005343 0.003391 0.008096 0.63248 2.07749 3.73559 -0.009292 0.029204 -0.002342 0.76915 14.32975 3.73319 -0.000628 -0.012028 0.002998 6.25237 7.46192 0.39659 0.006602 -0.030375 0.006577 5.20976 9.07967 1.50382 -0.018819 -0.013728 -0.014050 7.75141 6.99354 0.59853 -0.015550 0.005511 -0.016385 5.48709 9.53941 0.03776 -0.033441 0.008581 0.001479 0.59823 1.30128 0.17902 -0.021796 0.001382 -0.001315 0.04124 14.36541 0.21965 0.014971 0.011458 -0.013566 2.19187 1.32080 0.29862 0.015366 0.009209 -0.006623 1.24746 15.43417 0.16082 -0.012271 -0.017368 -0.005308 7.41351 1.88708 4.38079 -0.016990 -0.000365 -0.008141 7.52832 14.30188 3.86539 -0.011567 0.021638 0.003523 7.03699 2.89694 3.22892 0.023632 0.002071 0.004671 7.05250 13.14939 2.87733 -0.000223 -0.000404 0.026783 5.91745 0.04188 7.43139 -0.001445 -0.008181 0.005342 4.38231 -0.14398 7.33457 -0.007104 0.012696 -0.002142 ----------------------------------------------------------------------------------- total drift: -0.015869 -0.036953 -0.028095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6494242021 eV energy without entropy= -680.6494242021 energy(sigma->0) = -680.64942420 d Force = 0.3284205E-02[ 0.171E-02, 0.486E-02] d Energy = 0.3450173E-02-0.166E-03 d Force =-0.8114750E+01[-0.811E+01,-0.812E+01] d Ewald =-0.8114746E+01-0.398E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003450 1 .order -0.003284 -0.004860 -0.001708 (g-gl).g = 0.122E-01 g.g = 0.132E-01 gl.gl = 0.224E-01 g(Force) = 0.132E-01 g(Stress)= 0.000E+00 ortho = 0.129E-03 gamma = 0.54284 trial = 0.36506 opt step = 0.56290 (harmonic = 0.56290) maximal distance =0.00665260 next E = -680.649721 (d E = -0.00375) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2570735E-03 (-0.2496279E-01) number of electron 559.9999952 magnetization augmentation part 34.7847396 magnetization free energy = -0.671124314485E+03 energy without entropy= -0.671124314485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5554550E-03 (-0.6474191E-03) number of electron 559.9999952 magnetization augmentation part 34.7842030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.0234 free energy = -0.671124869940E+03 energy without entropy= -0.671124869940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4239025E-04 (-0.1644284E-04) number of electron 559.9999952 magnetization augmentation part 34.7842030 magnetization free energy = -0.671124827550E+03 energy without entropy= -0.671124827550E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0684 2 -39.1491 3 -38.5051 4 -38.8059 5 -38.4956 6 -38.6633 7 -38.8249 8 -38.6572 9 -42.9175 10 -42.7102 11 -43.1862 12 -43.4133 13 -43.7103 14 -43.5299 15 -43.4334 16 -43.3672 17 -98.3488 18 -98.3030 19 -98.3005 20 -98.5825 21 -98.9751 22 -98.3282 23 -98.0332 24 -97.8540 25 -97.5395 26 -96.9888 27 -96.8518 28 -97.3740 29 -96.8124 30 -96.5683 31 -97.6489 32 -97.2123 33 -78.1387 34 -77.9488 35 -77.8629 36 -78.0586 37 -78.2384 38 -77.7078 39 -77.6686 40 -77.9310 41 -77.6497 42 -78.3568 43 -78.0918 44 -78.5378 45 -78.0226 46 -78.0347 47 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----------------------------------------------------------------------------------------------- 0.500E+02 0.477E+01 0.964E+01 0.533E-12 0.512E-12 0.213E-11 -.500E+02 -.504E+01 -.998E+01 -.701E-02 0.187E+00 0.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23736 8.31147 3.84282 -0.020095 -0.006848 0.009748 5.32404 7.89470 6.45578 -0.001810 -0.011571 -0.018012 5.65427 13.12633 5.96522 0.001024 0.018256 0.002058 5.72759 2.86064 6.56736 0.006145 -0.004693 0.011836 0.09264 0.01741 6.18811 0.002624 0.016934 0.014808 3.80492 0.17597 3.58050 -0.005865 0.023509 0.005756 2.85376 4.88620 4.22020 0.014537 -0.021758 0.010538 2.76127 10.97509 4.54855 -0.002129 -0.001971 -0.031712 8.98412 12.21422 4.72878 0.007624 0.010504 0.011964 8.87996 4.01215 5.09900 -0.006955 0.025526 -0.012378 1.91498 13.15666 1.46041 -0.051597 -0.007817 -0.012749 1.71372 2.87535 8.56791 0.019295 0.026265 -0.018843 1.66271 7.61761 1.47430 0.011909 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0.025326 0.004509 7.03719 2.89727 3.22884 0.025313 -0.000511 0.012778 7.05217 13.14924 2.87781 0.001329 0.000404 0.027292 5.91690 0.04211 7.43122 -0.009969 -0.006731 0.010221 4.38160 -0.14321 7.33492 -0.010112 0.011362 -0.004728 ----------------------------------------------------------------------------------- total drift: -0.001467 -0.077401 -0.030574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6501745056 eV energy without entropy= -680.6501745056 energy(sigma->0) = -680.65017451 d Force = 0.6356269E-03[ 0.346E-03, 0.926E-03] d Energy = 0.7503035E-03-0.115E-03 d Force =-0.4396859E+01[-0.440E+01,-0.440E+01] d Ewald =-0.4396858E+01-0.836E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9911052E-03 (-0.8147302E-01) number of electron 559.9999956 magnetization augmentation part 34.7870239 magnetization free energy = -0.671125861045E+03 energy without entropy= -0.671125861045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1659450E-02 (-0.2026615E-02) number of electron 559.9999956 magnetization augmentation part 34.7862274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.671127520495E+03 energy without entropy= -0.671127520495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1188065E-03 (-0.5907707E-04) number of electron 559.9999956 magnetization augmentation part 34.7864381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 1.0755 1.6151 free energy = -0.671127401689E+03 energy without entropy= -0.671127401689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1969506E-04 (-0.3294256E-04) number of electron 559.9999956 magnetization augmentation part 34.7864381 magnetization free energy = -0.671127381994E+03 energy without entropy= -0.671127381994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0709 2 -39.1530 3 -38.5063 4 -38.8093 5 -38.4981 6 -38.6637 7 -38.8260 8 -38.6557 9 -42.9211 10 -42.7149 11 -43.1787 12 -43.4082 13 -43.7101 14 -43.5356 15 -43.4369 16 -43.3681 17 -98.3502 18 -98.3032 19 -98.2996 20 -98.5869 21 -98.9727 22 -98.3265 23 -98.0303 24 -97.8502 25 -97.5412 26 -96.9914 27 -96.8566 28 -97.3754 29 -96.8165 30 -96.5662 31 -97.6536 32 -97.2140 33 -78.1347 34 -77.9556 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-.240E+02 -.562E+02 -.206E+02 0.192E+02 0.573E+01 0.250E+01 0.471E+01 0.104E-02 0.413E-03 -.462E-03 ----------------------------------------------------------------------------------------------- 0.505E+02 0.440E+01 0.999E+01 -.256E-12 0.433E-12 -.343E-11 -.504E+02 -.447E+01 -.101E+02 -.489E-01 0.173E-01 -.875E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23653 8.31068 3.84360 -0.015495 -0.005829 0.006281 5.32463 7.89463 6.45474 -0.002602 -0.011358 -0.015642 5.65451 13.12673 5.96571 -0.000221 0.013501 0.002213 5.72825 2.86079 6.56810 0.003085 -0.005514 0.013221 0.09223 0.01849 6.18929 0.002426 0.017975 0.011754 3.80463 0.17695 3.58100 -0.006743 0.020742 0.003382 2.85444 4.88507 4.22099 0.014805 -0.021579 0.007988 2.76108 10.97448 4.54708 -0.005974 -0.002867 -0.030166 8.98389 12.21469 4.73018 0.012403 0.004738 0.002677 8.87894 4.01265 5.09854 0.007257 0.027256 -0.007209 1.91335 13.15661 1.46101 -0.025227 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-0.013637 -0.003224 7.41277 1.88774 4.38192 -0.020339 0.003251 -0.012631 7.52763 14.30227 3.86600 -0.001060 -0.021513 -0.007885 7.03797 2.89774 3.22897 0.012526 -0.002099 -0.001539 7.05172 13.14904 2.87905 -0.016642 -0.009258 0.004268 5.91588 0.04232 7.43116 -0.002427 -0.009748 0.005216 4.38036 -0.14184 7.33535 -0.005327 0.012101 -0.001421 ----------------------------------------------------------------------------------- total drift: 0.009478 -0.053854 -0.065113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6538289824 eV energy without entropy= -680.6538289824 energy(sigma->0) = -680.65382898 d Force = 0.3450133E-02[ 0.176E-02, 0.514E-02] d Energy = 0.3654477E-02-0.204E-03 d Force =-0.7013139E+01[-0.701E+01,-0.702E+01] d Ewald =-0.7013142E+01 0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003654 1 .order -0.003450 -0.005143 -0.001757 (g-gl).g = 0.956E-02 g.g = 0.115E-01 gl.gl = 0.132E-01 g(Force) = 0.115E-01 g(Stress)= 0.000E+00 ortho = 0.175E-02 gamma = 0.72208 trial = 0.40463 opt step = 0.61455 (harmonic = 0.61455) maximal distance =0.00565661 next E = -680.654080 (d E = -0.00391) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3328558E-03 (-0.2217714E-01) number of electron 559.9999958 magnetization augmentation part 34.7876150 magnetization free energy = -0.671127068833E+03 energy without entropy= -0.671127068833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4685367E-03 (-0.5767521E-03) number of electron 559.9999958 magnetization augmentation part 34.7871801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 1.0014 free energy = -0.671127537370E+03 energy without entropy= -0.671127537370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3915067E-04 (-0.1631589E-04) number of electron 559.9999958 magnetization augmentation part 34.7871801 magnetization free energy = -0.671127498219E+03 energy without entropy= -0.671127498219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0721 2 -39.1547 3 -38.5066 4 -38.8113 5 -38.4987 6 -38.6642 7 -38.8269 8 -38.6548 9 -42.9221 10 -42.7169 11 -43.1753 12 -43.4058 13 -43.7098 14 -43.5381 15 -43.4384 16 -43.3672 17 -98.3506 18 -98.3044 19 -98.3001 20 -98.5880 21 -98.9737 22 -98.3266 23 -98.0300 24 -97.8487 25 -97.5420 26 -96.9924 27 -96.8581 28 -97.3763 29 -96.8182 30 -96.5653 31 -97.6559 32 -97.2145 33 -78.1317 34 -77.9607 35 -77.8707 36 -78.0608 37 -78.2331 38 -77.7112 39 -77.6640 40 -77.9231 41 -77.6371 42 -78.3613 43 -78.1120 44 -78.5301 45 -78.0336 46 -78.0425 47 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----------------------------------------------------------------------------------------------- 0.508E+02 0.411E+01 0.102E+02 0.519E-12 -.334E-12 -.707E-12 -.506E+02 -.420E+01 -.100E+02 -.165E+00 0.298E-01 -.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23610 8.31028 3.84401 -0.014272 -0.004661 0.005025 5.32494 7.89459 6.45420 -0.002927 -0.010003 -0.016618 5.65464 13.12693 5.96596 -0.002622 0.010777 0.000948 5.72860 2.86087 6.56847 0.002662 -0.005778 0.014119 0.09201 0.01905 6.18989 0.003159 0.018338 0.011748 3.80448 0.17745 3.58126 -0.007720 0.020558 0.003714 2.85480 4.88449 4.22140 0.015288 -0.021238 0.008908 2.76098 10.97416 4.54632 -0.006732 -0.002935 -0.033427 8.98377 12.21494 4.73091 0.015423 0.001642 -0.001660 8.87841 4.01290 5.09831 0.013116 0.026326 -0.004542 1.91250 13.15658 1.46133 -0.012397 0.008395 0.000174 1.71380 2.87673 8.56688 0.024342 0.009169 -0.006623 1.66431 7.61705 1.47783 0.005157 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-0.045409 -0.014665 7.03837 2.89799 3.22904 0.005858 -0.002807 -0.008634 7.05148 13.14893 2.87969 -0.025726 -0.013963 -0.007751 5.91535 0.04243 7.43113 0.001093 -0.011061 0.002802 4.37972 -0.14114 7.33557 -0.002561 0.012657 0.000786 ----------------------------------------------------------------------------------- total drift: 0.032808 -0.061435 -0.042267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6545141943 eV energy without entropy= -680.6545141943 energy(sigma->0) = -680.65451419 d Force = 0.5996623E-03[ 0.288E-03, 0.912E-03] d Energy = 0.6852119E-03-0.855E-04 d Force =-0.3633869E+01[-0.363E+01,-0.364E+01] d Ewald =-0.3633869E+01 0.673E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6763175E-03 (-0.8294178E-01) number of electron 559.9999962 magnetization augmentation part 34.7857474 magnetization free energy = -0.671126861052E+03 energy without entropy= -0.671126861052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1721571E-02 (-0.2091778E-02) number of electron 559.9999962 magnetization augmentation part 34.7871276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.671128582623E+03 energy without entropy= -0.671128582623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1344175E-03 (-0.6400575E-04) number of electron 559.9999962 magnetization augmentation part 34.7862568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 1.0409 1.8757 free energy = -0.671128448205E+03 energy without entropy= -0.671128448205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1613685E-04 (-0.4171777E-04) number of electron 559.9999962 magnetization augmentation part 34.7862568 magnetization free energy = -0.671128432069E+03 energy without entropy= -0.671128432069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0736 2 -39.1578 3 -38.5043 4 -38.8149 5 -38.4968 6 -38.6642 7 -38.8268 8 -38.6529 9 -42.9231 10 -42.7165 11 -43.1677 12 -43.4024 13 -43.7082 14 -43.5371 15 -43.4429 16 -43.3698 17 -98.3505 18 -98.3057 19 -98.3023 20 -98.5876 21 -98.9749 22 -98.3371 23 -98.0356 24 -97.8456 25 -97.5414 26 -96.9964 27 -96.8527 28 -97.3787 29 -96.8176 30 -96.5643 31 -97.6584 32 -97.2164 33 -78.1388 34 -77.9598 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-.240E+02 -.562E+02 -.204E+02 0.192E+02 0.573E+01 0.248E+01 0.471E+01 0.129E-02 0.999E-03 0.621E-03 ----------------------------------------------------------------------------------------------- 0.512E+02 0.392E+01 0.105E+02 0.526E-12 0.348E-12 0.197E-11 -.513E+02 -.391E+01 -.107E+02 -.808E-02 -.182E-01 0.394E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23509 8.30952 3.84477 -0.009769 -0.005158 0.000386 5.32537 7.89432 6.45296 -0.004825 -0.012348 -0.011327 5.65479 13.12750 5.96639 -0.003545 0.008836 -0.000822 5.72922 2.86088 6.56939 0.001165 -0.004563 0.012563 0.09173 0.02035 6.19113 0.006253 0.018648 0.008339 3.80407 0.17871 3.58176 -0.008925 0.013515 0.002508 2.85570 4.88308 4.22225 0.009871 -0.014345 0.008292 2.76067 10.97357 4.54436 -0.007759 -0.001405 -0.030833 8.98390 12.21537 4.73205 0.016253 0.003540 0.000492 8.87784 4.01389 5.09782 0.018816 0.020312 0.001786 1.91087 13.15672 1.46184 0.023413 0.024999 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0.004565 1.21318 4.97897 6.95300 -0.008291 -0.009700 -0.029301 3.68142 8.22820 3.16417 0.012214 -0.006311 0.004463 3.98238 6.82075 2.62034 0.007444 0.010484 0.002255 7.63461 1.91924 0.80441 0.014835 -0.005383 0.002988 7.77638 1.06182 -0.47046 0.014922 0.015485 -0.026587 5.04199 -0.81350 9.25561 0.011452 -0.013853 0.023591 3.82724 -1.50010 9.96374 -0.010283 -0.002578 0.012407 1.42196 2.58466 4.99341 0.006802 0.001628 -0.020103 1.72290 13.65430 4.76253 0.012022 0.001837 -0.000521 0.62903 2.07919 3.73485 -0.006794 0.002886 -0.014897 0.76736 14.32945 3.73283 0.001402 -0.002360 -0.004729 6.25356 7.45918 0.39892 -0.020628 0.025848 0.000003 5.20284 9.07850 1.50177 -0.008645 0.010456 0.036551 7.75307 6.99819 0.60112 0.045075 0.027768 -0.001523 5.46569 9.53872 0.03306 -0.014080 0.035766 -0.008262 0.59905 1.29957 0.17780 0.016071 -0.020735 -0.013907 0.04283 14.36431 0.21183 -0.003349 0.000647 -0.012287 2.19374 1.32057 0.29558 0.003700 -0.004818 -0.011884 1.24784 15.43195 0.15967 0.004481 -0.006835 -0.000707 7.41152 1.88839 4.38242 -0.021006 -0.006779 -0.008640 7.52704 14.30188 3.86622 -0.003357 0.003652 0.002019 7.03915 2.89833 3.22896 0.002768 -0.004079 -0.006403 7.05054 13.14846 2.88056 -0.004068 -0.007552 0.012450 5.91451 0.04236 7.43115 0.005953 -0.013399 -0.001388 4.37862 -0.13972 7.33595 0.000078 0.011009 0.003731 ----------------------------------------------------------------------------------- total drift: -0.030443 -0.006857 -0.092118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6571922530 eV energy without entropy= -680.6571922530 energy(sigma->0) = -680.65719225 d Force = 0.2458768E-02[ 0.810E-03, 0.411E-02] d Energy = 0.2678059E-02-0.219E-03 d Force =-0.4891987E+01[-0.489E+01,-0.490E+01] d Ewald =-0.4891987E+01 0.160E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002678 1 .order -0.002459 -0.004108 -0.000810 (g-gl).g = 0.872E-02 g.g = 0.815E-02 gl.gl = 0.115E-01 g(Force) = 0.815E-02 g(Stress)= 0.000E+00 ortho = 0.137E-02 gamma = 0.76147 trial = 0.44661 opt step = 0.55628 (harmonic = 0.55628) maximal distance =0.00432665 next E = -680.657072 (d E = -0.00256) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3373843E-03 (-0.5123496E-02) number of electron 559.9999962 magnetization augmentation part 34.7854931 magnetization free energy = -0.671128110821E+03 energy without entropy= -0.671128110821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1175484E-03 (-0.1462564E-03) number of electron 559.9999962 magnetization augmentation part 34.7859910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0383 1.0383 free energy = -0.671128228370E+03 energy without entropy= -0.671128228370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.8494513E-05 (-0.4148391E-05) number of electron 559.9999962 magnetization augmentation part 34.7859910 magnetization free energy = -0.671128219875E+03 energy without entropy= -0.671128219875E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0741 2 -39.1586 3 -38.5036 4 -38.8159 5 -38.4960 6 -38.6640 7 -38.8267 8 -38.6525 9 -42.9233 10 -42.7164 11 -43.1663 12 -43.4020 13 -43.7080 14 -43.5362 15 -43.4444 16 -43.3708 17 -98.3505 18 -98.3060 19 -98.3021 20 -98.5882 21 -98.9753 22 -98.3358 23 -98.0342 24 -97.8449 25 -97.5412 26 -96.9971 27 -96.8516 28 -97.3792 29 -96.8175 30 -96.5637 31 -97.6594 32 -97.2169 33 -78.1388 34 -77.9596 35 -77.8791 36 -78.0592 37 -78.2344 38 -77.7280 39 -77.6581 40 -77.9185 41 -77.6496 42 -78.3581 43 -78.1010 44 -78.5387 45 -78.0304 46 -78.0369 47 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----------------------------------------------------------------------------------------------- 0.514E+02 0.383E+01 0.107E+02 -.249E-12 0.185E-12 -.649E-11 -.514E+02 -.384E+01 -.107E+02 -.210E-01 0.168E-02 -.341E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23485 8.30934 3.84496 -0.010058 -0.005612 0.000202 5.32548 7.89425 6.45266 -0.005242 -0.011859 -0.010429 5.65483 13.12764 5.96650 -0.004305 0.009064 -0.001106 5.72937 2.86088 6.56962 0.000583 -0.004176 0.012059 0.09167 0.02067 6.19144 0.005940 0.019304 0.008418 3.80397 0.17902 3.58188 -0.009474 0.013662 0.002462 2.85592 4.88274 4.22246 0.009798 -0.014319 0.008224 2.76059 10.97343 4.54388 -0.008405 -0.001010 -0.031455 8.98394 12.21547 4.73233 0.015545 0.003424 0.000572 8.87770 4.01413 5.09771 0.019421 0.018780 0.004180 1.91046 13.15675 1.46196 0.032082 0.028677 0.016995 1.71452 2.87793 8.56600 0.013920 -0.007410 -0.002571 1.66555 7.61679 1.48017 0.000833 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3.86622 -0.005513 0.015338 0.005870 7.03935 2.89841 3.22894 0.001529 -0.004344 -0.005658 7.05031 13.14834 2.88078 0.000647 -0.005930 0.016946 5.91431 0.04235 7.43115 0.006629 -0.013875 -0.002530 4.37835 -0.13937 7.33604 0.000484 0.010617 0.004479 ----------------------------------------------------------------------------------- total drift: -0.006278 -0.004036 -0.078550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6574076567 eV energy without entropy= -680.6574076567 energy(sigma->0) = -680.65740766 d Force = 0.1693493E-03[ 0.140E-03, 0.199E-03] d Energy = 0.2154038E-03-0.461E-04 d Force =-0.1199766E+01[-0.120E+01,-0.120E+01] d Ewald =-0.1199765E+01-0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1355531E-02 (-0.1991746E-01) number of electron 559.9999964 magnetization augmentation part 34.7847131 magnetization free energy = -0.671126872839E+03 energy without entropy= -0.671126872839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4054249E-03 (-0.5012351E-03) number of electron 559.9999964 magnetization augmentation part 34.7854878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 1.0155 free energy = -0.671127278264E+03 energy without entropy= -0.671127278264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3021531E-04 (-0.1457049E-04) number of electron 559.9999964 magnetization augmentation part 34.7854878 magnetization free energy = -0.671127248049E+03 energy without entropy= -0.671127248049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251749 Edisp (eV): -9.53004 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101884.64899100912.56368************ 711.36246 -76.09168 621.99897 Hartree110912.31487110141.53108************ 428.97624 -67.95726 324.22947 E(xc) -2505.74833 -2506.40741 -2507.36845 0.86751 0.60437 1.96512 Local ************************206599.53695 -1100.82336 168.26532 -871.42500 n-local -668.33931 -677.34501 -681.69415 5.94503 -1.34620 1.34635 augment 154.13948 156.56059 165.30147 -2.32711 -1.11677 -4.44090 Kinetic 10165.69940 10215.38674 10315.83180 -46.86775 -22.36280 -73.37171 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08278 -10.87671 -8.24024 0.28429 0.21611 0.55360 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0.008533 -0.010992 0.76697 14.32932 3.73269 0.003719 -0.001198 -0.004404 6.25357 7.45871 0.39941 -0.020144 0.034509 -0.001452 5.20122 9.07820 1.50146 -0.005233 0.018915 0.048939 7.75379 6.99940 0.60155 0.048756 0.032648 -0.000301 5.46088 9.53858 0.03222 -0.002857 0.058723 -0.019924 0.59924 1.29903 0.17740 0.018272 -0.020886 -0.014066 0.04326 14.36419 0.21005 -0.008476 -0.002447 -0.012367 2.19433 1.32059 0.29485 -0.005947 -0.010972 -0.016276 1.24784 15.43131 0.15940 0.010266 -0.002398 0.000030 7.41082 1.88872 4.38256 -0.021363 -0.015049 -0.005079 7.52680 14.30143 3.86623 -0.009593 0.040129 0.013454 7.03973 2.89858 3.22890 -0.000146 -0.004604 -0.004734 7.04985 13.14811 2.88121 0.010955 -0.002194 0.026286 5.91390 0.04232 7.43116 0.008631 -0.014297 -0.005076 4.37781 -0.13867 7.33623 0.001549 0.010375 0.005459 ----------------------------------------------------------------------------------- total drift: 0.010418 -0.051305 -0.037442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6572902130 eV energy without entropy= -680.6572902130 energy(sigma->0) = -680.65729021 d Force =-0.9571443E-04[-0.471E-03, 0.280E-03] d Energy =-0.1174438E-03 0.217E-04 d Force =-0.2397789E+01[-0.240E+01,-0.240E+01] d Ewald =-0.2397790E+01 0.872E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4976844E-03 (-0.8146272E-02) number of electron 559.9999963 magnetization augmentation part 34.7854647 magnetization free energy = -0.671127775948E+03 energy without entropy= -0.671127775948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2029339E-03 (-0.2232849E-03) number of electron 559.9999963 magnetization augmentation part 34.7851654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.671127978882E+03 energy without entropy= -0.671127978882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1593997E-04 (-0.4717340E-05) number of electron 559.9999963 magnetization augmentation part 34.7851654 magnetization free energy = -0.671127962942E+03 energy without entropy= -0.671127962942E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0752 2 -39.1599 3 -38.5020 4 -38.8175 5 -38.4943 6 -38.6635 7 -38.8264 8 -38.6517 9 -42.9237 10 -42.7159 11 -43.1638 12 -43.4012 13 -43.7083 14 -43.5344 15 -43.4469 16 -43.3730 17 -98.3505 18 -98.3068 19 -98.3031 20 -98.5875 21 -98.9761 22 -98.3404 23 -98.0368 24 -97.8436 25 -97.5405 26 -96.9982 27 -96.8494 28 -97.3795 29 -96.8171 30 -96.5631 31 -97.6606 32 -97.2177 33 -78.1410 34 -77.9594 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-.239E+02 -.563E+02 -.204E+02 0.192E+02 0.573E+01 0.248E+01 0.471E+01 -.203E-03 -.128E-03 0.198E-03 ----------------------------------------------------------------------------------------------- 0.515E+02 0.383E+01 0.107E+02 -.142E-13 -.188E-12 0.546E-11 -.515E+02 -.382E+01 -.108E+02 0.333E-01 -.256E-01 0.515E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23466 8.30920 3.84510 -0.008813 -0.005042 -0.001251 5.32556 7.89420 6.45244 -0.006376 -0.011556 -0.008286 5.65486 13.12774 5.96658 -0.005522 0.008375 -0.002264 5.72948 2.86088 6.56979 0.000055 -0.003925 0.011940 0.09161 0.02091 6.19167 0.005756 0.019486 0.006781 3.80389 0.17925 3.58197 -0.009492 0.011610 0.001148 2.85609 4.88248 4.22261 0.008523 -0.013749 0.007596 2.76054 10.97332 4.54352 -0.008405 -0.000876 -0.030251 8.98396 12.21555 4.73254 0.015636 0.004783 0.001559 8.87760 4.01431 5.09762 0.021221 0.018613 0.007129 1.91017 13.15678 1.46205 0.039006 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0.15951 0.008071 -0.003909 -0.000333 7.41111 1.88858 4.38250 -0.021613 -0.012044 -0.006178 7.52690 14.30162 3.86622 -0.007251 0.025153 0.009057 7.03949 2.89848 3.22892 0.000814 -0.004488 -0.005083 7.05014 13.14826 2.88094 0.004387 -0.004499 0.020854 5.91415 0.04234 7.43115 0.007279 -0.014352 -0.003758 4.37814 -0.13911 7.33611 0.000485 0.010252 0.004670 ----------------------------------------------------------------------------------- total drift: -0.005881 -0.018545 -0.057723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6574691325 eV energy without entropy= -680.6574691325 energy(sigma->0) = -680.65746913 d Force = 0.1635856E-03[ 0.315E-04, 0.296E-03] d Energy = 0.1789195E-03-0.153E-04 d Force = 0.1504292E+01[ 0.150E+01, 0.150E+01] d Ewald = 0.1504292E+01-0.625E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5510666E-03 (-0.5223327E-01) number of electron 559.9999967 magnetization augmentation part 34.7835199 magnetization free energy = -0.671127427815E+03 energy without entropy= -0.671127427815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1155666E-02 (-0.1304422E-02) number of electron 559.9999967 magnetization augmentation part 34.7843868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 0.9264 free energy = -0.671128583481E+03 energy without entropy= -0.671128583481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6908995E-04 (-0.3088566E-04) number of electron 559.9999967 magnetization augmentation part 34.7843868 magnetization free energy = -0.671128514391E+03 energy without entropy= -0.671128514391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251753 Edisp (eV): -9.53077 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101889.74107100917.08804************ 710.81561 -75.87529 622.28957 Hartree110917.61428110145.92043************ 428.83040 -68.03494 324.23174 E(xc) -2505.72419 -2506.38308 -2507.34347 0.86593 0.60467 1.96577 Local ************************206610.03374 -1100.31006 168.15823 -871.69999 n-local -668.29016 -677.30050 -681.68609 5.95067 -1.32375 1.36136 augment 154.13465 156.55842 165.28975 -2.31475 -1.11836 -4.43977 Kinetic 10165.59528 10215.25759 10315.63449 -46.73459 -22.39908 -73.38897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08417 -10.87828 -8.23981 0.28372 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-.844E+02 0.415E+02 -.123E+02 0.920E+02 -.392E+02 0.147E+01 -.756E+01 -.229E+01 0.143E-03 0.145E-02 -.124E-02 0.181E+02 0.157E+02 0.109E+03 -.215E+02 -.152E+02 -.116E+03 0.336E+01 -.493E+00 0.665E+01 0.225E-02 -.168E-02 -.795E-03 0.253E+02 0.253E+01 0.132E+03 -.302E+02 -.431E+01 -.137E+03 0.489E+01 0.180E+01 0.529E+01 0.130E-02 -.158E-03 -.787E-03 -.614E+02 0.812E+01 -.410E+02 0.683E+02 -.925E+01 0.369E+02 -.688E+01 0.111E+01 0.410E+01 -.438E-03 -.875E-05 0.996E-03 0.506E+02 0.178E+02 -.239E+02 -.563E+02 -.203E+02 0.192E+02 0.574E+01 0.247E+01 0.471E+01 -.673E-03 -.410E-03 -.800E-03 ----------------------------------------------------------------------------------------------- 0.520E+02 0.371E+01 0.112E+02 0.227E-12 -.554E-12 0.131E-12 -.519E+02 -.394E+01 -.111E+02 -.318E-01 0.178E+00 -.217E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23377 8.30855 3.84567 -0.007427 -0.002311 -0.001893 5.32580 7.89383 6.45137 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-0.003589 0.017728 -0.003999 0.76676 14.32921 3.73254 0.002281 0.001475 -0.005540 6.25331 7.45883 0.39971 -0.004290 0.015380 -0.003496 5.20010 9.07821 1.50186 -0.004558 0.011150 0.028113 7.75489 7.00057 0.60180 0.016387 0.017237 -0.007139 5.45772 9.53916 0.03148 -0.011188 0.030517 -0.000825 0.59959 1.29840 0.17696 0.000339 -0.008210 -0.004725 0.04344 14.36410 0.20876 -0.009074 -0.004598 -0.011129 2.19468 1.32048 0.29420 -0.006993 -0.009223 -0.013761 1.24794 15.43085 0.15922 0.012082 -0.001487 0.000778 7.41008 1.88877 4.38256 -0.019813 -0.008996 -0.003970 7.52655 14.30149 3.86636 -0.007266 0.032874 0.012449 7.04010 2.89868 3.22880 -0.000397 -0.003234 -0.000352 7.04947 13.14783 2.88190 0.010048 -0.002993 0.024099 5.91361 0.04209 7.43111 -0.001413 -0.011833 0.000891 4.37730 -0.13787 7.33647 0.000608 0.009172 0.005779 ----------------------------------------------------------------------------------- total drift: 0.038022 -0.049532 -0.076739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6592851811 eV energy without entropy= -680.6592851811 energy(sigma->0) = -680.65928518 d Force = 0.1808776E-02[ 0.129E-02, 0.233E-02] d Energy = 0.1816049E-02-0.727E-05 d Force =-0.5978307E+01[-0.597E+01,-0.599E+01] d Ewald =-0.5978307E+01-0.368E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001816 1 .order -0.001809 -0.002332 -0.001285 (g-gl).g = 0.100E-01 g.g = 0.860E-02 gl.gl = 0.815E-02 g(Force) = 0.860E-02 g(Stress)= 0.000E+00 ortho =-0.229E-03 gamma = 1.23034 trial = 0.28023 opt step = 0.62427 (harmonic = 0.62427) maximal distance =0.00646145 next E = -680.660067 (d E = -0.00260) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2222690E-02 (-0.7722712E-01) number of electron 559.9999971 magnetization augmentation part 34.7810102 magnetization free energy = -0.671126360791E+03 energy without entropy= -0.671126360791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1553216E-02 (-0.1835289E-02) number of electron 559.9999971 magnetization augmentation part 34.7822543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.671127914007E+03 energy without entropy= -0.671127914007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7948707E-04 (-0.5032491E-04) number of electron 559.9999971 magnetization augmentation part 34.7822543 magnetization free energy = -0.671127834520E+03 energy without entropy= -0.671127834520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0805 2 -39.1623 3 -38.5009 4 -38.8159 5 -38.4959 6 -38.6627 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interactions contributing to vdW energy: 1251773 Edisp (eV): -9.53232 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101898.55731100924.61684************ 709.80043 -75.83081 622.67446 Hartree110926.59707110153.19436************ 428.62605 -68.36145 324.35297 E(xc) -2505.67986 -2506.34113 -2507.29763 0.86199 0.60430 1.96681 Local ************************206628.21568 -1099.41047 168.47878 -872.20871 n-local -668.24986 -677.22343 -681.69345 5.95956 -1.30483 1.37929 augment 154.12071 156.55155 165.26474 -2.29623 -1.12167 -4.43802 Kinetic 10165.37420 10215.10164 10315.28600 -46.48526 -22.43149 -73.39343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08454 -10.88043 -8.23900 0.28440 0.21811 0.55239 ------------------------------------------------------------------------------------- Total -5.94933 -3.96499 -3.88262 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9.07808 1.50219 -0.002007 0.006287 0.008239 7.75660 7.00263 0.60233 -0.022161 0.000364 -0.015710 5.45138 9.53981 0.03014 -0.015683 0.006673 0.017611 0.60013 1.29735 0.17621 -0.021109 0.007926 0.006504 0.04388 14.36392 0.20626 -0.012381 -0.008634 -0.010009 2.19541 1.32035 0.29303 -0.012191 -0.009367 -0.012746 1.24807 15.42997 0.15886 0.017547 0.003071 0.001720 7.40882 1.88899 4.38264 -0.017974 -0.004878 -0.001175 7.52612 14.30132 3.86652 -0.007388 0.043057 0.016948 7.04086 2.89892 3.22864 -0.001537 -0.001291 0.006200 7.04866 13.14731 2.88307 0.017315 -0.001034 0.028588 5.91294 0.04180 7.43107 -0.012280 -0.008698 0.006469 4.37627 -0.13636 7.33691 0.001039 0.007724 0.006841 ----------------------------------------------------------------------------------- total drift: 0.038766 -0.102127 -0.068959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6601526501 eV energy without entropy= -680.6601526501 energy(sigma->0) = -680.66015265 d Force = 0.7973811E-03[ 0.168E-04, 0.158E-02] d Energy = 0.8674690E-03-0.701E-04 d Force =-0.7320474E+01[-0.731E+01,-0.733E+01] d Ewald =-0.7320472E+01-0.248E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3314823E-03 (-0.8076957E-01) number of electron 559.9999977 magnetization augmentation part 34.7820587 magnetization free energy = -0.671128245490E+03 energy without entropy= -0.671128245490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1674359E-02 (-0.1984482E-02) number of electron 559.9999977 magnetization augmentation part 34.7815555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 0.9595 free energy = -0.671129919849E+03 energy without entropy= -0.671129919849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7875296E-04 (-0.6582059E-04) number of electron 559.9999977 magnetization augmentation part 34.7815555 magnetization free energy = -0.671129841096E+03 energy without entropy= -0.671129841096E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0846 2 -39.1645 3 -38.5003 4 -38.8170 5 -38.4964 6 -38.6630 7 -38.8250 8 -38.6515 9 -42.9229 10 -42.7199 11 -43.1600 12 -43.4055 13 -43.7109 14 -43.5392 15 -43.4372 16 -43.3765 17 -98.3522 18 -98.3095 19 -98.3012 20 -98.5871 21 -98.9846 22 -98.3407 23 -98.0391 24 -97.8430 25 -97.5431 26 -96.9980 27 -96.8494 28 -97.3881 29 -96.8192 30 -96.5622 31 -97.6615 32 -97.2257 33 -78.1329 34 -77.9537 35 -77.8714 36 -78.0576 37 -78.2386 38 -77.7235 39 -77.6658 40 -77.9296 41 -77.6398 42 -78.3590 43 -78.1064 44 -78.5463 45 -78.0315 46 -78.0419 47 -77.6991 48 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-0.009709 0.002689 7.04151 2.89913 3.22860 -0.006807 0.000829 0.003619 7.04820 13.14682 2.88459 -0.003819 -0.008991 0.005168 5.91214 0.04139 7.43113 -0.008654 -0.009275 0.002955 4.37535 -0.13487 7.33741 0.003038 0.007635 0.009054 ----------------------------------------------------------------------------------- total drift: 0.080550 -0.106731 -0.055891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6631438936 eV energy without entropy= -680.6631438936 energy(sigma->0) = -680.66314389 d Force = 0.2829241E-02[ 0.182E-02, 0.384E-02] d Energy = 0.2991243E-02-0.162E-03 d Force =-0.1076603E+02[-0.108E+02,-0.108E+02] d Ewald =-0.1076603E+02-0.635E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002991 1 .order -0.002829 -0.003841 -0.001817 (g-gl).g = 0.802E-02 g.g = 0.115E-01 gl.gl = 0.860E-02 g(Force) = 0.115E-01 g(Stress)= 0.000E+00 ortho = 0.487E-04 gamma = 0.93191 trial = 0.33277 opt step = 0.63156 (harmonic = 0.63156) maximal distance =0.00683037 next E = -680.663798 (d E = -0.00365) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1313627E-02 (-0.6477987E-01) number of electron 559.9999982 magnetization augmentation part 34.7827218 magnetization free energy = -0.671128606222E+03 energy without entropy= -0.671128606222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1278247E-02 (-0.1560075E-02) number of electron 559.9999982 magnetization augmentation part 34.7821339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 1.0060 free energy = -0.671129884469E+03 energy without entropy= -0.671129884469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6961916E-04 (-0.5333334E-04) number of electron 559.9999982 magnetization augmentation part 34.7821339 magnetization free energy = -0.671129814850E+03 energy without entropy= -0.671129814850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0877 2 -39.1671 3 -38.5004 4 -38.8207 5 -38.4962 6 -38.6641 7 -38.8251 8 -38.6514 9 -42.9226 10 -42.7233 11 -43.1641 12 -43.4023 13 -43.7114 14 -43.5431 15 -43.4364 16 -43.3749 17 -98.3530 18 -98.3099 19 -98.2980 20 -98.5891 21 -98.9864 22 -98.3332 23 -98.0375 24 -97.8443 25 -97.5441 26 -96.9973 27 -96.8539 28 -97.3905 29 -96.8222 30 -96.5629 31 -97.6628 32 -97.2279 33 -78.1243 34 -77.9595 35 -77.8735 36 -78.0517 37 -78.2385 38 -77.7323 39 -77.6597 40 -77.9245 41 -77.6325 42 -78.3618 43 -78.1131 44 -78.5395 45 -78.0369 46 -78.0458 47 -77.6965 48 -78.0052 49 -79.5477 50 -79.6689 51 -78.9699 52 -78.5318 53 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0.00000 347 4.5925 0.00000 348 4.6089 0.00000 349 4.6555 0.00000 350 4.6610 0.00000 351 4.7049 0.00000 352 4.7274 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8899 2.00000 2 -31.8207 2.00000 3 -31.5572 2.00000 4 -31.5453 2.00000 5 -31.3853 2.00000 6 -31.3771 2.00000 7 -31.2517 2.00000 8 -31.2333 2.00000 9 -27.3938 2.00000 10 -26.9654 2.00000 11 -26.7473 2.00000 12 -26.6934 2.00000 13 -26.6661 2.00000 14 -26.6461 2.00000 15 -26.3309 2.00000 16 -26.2562 2.00000 17 -24.4345 2.00000 18 -24.1498 2.00000 19 -24.0965 2.00000 20 -24.0721 2.00000 21 -23.8653 2.00000 22 -23.7070 2.00000 23 -23.6893 2.00000 24 -23.6641 2.00000 25 -23.6496 2.00000 26 -23.5815 2.00000 27 -23.4252 2.00000 28 -23.3978 2.00000 29 -23.3663 2.00000 30 -23.3398 2.00000 31 -23.3196 2.00000 32 -23.2898 2.00000 33 -23.1871 2.00000 34 -23.1804 2.00000 35 -23.1628 2.00000 36 -23.1171 2.00000 37 -23.1128 2.00000 38 -22.9144 2.00000 39 -22.8914 2.00000 40 -22.8487 2.00000 41 -22.7608 2.00000 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13.14638 2.88595 -0.022860 -0.016790 -0.016064 5.91142 0.04102 7.43118 -0.004758 -0.010324 -0.000294 4.37453 -0.13353 7.33786 0.005462 0.007950 0.011524 ----------------------------------------------------------------------------------- total drift: 0.079268 -0.092201 -0.047153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6639966921 eV energy without entropy= -680.6639966921 energy(sigma->0) = -680.66399669 d Force = 0.7673811E-03[-0.968E-04, 0.163E-02] d Energy = 0.8527986E-03-0.854E-04 d Force =-0.9653059E+01[-0.965E+01,-0.966E+01] d Ewald =-0.9653061E+01 0.187E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1410091E-03 (-0.9339698E-01) number of electron 559.9999989 magnetization augmentation part 34.7850002 magnetization free energy = -0.671129743460E+03 energy without entropy= -0.671129743460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1854494E-02 (-0.2250160E-02) number of electron 559.9999989 magnetization augmentation part 34.7840227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 0.9421 free energy = -0.671131597955E+03 energy without entropy= -0.671131597955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8799389E-04 (-0.7190183E-04) number of electron 559.9999989 magnetization augmentation part 34.7840227 magnetization free energy = -0.671131509961E+03 energy without entropy= -0.671131509961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0892 2 -39.1692 3 -38.4991 4 -38.8234 5 -38.4960 6 -38.6650 7 -38.8249 8 -38.6505 9 -42.9207 10 -42.7257 11 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-41.4344 95 -41.9199 96 -41.8650 97 -42.0711 98 -43.0756 99 -42.0277 100 -41.8756 101 -41.8473 102 -41.6774 103 -42.3303 104 -42.5924 105 -41.8155 106 -42.4280 107 -42.7116 108 -43.0824 109 -41.4312 110 -42.0043 111 -41.8580 112 -42.3042 113 -42.1156 114 -42.3301 115 -41.9163 116 -41.8822 117 -42.3295 118 -42.4768 119 -42.6056 120 -43.3537 121 -41.2903 122 -42.6131 123 -41.5608 124 -40.7946 125 -41.9332 126 -42.1926 127 -41.7378 128 -41.6330 129 -42.4089 130 -42.2172 E-fermi : -3.4938 XC(G=0): -4.1746 alpha+bet : -3.3226 Fermi energy: -3.4937853024 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8919 2.00000 2 -31.8221 2.00000 3 -31.5572 2.00000 4 -31.5480 2.00000 5 -31.3844 2.00000 6 -31.3780 2.00000 7 -31.2503 2.00000 8 -31.2331 2.00000 9 -27.3999 2.00000 10 -26.9631 2.00000 11 -26.7518 2.00000 12 -26.6963 2.00000 13 -26.6704 2.00000 14 -26.6454 2.00000 15 -26.3410 2.00000 16 -26.2563 2.00000 17 -24.4353 2.00000 18 -24.1519 2.00000 19 -24.0996 2.00000 20 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3.8631 0.00000 321 3.8972 0.00000 322 3.9402 0.00000 323 3.9764 0.00000 324 4.0228 0.00000 325 4.0537 0.00000 326 4.0658 0.00000 327 4.0887 0.00000 328 4.1315 0.00000 329 4.1439 0.00000 330 4.2075 0.00000 331 4.2354 0.00000 332 4.2475 0.00000 333 4.2812 0.00000 334 4.3154 0.00000 335 4.3243 0.00000 336 4.3532 0.00000 337 4.3779 0.00000 338 4.3958 0.00000 339 4.4077 0.00000 340 4.4344 0.00000 341 4.4557 0.00000 342 4.4947 0.00000 343 4.5106 0.00000 344 4.5195 0.00000 345 4.5418 0.00000 346 4.5733 0.00000 347 4.5940 0.00000 348 4.6092 0.00000 349 4.6579 0.00000 350 4.6611 0.00000 351 4.7066 0.00000 352 4.7292 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8919 2.00000 2 -31.8221 2.00000 3 -31.5572 2.00000 4 -31.5480 2.00000 5 -31.3844 2.00000 6 -31.3780 2.00000 7 -31.2503 2.00000 8 -31.2331 2.00000 9 -27.3998 2.00000 10 -26.9630 2.00000 11 -26.7519 2.00000 12 -26.6962 2.00000 13 -26.6703 2.00000 14 -26.6454 2.00000 15 -26.3410 2.00000 16 -26.2564 2.00000 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7.00797 0.60283 -0.005688 0.002796 -0.001963 5.43381 9.54146 0.02805 -0.005471 0.005120 0.022977 0.60073 1.29489 0.17454 0.014643 -0.007840 -0.003754 0.04436 14.36284 0.19918 -0.008605 -0.012600 -0.006491 2.19710 1.31978 0.28956 0.000870 -0.001162 -0.001774 1.24956 15.42794 0.15803 0.016744 0.009800 0.000662 7.40449 1.88958 4.38278 -0.013211 0.007560 0.005028 7.52487 14.30199 3.86758 0.007331 -0.025112 -0.001472 7.04258 2.89955 3.22853 -0.012342 0.004027 0.004851 7.04698 13.14564 2.88721 -0.010827 -0.009294 -0.003164 5.91055 0.04046 7.43124 0.006033 -0.011344 -0.007697 4.37370 -0.13193 7.33854 0.003331 0.006453 0.010630 ----------------------------------------------------------------------------------- total drift: 0.137403 -0.126178 0.013730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6664799725 eV energy without entropy= -680.6664799725 energy(sigma->0) = -680.66647997 d Force = 0.2319738E-02[ 0.129E-02, 0.335E-02] d Energy = 0.2483280E-02-0.164E-03 d Force =-0.1471228E+02[-0.147E+02,-0.147E+02] d Ewald =-0.1471228E+02 0.392E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002483 1 .order -0.002320 -0.003349 -0.001290 (g-gl).g = 0.120E-01 g.g = 0.109E-01 gl.gl = 0.115E-01 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho =-0.324E-03 gamma = 1.04035 trial = 0.31822 opt step = 0.51758 (harmonic = 0.51758) maximal distance =0.00642917 next E = -680.666721 (d E = -0.00272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7092497E-03 (-0.3623074E-01) number of electron 559.9999993 magnetization augmentation part 34.7864337 magnetization free energy = -0.671130888705E+03 energy without entropy= -0.671130888705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6473539E-03 (-0.8392758E-03) number of electron 559.9999993 magnetization augmentation part 34.7857638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.671131536059E+03 energy without entropy= -0.671131536059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2825078E-04 (-0.3245876E-04) number of electron 559.9999993 magnetization augmentation part 34.7857638 magnetization free energy = -0.671131507808E+03 energy without entropy= -0.671131507808E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0895 2 -39.1707 3 -38.4968 4 -38.8247 5 -38.4954 6 -38.6652 7 -38.8242 8 -38.6487 9 -42.9178 10 -42.7271 11 -43.1744 12 -43.4078 13 -43.7138 14 -43.5437 15 -43.4408 16 -43.3712 17 -98.3513 18 -98.3113 19 -98.2897 20 -98.5943 21 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0.00000 327 4.0909 0.00000 328 4.1326 0.00000 329 4.1442 0.00000 330 4.2089 0.00000 331 4.2375 0.00000 332 4.2506 0.00000 333 4.2833 0.00000 334 4.3164 0.00000 335 4.3264 0.00000 336 4.3557 0.00000 337 4.3791 0.00000 338 4.3989 0.00000 339 4.4086 0.00000 340 4.4371 0.00000 341 4.4574 0.00000 342 4.4967 0.00000 343 4.5126 0.00000 344 4.5218 0.00000 345 4.5441 0.00000 346 4.5747 0.00000 347 4.5957 0.00000 348 4.6099 0.00000 349 4.6589 0.00000 350 4.6623 0.00000 351 4.7083 0.00000 352 4.7307 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8933 2.00000 2 -31.8223 2.00000 3 -31.5567 2.00000 4 -31.5492 2.00000 5 -31.3827 2.00000 6 -31.3782 2.00000 7 -31.2480 2.00000 8 -31.2325 2.00000 9 -27.4023 2.00000 10 -26.9627 2.00000 11 -26.7550 2.00000 12 -26.6969 2.00000 13 -26.6718 2.00000 14 -26.6436 2.00000 15 -26.3462 2.00000 16 -26.2570 2.00000 17 -24.4369 2.00000 18 -24.1506 2.00000 19 -24.1022 2.00000 20 -24.0744 2.00000 21 -23.8645 2.00000 22 -23.7100 2.00000 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1.35275 5.34870 1.83980 -0.023338 -0.010238 0.018694 0.54694 11.76051 1.26319 0.063876 0.107924 -0.019560 9.30130 7.03462 1.69671 0.015195 -0.022028 -0.002658 1.35628 9.52747 1.81141 0.060414 -0.060211 0.052276 4.15562 2.01420 0.81935 0.018183 0.007331 -0.019152 3.63778 14.24408 1.71338 0.008239 -0.024267 0.006563 6.28314 2.96372 1.69561 0.061490 -0.006261 0.026103 5.73417 12.89115 1.76174 0.005215 0.021277 -0.018073 9.27589 5.54202 3.63138 0.009113 0.002088 -0.013647 0.06634 10.76183 3.42820 0.023319 -0.019623 0.061632 4.25796 2.92520 3.07484 -0.016753 0.028651 0.048513 4.39875 13.20346 3.77973 -0.031999 -0.015632 -0.018905 8.30412 1.46228 0.23805 0.021677 -0.000457 0.014531 4.81670 -1.51442 9.95800 0.013973 -0.024409 0.014939 0.80077 2.89903 4.27395 -0.009719 0.035602 0.005935 1.05433 13.40607 4.05589 0.027302 0.028654 0.031800 6.86714 6.67138 0.34749 -0.041878 -0.027830 -0.001053 5.16129 8.76445 0.55083 -0.025926 -0.000642 0.014445 1.43678 0.86189 -0.12506 -0.001032 -0.001362 -0.009426 1.01149 14.42306 0.25930 -0.001554 -0.009660 -0.002038 7.48170 2.84403 4.12227 0.018808 -0.012246 -0.016502 7.71712 13.37522 3.59565 0.003732 0.023755 0.007998 5.08676 0.18736 7.94713 -0.010683 0.010888 0.010914 -0.28607 7.52135 8.34091 0.023032 -0.011899 0.027575 0.54271 6.27643 8.92741 -0.005847 0.000768 -0.005117 3.74139 7.89971 0.05309 0.011108 0.014781 -0.013457 3.19824 6.43367 -0.23660 -0.000929 -0.027787 0.020729 6.65556 10.64888 4.65505 -0.002395 0.009363 -0.007387 6.74053 5.53192 5.28935 -0.009452 -0.009477 0.001916 7.52798 10.34112 5.95396 -0.001276 -0.001019 0.002310 7.27482 5.43951 6.87735 0.011066 0.004038 0.008186 2.45251 15.03034 8.34016 0.001503 0.000805 0.048589 2.56903 0.76300 9.65463 0.019822 0.009237 -0.006512 1.30991 14.97673 9.36725 0.000646 -0.000901 0.005655 3.75136 1.83197 9.84404 0.004356 0.009304 -0.002500 7.74080 11.37264 9.56363 -0.024629 0.003892 0.008379 7.93444 5.05305 8.74524 -0.030114 0.024612 -0.011249 6.40411 10.49771 9.69451 0.007788 0.001898 -0.004974 6.37278 5.28749 8.81463 0.000660 -0.008087 0.006810 0.23272 10.15986 6.18286 0.013959 0.011327 0.008353 0.83268 6.10451 5.92027 0.008924 0.018165 -0.014195 0.25775 11.43472 7.06507 0.010486 -0.014424 -0.009272 1.21271 4.97661 6.94619 0.000774 -0.000193 -0.012380 3.68217 8.22726 3.16758 0.018489 -0.034418 0.004935 3.98544 6.81902 2.62021 0.000908 0.022786 0.021872 7.64034 1.91472 0.80445 0.004425 -0.013169 -0.012324 7.78504 1.08302 -0.48913 -0.001745 0.016641 -0.026172 5.04286 -0.81490 9.25828 -0.016868 0.003823 0.011035 3.82408 -1.50031 9.96574 0.007706 0.013084 -0.001276 1.42650 2.58481 4.98337 -0.009266 0.001252 0.000078 1.72309 13.65420 4.75800 -0.025583 -0.016953 -0.049429 0.62258 2.08435 3.73117 -0.010644 -0.018958 -0.023474 0.76482 14.32897 3.73076 -0.002412 -0.005879 -0.006422 6.25384 7.45777 0.40164 0.024808 0.007389 -0.009322 5.19084 9.07777 1.50274 0.007495 0.005875 -0.007375 7.76019 7.00909 0.60287 0.006862 0.006851 0.003729 5.42991 9.54166 0.02784 0.001793 0.021606 0.014132 0.60093 1.29432 0.17416 0.015884 -0.010014 -0.004290 0.04442 14.36253 0.19760 -0.009960 -0.013209 -0.006303 2.19762 1.31974 0.28888 -0.013181 -0.011059 -0.009808 1.25001 15.42755 0.15786 0.013786 0.009885 -0.000080 7.40346 1.88980 4.38282 -0.012934 0.002266 0.008702 7.52470 14.30176 3.86774 0.002486 -0.003455 0.005410 7.04288 2.89970 3.22852 -0.012780 0.004238 0.007786 7.04648 13.14517 2.88801 -0.002176 -0.004914 0.006918 5.91001 0.04010 7.43127 0.013379 -0.012512 -0.012585 4.37318 -0.13092 7.33896 0.001709 0.004470 0.010177 ----------------------------------------------------------------------------------- total drift: 0.167991 -0.064944 0.014480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6669694408 eV energy without entropy= -680.6669694408 energy(sigma->0) = -680.66696944 d Force = 0.4189047E-03[ 0.295E-04, 0.808E-03] d Energy = 0.4894684E-03-0.706E-04 d Force =-0.9205490E+01[-0.920E+01,-0.921E+01] d Ewald =-0.9205491E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1539089E-03 (-0.4740474E-01) number of electron 560.0000000 magnetization augmentation part 34.7861551 magnetization free energy = -0.671131689968E+03 energy without entropy= -0.671131689968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1014491E-02 (-0.1195522E-02) number of electron 560.0000000 magnetization augmentation part 34.7866313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0639 1.0639 free energy = -0.671132704459E+03 energy without entropy= -0.671132704459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6587421E-04 (-0.3740590E-04) number of electron 560.0000000 magnetization augmentation part 34.7866313 magnetization free energy = -0.671132638585E+03 energy without entropy= -0.671132638585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0903 2 -39.1701 3 -38.4957 4 -38.8246 5 -38.4942 6 -38.6646 7 -38.8219 8 -38.6467 9 -42.9144 10 -42.7265 11 -43.1742 12 -43.4133 13 -43.7144 14 -43.5411 15 -43.4386 16 -43.3707 17 -98.3489 18 -98.3122 19 -98.2873 20 -98.5954 21 -98.9824 22 -98.3222 23 -98.0338 24 -97.8481 25 -97.5414 26 -96.9960 27 -96.8474 28 -97.3983 29 -96.8206 30 -96.5656 31 -97.6626 32 -97.2251 33 -78.1249 34 -77.9628 35 -77.8659 36 -78.0689 37 -78.2337 38 -77.7168 39 -77.6653 40 -77.9433 41 -77.6373 42 -78.3662 43 -78.0807 44 -78.5476 45 -78.0280 46 -78.0394 47 -77.6857 48 -78.0101 49 -79.5500 50 -79.6682 51 -78.9664 52 -78.5288 53 -78.7194 54 -79.1645 55 -78.7661 56 -78.2862 57 -78.7016 58 -78.9807 59 -79.5302 60 -77.7441 61 -77.5511 62 -78.6556 63 -77.4887 64 -78.4437 65 -78.0397 66 -78.7001 67 -78.0957 68 -77.4649 69 -77.5394 70 -77.9740 71 -77.4350 72 -78.5755 73 -78.0108 74 -77.5606 75 -77.4051 76 -77.8325 77 -78.9210 78 -78.6650 79 -79.0618 80 -79.1352 81 -79.5756 82 -77.9093 83 -78.5111 84 -78.5096 85 -78.6323 86 -78.7862 87 -42.4984 88 -43.2431 89 -42.7183 90 -43.4502 91 -42.3936 92 -42.3656 93 -42.3030 94 -41.4275 95 -41.9333 96 -41.8857 97 -42.0664 98 -43.0645 99 -42.0377 100 -41.8823 101 -41.8475 102 -41.6890 103 -42.3283 104 -42.5839 105 -41.8072 106 -42.4356 107 -42.7082 108 -43.0814 109 -41.4361 110 -42.0029 111 -41.8484 112 -42.3041 113 -42.1205 114 -42.3504 115 -41.9115 116 -41.8797 117 -42.3415 118 -42.4863 119 -42.5981 120 -43.3580 121 -41.2949 122 -42.6085 123 -41.5555 124 -40.7877 125 -41.9389 126 -42.2087 127 -41.7441 128 -41.6206 129 -42.4046 130 -42.2236 E-fermi : -3.4923 XC(G=0): -4.1684 alpha+bet : -3.3226 Fermi energy: -3.4922722441 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8927 2.00000 2 -31.8230 2.00000 3 -31.5547 2.00000 4 -31.5489 2.00000 5 -31.3808 2.00000 6 -31.3777 2.00000 7 -31.2468 2.00000 8 -31.2313 2.00000 9 -27.4043 2.00000 10 -26.9615 2.00000 11 -26.7588 2.00000 12 -26.6968 2.00000 13 -26.6595 2.00000 14 -26.6400 2.00000 15 -26.3435 2.00000 16 -26.2608 2.00000 17 -24.4324 2.00000 18 -24.1527 2.00000 19 -24.1081 2.00000 20 -24.0720 2.00000 21 -23.8667 2.00000 22 -23.7074 2.00000 23 -23.6905 2.00000 24 -23.6702 2.00000 25 -23.6465 2.00000 26 -23.5867 2.00000 27 -23.4311 2.00000 28 -23.3980 2.00000 29 -23.3642 2.00000 30 -23.3519 2.00000 31 -23.3231 2.00000 32 -23.2923 2.00000 33 -23.1890 2.00000 34 -23.1788 2.00000 35 -23.1566 2.00000 36 -23.1218 2.00000 37 -23.1154 2.00000 38 -22.9240 2.00000 39 -22.8872 2.00000 40 -22.8424 2.00000 41 -22.7768 2.00000 42 -22.7398 2.00000 43 -22.6219 2.00000 44 -22.5964 2.00000 45 -22.5885 2.00000 46 -22.5580 2.00000 47 -22.5435 2.00000 48 -22.4814 2.00000 49 -22.4699 2.00000 50 -22.4588 2.00000 51 -22.4470 2.00000 52 -22.4312 2.00000 53 -22.4271 2.00000 54 -22.4104 2.00000 55 -22.3120 2.00000 56 -22.2949 2.00000 57 -22.2929 2.00000 58 -22.2908 2.00000 59 -22.2014 2.00000 60 -22.0516 2.00000 61 -21.8925 2.00000 62 -21.7771 2.00000 63 -17.3606 2.00000 64 -17.1738 2.00000 65 -17.0898 2.00000 66 -16.9013 2.00000 67 -16.6716 2.00000 68 -16.4653 2.00000 69 -16.4135 2.00000 70 -16.2250 2.00000 71 -15.4561 2.00000 72 -15.3871 2.00000 73 -15.3623 2.00000 74 -15.3416 2.00000 75 -15.3242 2.00000 76 -15.2606 2.00000 77 -15.1348 2.00000 78 -15.0951 2.00000 79 -15.0696 2.00000 80 -15.0478 2.00000 81 -15.0467 2.00000 82 -15.0370 2.00000 83 -14.9617 2.00000 84 -14.9273 2.00000 85 -14.8921 2.00000 86 -14.8718 2.00000 87 -14.8534 2.00000 88 -14.8473 2.00000 89 -14.8361 2.00000 90 -14.7862 2.00000 91 -14.7662 2.00000 92 -14.7593 2.00000 93 -14.7172 2.00000 94 -14.6937 2.00000 95 -13.0636 2.00000 96 -12.9095 2.00000 97 -12.6394 2.00000 98 -12.6329 2.00000 99 -12.4972 2.00000 100 -12.3525 2.00000 101 -12.2050 2.00000 102 -12.1644 2.00000 103 -12.0032 2.00000 104 -11.8345 2.00000 105 -11.8245 2.00000 106 -11.7850 2.00000 107 -11.6881 2.00000 108 -11.6825 2.00000 109 -11.5709 2.00000 110 -11.5652 2.00000 111 -11.4590 2.00000 112 -11.3630 2.00000 113 -11.2545 2.00000 114 -11.2314 2.00000 115 -11.1520 2.00000 116 -11.0628 2.00000 117 -11.0206 2.00000 118 -11.0075 2.00000 119 -10.9727 2.00000 120 -10.9462 2.00000 121 -10.9138 2.00000 122 -10.7973 2.00000 123 -10.7877 2.00000 124 -10.5943 2.00000 125 -10.5350 2.00000 126 -10.4791 2.00000 127 -10.3573 2.00000 128 -10.3274 2.00000 129 -10.2808 2.00000 130 -10.2397 2.00000 131 -10.1636 2.00000 132 -10.0567 2.00000 133 -10.0261 2.00000 134 -9.9622 2.00000 135 -9.9423 2.00000 136 -9.8175 2.00000 137 -9.7819 2.00000 138 -9.6621 2.00000 139 -9.6548 2.00000 140 -9.5868 2.00000 141 -9.4788 2.00000 142 -9.4555 2.00000 143 -9.3681 2.00000 144 -9.3414 2.00000 145 -9.3385 2.00000 146 -9.3091 2.00000 147 -9.2650 2.00000 148 -9.2419 2.00000 149 -9.1607 2.00000 150 -9.0977 2.00000 151 -9.0905 2.00000 152 -9.0548 2.00000 153 -9.0381 2.00000 154 -8.9104 2.00000 155 -8.8786 2.00000 156 -8.8316 2.00000 157 -8.7486 2.00000 158 -8.5724 2.00000 159 -8.5458 2.00000 160 -8.4611 2.00000 161 -8.2761 2.00000 162 -8.2103 2.00000 163 -8.1734 2.00000 164 -8.0928 2.00000 165 -8.0724 2.00000 166 -7.8528 2.00000 167 -7.7227 2.00000 168 -7.6475 2.00000 169 -7.5298 2.00000 170 -7.4897 2.00000 171 -7.3843 2.00000 172 -7.2271 2.00000 173 -7.1795 2.00000 174 -7.1595 2.00000 175 -7.0895 2.00000 176 -7.0488 2.00000 177 -7.0248 2.00000 178 -6.9998 2.00000 179 -6.9823 2.00000 180 -6.9247 2.00000 181 -6.8922 2.00000 182 -6.8673 2.00000 183 -6.8488 2.00000 184 -6.8055 2.00000 185 -6.7480 2.00000 186 -6.7328 2.00000 187 -6.6930 2.00000 188 -6.6889 2.00000 189 -6.6318 2.00000 190 -6.6090 2.00000 191 -6.5898 2.00000 192 -6.5570 2.00000 193 -6.5098 2.00000 194 -6.4978 2.00000 195 -6.4840 2.00000 196 -6.4639 2.00000 197 -6.4357 2.00000 198 -6.3866 2.00000 199 -6.3592 2.00000 200 -6.3506 2.00000 201 -6.3446 2.00000 202 -6.3052 2.00000 203 -6.2933 2.00000 204 -6.2350 2.00000 205 -6.2193 2.00000 206 -6.2022 2.00000 207 -6.1844 2.00000 208 -6.1536 2.00000 209 -6.1450 2.00000 210 -6.0913 2.00000 211 -6.0551 2.00000 212 -6.0206 2.00000 213 -6.0004 2.00000 214 -5.9886 2.00000 215 -5.9595 2.00000 216 -5.9533 2.00000 217 -5.9103 2.00000 218 -5.9021 2.00000 219 -5.7954 2.00000 220 -5.7087 2.00000 221 -5.7057 2.00000 222 -5.6927 2.00000 223 -5.6754 2.00000 224 -5.6637 2.00000 225 -5.6523 2.00000 226 -5.6079 2.00000 227 -5.6005 2.00000 228 -5.5732 2.00000 229 -5.5558 2.00000 230 -5.4927 2.00000 231 -5.4683 2.00000 232 -5.4606 2.00000 233 -5.4063 2.00000 234 -5.3233 2.00000 235 -5.2787 2.00000 236 -5.2505 2.00000 237 -5.1897 2.00000 238 -5.1615 2.00000 239 -5.1370 2.00000 240 -5.1275 2.00000 241 -5.0940 2.00000 242 -5.0532 2.00000 243 -4.9642 2.00000 244 -4.9389 2.00000 245 -4.8946 2.00000 246 -4.8851 2.00000 247 -4.8529 2.00000 248 -4.7680 2.00000 249 -4.7624 2.00000 250 -4.7432 2.00000 251 -4.6811 2.00000 252 -4.6694 2.00000 253 -4.6379 2.00000 254 -4.5940 2.00000 255 -4.5766 2.00000 256 -4.5588 2.00000 257 -4.5474 2.00000 258 -4.5427 2.00000 259 -4.5328 2.00000 260 -4.4803 2.00000 261 -4.4780 2.00000 262 -4.4529 2.00000 263 -4.4286 2.00000 264 -4.4034 2.00000 265 -4.3736 2.00000 266 -4.3571 2.00000 267 -4.3376 2.00000 268 -4.3358 2.00000 269 -4.2918 2.00000 270 -4.2594 2.00000 271 -4.2003 2.00000 272 -4.1704 2.00000 273 -4.1449 2.00000 274 -4.1158 2.00000 275 -4.0978 2.00000 276 -4.0708 2.00000 277 -4.0547 2.00000 278 -3.9229 2.00000 279 -3.9158 2.00000 280 -3.8152 2.00000 281 0.7047 0.00000 282 1.0700 0.00000 283 1.5487 0.00000 284 1.6299 0.00000 285 1.7595 0.00000 286 1.8715 0.00000 287 2.0388 0.00000 288 2.4160 0.00000 289 2.4282 0.00000 290 2.6515 0.00000 291 2.7251 0.00000 292 2.8282 0.00000 293 2.8800 0.00000 294 2.9038 0.00000 295 2.9437 0.00000 296 3.0059 0.00000 297 3.0525 0.00000 298 3.1231 0.00000 299 3.1692 0.00000 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22826 8.30467 3.84814 0.003918 0.000499 -0.010146 5.32659 7.89050 6.44520 -0.004370 -0.004391 0.005055 5.65421 13.13160 5.96841 -0.010865 -0.008598 -0.004303 5.73240 2.86042 6.57725 -0.000757 0.000302 0.015076 0.09100 0.03106 6.19837 -0.002889 0.004092 -0.006428 3.79998 0.18807 3.58487 -0.008922 0.005085 0.005204 2.86288 4.87309 4.22839 0.012175 -0.002362 -0.004084 2.75691 10.97039 4.52828 -0.013422 -0.005450 -0.003550 8.98640 12.21849 4.73881 -0.010342 -0.002096 -0.002517 8.87796 4.02086 5.09768 -0.006907 -0.015209 0.020693 1.90972 13.16190 1.46967 -0.020964 -0.012429 0.008626 1.71932 2.87982 8.56300 -0.000727 -0.015344 0.007182 1.66959 7.61500 1.48870 -0.021926 -0.002568 -0.006524 2.20110 8.10370 8.07378 0.003569 0.013315 0.011247 6.54782 4.96687 1.40246 -0.018900 0.016934 -0.026065 5.74778 12.85411 9.48999 -0.006682 -0.009427 -0.012870 8.50553 13.41669 7.89351 -0.006290 -0.009534 -0.019370 8.72700 2.60419 8.16801 -0.046617 0.014256 -0.010737 4.17653 10.48729 8.18301 -0.036744 -0.010711 -0.001960 3.73852 5.34795 8.12071 0.009709 -0.002961 0.001751 -0.07258 5.59383 2.16725 -0.015578 -0.020335 0.000955 0.19536 10.48676 1.95113 -0.003977 0.042170 -0.013253 4.72457 3.04236 1.67619 0.007648 0.008075 -0.003465 4.38223 13.04925 2.30590 0.006584 0.015629 0.019716 2.02972 7.97646 5.70441 -0.007623 -0.006820 0.012146 8.27381 8.66192 6.92800 -0.001981 -0.009521 0.002223 2.87041 14.53355 6.34445 -0.010123 -0.003012 -0.005894 2.68509 2.11443 6.45388 0.012228 -0.005899 -0.017727 6.64530 0.03226 5.11482 -0.004293 0.015550 0.006397 0.62926 0.09390 3.11468 -0.009199 -0.002324 0.006855 5.90023 6.07321 3.48425 -0.001531 -0.006080 -0.007982 5.30735 9.49782 3.55893 0.006046 0.003366 0.008319 4.21745 11.85653 8.80371 0.026290 0.028638 -0.006530 4.68009 4.63984 8.99373 -0.004411 0.012510 -0.007827 8.91793 12.06610 8.36569 0.003417 -0.002898 0.014199 9.39442 3.88070 8.66146 0.022189 0.012674 0.012021 7.04074 13.62617 8.24858 0.001904 0.008330 0.004570 7.41420 2.38615 8.74776 0.005662 0.004418 0.001383 9.29374 14.49652 8.48064 0.001914 0.005513 0.003221 0.13855 1.54523 8.50916 0.029798 0.023518 -0.002649 5.21904 9.62057 8.77898 0.010217 -0.009049 -0.001400 3.61451 6.79953 8.50205 0.020689 -0.007223 -0.014002 2.81601 9.90438 8.46960 0.008746 -0.007234 -0.007238 2.34617 4.75577 8.31055 -0.009911 0.008946 -0.010874 8.58803 13.47045 6.39197 0.002694 0.017763 -0.004452 8.63350 2.67294 6.66539 0.002980 0.002529 -0.004182 4.37169 10.61004 6.72055 -0.000802 -0.018415 -0.002439 4.13845 5.26667 6.69760 0.003077 0.015141 0.024395 0.55354 7.24540 8.80902 -0.000108 0.030218 -0.024465 2.91186 7.35682 -0.09914 -0.015800 -0.017436 0.002402 7.34521 11.03009 5.25939 -0.001595 0.006391 0.002018 7.39999 5.15128 5.90933 0.000617 0.004476 0.016241 2.25868 15.24421 9.29588 -0.035941 -0.006288 -0.008835 2.78346 1.74494 9.81205 0.022185 0.001362 -0.014781 6.88126 11.30042 10.06193 -0.013366 -0.006951 0.007063 7.21248 5.65328 8.43798 0.017507 0.009034 0.013817 0.50937 11.10626 6.15436 -0.020247 0.009677 -0.013833 0.72645 5.14313 6.10071 -0.002731 0.007751 0.012704 3.22948 7.43773 2.76095 -0.001258 0.002738 -0.006135 4.53300 4.45595 1.13991 0.001046 0.009761 -0.002976 3.46032 11.89566 1.93648 0.002295 0.035493 0.005936 8.58249 4.70154 1.46283 0.008211 -0.005540 -0.015084 8.57036 9.91146 1.42652 -0.028555 -0.048757 0.008218 1.35258 5.34739 1.84103 0.007564 -0.007870 0.012878 0.54795 11.76098 1.26325 0.038676 0.031406 0.004654 9.30157 7.03356 1.69647 0.021804 0.003573 -0.007423 1.35800 9.52646 1.81392 0.024856 -0.032122 0.049241 4.15573 2.01479 0.81884 0.005931 -0.010385 -0.034346 3.63811 14.24499 1.71476 0.005243 -0.032800 0.001615 6.28367 2.96339 1.69537 0.044648 -0.003872 0.021392 5.73427 12.89231 1.76281 0.018558 0.008126 -0.035775 9.27594 5.54144 3.63109 0.005854 0.017044 0.010802 0.06584 10.76236 3.42932 0.020490 -0.032751 0.024330 4.25762 2.92576 3.07464 -0.006559 0.028347 0.018710 4.39826 13.20243 3.77960 -0.032768 -0.018711 0.013825 8.30506 1.46167 0.23800 0.011752 -0.013848 -0.005616 4.81656 -1.51509 9.95861 0.031543 0.001301 -0.007151 0.80016 2.89984 4.27378 -0.011513 0.006176 -0.013197 1.05489 13.40634 4.05584 -0.028386 0.016414 -0.021223 6.86727 6.67148 0.34820 -0.004552 -0.023094 0.004649 5.16005 8.76446 0.55132 -0.022829 -0.005941 -0.020517 1.43694 0.86104 -0.12541 0.017090 0.001309 -0.003029 1.01140 14.42259 0.25897 -0.003728 -0.003431 0.008154 7.48127 2.84403 4.12249 0.024790 -0.004530 -0.016848 7.71686 13.37577 3.59670 -0.000798 -0.025780 -0.025012 5.08648 0.18755 7.94764 0.007235 0.008132 0.002978 -0.28545 7.52050 8.34083 0.012433 -0.004212 0.022577 0.54243 6.27613 8.92654 -0.003010 -0.022921 0.000554 3.74061 7.90078 0.05270 -0.011877 -0.001262 -0.012680 3.19896 6.43275 -0.23416 -0.013291 0.007785 0.026199 6.65609 10.64906 4.65439 -0.001941 0.009614 -0.004750 6.73980 5.53151 5.28959 -0.018022 -0.004120 -0.004939 7.52751 10.34049 5.95392 -0.000217 0.001276 0.000791 7.27406 5.43968 6.87794 0.012368 0.002881 -0.001896 2.45262 15.02798 8.34034 0.008803 -0.011674 -0.012386 2.57024 0.76374 9.65251 0.014555 -0.022437 -0.009341 1.30991 14.97794 9.36750 0.016471 0.000310 -0.001976 3.75295 1.83152 9.84295 -0.035755 0.006812 -0.004401 7.74061 11.37260 9.56417 -0.006554 0.008930 -0.001310 7.93435 5.05404 8.74499 -0.014967 0.011384 -0.003738 6.40421 10.49798 9.69433 0.009381 0.007684 -0.001249 6.37307 5.28739 8.81494 -0.008633 -0.011007 0.010281 0.23321 10.16017 6.18302 0.011064 0.000491 0.006805 0.83349 6.10514 5.91960 0.006337 -0.016085 -0.007066 0.25793 11.43431 7.06566 0.008988 -0.009753 -0.007971 1.21277 4.97625 6.94536 0.005958 -0.000443 -0.003385 3.68279 8.22600 3.16794 0.007747 -0.031071 0.005084 3.98600 6.81950 2.62079 0.007451 0.003584 0.015762 7.64106 1.91395 0.80419 0.004488 -0.011200 -0.009446 7.78603 1.08569 -0.49157 0.012402 0.025200 -0.008948 5.04260 -0.81483 9.25878 -0.016311 -0.009322 0.021910 3.82408 -1.49997 9.96593 0.001482 0.008446 0.001325 1.42667 2.58493 4.98221 -0.011356 0.003267 0.001141 1.72268 13.65385 4.75646 0.018717 0.001298 -0.002768 0.62171 2.08470 3.73035 -0.006497 0.004827 -0.007150 0.76450 14.32892 3.73032 0.000219 -0.007703 -0.001982 6.25460 7.45766 0.40165 0.009768 0.018932 -0.008754 5.18977 9.07777 1.50251 0.007946 0.012586 0.016805 7.76080 7.01029 0.60298 -0.016249 -0.009704 -0.001676 5.42619 9.54224 0.02789 0.003253 0.020996 0.014183 0.60141 1.29360 0.17373 0.006315 -0.006407 -0.001376 0.04430 14.36200 0.19598 -0.002729 -0.011717 -0.004928 2.19788 1.31951 0.28806 -0.018455 -0.015821 -0.013700 1.25069 15.42735 0.15770 0.006610 0.000532 -0.000265 7.40226 1.89005 4.38300 -0.012324 -0.004485 0.011853 7.52457 14.30149 3.86798 -0.005821 0.035414 0.016204 7.04294 2.89992 3.22864 -0.014452 0.004949 0.004708 7.04595 13.14464 2.88889 0.009698 0.003420 0.019580 5.90971 0.03955 7.43109 -0.001539 -0.008799 -0.002570 4.37272 -0.12988 7.33955 -0.004316 0.001537 0.006745 ----------------------------------------------------------------------------------- total drift: 0.152433 -0.069031 0.003150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6688196927 eV energy without entropy= -680.6688196927 energy(sigma->0) = -680.66881969 d Force = 0.1715994E-02[ 0.850E-03, 0.258E-02] d Energy = 0.1850252E-02-0.134E-03 d Force =-0.9475198E+01[-0.947E+01,-0.948E+01] d Ewald =-0.9475198E+01 0.864E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001850 1 .order -0.001716 -0.002582 -0.000850 (g-gl).g = 0.580E-02 g.g = 0.713E-02 gl.gl = 0.109E-01 g(Force) = 0.713E-02 g(Stress)= 0.000E+00 ortho = 0.148E-03 gamma = 0.53399 trial = 0.35809 opt step = 0.53379 (harmonic = 0.53379) maximal distance =0.00396915 next E = -680.668894 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3591412E-03 (-0.1121006E-01) number of electron 560.0000003 magnetization augmentation part 34.7861447 magnetization free energy = -0.671132345318E+03 energy without entropy= -0.671132345318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2115841E-03 (-0.2660450E-03) number of electron 560.0000003 magnetization augmentation part 34.7864275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 free energy = -0.671132556902E+03 energy without entropy= -0.671132556902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1416443E-04 (-0.9000049E-05) number of electron 560.0000003 magnetization augmentation part 34.7864275 magnetization free energy = -0.671132542737E+03 energy without entropy= -0.671132542737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0919 2 -39.1683 3 -38.4953 4 -38.8235 5 -38.4925 6 -38.6635 7 -38.8190 8 -38.6449 9 -42.9118 10 -42.7251 11 -43.1724 12 -43.4181 13 -43.7148 14 -43.5383 15 -43.4351 16 -43.3710 17 -98.3467 18 -98.3125 19 -98.2862 20 -98.5957 21 -98.9800 22 -98.3275 23 -98.0336 24 -97.8469 25 -97.5398 26 -96.9942 27 -96.8433 28 -97.3988 29 -96.8190 30 -96.5651 31 -97.6604 32 -97.2248 33 -78.1284 34 -77.9617 35 -77.8623 36 -78.0701 37 -78.2338 38 -77.7153 39 -77.6641 40 -77.9480 41 -77.6352 42 -78.3647 43 -78.0749 44 -78.5516 45 -78.0254 46 -78.0377 47 -77.6845 48 -78.0081 49 -79.5509 50 -79.6673 51 -78.9652 52 -78.5272 53 -78.7201 54 -79.1690 55 -78.7672 56 -78.2868 57 -78.6991 58 -78.9809 59 -79.5288 60 -77.7436 61 -77.5509 62 -78.6458 63 -77.4994 64 -78.4444 65 -78.0382 66 -78.7040 67 -78.0985 68 -77.4673 69 -77.5374 70 -77.9724 71 -77.4349 72 -78.5739 73 -78.0102 74 -77.5583 75 -77.4049 76 -77.8322 77 -78.9205 78 -78.6630 79 -79.0613 80 -79.1364 81 -79.5772 82 -77.9106 83 -78.5082 84 -78.5074 85 -78.6311 86 -78.7863 87 -42.5004 88 -43.2461 89 -42.7144 90 -43.4449 91 -42.3928 92 -42.3652 93 -42.3013 94 -41.4245 95 -41.9400 96 -41.8948 97 -42.0663 98 -43.0634 99 -42.0410 100 -41.8861 101 -41.8471 102 -41.6903 103 -42.3273 104 -42.5794 105 -41.8039 106 -42.4392 107 -42.7065 108 -43.0810 109 -41.4366 110 -42.0002 111 -41.8463 112 -42.3042 113 -42.1199 114 -42.3577 115 -41.9063 116 -41.8789 117 -42.3462 118 -42.4901 119 -42.5960 120 -43.3598 121 -41.2973 122 -42.6051 123 -41.5564 124 -40.7842 125 -41.9379 126 -42.2125 127 -41.7424 128 -41.6171 129 -42.4019 130 -42.2249 E-fermi : -3.4915 XC(G=0): -4.1665 alpha+bet : -3.3226 Fermi energy: -3.4914753075 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8910 2.00000 2 -31.8245 2.00000 3 -31.5522 2.00000 4 -31.5476 2.00000 5 -31.3789 2.00000 6 -31.3766 2.00000 7 -31.2464 2.00000 8 -31.2297 2.00000 9 -27.4043 2.00000 10 -26.9605 2.00000 11 -26.7607 2.00000 12 -26.6959 2.00000 13 -26.6568 2.00000 14 -26.6381 2.00000 15 -26.3421 2.00000 16 -26.2617 2.00000 17 -24.4312 2.00000 18 -24.1528 2.00000 19 -24.1110 2.00000 20 -24.0714 2.00000 21 -23.8694 2.00000 22 -23.7070 2.00000 23 -23.6914 2.00000 24 -23.6715 2.00000 25 -23.6457 2.00000 26 -23.5888 2.00000 27 -23.4262 2.00000 28 -23.3992 2.00000 29 -23.3630 2.00000 30 -23.3502 2.00000 31 -23.3212 2.00000 32 -23.2932 2.00000 33 -23.1888 2.00000 34 -23.1764 2.00000 35 -23.1538 2.00000 36 -23.1202 2.00000 37 -23.1168 2.00000 38 -22.9303 2.00000 39 -22.8852 2.00000 40 -22.8457 2.00000 41 -22.7775 2.00000 42 -22.7393 2.00000 43 -22.6201 2.00000 44 -22.5967 2.00000 45 -22.5841 2.00000 46 -22.5561 2.00000 47 -22.5444 2.00000 48 -22.4793 2.00000 49 -22.4688 2.00000 50 -22.4551 2.00000 51 -22.4476 2.00000 52 -22.4343 2.00000 53 -22.4242 2.00000 54 -22.4126 2.00000 55 -22.3120 2.00000 56 -22.2996 2.00000 57 -22.2910 2.00000 58 -22.2904 2.00000 59 -22.1996 2.00000 60 -22.0533 2.00000 61 -21.8911 2.00000 62 -21.7765 2.00000 63 -17.3586 2.00000 64 -17.1722 2.00000 65 -17.0903 2.00000 66 -16.9009 2.00000 67 -16.6697 2.00000 68 -16.4614 2.00000 69 -16.4120 2.00000 70 -16.2247 2.00000 71 -15.4545 2.00000 72 -15.3858 2.00000 73 -15.3632 2.00000 74 -15.3414 2.00000 75 -15.3246 2.00000 76 -15.2615 2.00000 77 -15.1322 2.00000 78 -15.0928 2.00000 79 -15.0686 2.00000 80 -15.0468 2.00000 81 -15.0448 2.00000 82 -15.0348 2.00000 83 -14.9599 2.00000 84 -14.9256 2.00000 85 -14.8910 2.00000 86 -14.8708 2.00000 87 -14.8518 2.00000 88 -14.8465 2.00000 89 -14.8353 2.00000 90 -14.7848 2.00000 91 -14.7651 2.00000 92 -14.7587 2.00000 93 -14.7158 2.00000 94 -14.6923 2.00000 95 -13.0615 2.00000 96 -12.9100 2.00000 97 -12.6390 2.00000 98 -12.6352 2.00000 99 -12.4962 2.00000 100 -12.3524 2.00000 101 -12.2023 2.00000 102 -12.1619 2.00000 103 -12.0042 2.00000 104 -11.8359 2.00000 105 -11.8242 2.00000 106 -11.7814 2.00000 107 -11.6917 2.00000 108 -11.6822 2.00000 109 -11.5703 2.00000 110 -11.5640 2.00000 111 -11.4578 2.00000 112 -11.3624 2.00000 113 -11.2546 2.00000 114 -11.2312 2.00000 115 -11.1506 2.00000 116 -11.0611 2.00000 117 -11.0191 2.00000 118 -11.0071 2.00000 119 -10.9716 2.00000 120 -10.9464 2.00000 121 -10.9138 2.00000 122 -10.8004 2.00000 123 -10.7860 2.00000 124 -10.5944 2.00000 125 -10.5355 2.00000 126 -10.4789 2.00000 127 -10.3558 2.00000 128 -10.3271 2.00000 129 -10.2803 2.00000 130 -10.2398 2.00000 131 -10.1623 2.00000 132 -10.0556 2.00000 133 -10.0256 2.00000 134 -9.9626 2.00000 135 -9.9407 2.00000 136 -9.8189 2.00000 137 -9.7808 2.00000 138 -9.6624 2.00000 139 -9.6540 2.00000 140 -9.5879 2.00000 141 -9.4787 2.00000 142 -9.4554 2.00000 143 -9.3676 2.00000 144 -9.3415 2.00000 145 -9.3390 2.00000 146 -9.3087 2.00000 147 -9.2661 2.00000 148 -9.2436 2.00000 149 -9.1603 2.00000 150 -9.0975 2.00000 151 -9.0906 2.00000 152 -9.0562 2.00000 153 -9.0376 2.00000 154 -8.9094 2.00000 155 -8.8799 2.00000 156 -8.8342 2.00000 157 -8.7474 2.00000 158 -8.5702 2.00000 159 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-.847E+02 0.418E+02 -.122E+02 0.924E+02 -.395E+02 0.147E+01 -.760E+01 -.227E+01 -.516E-03 0.204E-03 -.546E-03 0.175E+02 0.159E+02 0.110E+03 -.208E+02 -.154E+02 -.117E+03 0.329E+01 -.485E+00 0.670E+01 -.139E-03 -.629E-03 0.125E-03 0.250E+02 0.280E+01 0.132E+03 -.299E+02 -.458E+01 -.137E+03 0.488E+01 0.181E+01 0.527E+01 0.446E-03 -.142E-02 -.628E-03 -.612E+02 0.834E+01 -.409E+02 0.681E+02 -.948E+01 0.367E+02 -.685E+01 0.113E+01 0.412E+01 -.528E-03 0.800E-04 0.130E-02 0.510E+02 0.175E+02 -.239E+02 -.568E+02 -.199E+02 0.191E+02 0.578E+01 0.241E+01 0.473E+01 -.305E-04 0.347E-03 0.892E-03 ----------------------------------------------------------------------------------------------- 0.527E+02 0.328E+01 0.142E+02 0.831E-12 -.117E-12 0.140E-11 -.525E+02 -.339E+01 -.141E+02 -.153E-01 0.429E-01 -.713E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22796 8.30446 3.84815 0.002525 -0.001542 -0.007900 5.32659 7.89024 6.44489 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5.59399 2.16748 -0.059337 -0.066388 -0.013248 0.19532 10.48613 1.95135 0.033822 0.088954 0.003914 4.72467 3.04234 1.67576 0.012754 0.019574 0.021555 4.38218 13.04928 2.30616 0.005463 0.021141 0.010819 2.02986 7.97670 5.70448 -0.008417 -0.007962 0.012085 8.27411 8.66189 6.92827 -0.002144 -0.009751 0.002072 2.86987 14.53339 6.34404 -0.008893 -0.002794 -0.006879 2.68518 2.11439 6.45342 0.011873 -0.005061 -0.016884 6.64498 0.03247 5.11542 -0.005476 0.016065 0.008138 0.62884 0.09399 3.11510 -0.009588 -0.001326 0.006288 5.90008 6.07276 3.48417 -0.001824 -0.006240 -0.008007 5.30727 9.49777 3.55868 0.006175 0.002773 0.007923 4.21767 11.85670 8.80295 0.027783 0.037109 -0.008663 4.68020 4.63968 8.99378 -0.012966 0.016006 -0.019307 8.91785 12.06649 8.36563 0.003639 -0.005404 0.016085 9.39427 3.88118 8.66162 0.028485 0.019075 0.015757 7.04086 13.62624 8.24851 -0.007861 0.009312 0.007362 7.41435 2.38644 8.74802 0.009214 0.004558 0.002420 9.29339 14.49693 8.48058 0.003966 0.015087 0.005703 0.13861 1.54581 8.50927 0.033309 0.012506 0.004157 5.21920 9.62056 8.77883 0.009958 -0.001000 -0.003635 3.61462 6.79956 8.50202 0.020345 -0.012832 -0.014651 2.81603 9.90411 8.46978 0.021698 0.005901 -0.008751 2.34631 4.75589 8.31038 -0.027533 0.000415 -0.010080 8.58815 13.47069 6.39181 0.001563 0.021404 -0.002851 8.63323 2.67316 6.66570 0.009003 0.002997 0.001218 4.37114 10.60933 6.72031 -0.000192 -0.018398 -0.010477 4.13839 5.26679 6.69730 0.000083 0.014333 0.034105 0.55363 7.24508 8.80909 0.002189 0.034555 -0.022984 2.91132 7.35664 -0.09864 -0.000644 -0.028957 0.002922 7.34523 11.02999 5.25947 -0.002748 0.004614 0.002240 7.40000 5.15190 5.90933 0.004414 -0.002466 0.025099 2.25896 15.24400 9.29490 -0.046892 -0.001356 0.021748 2.78382 1.74474 9.81137 0.050362 0.017915 -0.012187 6.88121 11.30081 10.06182 -0.022599 -0.013190 0.010010 7.21239 5.65339 8.43807 0.012766 0.018583 0.008149 0.50918 11.10639 6.15448 -0.015612 0.016501 -0.014795 0.72661 5.14304 6.10043 -0.003191 0.026018 0.007074 3.22933 7.43716 2.76132 0.000108 0.010939 -0.001041 4.53324 4.45601 1.13956 -0.002627 0.011210 -0.003697 3.46043 11.89575 1.93629 0.003758 0.037299 0.002667 8.58250 4.70118 1.46294 0.023117 0.012097 -0.002045 8.57058 9.91092 1.42684 -0.030903 -0.055741 0.000524 1.35250 5.34675 1.84163 0.025468 -0.003671 0.005628 0.54844 11.76121 1.26328 0.025229 -0.010120 0.018284 9.30170 7.03303 1.69636 0.026233 0.015972 -0.010682 1.35884 9.52596 1.81516 0.008930 -0.016272 0.052277 4.15578 2.01507 0.81859 0.002701 -0.022017 -0.043034 3.63827 14.24544 1.71543 0.002656 -0.037479 0.003716 6.28392 2.96323 1.69525 0.035264 -0.002798 0.021380 5.73432 12.89288 1.76334 0.021962 0.009254 -0.035469 9.27597 5.54116 3.63094 0.007046 0.023007 0.026345 0.06559 10.76262 3.42986 0.019519 -0.040020 0.006531 4.25745 2.92603 3.07454 -0.001327 0.029283 0.000192 4.39802 13.20192 3.77954 -0.035120 -0.018774 0.028592 8.30552 1.46137 0.23798 0.008476 -0.020901 -0.016151 4.81650 -1.51542 9.95890 0.035376 0.007434 -0.013071 0.79986 2.90024 4.27369 -0.013578 -0.005606 -0.022168 1.05516 13.40647 4.05581 -0.050122 0.007696 -0.047269 6.86734 6.67153 0.34855 0.014144 -0.019572 0.008724 5.15944 8.76446 0.55156 -0.024713 -0.007762 -0.032800 1.43702 0.86062 -0.12558 0.023723 0.001840 -0.004242 1.01135 14.42236 0.25881 -0.002097 -0.001848 0.008230 7.48106 2.84402 4.12259 0.024906 -0.000588 -0.014663 7.71673 13.37604 3.59721 0.004835 -0.050900 -0.038420 5.08634 0.18764 7.94789 0.014514 0.009135 -0.001126 -0.28514 7.52008 8.34079 0.006923 -0.000371 0.019651 0.54229 6.27598 8.92611 -0.001751 -0.034399 0.003014 3.74023 7.90130 0.05251 -0.023433 -0.009334 -0.011888 3.19932 6.43230 -0.23296 -0.019443 0.025165 0.029277 6.65635 10.64915 4.65406 -0.001453 0.009852 -0.003350 6.73945 5.53131 5.28971 -0.022270 -0.001448 -0.008523 7.52727 10.34019 5.95389 0.000475 0.002331 -0.000007 7.27368 5.43977 6.87823 0.013032 0.002446 -0.007351 2.45267 15.02682 8.34043 0.012785 -0.018363 -0.043888 2.57083 0.76411 9.65147 0.012012 -0.038508 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0.016710 0.000638 0.76434 14.32890 3.73011 0.001747 -0.008676 0.000152 6.25497 7.45761 0.40166 0.002545 0.024091 -0.008398 5.18925 9.07777 1.50240 0.007651 0.015977 0.029144 7.76109 7.01088 0.60303 -0.028876 -0.018536 -0.004773 5.42436 9.54252 0.02791 0.002376 0.020320 0.014719 0.60164 1.29325 0.17351 0.001022 -0.004662 0.000103 0.04425 14.36174 0.19519 0.000860 -0.011147 -0.004783 2.19801 1.31940 0.28766 -0.021148 -0.018466 -0.015770 1.25102 15.42726 0.15762 0.002948 -0.004841 -0.000520 7.40167 1.89017 4.38309 -0.011934 -0.007442 0.013030 7.52451 14.30135 3.86810 -0.009951 0.055039 0.021657 7.04297 2.90003 3.22870 -0.015146 0.005396 0.002985 7.04570 13.14438 2.88932 0.015588 0.007757 0.026068 5.90957 0.03928 7.43100 -0.008732 -0.006855 0.001901 4.37249 -0.12937 7.33983 -0.007762 -0.000054 0.004649 ----------------------------------------------------------------------------------- total drift: 0.141591 -0.065679 0.013667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6690755031 eV energy without entropy= -680.6690755031 energy(sigma->0) = -680.66907550 d Force = 0.2395660E-03[ 0.621E-04, 0.417E-03] d Energy = 0.2558104E-03-0.162E-04 d Force =-0.4647287E+01[-0.465E+01,-0.465E+01] d Ewald =-0.4647287E+01-0.232E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2277457E-03 (-0.5808103E-01) number of electron 560.0000011 magnetization augmentation part 34.7847823 magnetization free energy = -0.671132329156E+03 energy without entropy= -0.671132329156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1233784E-02 (-0.1408831E-02) number of electron 560.0000011 magnetization augmentation part 34.7861456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.671133562940E+03 energy without entropy= -0.671133562940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8113398E-04 (-0.3482718E-04) number of electron 560.0000011 magnetization augmentation part 34.7861456 magnetization free energy = -0.671133481806E+03 energy without entropy= -0.671133481806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0914 2 -39.1664 3 -38.4953 4 -38.8242 5 -38.4910 6 -38.6635 7 -38.8161 8 -38.6433 9 -42.9099 10 -42.7241 11 -43.1724 12 -43.4191 13 -43.7111 14 -43.5378 15 -43.4342 16 -43.3685 17 -98.3447 18 -98.3142 19 -98.2852 20 -98.5955 21 -98.9768 22 -98.3313 23 -98.0339 24 -97.8459 25 -97.5372 26 -96.9904 27 -96.8421 28 -97.3995 29 -96.8199 30 -96.5638 31 -97.6599 32 -97.2242 33 -78.1264 34 -77.9647 35 -77.8599 36 -78.0666 37 -78.2326 38 -77.7259 39 -77.6561 40 -77.9429 41 -77.6285 42 -78.3621 43 -78.0817 44 -78.5500 45 -78.0282 46 -78.0424 47 -77.6817 48 -78.0082 49 -79.5530 50 -79.6651 51 -78.9636 52 -78.5258 53 -78.7216 54 -79.1729 55 -78.7686 56 -78.2879 57 -78.6989 58 -78.9800 59 -79.5263 60 -77.7466 61 -77.5473 62 -78.6477 63 -77.5019 64 -78.4373 65 -78.0526 66 -78.7001 67 -78.0945 68 -77.4661 69 -77.5365 70 -77.9729 71 -77.4314 72 -78.5708 73 -78.0110 74 -77.5588 75 -77.4075 76 -77.8327 77 -78.9223 78 -78.6619 79 -79.0631 80 -79.1397 81 -79.5774 82 -77.9129 83 -78.5056 84 -78.5042 85 -78.6304 86 -78.7855 87 -42.5113 88 -43.2354 89 -42.7059 90 -43.4483 91 -42.3915 92 -42.3587 93 -42.2989 94 -41.4266 95 -41.9427 96 -41.8979 97 -42.0796 98 -43.0836 99 -42.0404 100 -41.8946 101 -41.8502 102 -41.6865 103 -42.3257 104 -42.5809 105 -41.8050 106 -42.4413 107 -42.7088 108 -43.0787 109 -41.4329 110 -42.0033 111 -41.8525 112 -42.2988 113 -42.1160 114 -42.3531 115 -41.9038 116 -41.8874 117 -42.3458 118 -42.4827 119 -42.5998 120 -43.3583 121 -41.2963 122 -42.6022 123 -41.5670 124 -40.7792 125 -41.9342 126 -42.1966 127 -41.7404 128 -41.6238 129 -42.4001 130 -42.2237 E-fermi : -3.4915 XC(G=0): -4.1666 alpha+bet : -3.3226 Fermi energy: -3.4915406861 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8890 2.00000 2 -31.8240 2.00000 3 -31.5506 2.00000 4 -31.5472 2.00000 5 -31.3775 2.00000 6 -31.3765 2.00000 7 -31.2464 2.00000 8 -31.2282 2.00000 9 -27.4020 2.00000 10 -26.9624 2.00000 11 -26.7619 2.00000 12 -26.6928 2.00000 13 -26.6448 2.00000 14 -26.6341 2.00000 15 -26.3346 2.00000 16 -26.2641 2.00000 17 -24.4294 2.00000 18 -24.1531 2.00000 19 -24.1133 2.00000 20 -24.0695 2.00000 21 -23.8756 2.00000 22 -23.7079 2.00000 23 -23.6945 2.00000 24 -23.6739 2.00000 25 -23.6448 2.00000 26 -23.5905 2.00000 27 -23.4248 2.00000 28 -23.4011 2.00000 29 -23.3634 2.00000 30 -23.3492 2.00000 31 -23.3194 2.00000 32 -23.2951 2.00000 33 -23.1855 2.00000 34 -23.1753 2.00000 35 -23.1508 2.00000 36 -23.1210 2.00000 37 -23.1172 2.00000 38 -22.9248 2.00000 39 -22.8860 2.00000 40 -22.8455 2.00000 41 -22.7810 2.00000 42 -22.7415 2.00000 43 -22.6234 2.00000 44 -22.5974 2.00000 45 -22.5892 2.00000 46 -22.5576 2.00000 47 -22.5442 2.00000 48 -22.4854 2.00000 49 -22.4626 2.00000 50 -22.4537 2.00000 51 -22.4438 2.00000 52 -22.4235 2.00000 53 -22.4208 2.00000 54 -22.4049 2.00000 55 -22.3135 2.00000 56 -22.2911 2.00000 57 -22.2875 2.00000 58 -22.2828 2.00000 59 -22.1957 2.00000 60 -22.0564 2.00000 61 -21.8898 2.00000 62 -21.7782 2.00000 63 -17.3581 2.00000 64 -17.1698 2.00000 65 -17.0904 2.00000 66 -16.9002 2.00000 67 -16.6659 2.00000 68 -16.4601 2.00000 69 -16.4127 2.00000 70 -16.2237 2.00000 71 -15.4527 2.00000 72 -15.3842 2.00000 73 -15.3623 2.00000 74 -15.3401 2.00000 75 -15.3235 2.00000 76 -15.2607 2.00000 77 -15.1297 2.00000 78 -15.0910 2.00000 79 -15.0693 2.00000 80 -15.0476 2.00000 81 -15.0441 2.00000 82 -15.0330 2.00000 83 -14.9585 2.00000 84 -14.9243 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-.239E+02 -.568E+02 -.199E+02 0.192E+02 0.578E+01 0.240E+01 0.472E+01 0.781E-04 -.379E-03 0.344E-03 ----------------------------------------------------------------------------------------------- 0.525E+02 0.311E+01 0.145E+02 -.952E-12 -.377E-12 -.963E-12 -.522E+02 -.322E+01 -.144E+02 -.259E+00 0.250E-01 -.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22744 8.30401 3.84803 0.005502 -0.001457 -0.008553 5.32649 7.88965 6.44438 -0.004501 -0.004103 0.006249 5.65356 13.13181 5.96848 -0.011782 -0.010073 -0.003094 5.73273 2.86034 6.57908 -0.003334 0.001213 0.014435 0.09084 0.03284 6.19900 0.000110 0.003461 -0.005315 3.79897 0.18971 3.58547 -0.009084 0.004853 0.004140 2.86447 4.87156 4.22913 0.010475 0.001048 -0.004313 2.75575 10.96982 4.52564 -0.011087 -0.007518 -0.000517 8.98637 12.21882 4.73962 -0.011879 -0.002187 -0.002364 8.87790 4.02114 5.09874 -0.014098 -0.012540 0.013907 1.90935 13.16212 1.47150 -0.012338 0.004231 0.006374 1.71991 2.87904 8.56307 -0.002304 0.000217 -0.003162 1.66898 7.61480 1.48942 -0.013920 -0.011077 -0.000898 2.20053 8.10314 8.07448 0.015619 0.015988 0.005639 6.54760 4.96680 1.40137 -0.006322 0.014464 -0.016444 5.74787 12.85325 9.48919 -0.002476 0.007929 -0.011477 8.50511 13.41755 7.89282 0.024631 -0.010504 0.007283 8.72657 2.60562 8.16884 0.011031 0.023883 -0.022464 4.17608 10.48721 8.18233 -0.000465 -0.038172 0.004174 3.73851 5.34769 8.12054 0.019465 0.016523 -0.004900 -0.07215 5.59311 2.16770 -0.028192 -0.053511 -0.005853 0.19584 10.48651 1.95182 0.021584 0.021342 0.016870 4.72510 3.04266 1.67530 0.006227 -0.002488 0.017155 4.38220 13.04973 2.30686 0.026967 0.009466 -0.012762 2.02996 7.97703 5.70483 -0.008890 -0.009461 0.012085 8.27466 8.66168 6.92884 -0.004981 -0.007310 -0.001594 2.86868 14.53304 6.34315 -0.005267 -0.002527 -0.006094 2.68557 2.11423 6.45222 0.010563 -0.003079 -0.013206 6.64427 0.03315 5.11669 -0.004152 0.013609 0.005601 0.62787 0.09413 3.11600 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8.80881 0.019003 -0.020726 -0.000034 2.91028 7.35576 -0.09764 0.016712 -0.013611 -0.006249 7.34521 11.02988 5.25967 -0.004723 0.002890 0.003150 7.40010 5.15306 5.90977 -0.000519 -0.004011 0.004797 2.25866 15.24357 9.29340 0.001847 0.022974 0.034351 2.78542 1.74466 9.80985 0.006988 0.004957 -0.013472 6.88070 11.30132 10.06177 -0.007563 -0.014633 0.015799 7.21245 5.65392 8.43837 -0.031073 0.020720 0.000262 0.50854 11.10694 6.15444 -0.002570 0.005880 -0.011017 0.72687 5.14333 6.10004 -0.007480 0.020073 -0.000745 3.22904 7.43627 2.76200 0.007548 0.007048 -0.011939 4.53366 4.45633 1.13882 0.006121 0.006119 -0.006086 3.46070 11.89660 1.93596 0.004755 0.018643 -0.004353 8.58292 4.70070 1.46311 0.009546 0.003702 -0.011159 8.57044 9.90890 1.42747 0.030938 -0.020165 0.017491 1.35280 5.34546 1.84289 0.017224 -0.000379 0.000223 0.54984 11.76147 1.26367 0.003476 -0.046048 0.021526 9.30241 7.03232 1.69594 0.013928 0.012150 -0.010273 1.36061 9.52471 1.81845 -0.052244 0.045754 0.049348 4.15593 2.01523 0.81735 0.016130 -0.002294 -0.020016 3.63862 14.24563 1.71679 -0.005943 -0.017273 0.003183 6.28505 2.96287 1.69541 0.003858 0.000903 0.017897 5.73480 12.89413 1.76371 0.000072 0.004949 -0.024876 9.27615 5.54103 3.63114 -0.004327 0.028924 0.030207 0.06546 10.76241 3.43102 0.013928 -0.035142 -0.026128 4.25710 2.92707 3.07435 0.007099 0.027042 -0.021972 4.39693 13.20062 3.77993 -0.026312 -0.006601 0.053867 8.30655 1.46043 0.23765 -0.004012 -0.008656 -0.012962 4.81700 -1.51592 9.95924 0.001584 0.010670 -0.004261 0.79905 2.90090 4.27314 -0.005217 -0.018959 -0.016781 1.05479 13.40686 4.05492 -0.039637 -0.013028 -0.039625 6.86772 6.67127 0.34938 0.001604 0.001431 0.000216 5.15783 8.76432 0.55144 -0.015383 0.004466 -0.015165 1.43759 0.85986 -0.12599 -0.000948 -0.008522 -0.012740 1.01123 14.42189 0.25864 0.002186 0.001426 0.010121 7.48109 2.84401 4.12254 0.025694 -0.003430 -0.005866 7.71656 13.37564 3.59751 0.008095 0.002627 -0.004381 5.08633 0.18799 7.94835 0.013227 0.005229 -0.005816 -0.28443 7.51928 8.34106 -0.020889 0.013826 0.004390 0.54200 6.27508 8.92533 0.003530 0.002029 0.000997 3.73909 7.90214 0.05193 -0.040070 -0.021592 -0.010451 3.19965 6.43189 -0.23014 -0.016582 0.012814 0.026028 6.65683 10.64949 4.65338 -0.000496 0.009644 -0.000278 6.73836 5.53090 5.28978 -0.010441 -0.007346 0.003217 7.52683 10.33964 5.95385 0.001259 0.003856 -0.001571 7.27320 5.43998 6.87865 0.011689 0.006891 -0.002843 2.45300 15.02427 8.33983 0.007563 -0.019443 -0.054019 2.57218 0.76412 9.64927 0.012216 -0.037315 -0.008965 1.31036 14.97970 9.36776 -0.013312 -0.012106 -0.009310 3.75423 1.83098 9.84129 -0.004118 0.010927 -0.003813 7.74038 11.37275 9.56483 0.001594 0.014512 -0.005074 7.93410 5.05553 8.74463 0.015317 -0.010949 0.009483 6.40454 10.49856 9.69407 0.001925 0.001099 -0.002544 6.37325 5.28702 8.81560 -0.000046 -0.003838 0.005181 0.23409 10.16054 6.18336 0.008899 -0.006544 0.002577 0.83475 6.10546 5.91856 0.006270 -0.026400 -0.003301 0.25833 11.43358 7.06636 0.006106 -0.000102 -0.003523 1.21302 4.97573 6.94419 0.013945 0.000877 0.009146 3.68372 8.22365 3.16853 -0.002319 -0.011018 0.011689 3.98700 6.82006 2.62184 0.007432 -0.017463 0.008030 7.64215 1.91269 0.80368 0.012014 -0.012098 -0.008872 7.78780 1.09003 -0.49508 0.017654 0.024638 -0.008284 5.04193 -0.81502 9.25999 -0.004092 -0.009045 0.018127 3.82406 -1.49938 9.96626 0.018572 -0.000274 0.006170 1.42670 2.58517 4.98056 -0.019086 0.008502 -0.005366 1.72283 13.65353 4.75463 0.036208 0.011015 0.016943 0.62039 2.08549 3.72918 -0.004468 0.022303 0.004615 0.76407 14.32869 3.72970 -0.004183 0.010158 -0.003572 6.25572 7.45793 0.40152 0.000715 0.014890 -0.009433 5.18839 9.07806 1.50270 0.005651 0.006743 0.015459 7.76115 7.01168 0.60304 -0.019696 -0.023754 -0.001749 5.42091 9.54342 0.02822 0.003068 0.015984 0.013290 0.60211 1.29249 0.17311 0.002994 -0.006925 -0.001803 0.04415 14.36105 0.19358 0.006682 -0.007988 -0.003397 2.19788 1.31885 0.28660 0.005489 -0.003451 -0.001931 1.25171 15.42698 0.15745 -0.003819 -0.013237 -0.000251 7.40032 1.89027 4.38349 -0.009732 -0.002770 0.011795 7.52421 14.30207 3.86872 -0.000075 0.008509 0.007953 7.04277 2.90033 3.22887 -0.015324 0.005685 -0.000428 7.04549 13.14402 2.89061 -0.000244 0.003748 0.006514 5.90914 0.03863 7.43086 -0.011018 -0.005833 0.004281 4.37191 -0.12839 7.34046 -0.003571 0.002220 0.008299 ----------------------------------------------------------------------------------- total drift: 0.099170 -0.079753 -0.004449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6709639846 eV energy without entropy= -680.6709639846 energy(sigma->0) = -680.67096398 d Force = 0.1833133E-02[ 0.109E-02, 0.257E-02] d Energy = 0.1888481E-02-0.553E-04 d Force =-0.8288610E+01[-0.828E+01,-0.829E+01] d Ewald =-0.8288608E+01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001888 1 .order -0.001833 -0.002573 -0.001093 (g-gl).g = 0.649E-02 g.g = 0.664E-02 gl.gl = 0.713E-02 g(Force) = 0.664E-02 g(Stress)= 0.000E+00 ortho = 0.354E-03 gamma = 0.91042 trial = 0.36959 opt step = 0.64235 (harmonic = 0.64235) maximal distance =0.00572733 next E = -680.671312 (d E = -0.00224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9072570E-03 (-0.3111748E-01) number of electron 560.0000016 magnetization augmentation part 34.7839213 magnetization free energy = -0.671132655683E+03 energy without entropy= -0.671132655683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5944513E-03 (-0.7149595E-03) number of electron 560.0000016 magnetization augmentation part 34.7850090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 1.0377 free energy = -0.671133250134E+03 energy without entropy= -0.671133250134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3714208E-04 (-0.2127723E-04) number of electron 560.0000016 magnetization augmentation part 34.7850090 magnetization free energy = -0.671133212992E+03 energy without entropy= -0.671133212992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0897 2 -39.1640 3 -38.4958 4 -38.8262 5 -38.4893 6 -38.6643 7 -38.8127 8 -38.6414 9 -42.9085 10 -42.7232 11 -43.1736 12 -43.4186 13 -43.7050 14 -43.5381 15 -43.4343 16 -43.3651 17 -98.3428 18 -98.3160 19 -98.2851 20 -98.5947 21 -98.9727 22 -98.3378 23 -98.0362 24 -97.8445 25 -97.5344 26 -96.9869 27 -96.8414 28 -97.3997 29 -96.8216 30 -96.5627 31 -97.6594 32 -97.2234 33 -78.1251 34 -77.9670 35 -77.8583 36 -78.0635 37 -78.2311 38 -77.7340 39 -77.6498 40 -77.9401 41 -77.6240 42 -78.3600 43 -78.0868 44 -78.5482 45 -78.0297 46 -78.0464 47 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----------------------------------------------------------------------------------------------- 0.523E+02 0.299E+01 0.147E+02 -.313E-12 -.721E-12 0.120E-11 -.520E+02 -.309E+01 -.146E+02 -.191E+00 0.199E-01 -.837E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22706 8.30369 3.84794 0.007433 -0.001619 -0.007481 5.32642 7.88922 6.44400 -0.005090 -0.002061 0.005921 5.65319 13.13187 5.96849 -0.011331 -0.011747 -0.001950 5.73289 2.86030 6.58004 -0.003928 0.002671 0.011293 0.09075 0.03373 6.19927 0.001801 0.003373 -0.003541 3.79844 0.19053 3.58579 -0.009109 0.004263 0.005315 2.86530 4.87080 4.22948 0.007491 0.003538 -0.004270 2.75513 10.96953 4.52434 -0.008633 -0.009044 0.001614 8.98630 12.21898 4.74001 -0.013328 -0.001996 -0.001800 8.87782 4.02120 5.09934 -0.013893 -0.010431 0.010132 1.90908 13.16218 1.47242 -0.004141 0.015304 0.005554 1.72019 2.87861 8.56312 -0.004074 0.009515 -0.007812 1.66861 7.61467 1.48974 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-0.026936 -0.002698 7.04261 2.90056 3.22899 -0.015701 0.005954 -0.003193 7.04533 13.14376 2.89156 -0.013118 0.000514 -0.008660 5.90882 0.03816 7.43075 -0.013181 -0.005263 0.006002 4.37148 -0.12767 7.34093 -0.000763 0.004121 0.011004 ----------------------------------------------------------------------------------- total drift: 0.123596 -0.087351 0.002084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6713945218 eV energy without entropy= -680.6713945218 energy(sigma->0) = -680.67139452 d Force = 0.4220441E-03[ 0.376E-04, 0.806E-03] d Energy = 0.4305373E-03-0.849E-05 d Force =-0.6111845E+01[-0.611E+01,-0.611E+01] d Ewald =-0.6111846E+01 0.139E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1249872E-03 (-0.5847406E-01) number of electron 560.0000024 magnetization augmentation part 34.7839971 magnetization free energy = -0.671133375121E+03 energy without entropy= -0.671133375121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1223882E-02 (-0.1406473E-02) number of electron 560.0000024 magnetization augmentation part 34.7845063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.671134599003E+03 energy without entropy= -0.671134599003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6435050E-04 (-0.4053118E-04) number of electron 560.0000024 magnetization augmentation part 34.7845063 magnetization free energy = -0.671134534653E+03 energy without entropy= -0.671134534653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251769 Edisp (eV): -9.53875 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101981.35029100996.31063************ 706.74588 -76.32618 623.84784 Hartree111010.01975110228.99903************ 428.28969 -67.46408 323.71191 E(xc) -2505.74539 -2506.40560 -2507.35366 0.84451 0.59520 1.98042 Local ************************206777.42786 -1097.23024 167.36763 -872.18350 n-local -668.29795 -677.30293 -681.60702 5.97118 -1.39535 1.36332 augment 154.11125 156.57552 165.30209 -2.20864 -1.09582 -4.48223 Kinetic 10165.70664 10215.70359 10315.52566 -45.21149 -21.69432 -73.97358 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09017 -10.89790 -8.22851 0.27626 0.22203 0.55182 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-.122E+02 0.921E+02 -.396E+02 0.146E+01 -.755E+01 -.225E+01 -.174E-02 0.839E-03 -.983E-03 0.176E+02 0.158E+02 0.110E+03 -.209E+02 -.153E+02 -.117E+03 0.330E+01 -.492E+00 0.669E+01 -.102E-02 -.715E-03 0.146E-02 0.252E+02 0.295E+01 0.131E+03 -.301E+02 -.475E+01 -.137E+03 0.490E+01 0.183E+01 0.528E+01 -.202E-04 -.438E-03 -.817E-03 -.611E+02 0.858E+01 -.408E+02 0.680E+02 -.974E+01 0.366E+02 -.684E+01 0.116E+01 0.413E+01 -.725E-03 0.357E-04 0.812E-04 0.511E+02 0.175E+02 -.240E+02 -.569E+02 -.199E+02 0.192E+02 0.579E+01 0.239E+01 0.472E+01 -.147E-02 -.997E-03 -.377E-03 ----------------------------------------------------------------------------------------------- 0.524E+02 0.284E+01 0.147E+02 0.306E-12 0.888E-13 0.700E-11 -.524E+02 -.279E+01 -.146E+02 0.166E-01 -.882E-01 -.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22670 8.30325 3.84771 0.009412 -0.004059 -0.007881 5.32625 7.88865 6.44361 -0.001090 0.000227 0.006246 5.65256 13.13176 5.96848 -0.011441 -0.013501 0.001382 5.73303 2.86030 6.58141 -0.004295 0.003729 0.013191 0.09067 0.03489 6.19955 0.002029 0.003115 -0.003037 3.79763 0.19162 3.58628 -0.009281 0.003501 0.005656 2.86645 4.86992 4.22984 0.006786 0.004517 -0.003089 2.75421 10.96901 4.52275 -0.005751 -0.012106 0.000720 8.98601 12.21914 4.74047 -0.011416 -0.004031 -0.002493 8.87750 4.02111 5.10025 -0.012585 -0.004465 0.000795 1.90867 13.16250 1.47365 0.000365 0.018859 0.007544 1.72049 2.87822 8.56306 0.002173 0.017155 -0.011105 1.66795 7.61425 1.49019 -0.005407 -0.008711 0.008113 2.20034 8.10295 8.07537 0.024240 0.010336 -0.000525 6.54717 4.96707 1.39976 -0.001623 0.006252 -0.008719 5.74791 12.85251 9.48801 -0.001516 0.018777 -0.010019 8.50532 13.41830 7.89232 0.001579 0.002600 0.018958 8.72660 2.60787 8.16924 0.008547 0.007558 0.030690 4.17571 10.48618 8.18168 0.027382 0.010190 -0.013959 3.73893 5.34791 8.12020 -0.013894 0.004499 0.005250 -0.07230 5.59099 2.16805 0.028691 0.009597 0.016483 0.19693 10.48656 1.95312 -0.004803 -0.056336 0.031988 4.72581 3.04289 1.67475 0.008395 -0.005160 -0.018619 4.38293 13.05047 2.30752 0.001737 -0.004355 0.021920 2.02999 7.97743 5.70562 -0.008167 -0.009543 0.013158 8.27547 8.66123 6.92972 -0.006792 -0.005020 -0.003418 2.86665 14.53241 6.34156 -0.003041 -0.003158 -0.003762 2.68637 2.11394 6.45005 0.008021 -0.000136 -0.009448 6.64301 0.03447 5.11889 -0.004005 0.010562 0.003408 0.62613 0.09443 3.11752 -0.006591 0.001964 -0.001942 5.89923 6.07015 3.48330 0.001379 -0.000590 -0.003471 5.30731 9.49767 3.55789 0.008889 0.000350 0.004710 4.21998 11.85895 8.79825 -0.012240 -0.038956 -0.031690 4.68011 4.63960 8.99308 -0.002356 -0.003110 -0.000252 8.91768 12.06816 8.36618 0.007390 -0.003443 0.005620 9.39496 3.88447 8.66323 0.004277 0.005700 -0.004166 7.04068 13.62714 8.24848 -0.007518 0.004504 -0.011511 7.41459 2.38818 8.75005 0.009000 0.013281 0.006113 9.29166 14.49946 8.48024 0.006046 -0.001989 -0.004203 0.14051 1.54977 8.50990 0.000750 0.024060 -0.007450 5.22013 9.62093 8.77764 -0.004362 0.012547 -0.003706 3.61627 6.79902 8.50109 -0.000436 0.021558 0.001684 2.81682 9.90306 8.47050 -0.020349 0.010238 0.020842 2.34567 4.75640 8.30898 0.011306 -0.007163 -0.003245 8.58876 13.47318 6.39083 -0.005136 0.012525 0.006914 8.63232 2.67452 6.66726 0.001392 0.010274 -0.011715 4.36826 10.60462 6.71853 -0.001702 -0.010329 -0.008436 4.13824 5.26811 6.69760 0.014943 -0.005572 -0.007778 0.55472 7.24408 8.80861 -0.001370 -0.022709 0.007324 2.90895 7.35438 -0.09605 -0.008396 0.013784 -0.014743 7.34509 11.02973 5.25998 -0.003952 0.003703 0.002969 7.40015 5.15493 5.91028 -0.008512 -0.007506 -0.016401 2.25876 15.24344 9.29164 0.031925 0.017150 0.000073 2.78758 1.74441 9.80713 -0.024542 -0.017328 -0.007095 6.87987 11.30198 10.06197 0.017636 -0.011706 0.013663 7.21161 5.65524 8.43884 -0.008995 0.003148 -0.000811 0.50746 11.10791 6.15421 0.003547 -0.000135 -0.002342 0.72711 5.14404 6.09927 -0.007912 -0.018540 0.008016 3.22877 7.43484 2.76293 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4.27200 0.004170 -0.007076 -0.001629 1.05382 13.40697 4.05290 0.016364 -0.024883 0.000559 6.86830 6.67114 0.35072 -0.021911 0.019657 -0.006440 5.15498 8.76432 0.55121 -0.005205 0.016481 0.018515 1.43818 0.85831 -0.12700 -0.011238 -0.005740 -0.010654 1.01114 14.42123 0.25858 0.007004 -0.002105 0.015392 7.48155 2.84388 4.12245 0.017150 -0.008339 -0.001369 7.71650 13.37565 3.59836 0.006898 0.039214 0.021022 5.08644 0.18859 7.94894 -0.007411 0.002224 -0.003420 -0.28392 7.51834 8.34139 -0.019415 0.020419 0.002934 0.54163 6.27405 8.92404 0.010809 -0.002247 0.003971 3.73634 7.90304 0.05082 -0.030357 -0.020189 -0.002543 3.19997 6.43123 -0.22509 -0.006882 -0.019962 0.019582 6.65760 10.65021 4.65227 -0.003161 0.006052 0.002055 6.73655 5.53003 5.29010 0.000444 -0.011579 0.014085 7.52612 10.33881 5.95374 0.001708 0.005153 -0.003769 7.27256 5.44049 6.87935 0.007810 0.011872 -0.001515 2.45359 15.01971 8.33784 -0.008640 -0.007195 -0.012476 2.57462 0.76358 9.64550 0.011489 -0.029538 -0.005675 1.31042 14.98128 9.36778 -0.023371 -0.016311 -0.014431 3.75563 1.83069 9.83937 0.033168 0.015879 -0.002824 7.74016 11.37330 9.56543 -0.007853 0.016877 0.002380 7.93427 5.05683 8.74450 0.003195 0.003774 0.003869 6.40492 10.49920 9.69371 -0.007591 -0.009769 -0.003883 6.37347 5.28653 8.81645 -0.004946 -0.001122 0.004920 0.23525 10.16075 6.18379 0.008192 -0.004066 -0.003816 0.83627 6.10514 5.91735 0.009466 0.006598 -0.007392 0.25892 11.43280 7.06703 0.003333 0.009410 -0.002477 1.21366 4.97518 6.94315 0.012387 0.007378 0.005251 3.68464 8.22083 3.16950 -0.009010 0.016920 0.021670 3.98827 6.82020 2.62319 -0.002827 -0.030194 0.001392 7.64365 1.91099 0.80290 0.014023 -0.010334 -0.003492 7.79018 1.09539 -0.49913 0.006830 0.012232 -0.029710 5.04111 -0.81545 9.26175 0.014596 0.005472 0.001006 3.82456 -1.49875 9.96677 0.018346 -0.009419 0.011956 1.42622 2.58567 4.97861 -0.019924 0.006979 -0.007250 1.72392 13.65347 4.75307 -0.003972 -0.002127 -0.021467 0.61883 2.08693 3.72803 -0.009599 0.003047 -0.006107 0.76347 14.32875 3.72892 -0.011870 0.025789 -0.006642 6.25696 7.45858 0.40112 -0.004780 0.004459 -0.010075 5.18700 9.07853 1.50329 0.000829 -0.009780 -0.010293 7.76104 7.01256 0.60307 0.011045 -0.023037 0.007662 5.41522 9.54512 0.02892 0.003313 0.010768 0.009685 0.60294 1.29110 0.17238 -0.002744 -0.007272 -0.002154 0.04417 14.35980 0.19087 0.014145 -0.003533 -0.001835 2.19807 1.31807 0.28498 0.016551 -0.000659 0.001580 1.25270 15.42623 0.15718 -0.012352 -0.016776 -0.001079 7.39795 1.89045 4.38432 -0.006457 0.003587 0.009381 7.52383 14.30284 3.86970 0.007681 -0.027542 -0.003083 7.04217 2.90093 3.22909 -0.010123 0.004731 0.004318 7.04492 13.14343 2.89261 -0.006819 0.004468 -0.005281 5.90822 0.03748 7.43072 -0.001156 -0.007347 -0.000628 4.37094 -0.12671 7.34168 0.001622 0.005245 0.012151 ----------------------------------------------------------------------------------- total drift: 0.099008 -0.037299 -0.039244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6732846670 eV energy without entropy= -680.6732846670 energy(sigma->0) = -680.67328467 d Force = 0.1766401E-02[ 0.114E-02, 0.239E-02] d Energy = 0.1890145E-02-0.124E-03 d Force =-0.8807967E+01[-0.880E+01,-0.881E+01] d Ewald =-0.8807967E+01 0.328E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001890 1 .order -0.001766 -0.002388 -0.001144 (g-gl).g = 0.685E-02 g.g = 0.711E-02 gl.gl = 0.664E-02 g(Force) = 0.711E-02 g(Stress)= 0.000E+00 ortho = 0.138E-03 gamma = 1.03100 trial = 0.32954 opt step = 0.63275 (harmonic = 0.63275) maximal distance =0.00716445 next E = -680.673687 (d E = -0.00229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9072998E-03 (-0.4922444E-01) number of electron 560.0000030 magnetization augmentation part 34.7838713 magnetization free energy = -0.671133691704E+03 energy without entropy= -0.671133691704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9795099E-03 (-0.1152524E-02) number of electron 560.0000030 magnetization augmentation part 34.7842845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.0089 free energy = -0.671134671213E+03 energy without entropy= -0.671134671213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5344946E-04 (-0.3668209E-04) number of electron 560.0000030 magnetization augmentation part 34.7842845 magnetization free energy = -0.671134617764E+03 energy without entropy= -0.671134617764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0847 2 -39.1615 3 -38.4929 4 -38.8277 5 -38.4884 6 -38.6675 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interactions contributing to vdW energy: 1251769 Edisp (eV): -9.53927 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101989.10957101004.30786************ 707.22641 -76.49577 624.15014 Hartree111018.19221110236.85786************ 428.59696 -67.47951 323.44178 E(xc) -2505.74745 -2506.40633 -2507.35272 0.84268 0.59428 1.98297 Local ************************206792.74722 -1097.99055 167.44994 -872.11325 n-local -668.29808 -677.30911 -681.60687 5.97658 -1.38651 1.39951 augment 154.10416 156.57368 165.30105 -2.21264 -1.08956 -4.48666 Kinetic 10165.71909 10215.74868 10315.47030 -45.23683 -21.58619 -74.10596 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08977 -10.89769 -8.22733 0.27621 0.22192 0.55148 ------------------------------------------------------------------------------------- Total -5.62706 -3.87828 -3.36437 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9.07877 1.50362 -0.001824 -0.018220 -0.024885 7.76091 7.01283 0.60310 0.032471 -0.018312 0.013965 5.41233 9.54607 0.02936 0.003642 0.009405 0.007475 0.60339 1.29033 0.17199 -0.009071 -0.005940 -0.001489 0.04424 14.35913 0.18947 0.017253 -0.001148 -0.001338 2.19833 1.31771 0.28421 0.007650 -0.007806 -0.004900 1.25315 15.42571 0.15703 -0.015903 -0.013932 -0.002025 7.39669 1.89055 4.38482 -0.004982 0.006155 0.008247 7.52368 14.30306 3.87018 0.007566 -0.026457 -0.002999 7.04176 2.90127 3.22919 -0.005192 0.003885 0.010801 7.04455 13.14313 2.89357 -0.000699 0.008831 -0.001186 5.90766 0.03686 7.43069 0.009933 -0.008711 -0.007099 4.37044 -0.12582 7.34238 0.003527 0.006945 0.013057 ----------------------------------------------------------------------------------- total drift: 0.129484 -0.056933 -0.047606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6738897183 eV energy without entropy= -680.6738897183 energy(sigma->0) = -680.67388972 d Force = 0.5087848E-03[-0.355E-04, 0.105E-02] d Energy = 0.6050512E-03-0.963E-04 d Force =-0.8095123E+01[-0.809E+01,-0.810E+01] d Ewald =-0.8095125E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2716064E-04 (-0.6088726E-01) number of electron 560.0000037 magnetization augmentation part 34.7851737 magnetization free energy = -0.671134644053E+03 energy without entropy= -0.671134644053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1278724E-02 (-0.1508767E-02) number of electron 560.0000037 magnetization augmentation part 34.7846963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.671135922777E+03 energy without entropy= -0.671135922777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6513423E-04 (-0.4765541E-04) number of electron 560.0000037 magnetization augmentation part 34.7846963 magnetization free energy = -0.671135857642E+03 energy without entropy= -0.671135857642E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0833 2 -39.1602 3 -38.4927 4 -38.8281 5 -38.4875 6 -38.6687 7 -38.8075 8 -38.6330 9 -42.9034 10 -42.7212 11 -43.1710 12 -43.4198 13 -43.6990 14 -43.5356 15 -43.4333 16 -43.3578 17 -98.3415 18 -98.3253 19 -98.2841 20 -98.5940 21 -98.9671 22 -98.3311 23 -98.0395 24 -97.8446 25 -97.5278 26 -96.9819 27 -96.8445 28 -97.3999 29 -96.8217 30 -96.5623 31 -97.6562 32 -97.2186 33 -78.1213 34 -77.9658 35 -77.8636 36 -78.0763 37 -78.2214 38 -77.7329 39 -77.6555 40 -77.9495 41 -77.6343 42 -78.3658 43 -78.0823 44 -78.5449 45 -78.0236 46 -78.0567 47 -77.6735 48 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----------------------------------------------------------------------------------------------- 0.528E+02 0.234E+01 0.144E+02 0.103E-11 -.789E-12 0.442E-11 -.526E+02 -.238E+01 -.146E+02 -.120E+00 -.448E-01 0.899E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22617 8.30236 3.84717 0.009553 -0.007594 -0.005967 5.32593 7.88760 6.44298 0.001844 0.002836 0.006332 5.65121 13.13136 5.96853 -0.010556 -0.014900 0.008348 5.73320 2.86037 6.58415 -0.005107 0.006401 0.009645 0.09052 0.03706 6.20000 -0.001515 -0.001363 -0.002755 3.79598 0.19370 3.58725 -0.007952 0.005819 0.005614 2.86866 4.86836 4.23047 0.002660 0.006499 -0.003162 2.75244 10.96788 4.51979 -0.003721 -0.015819 0.002235 8.98533 12.21936 4.74124 -0.005734 -0.006294 -0.006277 8.87675 4.02095 5.10185 -0.010225 0.001738 -0.010190 1.90794 13.16340 1.47611 -0.000292 0.009710 0.011109 1.72119 2.87787 8.56276 0.011576 0.026138 -0.017675 1.66666 7.61345 1.49123 0.007924 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0.020364 3.98951 6.81953 2.62463 -0.003555 -0.040094 -0.004488 7.64560 1.90894 0.80198 0.003372 0.000210 0.011571 7.79286 1.10132 -0.50417 0.006068 0.009134 -0.034702 5.04066 -0.81574 9.26360 0.025611 0.015996 -0.010615 3.82556 -1.49834 9.96764 -0.019836 -0.013878 0.015969 1.42517 2.58637 4.97639 -0.001490 -0.005950 0.010317 1.72495 13.65336 4.75085 -0.030972 -0.012946 -0.046111 0.61692 2.08851 3.72665 -0.013406 -0.019276 -0.016553 0.76253 14.32951 3.72792 -0.006889 0.002143 0.002203 6.25811 7.45940 0.40043 -0.020012 0.014058 -0.007712 5.18558 9.07877 1.50361 -0.002281 -0.013940 -0.007719 7.76123 7.01286 0.60332 0.021987 -0.022870 0.011543 5.40938 9.54719 0.02993 0.003295 0.004516 0.009978 0.60373 1.28944 0.17156 -0.013836 -0.002750 0.000335 0.04456 14.35841 0.18800 0.012083 -0.001284 -0.001072 2.19871 1.31723 0.28333 -0.000560 -0.012877 -0.009540 1.25339 15.42498 0.15685 -0.015619 -0.009497 -0.002391 7.39531 1.89074 4.38545 -0.003129 0.004905 0.008037 7.52364 14.30291 3.87064 0.000910 0.010252 0.006933 7.04127 2.90168 3.22944 -0.000469 0.002962 0.015882 7.04416 13.14295 2.89456 0.008711 0.015578 0.006231 5.90723 0.03609 7.43056 0.004648 -0.006673 -0.004241 4.36997 -0.12480 7.34329 -0.006098 0.003330 0.004259 ----------------------------------------------------------------------------------- total drift: 0.069266 -0.081289 -0.073896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6756169608 eV energy without entropy= -680.6756169608 energy(sigma->0) = -680.67561696 d Force = 0.1635672E-02[ 0.103E-02, 0.224E-02] d Energy = 0.1727243E-02-0.916E-04 d Force =-0.1049283E+02[-0.105E+02,-0.105E+02] d Ewald =-0.1049283E+02 0.274E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001727 1 .order -0.001636 -0.002241 -0.001031 (g-gl).g = 0.762E-02 g.g = 0.774E-02 gl.gl = 0.711E-02 g(Force) = 0.774E-02 g(Stress)= 0.000E+00 ortho =-0.117E-03 gamma = 1.07233 trial = 0.29415 opt step = 0.54461 (harmonic = 0.54461) maximal distance =0.00710664 next E = -680.675964 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8476759E-03 (-0.4383376E-01) number of electron 560.0000042 magnetization augmentation part 34.7861157 magnetization free energy = -0.671135075101E+03 energy without entropy= -0.671135075101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8719209E-03 (-0.1067210E-02) number of electron 560.0000042 magnetization augmentation part 34.7856603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.671135947022E+03 energy without entropy= -0.671135947022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4227329E-04 (-0.3819210E-04) number of electron 560.0000042 magnetization augmentation part 34.7856603 magnetization free energy = -0.671135904748E+03 energy without entropy= -0.671135904748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0828 2 -39.1583 3 -38.4942 4 -38.8285 5 -38.4856 6 -38.6693 7 -38.8055 8 -38.6314 9 -42.9020 10 -42.7186 11 -43.1682 12 -43.4204 13 -43.7015 14 -43.5322 15 -43.4300 16 -43.3612 17 -98.3423 18 -98.3271 19 -98.2836 20 -98.5951 21 -98.9669 22 -98.3247 23 -98.0369 24 -97.8450 25 -97.5268 26 -96.9798 27 -96.8433 28 -97.3985 29 -96.8210 30 -96.5630 31 -97.6537 32 -97.2173 33 -78.1264 34 -77.9672 35 -77.8652 36 -78.0760 37 -78.2242 38 -77.7434 39 -77.6548 40 -77.9508 41 -77.6342 42 -78.3660 43 -78.0763 44 -78.5488 45 -78.0224 46 -78.0517 47 -77.6746 48 -78.0062 49 -79.5443 50 -79.6656 51 -78.9623 52 -78.5238 53 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0.528E+02 0.212E+01 0.143E+02 0.533E-12 -.476E-12 0.149E-11 -.526E+02 -.221E+01 -.145E+02 -.109E+00 -.344E-01 0.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22601 8.30195 3.84688 0.008230 -0.007844 -0.000551 5.32579 7.88716 6.44273 0.003366 0.005653 0.005193 5.65056 13.13110 5.96859 -0.009828 -0.014256 0.010032 5.73324 2.86044 6.58541 -0.004072 0.008447 0.008815 0.09046 0.03799 6.20016 -0.002889 -0.000381 -0.001002 3.79522 0.19462 3.58770 -0.006021 0.004264 0.003415 2.86964 4.86773 4.23072 -0.000623 0.008603 -0.004437 2.75164 10.96731 4.51851 -0.002345 -0.017216 0.006015 8.98497 12.21942 4.74154 -0.001844 -0.005970 -0.007681 8.87636 4.02088 5.10249 -0.009808 0.002827 -0.012091 1.90765 13.16391 1.47724 -0.003812 0.002506 0.012919 1.72156 2.87787 8.56255 0.011688 0.026266 -0.021651 1.66608 7.61309 1.49177 0.015103 0.024570 0.021721 2.20115 8.10311 8.07668 0.015603 0.003099 -0.001095 6.54642 4.96778 1.39700 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0.016092 0.021621 0.012149 5.90685 0.03543 7.43045 -0.000775 -0.004744 -0.002167 4.36957 -0.12393 7.34406 -0.015548 0.000438 -0.003559 ----------------------------------------------------------------------------------- total drift: 0.095129 -0.127130 -0.092454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6760784440 eV energy without entropy= -680.6760784440 energy(sigma->0) = -680.67607844 d Force = 0.3979914E-03[-0.814E-04, 0.877E-03] d Energy = 0.4614832E-03-0.635E-04 d Force =-0.8926735E+01[-0.892E+01,-0.893E+01] d Ewald =-0.8926735E+01-0.311E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3522090E-03 (-0.7635570E-01) number of electron 560.0000047 magnetization augmentation part 34.7870827 magnetization free energy = -0.671135594813E+03 energy without entropy= -0.671135594813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1567570E-02 (-0.1895768E-02) number of electron 560.0000047 magnetization augmentation part 34.7867797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 0.9025 free energy = -0.671137162383E+03 energy without entropy= -0.671137162383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6759963E-04 (-0.6057396E-04) number of electron 560.0000047 magnetization augmentation part 34.7867797 magnetization free energy = -0.671137094783E+03 energy without entropy= -0.671137094783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0821 2 -39.1566 3 -38.4964 4 -38.8291 5 -38.4847 6 -38.6696 7 -38.8035 8 -38.6313 9 -42.9020 10 -42.7168 11 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-0.026871 0.004746 5.40378 9.54933 0.03119 0.005298 0.010463 0.005755 0.60408 1.28776 0.17077 -0.006400 -0.002689 -0.001582 0.04528 14.35702 0.18518 0.005402 -0.003461 -0.000405 2.19932 1.31606 0.28146 0.012398 -0.002085 -0.000426 1.25361 15.42350 0.15647 -0.011621 -0.004669 -0.001919 7.39264 1.89118 4.38676 -0.000561 0.004772 0.005703 7.52347 14.30327 3.87176 -0.000851 0.024001 0.010111 7.04037 2.90250 3.23022 0.000539 0.001384 0.012132 7.04364 13.14293 2.89662 0.005790 0.018724 -0.001629 5.90638 0.03455 7.43028 -0.009039 -0.001493 0.002333 4.36884 -0.12285 7.34496 -0.014544 0.001239 -0.002130 ----------------------------------------------------------------------------------- total drift: 0.097157 -0.144822 -0.082658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6780603028 eV energy without entropy= -680.6780603028 energy(sigma->0) = -680.67806030 d Force = 0.1857399E-02[ 0.133E-02, 0.239E-02] d Energy = 0.1981859E-02-0.124E-03 d Force =-0.9855567E+01[-0.985E+01,-0.986E+01] d Ewald =-0.9855566E+01-0.978E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001982 1 .order -0.001857 -0.002389 -0.001326 (g-gl).g = 0.761E-02 g.g = 0.792E-02 gl.gl = 0.774E-02 g(Force) = 0.792E-02 g(Stress)= 0.000E+00 ortho =-0.325E-03 gamma = 0.98262 trial = 0.31443 opt step = 0.70694 (harmonic = 0.70694) maximal distance =0.00794763 next E = -680.678764 (d E = -0.00269) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2424522E-02 (-0.1187783E+00) number of electron 560.0000052 magnetization augmentation part 34.7883800 magnetization free energy = -0.671134737860E+03 energy without entropy= -0.671134737860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2389629E-02 (-0.2911785E-02) number of electron 560.0000052 magnetization augmentation part 34.7880632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 0.9190 free energy = -0.671137127489E+03 energy without entropy= -0.671137127489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1184793E-03 (-0.9440299E-04) number of electron 560.0000052 magnetization augmentation part 34.7882654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 1.1022 1.4435 free energy = -0.671137009010E+03 energy without entropy= -0.671137009010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3737486E-04 (-0.5819287E-04) number of electron 560.0000052 magnetization augmentation part 34.7882654 magnetization free energy = -0.671136971635E+03 energy without entropy= -0.671136971635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0804 2 -39.1534 3 -38.5006 4 -38.8306 5 -38.4846 6 -38.6699 7 -38.7997 8 -38.6324 9 -42.9040 10 -42.7151 11 -43.1749 12 -43.4296 13 -43.6957 14 -43.5297 15 -43.4324 16 -43.3693 17 -98.3415 18 -98.3277 19 -98.2846 20 -98.6030 21 -98.9618 22 -98.3239 23 -98.0278 24 -97.8442 25 -97.5275 26 -96.9702 27 -96.8366 28 -97.4006 29 -96.8254 30 -96.5680 31 -97.6522 32 -97.2137 33 -78.1360 34 -77.9715 35 -77.8620 36 -78.0686 37 -78.2342 38 -77.7438 39 -77.6446 40 -77.9620 41 -77.6227 42 -78.3664 43 -78.0825 44 -78.5681 45 -78.0243 46 -78.0551 47 -77.6753 48 -78.0082 49 -79.5372 50 -79.6583 51 -78.9619 52 -78.5267 53 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0.528E+02 0.187E+01 0.135E+02 0.369E-12 0.242E-12 -.190E-11 -.528E+02 -.212E+01 -.138E+02 -.326E-01 0.823E-01 0.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22583 8.30052 3.84609 0.005806 -0.012207 0.001141 5.32551 7.88612 6.44223 0.008768 0.006646 0.005495 5.64843 13.12988 5.96909 -0.008214 -0.014695 0.013494 5.73322 2.86091 6.58920 0.000072 0.011615 0.009661 0.09017 0.04056 6.20059 -0.002201 -0.000297 0.003170 3.79288 0.19731 3.58906 -0.000909 0.009291 0.004472 2.87233 4.86628 4.23127 -0.009010 0.007993 -0.006095 2.74936 10.96516 4.51518 0.002714 -0.022035 0.007491 8.98393 12.21938 4.74211 0.002550 0.004353 0.005919 8.87494 4.02079 5.10387 -0.002164 0.010919 -0.019699 1.90670 13.16542 1.48081 0.000662 -0.018033 0.018505 1.72297 2.87876 8.56124 0.018474 0.014812 -0.018626 1.66499 7.61294 1.49399 0.026262 0.009434 0.027457 2.20265 8.10341 8.07771 -0.004267 0.001101 0.005187 6.54624 4.96805 1.39491 0.027123 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0.014798 -0.018925 5.90579 0.03345 7.43006 -0.018549 0.002566 0.008582 4.36793 -0.12150 7.34608 -0.012615 0.002432 0.000015 ----------------------------------------------------------------------------------- total drift: -0.013967 -0.165128 -0.107833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6789237076 eV energy without entropy= -680.6789237076 energy(sigma->0) = -680.67892371 d Force = 0.5505587E-03[-0.554E-03, 0.166E-02] d Energy = 0.8634048E-03-0.313E-03 d Force =-0.1227835E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1227835E+02 0.212E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8337524E-04 (-0.6168974E-01) number of electron 560.0000055 magnetization augmentation part 34.7877941 magnetization free energy = -0.671136925634E+03 energy without entropy= -0.671136925634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1343319E-02 (-0.1636518E-02) number of electron 560.0000055 magnetization augmentation part 34.7881479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 free energy = -0.671138268954E+03 energy without entropy= -0.671138268954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9155148E-04 (-0.4568376E-04) number of electron 560.0000055 magnetization augmentation part 34.7881479 magnetization free energy = -0.671138177402E+03 energy without entropy= -0.671138177402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0798 2 -39.1533 3 -38.5008 4 -38.8318 5 -38.4850 6 -38.6703 7 -38.7996 8 -38.6325 9 -42.9038 10 -42.7152 11 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-0.013925 -0.014579 0.002813 5.39735 9.55206 0.03282 0.010047 0.022463 -0.002293 0.60433 1.28573 0.16982 0.005253 -0.000652 -0.002080 0.04626 14.35532 0.18186 0.007163 -0.008649 0.001699 2.20031 1.31462 0.27923 0.027107 0.011536 0.011357 1.25358 15.42168 0.15598 -0.001048 -0.001713 0.000364 7.38952 1.89181 4.38845 0.002300 0.005389 0.002619 7.52325 14.30430 3.87331 0.008866 -0.013522 -0.000141 7.03933 2.90350 3.23144 -0.003510 -0.000745 -0.002839 7.04321 13.14336 2.89902 -0.006785 0.014604 -0.019226 5.90520 0.03271 7.43000 -0.012456 0.002489 0.005191 4.36717 -0.12054 7.34686 -0.002407 0.006646 0.009616 ----------------------------------------------------------------------------------- total drift: 0.037726 -0.127383 -0.124654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6808480704 eV energy without entropy= -680.6808480704 energy(sigma->0) = -680.68084807 d Force = 0.1700490E-02[ 0.147E-02, 0.194E-02] d Energy = 0.1924363E-02-0.224E-03 d Force =-0.5968017E+01[-0.596E+01,-0.598E+01] d Ewald =-0.5968017E+01-0.461E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001924 1 .order -0.001700 -0.001935 -0.001466 (g-gl).g = 0.106E-01 g.g = 0.114E-01 gl.gl = 0.792E-02 g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho =-0.141E-02 gamma = 1.34221 trial = 0.20417 opt step = 0.81666 (harmonic = 0.84185) maximal distance =0.01297883 next E = -680.682913 (d E = -0.00399) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1228355E-01 (-0.5510475E+00) number of electron 560.0000059 magnetization augmentation part 34.7863386 magnetization free energy = -0.671125985404E+03 energy without entropy= -0.671125985404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1165263E-01 (-0.1394891E-01) number of electron 560.0000059 magnetization augmentation part 34.7879935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.671137638039E+03 energy without entropy= -0.671137638039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7099125E-03 (-0.3939096E-03) number of electron 560.0000059 magnetization augmentation part 34.7870529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 1.0411 1.5859 free energy = -0.671136928126E+03 energy without entropy= -0.671136928126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1542095E-03 (-0.3045343E-03) number of electron 560.0000059 magnetization augmentation part 34.7863462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.0100 0.9463 0.9463 free energy = -0.671136773917E+03 energy without entropy= -0.671136773917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2762170E-04 (-0.5308825E-04) number of electron 560.0000059 magnetization augmentation part 34.7863462 magnetization free energy = -0.671136746295E+03 energy without entropy= -0.671136746295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 315 3.6996 0.00000 316 3.7192 0.00000 317 3.7708 0.00000 318 3.7947 0.00000 319 3.8270 0.00000 320 3.8708 0.00000 321 3.9051 0.00000 322 3.9536 0.00000 323 3.9783 0.00000 324 4.0219 0.00000 325 4.0555 0.00000 326 4.0683 0.00000 327 4.0942 0.00000 328 4.1440 0.00000 329 4.1512 0.00000 330 4.2184 0.00000 331 4.2461 0.00000 332 4.2568 0.00000 333 4.2872 0.00000 334 4.3199 0.00000 335 4.3279 0.00000 336 4.3539 0.00000 337 4.3865 0.00000 338 4.4107 0.00000 339 4.4174 0.00000 340 4.4538 0.00000 341 4.4613 0.00000 342 4.4941 0.00000 343 4.5196 0.00000 344 4.5219 0.00000 345 4.5463 0.00000 346 4.5801 0.00000 347 4.6046 0.00000 348 4.6183 0.00000 349 4.6585 0.00000 350 4.6725 0.00000 351 4.7139 0.00000 352 4.7326 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8796 2.00000 2 -31.8121 2.00000 3 -31.5613 2.00000 4 -31.5366 2.00000 5 -31.3855 2.00000 6 -31.3640 2.00000 7 -31.2460 2.00000 8 -31.2238 2.00000 9 -27.3787 2.00000 10 -26.9873 2.00000 11 -26.7792 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6815582244 eV energy without entropy= -680.6815582244 energy(sigma->0) = -680.68155822 d Force = 0.7734920E-03[-0.285E-02, 0.440E-02] d Energy = 0.7101541E-03 0.633E-04 d Force =-0.1781224E+02[-0.177E+02,-0.179E+02] d Ewald =-0.1781223E+02-0.146E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2243777E-03 (-0.8592808E-01) number of electron 560.0000057 magnetization augmentation part 34.7873965 magnetization free energy = -0.671136549539E+03 energy without entropy= -0.671136549539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1842926E-02 (-0.2167409E-02) number of electron 560.0000057 magnetization augmentation part 34.7871482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.671138392465E+03 energy without entropy= -0.671138392465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9995943E-04 (-0.6154079E-04) number of electron 560.0000057 magnetization augmentation part 34.7871482 magnetization free energy = -0.671138292506E+03 energy without entropy= -0.671138292506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0794 2 -39.1561 3 -38.4954 4 -38.8361 5 -38.4864 6 -38.6728 7 -38.8029 8 -38.6290 9 -42.9017 10 -42.7163 11 -43.1779 12 -43.4358 13 -43.6823 14 -43.5394 15 -43.4311 16 -43.3634 17 -98.3389 18 -98.3287 19 -98.2908 20 -98.6120 21 -98.9543 22 -98.3437 23 -98.0284 24 -97.8418 25 -97.5307 26 -96.9677 27 -96.8368 28 -97.4085 29 -96.8281 30 -96.5645 31 -97.6523 32 -97.2098 33 -78.1188 34 -77.9757 35 -77.8622 36 -78.0786 37 -78.2248 38 -77.7273 39 -77.6559 40 -77.9572 41 -77.6440 42 -78.3853 43 -78.0984 44 -78.5642 45 -78.0166 46 -78.0719 47 -77.6757 48 -78.0289 49 -79.5287 50 -79.6502 51 -78.9587 52 -78.5337 53 -78.7293 54 -79.1721 55 -78.7658 56 -78.2840 57 -78.7012 58 -78.9649 59 -79.5005 60 -77.7420 61 -77.5303 62 -78.6441 63 -77.5089 64 -78.4043 65 -78.0685 66 -78.6738 67 -78.0915 68 -77.4561 69 -77.5304 70 -77.9713 71 -77.4517 72 -78.5465 73 -78.0270 74 -77.5590 75 -77.3968 76 -77.8514 77 -78.9431 78 -78.6564 79 -79.0640 80 -79.1517 81 -79.5518 82 -77.9182 83 -78.5199 84 -78.4940 85 -78.6433 86 -78.7930 87 -42.4835 88 -43.2143 89 -42.6929 90 -43.4262 91 -42.3832 92 -42.3623 93 -42.2878 94 -41.4357 95 -41.9306 96 -41.8870 97 -42.1018 98 -43.0855 99 -42.0372 100 -41.8899 101 -41.8475 102 -41.6924 103 -42.3259 104 -42.5705 105 -41.8124 106 -42.4279 107 -42.6967 108 -43.0404 109 -41.4607 110 -42.0197 111 -41.8792 112 -42.3222 113 -42.1201 114 -42.3374 115 -41.9005 116 -41.8850 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283 1.5551 0.00000 284 1.6386 0.00000 285 1.7601 0.00000 286 1.8726 0.00000 287 2.0425 0.00000 288 2.4255 0.00000 289 2.4459 0.00000 290 2.6522 0.00000 291 2.7379 0.00000 292 2.8262 0.00000 293 2.8793 0.00000 294 2.9091 0.00000 295 2.9498 0.00000 296 3.0078 0.00000 297 3.0600 0.00000 298 3.1238 0.00000 299 3.1747 0.00000 300 3.2103 0.00000 301 3.2242 0.00000 302 3.2508 0.00000 303 3.2836 0.00000 304 3.2975 0.00000 305 3.3681 0.00000 306 3.3923 0.00000 307 3.4131 0.00000 308 3.4882 0.00000 309 3.5246 0.00000 310 3.5697 0.00000 311 3.6020 0.00000 312 3.6234 0.00000 313 3.6312 0.00000 314 3.6602 0.00000 315 3.6992 0.00000 316 3.7185 0.00000 317 3.7699 0.00000 318 3.7954 0.00000 319 3.8268 0.00000 320 3.8692 0.00000 321 3.9043 0.00000 322 3.9516 0.00000 323 3.9774 0.00000 324 4.0231 0.00000 325 4.0552 0.00000 326 4.0677 0.00000 327 4.0932 0.00000 328 4.1428 0.00000 329 4.1504 0.00000 330 4.2173 0.00000 331 4.2460 0.00000 332 4.2568 0.00000 333 4.2859 0.00000 334 4.3191 0.00000 335 4.3276 0.00000 336 4.3543 0.00000 337 4.3853 0.00000 338 4.4085 0.00000 339 4.4169 0.00000 340 4.4539 0.00000 341 4.4600 0.00000 342 4.4966 0.00000 343 4.5190 0.00000 344 4.5228 0.00000 345 4.5488 0.00000 346 4.5790 0.00000 347 4.6051 0.00000 348 4.6173 0.00000 349 4.6569 0.00000 350 4.6717 0.00000 351 4.7125 0.00000 352 4.7334 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8793 2.00000 2 -31.8119 2.00000 3 -31.5616 2.00000 4 -31.5362 2.00000 5 -31.3855 2.00000 6 -31.3635 2.00000 7 -31.2464 2.00000 8 -31.2237 2.00000 9 -27.3764 2.00000 10 -26.9844 2.00000 11 -26.7783 2.00000 12 -26.6871 2.00000 13 -26.6653 2.00000 14 -26.6347 2.00000 15 -26.3546 2.00000 16 -26.2573 2.00000 17 -24.4109 2.00000 18 -24.1243 2.00000 19 -24.0868 2.00000 20 -24.0541 2.00000 21 -23.8808 2.00000 22 -23.7010 2.00000 23 -23.7000 2.00000 24 -23.6781 2.00000 25 -23.6406 2.00000 26 -23.5872 2.00000 27 -23.4061 2.00000 28 -23.3995 2.00000 29 -23.3614 2.00000 30 -23.3398 2.00000 31 -23.3193 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-0.002656 0.003113 7.38719 1.89233 4.38976 0.004704 0.006428 0.000626 7.52315 14.30507 3.87451 0.015569 -0.036924 -0.005471 7.03853 2.90424 3.23237 -0.004380 -0.001542 -0.012007 7.04281 13.14384 2.90062 -0.004561 0.015752 -0.016793 5.90412 0.03136 7.42988 0.000669 0.001232 -0.001613 4.36579 -0.11878 7.34829 0.018442 0.014436 0.027914 ----------------------------------------------------------------------------------- total drift: -0.016209 -0.061248 -0.151736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6822648822 eV energy without entropy= -680.6822648822 energy(sigma->0) = -680.68226488 d Force = 0.5256634E-03[-0.697E-04, 0.112E-02] d Energy = 0.7066578E-03-0.181E-03 d Force = 0.6988811E+01[ 0.700E+01, 0.698E+01] d Ewald = 0.6988809E+01 0.173E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1250662E-02 (-0.8895233E-01) number of electron 560.0000060 magnetization augmentation part 34.7857923 magnetization free energy = -0.671137141803E+03 energy without entropy= -0.671137141803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2116517E-02 (-0.2366091E-02) number of electron 560.0000060 magnetization augmentation part 34.7865762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.671139258319E+03 energy without entropy= -0.671139258319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1410479E-03 (-0.5992674E-04) number of electron 560.0000060 magnetization augmentation part 34.7862583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 1.0665 1.5242 free energy = -0.671139117271E+03 energy without entropy= -0.671139117271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2347722E-04 (-0.4535241E-04) number of electron 560.0000060 magnetization augmentation part 34.7862583 magnetization free energy = -0.671139093794E+03 energy without entropy= -0.671139093794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0798 2 -39.1559 3 -38.4988 4 -38.8369 5 -38.4861 6 -38.6736 7 -38.8044 8 -38.6325 9 -42.9014 10 -42.7150 11 -43.1783 12 -43.4351 13 -43.6866 14 -43.5378 15 -43.4269 16 -43.3674 17 -98.3419 18 -98.3297 19 -98.2913 20 -98.6132 21 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0.492E+01 0.184E+01 0.525E+01 0.980E-03 -.403E-03 0.236E-02 -.607E+02 0.935E+01 -.404E+02 0.675E+02 -.106E+02 0.362E+02 -.679E+01 0.124E+01 0.417E+01 -.734E-03 -.100E-03 0.104E-02 0.516E+02 0.174E+02 -.243E+02 -.574E+02 -.197E+02 0.196E+02 0.584E+01 0.235E+01 0.470E+01 0.738E-03 -.305E-03 0.364E-03 ----------------------------------------------------------------------------------------------- 0.527E+02 0.580E+00 0.124E+02 0.682E-12 -.945E-12 -.415E-11 -.527E+02 -.703E+00 -.127E+02 0.166E-01 0.210E-01 0.191E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22581 8.29754 3.84498 0.000870 -0.024267 0.007498 5.32565 7.88490 6.44169 0.015804 0.009512 0.000830 5.64473 13.12728 5.97060 -0.006027 -0.011292 0.013395 5.73322 2.86220 6.59558 0.004998 0.005315 0.010011 0.08963 0.04438 6.20144 -0.002591 -0.006623 0.005838 3.78927 0.20190 3.59141 0.000409 0.005253 0.006283 2.87591 4.86442 4.23182 -0.015595 0.001980 -0.000653 2.74610 10.96072 4.51046 0.012263 -0.018363 0.008348 8.98249 12.21980 4.74355 0.003261 0.022823 0.019304 8.87283 4.02135 5.10482 0.014244 0.019262 -0.026807 1.90535 13.16658 1.48746 -0.004777 -0.029947 0.027018 1.72619 2.88066 8.55841 0.016215 -0.007242 -0.003482 1.66476 7.61272 1.49871 0.031543 -0.029120 0.012706 2.20437 8.10383 8.07964 -0.028489 -0.005268 0.010782 6.54741 4.96809 1.39240 0.031161 -0.002455 0.011094 5.74699 12.85335 9.48060 -0.006822 -0.017358 0.012224 8.50520 13.42403 7.89311 -0.021003 0.011468 -0.012470 8.72893 2.62018 8.17455 0.038196 -0.027688 0.008808 4.17528 10.48205 8.17357 -0.005030 0.057957 0.007002 3.74105 5.35008 8.11836 -0.021666 -0.021686 0.004391 -0.07023 5.58368 2.16970 -0.027914 0.019036 -0.005291 0.20195 10.47863 1.96775 0.027292 0.015090 -0.015870 4.73042 3.04617 1.66765 -0.008461 0.017008 -0.023511 4.38238 13.05323 2.31297 -0.007218 -0.022880 0.019343 2.02779 7.97619 5.71224 0.000730 -0.008318 -0.008467 8.27660 8.65852 6.93232 -0.010932 0.008263 -0.011645 2.85681 14.52871 6.33379 0.005158 -0.001402 0.001435 2.69147 2.11368 6.43849 -0.007102 0.012450 0.006742 6.63563 0.04324 5.12990 -0.004921 -0.005531 -0.001639 0.61618 0.09594 3.12289 -0.003219 0.006382 -0.015866 5.89768 6.06308 3.48036 0.008146 0.003860 0.007522 5.31043 9.49734 3.55758 0.007868 -0.003137 0.008417 4.22278 11.86046 8.77723 0.011161 0.017600 -0.019428 4.67842 4.63839 8.99169 0.022312 -0.006771 0.018188 8.91821 12.07443 8.36786 -0.011230 -0.005088 0.026550 9.39662 3.89708 8.66601 0.012316 -0.016264 -0.030541 7.03891 13.63172 8.24531 0.001714 0.012592 0.022446 7.41953 2.39807 8.75861 -0.002049 0.022762 0.019505 9.28990 14.50653 8.48056 -0.001451 0.006548 0.016026 0.14555 1.56327 8.51155 0.000763 -0.015007 0.008703 5.22313 9.62456 8.77363 -0.002513 -0.003427 -0.017421 3.61997 6.80077 8.50017 -0.002959 -0.007005 0.007809 2.81644 9.90416 8.47831 0.017991 -0.006660 -0.018699 2.34779 4.75725 8.30403 0.013468 0.021075 -0.006396 8.58761 13.48060 6.39197 0.008836 -0.020811 -0.017306 8.63120 2.68038 6.67203 -0.004414 0.010281 -0.015102 4.35895 10.58678 6.70809 -0.002262 -0.000838 0.038960 4.14255 5.26959 6.69662 0.023711 0.001776 -0.003218 0.55657 7.23620 8.80730 0.014514 0.035457 -0.008003 2.89595 7.34732 -0.09420 0.018316 -0.013979 0.008806 7.34359 11.03145 5.26210 -0.010291 0.006681 0.012616 7.39972 5.16080 5.91113 -0.004468 -0.014512 -0.009854 2.26217 15.24179 9.28050 0.027074 -0.018485 0.007849 2.79715 1.73622 9.79147 -0.006109 0.028833 -0.006170 6.87886 11.30156 10.06580 0.003804 0.020871 -0.021431 7.20660 5.66018 8.44203 0.029773 -0.011107 -0.009178 0.50634 11.11068 6.15466 0.016814 -0.002935 0.009133 0.72723 5.14363 6.09894 0.004420 -0.031549 0.005313 3.23447 7.42695 2.76484 -0.004069 -0.020499 -0.007459 4.54379 4.45913 1.12624 -0.009023 0.003662 -0.014546 3.46658 11.90095 1.92847 -0.020605 0.002682 -0.019673 8.58437 4.69478 1.46153 -0.009861 -0.008606 -0.000082 8.58654 9.89079 1.43235 -0.003045 -0.010716 0.020413 1.35455 5.33259 1.84862 0.014586 -0.006137 0.004258 0.55897 11.74853 1.27264 0.006952 -0.018348 0.038158 9.30840 7.02247 1.69205 -0.002162 0.022090 -0.003351 1.36827 9.51701 1.85299 -0.029252 0.058145 -0.016152 4.16366 2.02000 0.80809 -0.023342 -0.027705 -0.018594 3.63838 14.25228 1.73190 -0.019250 -0.009141 0.001281 6.28780 2.96115 1.69795 0.015253 0.011014 -0.025823 5.73606 12.90673 1.77076 0.015922 0.026006 0.015514 9.27122 5.54418 3.63307 -0.000392 -0.031674 -0.014614 0.05892 10.76155 3.44460 -0.005108 -0.044690 -0.076062 4.25414 2.93854 3.06288 -0.026783 -0.022323 0.012065 4.38836 13.18627 3.78921 0.013941 0.004254 -0.018937 8.31511 1.45151 0.23093 0.005765 0.010096 -0.001717 4.81856 -1.51782 9.96441 -0.000573 0.006781 -0.009093 0.79179 2.90576 4.26648 0.014049 -0.000534 0.021746 1.05289 13.40689 4.04032 0.030681 -0.022267 0.008235 6.86763 6.67650 0.35285 -0.019956 0.009414 -0.017008 5.14129 8.76868 0.55316 -0.006910 0.016769 0.008792 1.44059 0.85253 -0.13208 0.017014 -0.003715 0.008477 1.01295 14.41549 0.26265 0.000995 0.004602 -0.003432 7.48518 2.84295 4.12183 -0.027314 0.009762 0.018538 7.71749 13.37926 3.60348 -0.010967 -0.007238 0.001295 5.08628 0.19151 7.95305 -0.011142 -0.008600 0.002931 -0.28336 7.51868 8.34528 0.013704 -0.015698 0.009890 0.54306 6.26604 8.91922 -0.005905 -0.008685 -0.006774 3.71856 7.90362 0.04726 -0.016112 -0.014876 0.011747 3.19829 6.42346 -0.19573 -0.020532 -0.008308 0.008127 6.65970 10.65447 4.64862 -0.006126 -0.003651 0.011506 6.72690 5.52396 5.29443 0.000422 -0.001299 -0.002244 7.52367 10.33638 5.95213 0.006758 0.009400 -0.005652 7.27138 5.44644 6.88014 0.002842 0.003195 -0.005416 2.45255 14.99942 8.32982 0.006199 0.018984 -0.009418 2.58955 0.75430 9.62624 0.012258 -0.014463 -0.008650 1.31252 14.98649 9.36216 -0.029351 -0.009244 -0.004355 3.76485 1.83315 9.82903 -0.012651 -0.011767 -0.005845 7.73846 11.38037 9.56859 -0.011631 -0.007147 0.009445 7.93482 5.06614 8.74497 -0.017128 0.023541 0.002109 6.40503 10.50022 9.69161 0.008124 0.003560 0.002266 6.37261 5.28496 8.82134 -0.013810 -0.000677 0.005351 0.24267 10.16103 6.18372 -0.001345 0.011316 -0.001456 0.84541 6.10240 5.91054 -0.000813 0.019146 -0.004206 0.26213 11.43347 7.06893 -0.004406 0.010091 -0.003658 1.21970 4.97571 6.93962 0.002051 0.009366 0.006448 3.68403 8.21223 3.17906 0.008770 -0.002240 0.001000 3.99370 6.81017 2.62883 -0.000852 0.007359 0.006655 7.65320 1.90158 0.80055 -0.002759 -0.007053 -0.002886 7.80388 1.12448 -0.52691 0.002953 0.024554 -0.010660 5.04335 -0.81437 9.26869 -0.003539 -0.003239 0.007011 3.82642 -1.49941 9.97337 -0.000771 -0.001500 -0.001555 1.42150 2.58756 4.97071 -0.019170 0.003146 -0.017192 1.72671 13.65193 4.73879 -0.020405 -0.013206 -0.033714 0.60850 2.09326 3.72098 -0.004514 0.004432 0.007845 0.75862 14.33077 3.72561 -0.020000 0.030198 -0.011763 6.25811 7.46569 0.39708 0.013625 -0.000224 0.004652 5.17997 9.07796 1.50653 -0.008509 -0.014710 -0.004154 7.76348 7.00973 0.60568 -0.001357 0.011651 0.005201 5.38977 9.55607 0.03475 0.003197 0.001262 0.008802 0.60475 1.28329 0.16864 0.001273 0.008958 0.003420 0.04771 14.35298 0.17788 0.000037 -0.015546 0.003937 2.20224 1.31315 0.27681 -0.011731 -0.006054 -0.005067 1.25356 15.41943 0.15540 0.008083 -0.002925 0.003991 7.38580 1.89275 4.39058 0.006187 0.004360 0.001693 7.52329 14.30506 3.87518 0.007683 0.000985 0.003870 7.03798 2.90468 3.23279 0.002074 -0.002150 -0.003073 7.04250 13.14435 2.90139 0.000530 0.020103 -0.010256 5.90345 0.03053 7.42979 -0.001430 0.002967 -0.002383 4.36517 -0.11749 7.34956 0.007040 0.009884 0.017797 ----------------------------------------------------------------------------------- total drift: 0.005578 -0.101789 -0.102586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6840676517 eV energy without entropy= -680.6840676517 energy(sigma->0) = -680.68406765 d Force = 0.1680460E-02[ 0.621E-03, 0.274E-02] d Energy = 0.1802769E-02-0.122E-03 d Force =-0.5848030E+01[-0.584E+01,-0.586E+01] d Ewald =-0.5848029E+01-0.406E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001803 1 .order -0.001680 -0.002740 -0.000621 (g-gl).g = 0.947E-02 g.g = 0.960E-02 gl.gl = 0.114E-01 g(Force) = 0.960E-02 g(Stress)= 0.000E+00 ortho = 0.289E-03 gamma = 0.83271 trial = 0.27849 opt step = 0.36002 (harmonic = 0.36002) maximal distance =0.00508328 next E = -680.684036 (d E = -0.00177) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2500815E-03 (-0.7641358E-02) number of electron 560.0000061 magnetization augmentation part 34.7855946 magnetization free energy = -0.671138867190E+03 energy without entropy= -0.671138867190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1723210E-03 (-0.2111064E-03) number of electron 560.0000061 magnetization augmentation part 34.7858489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 0.9748 free energy = -0.671139039511E+03 energy without entropy= -0.671139039511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1535528E-04 (-0.5895520E-05) number of electron 560.0000061 magnetization augmentation part 34.7858489 magnetization free energy = -0.671139024156E+03 energy without entropy= -0.671139024156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0801 2 -39.1559 3 -38.5000 4 -38.8375 5 -38.4861 6 -38.6742 7 -38.8053 8 -38.6337 9 -42.9013 10 -42.7146 11 -43.1782 12 -43.4350 13 -43.6878 14 -43.5377 15 -43.4253 16 -43.3691 17 -98.3426 18 -98.3299 19 -98.2922 20 -98.6143 21 -98.9565 22 -98.3436 23 -98.0308 24 -97.8410 25 -97.5326 26 -96.9675 27 -96.8409 28 -97.4095 29 -96.8266 30 -96.5624 31 -97.6513 32 -97.2101 33 -78.1278 34 -77.9852 35 -77.8658 36 -78.0791 37 -78.2269 38 -77.7429 39 -77.6568 40 -77.9537 41 -77.6424 42 -78.3894 43 -78.0884 44 -78.5615 45 -78.0211 46 -78.0620 47 -77.6875 48 -78.0285 49 -79.5269 50 -79.6555 51 -78.9598 52 -78.5353 53 -78.7248 54 -79.1666 55 -78.7688 56 -78.2858 57 -78.7032 58 -78.9634 59 -79.5044 60 -77.7449 61 -77.5366 62 -78.6325 63 -77.5114 64 -78.4191 65 -78.0561 66 -78.6733 67 -78.1049 68 -77.4596 69 -77.5370 70 -77.9660 71 -77.4313 72 -78.5515 73 -78.0306 74 -77.5629 75 -77.4014 76 -77.8513 77 -78.9467 78 -78.6601 79 -79.0677 80 -79.1452 81 -79.5398 82 -77.9148 83 -78.5185 84 -78.4906 85 -78.6389 86 -78.7965 87 -42.4745 88 -43.2158 89 -42.7112 90 -43.4269 91 -42.3846 92 -42.3698 93 -42.2906 94 -41.4347 95 -41.9118 96 -41.8829 97 -42.0845 98 -43.0757 99 -42.0388 100 -41.8799 101 -41.8495 102 -41.6955 103 -42.3235 104 -42.5697 105 -41.8158 106 -42.4280 107 -42.7059 108 -43.0426 109 -41.4595 110 -42.0216 111 -41.8838 112 -42.3354 113 -42.1258 114 -42.3176 115 -41.9121 116 -41.8919 117 -42.3497 118 -42.4386 119 -42.6011 120 -43.3241 121 -41.2963 122 -42.6139 123 -41.5680 124 -40.7943 125 -41.9180 126 -42.2170 127 -41.7232 128 -41.6250 129 -42.3978 130 -42.2484 E-fermi : -3.4858 XC(G=0): -4.1699 alpha+bet : -3.3226 Fermi energy: -3.4857721161 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8791 2.00000 2 -31.8126 2.00000 3 -31.5630 2.00000 4 -31.5387 2.00000 5 -31.3869 2.00000 6 -31.3682 2.00000 7 -31.2509 2.00000 8 -31.2234 2.00000 9 -27.3778 2.00000 10 -26.9911 2.00000 11 -26.7761 2.00000 12 -26.6876 2.00000 13 -26.6614 2.00000 14 -26.6374 2.00000 15 -26.3464 2.00000 16 -26.2610 2.00000 17 -24.4115 2.00000 18 -24.1269 2.00000 19 -24.0821 2.00000 20 -24.0504 2.00000 21 -23.8759 2.00000 22 -23.7022 2.00000 23 -23.6970 2.00000 24 -23.6693 2.00000 25 -23.6402 2.00000 26 -23.5855 2.00000 27 -23.4017 2.00000 28 -23.3991 2.00000 29 -23.3641 2.00000 30 -23.3498 2.00000 31 -23.3215 2.00000 32 -23.3027 2.00000 33 -23.1957 2.00000 34 -23.1624 2.00000 35 -23.1579 2.00000 36 -23.1284 2.00000 37 -23.1031 2.00000 38 -22.9126 2.00000 39 -22.9015 2.00000 40 -22.8579 2.00000 41 -22.7974 2.00000 42 -22.7596 2.00000 43 -22.6449 2.00000 44 -22.6013 2.00000 45 -22.5948 2.00000 46 -22.5733 2.00000 47 -22.5336 2.00000 48 -22.5013 2.00000 49 -22.4620 2.00000 50 -22.4576 2.00000 51 -22.4424 2.00000 52 -22.4305 2.00000 53 -22.4295 2.00000 54 -22.4249 2.00000 55 -22.3178 2.00000 56 -22.2998 2.00000 57 -22.2968 2.00000 58 -22.2827 2.00000 59 -22.2097 2.00000 60 -22.0489 2.00000 61 -21.8950 2.00000 62 -21.7799 2.00000 63 -17.3510 2.00000 64 -17.1666 2.00000 65 -17.0975 2.00000 66 -16.8855 2.00000 67 -16.6393 2.00000 68 -16.4589 2.00000 69 -16.4190 2.00000 70 -16.2246 2.00000 71 -15.4437 2.00000 72 -15.3745 2.00000 73 -15.3508 2.00000 74 -15.3302 2.00000 75 -15.3130 2.00000 76 -15.2501 2.00000 77 -15.1221 2.00000 78 -15.0896 2.00000 79 -15.0820 2.00000 80 -15.0629 2.00000 81 -15.0474 2.00000 82 -15.0269 2.00000 83 -14.9501 2.00000 84 -14.9174 2.00000 85 -14.8994 2.00000 86 -14.8795 2.00000 87 -14.8549 2.00000 88 -14.8487 2.00000 89 -14.8364 2.00000 90 -14.7829 2.00000 91 -14.7639 2.00000 92 -14.7617 2.00000 93 -14.7104 2.00000 94 -14.6883 2.00000 95 -13.0427 2.00000 96 -12.9233 2.00000 97 -12.6543 2.00000 98 -12.6329 2.00000 99 -12.5039 2.00000 100 -12.3687 2.00000 101 -12.1891 2.00000 102 -12.1368 2.00000 103 -11.9874 2.00000 104 -11.8228 2.00000 105 -11.8055 2.00000 106 -11.7631 2.00000 107 -11.7138 2.00000 108 -11.6661 2.00000 109 -11.5647 2.00000 110 -11.5633 2.00000 111 -11.4498 2.00000 112 -11.3682 2.00000 113 -11.2594 2.00000 114 -11.2301 2.00000 115 -11.1529 2.00000 116 -11.0667 2.00000 117 -11.0215 2.00000 118 -11.0043 2.00000 119 -10.9754 2.00000 120 -10.9477 2.00000 121 -10.9114 2.00000 122 -10.8007 2.00000 123 -10.7656 2.00000 124 -10.6074 2.00000 125 -10.5501 2.00000 126 -10.4624 2.00000 127 -10.3656 2.00000 128 -10.3349 2.00000 129 -10.2832 2.00000 130 -10.2451 2.00000 131 -10.1395 2.00000 132 -10.0548 2.00000 133 -10.0406 2.00000 134 -9.9781 2.00000 135 -9.9418 2.00000 136 -9.8384 2.00000 137 -9.7809 2.00000 138 -9.6773 2.00000 139 -9.6585 2.00000 140 -9.5690 2.00000 141 -9.4710 2.00000 142 -9.4582 2.00000 143 -9.3647 2.00000 144 -9.3480 2.00000 145 -9.3332 2.00000 146 -9.3090 2.00000 147 -9.2746 2.00000 148 -9.2542 2.00000 149 -9.1646 2.00000 150 -9.0949 2.00000 151 -9.0875 2.00000 152 -9.0407 2.00000 153 -9.0339 2.00000 154 -8.9124 2.00000 155 -8.8720 2.00000 156 -8.8349 2.00000 157 -8.7421 2.00000 158 -8.5861 2.00000 159 -8.5343 2.00000 160 -8.4583 2.00000 161 -8.2768 2.00000 162 -8.2051 2.00000 163 -8.1736 2.00000 164 -8.0896 2.00000 165 -8.0684 2.00000 166 -7.8308 2.00000 167 -7.7380 2.00000 168 -7.6626 2.00000 169 -7.5144 2.00000 170 -7.4925 2.00000 171 -7.3944 2.00000 172 -7.2289 2.00000 173 -7.1657 2.00000 174 -7.1489 2.00000 175 -7.0911 2.00000 176 -7.0556 2.00000 177 -7.0238 2.00000 178 -6.9971 2.00000 179 -6.9788 2.00000 180 -6.9167 2.00000 181 -6.8858 2.00000 182 -6.8765 2.00000 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-.243E+02 -.575E+02 -.197E+02 0.196E+02 0.584E+01 0.235E+01 0.470E+01 -.628E-04 -.734E-03 -.339E-03 ----------------------------------------------------------------------------------------------- 0.527E+02 0.458E+00 0.123E+02 0.639E-13 -.419E-12 -.253E-11 -.526E+02 -.529E+00 -.126E+02 -.260E-01 -.156E-01 0.197E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22582 8.29723 3.84491 -0.000301 -0.023711 0.007244 5.32570 7.88483 6.44164 0.015816 0.009008 0.000334 5.64440 13.12702 5.97077 -0.005912 -0.010357 0.013485 5.73323 2.86232 6.59615 0.005756 0.005626 0.010212 0.08958 0.04468 6.20153 -0.002336 -0.006343 0.005638 3.78897 0.20230 3.59162 0.001169 0.005178 0.006203 2.87617 4.86428 4.23185 -0.016844 0.001782 0.000151 2.74586 10.96029 4.51009 0.011322 -0.018303 0.007807 8.98238 12.21989 4.74374 0.002725 0.022914 0.017797 8.87269 4.02146 5.10482 0.014233 0.018605 -0.026272 1.90525 13.16659 1.48811 -0.007783 -0.029129 0.025852 1.72653 2.88081 8.55815 0.014634 -0.008029 -0.004160 1.66483 7.61263 1.49916 0.031333 -0.029342 0.011043 2.20443 8.10384 8.07982 -0.028221 -0.004922 0.010989 6.54760 4.96808 1.39223 0.031506 -0.003269 0.010778 5.74692 12.85331 9.48037 -0.006809 -0.015603 0.012862 8.50519 13.42422 7.89310 -0.020151 0.018570 -0.009655 8.72892 2.62051 8.17489 0.062715 -0.023048 -0.009716 4.17537 10.48216 8.17320 -0.016018 0.041394 0.015833 3.74127 5.35013 8.11839 -0.032260 -0.021738 -0.006092 -0.06997 5.58352 2.16976 -0.054064 0.014396 -0.015604 0.20215 10.47813 1.96825 0.025722 0.034433 -0.019047 4.73042 3.04629 1.66736 -0.001588 0.017948 -0.026307 4.38200 13.05331 2.31319 0.022254 -0.025929 0.008372 2.02769 7.97608 5.71248 0.000037 -0.008961 -0.008108 8.27656 8.65846 6.93234 -0.011065 0.007811 -0.011772 2.85650 14.52858 6.33353 0.003101 -0.002505 -0.000234 2.69163 2.11375 6.43811 -0.006468 0.012590 0.004472 6.63533 0.04355 5.13029 -0.006797 -0.004447 0.000569 0.61579 0.09600 3.12299 -0.004869 0.006834 -0.015624 5.89768 6.06286 3.48030 0.007582 0.002157 0.006573 5.31061 9.49732 3.55764 0.008480 -0.003536 0.008326 4.22288 11.86061 8.77637 0.006152 0.028934 -0.021834 4.67831 4.63836 8.99163 0.032749 -0.006658 0.026562 8.91816 12.07478 8.36798 -0.012731 -0.007453 0.031005 9.39670 3.89767 8.66598 0.012233 -0.018864 -0.028096 7.03882 13.63197 8.24526 0.001387 0.016952 0.021186 7.41996 2.39859 8.75893 -0.010738 0.026659 0.027962 9.28991 14.50683 8.48075 -0.006017 0.003822 0.014105 0.14580 1.56353 8.51170 -0.007679 -0.011294 0.008330 5.22319 9.62469 8.77343 -0.005669 0.001508 -0.020264 3.62004 6.80070 8.50019 -0.000654 -0.005731 0.007978 2.81642 9.90420 8.47863 0.022490 -0.003004 -0.021279 2.34792 4.75737 8.30382 0.012594 0.022490 -0.003605 8.58754 13.48072 6.39195 0.008409 -0.018059 -0.016972 8.63114 2.68062 6.67208 -0.001586 0.013096 -0.006693 4.35858 10.58602 6.70778 -0.004929 -0.000596 0.030717 4.14281 5.26959 6.69655 0.027543 0.002356 -0.001315 0.55675 7.23594 8.80726 0.011635 0.033940 -0.010740 2.89561 7.34710 -0.09420 0.001792 -0.028256 0.007592 7.34349 11.03155 5.26221 -0.011687 0.008798 0.013481 7.39965 5.16091 5.91109 -0.003340 -0.013252 -0.005444 2.26247 15.24171 9.28034 0.018875 -0.024085 -0.004516 2.79738 1.73590 9.79083 0.005148 0.024047 -0.011789 6.87880 11.30158 10.06590 0.002850 0.021987 -0.020700 7.20637 5.66042 8.44206 0.033728 -0.015778 -0.007195 0.50646 11.11078 6.15474 0.015563 -0.004422 0.011245 0.72726 5.14356 6.09897 0.004268 -0.031121 0.004534 3.23479 7.42669 2.76490 -0.002934 -0.023337 -0.008926 4.54412 4.45944 1.12559 -0.002969 0.003164 -0.018761 3.46672 11.90094 1.92813 -0.020673 0.003163 -0.019801 8.58431 4.69452 1.46147 -0.002550 -0.005881 0.003589 8.58707 9.89020 1.43242 0.002603 -0.019149 0.022890 1.35452 5.33215 1.84871 0.019471 -0.009008 0.006124 0.55927 11.74815 1.27305 0.008808 -0.029726 0.047927 9.30844 7.02228 1.69194 -0.001423 0.017470 -0.002287 1.36856 9.51667 1.85379 -0.023332 0.051535 0.002092 4.16385 2.02001 0.80775 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1.21995 4.97581 6.93954 0.002107 0.008430 0.007293 3.68390 8.21192 3.17941 0.012464 -0.001158 0.001440 3.99389 6.80966 2.62902 -0.000020 0.010049 0.007238 7.65357 1.90120 0.80048 -0.005640 -0.006328 -0.002466 7.80443 1.12564 -0.52800 0.002190 0.024772 -0.009730 5.04354 -0.81431 9.26894 -0.006428 -0.002678 0.006240 3.82655 -1.49951 9.97367 -0.009752 0.000428 -0.003358 1.42126 2.58762 4.97041 -0.017461 0.001825 -0.015476 1.72689 13.65188 4.73828 -0.029048 -0.016748 -0.043018 0.60811 2.09359 3.72083 -0.005808 -0.000567 0.004497 0.75841 14.33083 3.72552 -0.022126 0.032839 -0.014566 6.25809 7.46602 0.39693 0.013644 0.001144 0.004853 5.17968 9.07790 1.50682 -0.009184 -0.016952 -0.011732 7.76357 7.00955 0.60582 -0.003920 0.013348 0.004030 5.38893 9.55657 0.03496 0.001717 -0.003357 0.011135 0.60478 1.28304 0.16852 0.003005 0.008293 0.002603 0.04791 14.35268 0.17744 -0.003860 -0.016586 0.004004 2.20246 1.31298 0.27653 -0.015664 -0.008082 -0.007030 1.25357 15.41917 0.15534 0.008588 -0.003337 0.004136 7.38540 1.89287 4.39082 0.006564 0.003643 0.001957 7.52333 14.30505 3.87538 0.005577 0.011232 0.006031 7.03781 2.90481 3.23291 0.003725 -0.002347 -0.001065 7.04241 13.14449 2.90162 0.001149 0.021365 -0.008923 5.90326 0.03029 7.42976 -0.002624 0.003364 -0.002580 4.36499 -0.11712 7.34993 0.003883 0.008593 0.015244 ----------------------------------------------------------------------------------- total drift: 0.034576 -0.086764 -0.066535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6842906902 eV energy without entropy= -680.6842906902 energy(sigma->0) = -680.68429069 d Force = 0.1733606E-03[ 0.165E-03, 0.182E-03] d Energy = 0.2230386E-03-0.497E-04 d Force =-0.1708344E+01[-0.171E+01,-0.171E+01] d Ewald =-0.1708344E+01-0.779E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1127906E-02 (-0.2985622E-01) number of electron 560.0000062 magnetization augmentation part 34.7848465 magnetization free energy = -0.671137911605E+03 energy without entropy= -0.671137911605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6175586E-03 (-0.7441907E-03) number of electron 560.0000062 magnetization augmentation part 34.7853009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 0.9903 free energy = -0.671138529164E+03 energy without entropy= -0.671138529164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3043540E-04 (-0.2291226E-04) number of electron 560.0000062 magnetization augmentation part 34.7853009 magnetization free energy = -0.671138498729E+03 energy without entropy= -0.671138498729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0804 2 -39.1559 3 -38.5017 4 -38.8383 5 -38.4861 6 -38.6749 7 -38.8067 8 -38.6355 9 -42.9010 10 -42.7139 11 -43.1782 12 -43.4350 13 -43.6897 14 -43.5374 15 -43.4226 16 -43.3717 17 -98.3441 18 -98.3305 19 -98.2936 20 -98.6155 21 -98.9571 22 -98.3449 23 -98.0316 24 -97.8403 25 -97.5337 26 -96.9675 27 -96.8427 28 -97.4102 29 -96.8261 30 -96.5612 31 -97.6508 32 -97.2100 33 -78.1331 34 -77.9898 35 -77.8678 36 -78.0790 37 -78.2279 38 -77.7501 39 -77.6573 40 -77.9527 41 -77.6421 42 -78.3912 43 -78.0840 44 -78.5606 45 -78.0234 46 -78.0576 47 -77.6927 48 -78.0283 49 -79.5260 50 -79.6571 51 -78.9601 52 -78.5361 53 -78.7229 54 -79.1648 55 -78.7705 56 -78.2864 57 -78.7043 58 -78.9627 59 -79.5063 60 -77.7459 61 -77.5397 62 -78.6268 63 -77.5132 64 -78.4255 65 -78.0513 66 -78.6735 67 -78.1111 68 -77.4613 69 -77.5397 70 -77.9635 71 -77.4222 72 -78.5536 73 -78.0319 74 -77.5648 75 -77.4028 76 -77.8510 77 -78.9482 78 -78.6615 79 -79.0689 80 -79.1425 81 -79.5345 82 -77.9134 83 -78.5176 84 -78.4892 85 -78.6370 86 -78.7981 87 -42.4704 88 -43.2149 89 -42.7206 90 -43.4264 91 -42.3851 92 -42.3736 93 -42.2919 94 -41.4344 95 -41.9027 96 -41.8804 97 -42.0765 98 -43.0704 99 -42.0403 100 -41.8759 101 -41.8509 102 -41.6960 103 -42.3227 104 -42.5686 105 -41.8175 106 -42.4279 107 -42.7102 108 -43.0432 109 -41.4597 110 -42.0217 111 -41.8863 112 -42.3420 113 -42.1292 114 -42.3092 115 -41.9170 116 -41.8942 117 -42.3478 118 -42.4306 119 -42.5978 120 -43.3167 121 -41.2934 122 -42.6145 123 -41.5650 124 -40.7935 125 -41.9170 126 -42.2230 127 -41.7193 128 -41.6186 129 -42.3979 130 -42.2533 E-fermi : -3.4855 XC(G=0): -4.1706 alpha+bet : -3.3226 Fermi energy: -3.4855254792 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8792 2.00000 2 -31.8129 2.00000 3 -31.5639 2.00000 4 -31.5401 2.00000 5 -31.3876 2.00000 6 -31.3700 2.00000 7 -31.2526 2.00000 8 -31.2234 2.00000 9 -27.3782 2.00000 10 -26.9943 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-.848E+02 0.414E+02 -.126E+02 0.925E+02 -.392E+02 0.148E+01 -.759E+01 -.227E+01 -.108E-02 0.112E-02 0.180E-02 0.184E+02 0.155E+02 0.109E+03 -.217E+02 -.151E+02 -.116E+03 0.335E+01 -.530E+00 0.665E+01 -.107E-02 -.544E-03 0.106E-02 0.253E+02 0.326E+01 0.131E+03 -.302E+02 -.506E+01 -.136E+03 0.491E+01 0.184E+01 0.523E+01 0.104E-02 -.126E-02 0.126E-02 -.607E+02 0.941E+01 -.404E+02 0.675E+02 -.106E+02 0.362E+02 -.679E+01 0.124E+01 0.417E+01 -.301E-03 -.150E-04 0.121E-02 0.517E+02 0.174E+02 -.243E+02 -.576E+02 -.197E+02 0.196E+02 0.585E+01 0.235E+01 0.470E+01 -.123E-03 -.107E-02 -.600E-03 ----------------------------------------------------------------------------------------------- 0.525E+02 0.175E+00 0.122E+02 0.810E-12 -.508E-12 0.746E-13 -.524E+02 -.266E+00 -.126E+02 -.431E-01 -.222E-01 0.281E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22583 8.29660 3.84475 -0.000776 -0.021937 0.009403 5.32581 7.88467 6.44155 0.016210 0.008795 0.000118 5.64373 13.12651 5.97111 -0.002836 -0.006454 0.010617 5.73325 2.86258 6.59731 0.006598 0.004212 0.006637 0.08947 0.04528 6.20171 -0.002504 -0.007685 0.004817 3.78837 0.20311 3.59205 0.002967 0.003925 0.003645 2.87669 4.86399 4.23192 -0.019283 0.001183 0.002351 2.74537 10.95943 4.50934 0.012248 -0.017067 0.007254 8.98217 12.22009 4.74412 0.002637 0.024179 0.016239 8.87240 4.02167 5.10481 0.014916 0.017991 -0.024621 1.90506 13.16659 1.48942 -0.013355 -0.029058 0.024619 1.72721 2.88110 8.55763 0.012377 -0.009019 -0.004861 1.66497 7.61244 1.50005 0.029461 -0.030987 0.007421 2.20455 8.10387 8.08020 -0.026459 -0.002820 0.011107 6.54796 4.96805 1.39188 0.033093 -0.001511 0.009464 5.74677 12.85323 9.47991 -0.006865 -0.012028 0.014561 8.50517 13.42458 7.89309 -0.018823 0.037265 -0.003091 8.72888 2.62118 8.17557 0.116333 -0.011990 -0.044922 4.17555 10.48239 8.17245 -0.036797 0.010388 0.032148 3.74172 5.35023 8.11845 -0.051464 -0.021290 -0.028057 -0.06944 5.58319 2.16989 -0.101248 0.003124 -0.038452 0.20255 10.47712 1.96923 0.023867 0.069505 -0.016592 4.73040 3.04651 1.66678 0.011948 0.024612 -0.032590 4.38123 13.05345 2.31364 0.077617 -0.029829 -0.011615 2.02749 7.97584 5.71295 0.000835 -0.008397 -0.010804 8.27648 8.65834 6.93239 -0.010057 0.008633 -0.011723 2.85588 14.52830 6.33301 0.002725 -0.002899 -0.000485 2.69195 2.11387 6.43735 -0.006765 0.012623 0.005070 6.63474 0.04419 5.13106 -0.006817 -0.005951 0.000506 0.61503 0.09613 3.12320 -0.003801 0.007518 -0.015927 5.89767 6.06242 3.48016 0.007120 0.003161 0.006785 5.31097 9.49727 3.55774 0.007358 -0.003591 0.007886 4.22307 11.86092 8.77463 0.005230 0.033332 -0.019588 4.67808 4.63832 8.99152 0.047033 -0.016104 0.039011 8.91806 12.07546 8.36821 -0.011086 -0.013053 0.032841 9.39686 3.89885 8.66592 0.012246 -0.039787 -0.028486 7.03864 13.63246 8.24514 0.005389 0.015330 0.017991 7.42081 2.39963 8.75958 -0.046370 0.014825 0.042500 9.28993 14.50744 8.48112 -0.017184 -0.011280 0.004495 0.14630 1.56404 8.51199 -0.015894 0.003477 0.007948 5.22331 9.62494 8.77301 -0.002277 0.004922 -0.018445 3.62018 6.80054 8.50022 0.002989 0.000705 0.009486 2.81638 9.90427 8.47927 0.036154 0.005423 -0.024011 2.34820 4.75761 8.30340 0.014221 0.021832 -0.004720 8.58741 13.48095 6.39191 0.010107 -0.015080 -0.013999 8.63103 2.68110 6.67217 0.001924 0.006604 0.010571 4.35785 10.58452 6.70715 -0.001233 0.013111 0.021485 4.14333 5.26959 6.69641 0.026629 0.007170 0.005936 0.55712 7.23541 8.80718 -0.004120 0.036462 -0.011193 2.89493 7.34666 -0.09421 -0.020266 -0.046949 0.012606 7.34329 11.03176 5.26242 -0.009156 0.005335 0.013967 7.39950 5.16114 5.91101 0.001871 -0.012729 0.006118 2.26307 15.24153 9.28001 -0.000874 -0.037808 -0.033798 2.79783 1.73526 9.78953 0.029436 0.031602 -0.010338 6.87867 11.30162 10.06609 0.002611 0.025236 -0.021551 7.20591 5.66089 8.44213 0.039187 -0.024491 -0.000661 0.50672 11.11097 6.15489 0.014723 -0.006656 0.012440 0.72731 5.14340 6.09904 0.004565 -0.027835 0.000211 3.23544 7.42616 2.76500 -0.010808 -0.031686 -0.015474 4.54477 4.46007 1.12429 -0.006185 -0.011612 -0.009309 3.46701 11.90091 1.92745 -0.028718 0.001490 -0.018948 8.58419 4.69400 1.46137 0.010557 0.017995 0.018293 8.58813 9.88902 1.43254 -0.002262 -0.025628 0.025566 1.35445 5.33126 1.84889 0.032654 -0.003468 0.008824 0.55989 11.74738 1.27388 0.004813 -0.044346 0.057377 9.30854 7.02191 1.69172 0.004486 0.014614 0.000187 1.36915 9.51601 1.85540 -0.019615 0.048419 0.004525 4.16422 2.02003 0.80708 -0.021022 -0.019968 -0.021082 3.63824 14.25291 1.73365 -0.037031 0.000303 0.002363 6.28855 2.96118 1.69781 -0.008960 0.015816 -0.027906 5.73634 12.90813 1.77223 -0.011639 0.035556 0.021785 9.27038 5.54409 3.63265 0.007541 -0.038971 0.004863 0.05761 10.76177 3.44629 -0.001836 -0.060373 -0.093686 4.25338 2.93903 3.06185 -0.023495 -0.012353 0.009089 4.38826 13.18499 3.78920 -0.001413 0.007579 0.013211 8.31572 1.45094 0.23001 0.005404 0.004940 -0.005735 4.81822 -1.51755 9.96474 0.033225 -0.004861 -0.002350 0.79120 2.90600 4.26595 0.010383 0.020517 0.026301 1.05244 13.40679 4.03805 0.074823 -0.026135 0.052062 6.86739 6.67743 0.35268 -0.013423 0.002604 -0.014190 5.13961 8.76901 0.55321 -0.005318 0.039605 0.023144 1.44086 0.85185 -0.13261 0.023159 -0.002188 0.010226 1.01314 14.41477 0.26315 0.012311 0.001515 0.000800 7.48533 2.84302 4.12219 -0.036661 0.010686 0.007385 7.71761 13.38012 3.60421 -0.011107 -0.062755 -0.017204 5.08614 0.19162 7.95356 0.006126 -0.004733 0.004282 -0.28343 7.51878 8.34575 0.029533 -0.022224 0.016364 0.54326 6.26517 8.91867 -0.006242 -0.006717 -0.008302 3.71590 7.90313 0.04710 0.022957 0.007729 0.015211 3.19770 6.42243 -0.19234 -0.019431 -0.002819 0.004876 6.65982 10.65490 4.64849 -0.007620 -0.004986 0.009211 6.72596 5.52321 5.29505 -0.009524 0.004765 -0.013438 7.52352 10.33630 5.95184 0.007688 0.006673 -0.002889 7.27133 5.44727 6.88007 0.003132 -0.000846 -0.010502 2.45240 14.99745 8.32839 0.004949 0.031076 0.026634 2.59143 0.75302 9.62409 0.008348 -0.014168 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-0.011398 -0.002334 0.75800 14.33095 3.72535 -0.025577 0.038957 -0.018756 6.25805 7.46668 0.39665 0.014511 0.003605 0.005760 5.17911 9.07779 1.50739 -0.009565 -0.021409 -0.027049 7.76376 7.00920 0.60610 -0.009188 0.016515 0.001954 5.38726 9.55756 0.03538 -0.000890 -0.014044 0.017604 0.60484 1.28254 0.16828 0.007192 0.007618 0.001514 0.04830 14.35209 0.17657 -0.010952 -0.017879 0.003812 2.20290 1.31265 0.27599 -0.023127 -0.011359 -0.010224 1.25360 15.41865 0.15523 0.010029 -0.003530 0.004722 7.38459 1.89311 4.39130 0.007648 0.002511 0.002618 7.52342 14.30504 3.87577 0.001244 0.033344 0.011524 7.03749 2.90507 3.23316 0.007628 -0.002497 0.003776 7.04222 13.14479 2.90207 0.003968 0.024137 -0.005044 5.90287 0.02981 7.42970 -0.003720 0.004383 -0.002972 4.36463 -0.11636 7.35067 -0.002358 0.006225 0.009695 ----------------------------------------------------------------------------------- total drift: 0.022663 -0.112833 -0.044778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6843499151 eV energy without entropy= -680.6843499151 energy(sigma->0) = -680.68434992 d Force = 0.4030727E-04[-0.249E-03, 0.330E-03] d Energy = 0.5922491E-04-0.189E-04 d Force =-0.3411525E+01[-0.341E+01,-0.341E+01] d Ewald =-0.3411525E+01-0.935E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1776285E-02 (-0.1170121E+00) number of electron 560.0000067 magnetization augmentation part 34.7846415 magnetization free energy = -0.671136752879E+03 energy without entropy= -0.671136752879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2431267E-02 (-0.2787239E-02) number of electron 560.0000067 magnetization augmentation part 34.7854249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 0.9122 free energy = -0.671139184147E+03 energy without entropy= -0.671139184147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1058533E-03 (-0.7518660E-04) number of electron 560.0000067 magnetization augmentation part 34.7851493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 1.0982 1.5962 free energy = -0.671139078294E+03 energy without entropy= -0.671139078294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2763051E-04 (-0.5346524E-04) number of electron 560.0000067 magnetization augmentation part 34.7851493 magnetization free energy = -0.671139050663E+03 energy without entropy= -0.671139050663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0796 2 -39.1540 3 -38.5044 4 -38.8371 5 -38.4886 6 -38.6751 7 -38.8077 8 -38.6382 9 -42.9028 10 -42.7127 11 -43.1775 12 -43.4403 13 -43.6916 14 -43.5387 15 -43.4216 16 -43.3766 17 -98.3486 18 -98.3302 19 -98.2945 20 -98.6174 21 -98.9604 22 -98.3412 23 -98.0359 24 -97.8388 25 -97.5365 26 -96.9657 27 -96.8421 28 -97.4124 29 -96.8267 30 -96.5639 31 -97.6513 32 -97.2097 33 -78.1432 34 -77.9858 35 -77.8701 36 -78.0736 37 -78.2300 38 -77.7422 39 -77.6586 40 -77.9635 41 -77.6425 42 -78.3913 43 -78.0849 44 -78.5733 45 -78.0301 46 -78.0577 47 -77.6886 48 -78.0277 49 -79.5284 50 -79.6560 51 -78.9590 52 -78.5366 53 -78.7247 54 -79.1667 55 -78.7736 56 -78.2839 57 -78.7069 58 -78.9620 59 -79.5111 60 -77.7447 61 -77.5386 62 -78.6327 63 -77.5073 64 -78.4198 65 -78.0672 66 -78.6806 67 -78.1048 68 -77.4587 69 -77.5340 70 -77.9639 71 -77.4280 72 -78.5572 73 -78.0240 74 -77.5712 75 -77.4006 76 -77.8513 77 -78.9492 78 -78.6635 79 -79.0705 80 -79.1426 81 -79.5294 82 -77.9108 83 -78.5152 84 -78.4889 85 -78.6360 86 -78.7986 87 -42.4761 88 -43.2072 89 -42.7278 90 -43.4312 91 -42.3837 92 -42.3743 93 -42.2942 94 -41.4346 95 -41.8999 96 -41.8701 97 -42.0682 98 -43.0746 99 -42.0478 100 -41.8851 101 -41.8522 102 -41.6870 103 -42.3264 104 -42.5588 105 -41.8210 106 -42.4297 107 -42.7110 108 -43.0476 109 -41.4628 110 -42.0219 111 -41.8917 112 -42.3425 113 -42.1435 114 -42.3246 115 -41.9192 116 -41.8821 117 -42.3488 118 -42.4283 119 -42.5924 120 -43.3123 121 -41.2868 122 -42.6114 123 -41.5687 124 -40.7932 125 -41.9162 126 -42.2167 127 -41.7180 128 -41.6175 129 -42.3979 130 -42.2622 E-fermi : -3.4851 XC(G=0): -4.1713 alpha+bet : -3.3226 Fermi energy: -3.4850894854 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22585 8.29507 3.84461 -0.002108 -0.019441 0.011916 5.32628 7.88452 6.44138 0.017329 0.008301 0.000939 5.64241 13.12544 5.97193 -0.004002 -0.008355 0.009551 5.73338 2.86314 6.59959 0.010474 0.003529 0.009554 0.08924 0.04628 6.20212 -0.003404 -0.004362 0.004154 3.78728 0.20471 3.59292 0.000122 0.004969 0.003305 2.87737 4.86346 4.23208 -0.018767 -0.002045 0.003287 2.74464 10.95753 4.50803 0.011833 -0.017079 0.007855 8.98180 12.22084 4.74511 0.006431 0.011700 0.006323 8.87209 4.02236 5.10442 0.013076 0.015558 -0.018284 1.90448 13.16615 1.49229 -0.016645 -0.021645 0.018498 1.72869 2.88152 8.55658 0.011702 -0.010737 -0.005273 1.66570 7.61161 1.50185 0.024213 -0.029018 0.003106 2.20436 8.10388 8.08109 -0.015503 0.001380 0.010626 6.54918 4.96798 1.39137 0.024563 0.002706 0.004206 5.74639 12.85289 9.47927 -0.002454 -0.003453 0.017720 8.50483 13.42586 7.89301 -0.006995 0.013054 0.014464 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9.97530 -0.024417 0.008925 -0.011973 1.41966 2.58794 4.96849 0.008625 -0.011242 0.012977 1.72719 13.65122 4.73440 -0.019544 -0.017141 -0.035657 0.60576 2.09535 3.71989 -0.006217 -0.011087 -0.001355 0.75680 14.33179 3.72473 -0.013529 0.008119 -0.011261 6.25821 7.46798 0.39620 0.008889 0.012018 0.007260 5.17787 9.07724 1.50806 -0.009039 -0.016615 -0.024250 7.76398 7.00881 0.60665 -0.026112 0.019326 -0.005187 5.38407 9.55923 0.03646 -0.000418 -0.011327 0.017897 0.60508 1.28170 0.16784 0.023538 0.000193 -0.004662 0.04886 14.35068 0.17497 -0.005972 -0.017491 0.004368 2.20337 1.31183 0.27480 -0.008537 -0.002058 -0.001691 1.25380 15.41761 0.15509 0.012640 -0.002480 0.006031 7.38317 1.89360 4.39225 0.008519 0.001066 0.003243 7.52360 14.30555 3.87670 0.005679 0.015356 0.006165 7.03699 2.90553 3.23368 0.010455 -0.003637 0.007100 7.04194 13.14574 2.90284 0.000305 0.020680 -0.008801 5.90207 0.02896 7.42955 -0.002498 0.005217 -0.004815 4.36391 -0.11483 7.35222 -0.014774 0.000426 -0.001591 ----------------------------------------------------------------------------------- total drift: -0.000004 -0.095470 -0.032680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6860946132 eV energy without entropy= -680.6860946132 energy(sigma->0) = -680.68609461 d Force = 0.1423183E-02[ 0.456E-03, 0.239E-02] d Energy = 0.1744698E-02-0.322E-03 d Force =-0.7915130E+01[-0.790E+01,-0.793E+01] d Ewald =-0.7915130E+01 0.713E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001745 1 .order -0.001423 -0.002390 -0.000456 (g-gl).g = 0.905E-02 g.g = 0.874E-02 gl.gl = 0.960E-02 g(Force) = 0.874E-02 g(Stress)= 0.000E+00 ortho =-0.153E-02 gamma = 0.94237 trial = 0.32741 opt step = 0.40460 (harmonic = 0.40460) maximal distance =0.00588090 next E = -680.685827 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2388583E-03 (-0.6633763E-02) number of electron 560.0000068 magnetization augmentation part 34.7847870 magnetization free energy = -0.671138839435E+03 energy without entropy= -0.671138839435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1454055E-03 (-0.1820057E-03) number of electron 560.0000068 magnetization augmentation part 34.7850027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 free energy = -0.671138984841E+03 energy without entropy= -0.671138984841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.7503702E-05 (-0.4959531E-05) number of electron 560.0000068 magnetization augmentation part 34.7850027 magnetization free energy = -0.671138977337E+03 energy without entropy= -0.671138977337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251740 Edisp (eV): -9.54732 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102066.60938101072.69207************ 700.38525 -71.12187 622.26328 Hartree111095.13700110302.28589************ 426.53290 -63.53129 318.98608 E(xc) -2505.77640 -2506.43719 -2507.37216 0.81868 0.57814 2.00790 Local ************************206926.05251 -1090.47478 157.17922 -864.21465 n-local -668.47119 -677.36753 -681.51783 5.96362 -1.22995 1.35078 augment 154.13440 156.62156 165.24467 -2.12246 -1.04156 -4.59328 Kinetic 10166.58189 10216.04326 10314.74487 -43.82566 -20.90047 -75.53300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08907 -10.88630 -8.22525 0.26788 0.23365 0.54382 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-0.000756 0.75652 14.33199 3.72458 -0.011006 -0.000002 -0.009725 6.25824 7.46829 0.39609 0.007013 0.014420 0.007530 5.17758 9.07711 1.50822 -0.009532 -0.015318 -0.023261 7.76403 7.00871 0.60678 -0.029810 0.020643 -0.006842 5.38332 9.55962 0.03672 -0.000599 -0.010065 0.017816 0.60514 1.28151 0.16774 0.027201 -0.001951 -0.006209 0.04900 14.35035 0.17459 -0.004697 -0.017795 0.004563 2.20348 1.31164 0.27451 -0.005444 -0.000351 0.000099 1.25385 15.41736 0.15505 0.013069 -0.002714 0.006378 7.38283 1.89372 4.39248 0.008341 0.000717 0.003490 7.52364 14.30567 3.87692 0.006398 0.010748 0.004950 7.03687 2.90563 3.23380 0.010509 -0.003966 0.007905 7.04188 13.14596 2.90303 -0.001507 0.019552 -0.010120 5.90189 0.02876 7.42951 -0.002969 0.005502 -0.004850 4.36374 -0.11447 7.35259 -0.017703 -0.000895 -0.003724 ----------------------------------------------------------------------------------- total drift: 0.038305 -0.068707 -0.028896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6863019814 eV energy without entropy= -680.6863019814 energy(sigma->0) = -680.68630198 d Force = 0.1395017E-03[ 0.171E-03, 0.108E-03] d Energy = 0.2073682E-03-0.679E-04 d Force =-0.1862273E+01[-0.186E+01,-0.186E+01] d Ewald =-0.1862273E+01 0.333E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8644439E-03 (-0.2590452E-01) number of electron 560.0000071 magnetization augmentation part 34.7846919 magnetization free energy = -0.671138120397E+03 energy without entropy= -0.671138120397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5275855E-03 (-0.6153965E-03) number of electron 560.0000071 magnetization augmentation part 34.7850312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 0.9256 free energy = -0.671138647982E+03 energy without entropy= -0.671138647982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2040904E-04 (-0.1689721E-04) number of electron 560.0000071 magnetization augmentation part 34.7850312 magnetization free energy = -0.671138627573E+03 energy without entropy= -0.671138627573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0787 2 -39.1526 3 -38.5061 4 -38.8358 5 -38.4912 6 -38.6750 7 -38.8087 8 -38.6398 9 -42.9046 10 -42.7124 11 -43.1769 12 -43.4443 13 -43.6924 14 -43.5403 15 -43.4223 16 -43.3798 17 -98.3506 18 -98.3292 19 -98.2963 20 -98.6187 21 -98.9624 22 -98.3412 23 -98.0351 24 -97.8383 25 -97.5381 26 -96.9642 27 -96.8417 28 -97.4146 29 -96.8271 30 -96.5659 31 -97.6520 32 -97.2093 33 -78.1517 34 -77.9852 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-.244E+02 -.578E+02 -.197E+02 0.196E+02 0.589E+01 0.234E+01 0.471E+01 -.834E-03 -.808E-03 -.766E-03 ----------------------------------------------------------------------------------------------- 0.526E+02 -.350E+00 0.122E+02 -.306E-12 -.224E-12 0.416E-11 -.525E+02 0.213E+00 -.124E+02 -.722E-01 0.506E-01 0.109E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22586 8.29399 3.84451 -0.003030 -0.017336 0.013097 5.32660 7.88441 6.44126 0.014539 0.008753 0.003249 5.64149 13.12469 5.97250 -0.004126 -0.006242 0.008468 5.73347 2.86353 6.60121 0.011644 0.002530 0.008794 0.08907 0.04700 6.20242 -0.003421 -0.006130 0.003705 3.78652 0.20583 3.59353 0.002125 0.002103 -0.000046 2.87786 4.86308 4.23220 -0.019786 -0.002669 0.004679 2.74413 10.95619 4.50711 0.012918 -0.014657 0.009334 8.98153 12.22138 4.74580 0.008555 0.004663 0.002884 8.87188 4.02284 5.10414 0.010586 0.012331 -0.013566 1.90407 13.16584 1.49432 -0.017382 -0.011837 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7.38217 1.89395 4.39293 0.008760 0.000111 0.004029 7.52373 14.30591 3.87736 0.008240 0.002439 0.002964 7.03664 2.90584 3.23405 0.011509 -0.004288 0.009747 7.04174 13.14641 2.90339 -0.003420 0.017949 -0.011796 5.90151 0.02836 7.42944 -0.002667 0.006293 -0.005044 4.36340 -0.11375 7.35332 -0.023327 -0.003466 -0.008584 ----------------------------------------------------------------------------------- total drift: 0.043631 -0.085900 -0.066385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6865130071 eV energy without entropy= -680.6865130071 energy(sigma->0) = -680.68651301 d Force = 0.1899257E-03[ 0.369E-04, 0.343E-03] d Energy = 0.2110257E-03-0.211E-04 d Force =-0.3720181E+01[-0.372E+01,-0.372E+01] d Ewald =-0.3720181E+01 0.461E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4326331E-03 (-0.9164923E-01) number of electron 560.0000075 magnetization augmentation part 34.7867221 magnetization free energy = -0.671138215349E+03 energy without entropy= -0.671138215349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1914462E-02 (-0.2190972E-02) number of electron 560.0000075 magnetization augmentation part 34.7863870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 0.9924 free energy = -0.671140129812E+03 energy without entropy= -0.671140129812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1198934E-03 (-0.5979887E-04) number of electron 560.0000075 magnetization augmentation part 34.7865598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 1.0709 1.7170 free energy = -0.671140009918E+03 energy without entropy= -0.671140009918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3541838E-04 (-0.3382566E-04) number of electron 560.0000075 magnetization augmentation part 34.7865598 magnetization free energy = -0.671139974500E+03 energy without entropy= -0.671139974500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0781 2 -39.1519 3 -38.5021 4 -38.8368 5 -38.4925 6 -38.6743 7 -38.8102 8 -38.6378 9 -42.9071 10 -42.7136 11 -43.1698 12 -43.4420 13 -43.6897 14 -43.5475 15 -43.4234 16 -43.3745 17 -98.3491 18 -98.3263 19 -98.2966 20 -98.6222 21 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1.28040 0.16705 0.008258 0.006785 -0.000366 0.04966 14.34831 0.17273 0.009732 -0.015249 0.005741 2.20408 1.31072 0.27313 -0.008647 -0.003708 -0.002671 1.25436 15.41605 0.15501 0.011687 -0.006458 0.008063 7.38126 1.89433 4.39372 0.007557 -0.000609 0.002107 7.52401 14.30633 3.87811 0.014658 -0.025150 -0.003643 7.03647 2.90611 3.23462 0.002799 -0.005167 -0.006661 7.04147 13.14745 2.90376 -0.002095 0.013545 -0.011388 5.90086 0.02784 7.42924 0.009337 0.003220 -0.012599 4.36244 -0.11267 7.35434 -0.004569 0.002273 0.005346 ----------------------------------------------------------------------------------- total drift: 0.008430 -0.054445 -0.032765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6884548354 eV energy without entropy= -680.6884548354 energy(sigma->0) = -680.68845484 d Force = 0.1699892E-02[ 0.503E-03, 0.290E-02] d Energy = 0.1941828E-02-0.242E-03 d Force =-0.7908055E+01[-0.790E+01,-0.791E+01] d Ewald =-0.7908054E+01-0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001942 1 .order -0.001700 -0.002897 -0.000503 (g-gl).g = 0.577E-02 g.g = 0.759E-02 gl.gl = 0.874E-02 g(Force) = 0.759E-02 g(Stress)= 0.000E+00 ortho = 0.239E-03 gamma = 0.65988 trial = 0.37372 opt step = 0.45226 (harmonic = 0.45226) maximal distance =0.00492807 next E = -680.688266 (d E = -0.00175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1024032E-03 (-0.4129071E-02) number of electron 560.0000076 magnetization augmentation part 34.7870124 magnetization free energy = -0.671139907515E+03 energy without entropy= -0.671139907515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8818449E-04 (-0.1084998E-03) number of electron 560.0000076 magnetization augmentation part 34.7868762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.671139995699E+03 energy without entropy= -0.671139995699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.6239206E-05 (-0.2861770E-05) number of electron 560.0000076 magnetization augmentation part 34.7868762 magnetization free energy = -0.671139989460E+03 energy without entropy= -0.671139989460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0780 2 -39.1521 3 -38.5002 4 -38.8376 5 -38.4925 6 -38.6739 7 -38.8109 8 -38.6366 9 -42.9075 10 -42.7142 11 -43.1676 12 -43.4412 13 -43.6887 14 -43.5497 15 -43.4238 16 -43.3726 17 -98.3489 18 -98.3263 19 -98.2969 20 -98.6226 21 -98.9656 22 -98.3352 23 -98.0338 24 -97.8363 25 -97.5395 26 -96.9651 27 -96.8359 28 -97.4189 29 -96.8277 30 -96.5678 31 -97.6559 32 -97.2073 33 -78.1370 34 -77.9881 35 -77.8647 36 -78.0719 37 -78.2295 38 -77.7305 39 -77.6652 40 -77.9566 41 -77.6489 42 -78.3906 43 -78.1020 44 -78.5794 45 -78.0323 46 -78.0637 47 -77.6810 48 -78.0406 49 -79.5393 50 -79.6554 51 -78.9538 52 -78.5402 53 -78.7300 54 -79.1682 55 -78.7796 56 -78.2856 57 -78.7118 58 -78.9623 59 -79.5160 60 -77.7472 61 -77.5346 62 -78.6518 63 -77.5040 64 -78.4220 65 -78.0580 66 -78.6855 67 -78.0953 68 -77.4596 69 -77.5224 70 -77.9626 71 -77.4411 72 -78.5527 73 -78.0252 74 -77.5649 75 -77.3881 76 -77.8541 77 -78.9475 78 -78.6702 79 -79.0787 80 -79.1436 81 -79.5272 82 -77.9106 83 -78.5099 84 -78.4935 85 -78.6363 86 -78.8011 87 -42.4934 88 -43.2228 89 -42.7086 90 -43.4255 91 -42.3774 92 -42.3715 93 -42.2858 94 -41.4428 95 -41.9179 96 -41.8695 97 -42.0880 98 -43.0849 99 -42.0509 100 -41.8938 101 -41.8609 102 -41.6926 103 -42.3328 104 -42.5634 105 -41.8271 106 -42.4261 107 -42.7134 108 -43.0484 109 -41.4613 110 -42.0229 111 -41.8886 112 -42.3272 113 -42.1471 114 -42.3495 115 -41.9190 116 -41.8725 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0.011127 -0.007939 0.008222 7.38107 1.89441 4.39388 0.007007 -0.000793 0.001636 7.52407 14.30642 3.87827 0.015868 -0.031203 -0.005011 7.03643 2.90616 3.23474 0.000718 -0.005497 -0.009763 7.04141 13.14766 2.90384 -0.002121 0.012429 -0.011394 5.90073 0.02773 7.42919 0.011625 0.002345 -0.013946 4.36224 -0.11244 7.35455 -0.000799 0.003215 0.008164 ----------------------------------------------------------------------------------- total drift: 0.016106 -0.027712 -0.015740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6885943745 eV energy without entropy= -680.6885943745 energy(sigma->0) = -680.68859437 d Force = 0.1040496E-03[ 0.102E-03, 0.106E-03] d Energy = 0.1395391E-03-0.355E-04 d Force =-0.1660443E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1660444E+01 0.671E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5769584E-03 (-0.1613386E-01) number of electron 560.0000077 magnetization augmentation part 34.7877555 magnetization free energy = -0.671139418741E+03 energy without entropy= -0.671139418741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3347182E-03 (-0.3860443E-03) number of electron 560.0000077 magnetization augmentation part 34.7875784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.671139753459E+03 energy without entropy= -0.671139753459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2141781E-04 (-0.9340832E-05) number of electron 560.0000077 magnetization augmentation part 34.7875784 magnetization free energy = -0.671139732041E+03 energy without entropy= -0.671139732041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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3.71869 -0.002848 0.010944 0.010429 0.75434 14.33300 3.72336 0.005651 -0.031138 -0.001958 6.25863 7.47106 0.39559 0.024130 -0.018519 0.005874 5.17521 9.07580 1.50873 -0.007761 0.010995 0.030835 7.76331 7.00870 0.60744 0.002774 0.038123 -0.004179 5.37792 9.56221 0.03908 0.010830 0.033032 -0.005336 0.60656 1.27994 0.16675 -0.008274 0.013853 0.004568 0.04990 14.34745 0.17203 0.017219 -0.014523 0.006342 2.20432 1.31039 0.27262 -0.015841 -0.009506 -0.007649 1.25462 15.41553 0.15503 0.010165 -0.009451 0.008603 7.38068 1.89456 4.39421 0.006429 -0.001272 0.000825 7.52419 14.30660 3.87858 0.018472 -0.042727 -0.007774 7.03636 2.90627 3.23498 -0.003089 -0.005955 -0.016498 7.04130 13.14810 2.90400 -0.001660 0.010453 -0.011304 5.90046 0.02751 7.42911 0.016421 0.000920 -0.016821 4.36184 -0.11198 7.35498 0.007053 0.005478 0.013974 ----------------------------------------------------------------------------------- total drift: 0.014533 -0.006864 -0.005464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6885856219 eV energy without entropy= -680.6885856219 energy(sigma->0) = -680.68858562 d Force = 0.9135967E-05[-0.186E-03, 0.205E-03] d Energy =-0.8752533E-05 0.179E-04 d Force =-0.3319289E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3319289E+01-0.401E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3437684E-03 (-0.5229159E-01) number of electron 560.0000081 magnetization augmentation part 34.7885853 magnetization free energy = -0.671139409691E+03 energy without entropy= -0.671139409691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1079312E-02 (-0.1218533E-02) number of electron 560.0000080 magnetization augmentation part 34.7885559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9146 0.9146 free energy = -0.671140489002E+03 energy without entropy= -0.671140489002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4455394E-04 (-0.3051962E-04) number of electron 560.0000080 magnetization augmentation part 34.7885559 magnetization free energy = -0.671140444448E+03 energy without entropy= -0.671140444448E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0780 2 -39.1526 3 -38.4963 4 -38.8395 5 -38.4924 6 -38.6734 7 -38.8126 8 -38.6351 9 -42.9096 10 -42.7159 11 -43.1610 12 -43.4380 13 -43.6868 14 -43.5555 15 -43.4245 16 -43.3681 17 -98.3469 18 -98.3244 19 -98.2980 20 -98.6255 21 -98.9687 22 -98.3317 23 -98.0312 24 -97.8344 25 -97.5400 26 -96.9659 27 -96.8321 28 -97.4226 29 -96.8271 30 -96.5673 31 -97.6591 32 -97.2065 33 -78.1331 34 -77.9956 35 -77.8639 36 -78.0680 37 -78.2284 38 -77.7314 39 -77.6621 40 -77.9496 41 -77.6519 42 -78.3921 43 -78.1080 44 -78.5770 45 -78.0297 46 -78.0661 47 -77.6804 48 -78.0455 49 -79.5468 50 -79.6544 51 -78.9503 52 -78.5436 53 -78.7297 54 -79.1721 55 -78.7820 56 -78.2898 57 -78.7147 58 -78.9627 59 -79.5196 60 -77.7438 61 -77.5301 62 -78.6559 63 -77.5046 64 -78.4255 65 -78.0528 66 -78.6876 67 -78.0912 68 -77.4578 69 -77.5199 70 -77.9610 71 -77.4401 72 -78.5549 73 -78.0232 74 -77.5606 75 -77.3863 76 -77.8552 77 -78.9454 78 -78.6721 79 -79.0838 80 -79.1462 81 -79.5281 82 -77.9107 83 -78.5056 84 -78.4964 85 -78.6346 86 -78.8023 87 -42.5051 88 -43.2339 89 -42.6963 90 -43.4154 91 -42.3727 92 -42.3732 93 -42.2796 94 -41.4496 95 -41.9267 96 -41.8797 97 -42.1009 98 -43.0882 99 -42.0502 100 -41.8979 101 -41.8668 102 -41.7022 103 -42.3351 104 -42.5709 105 -41.8297 106 -42.4240 107 -42.7180 108 -43.0475 109 -41.4595 110 -42.0223 111 -41.8814 112 -42.3220 113 -42.1393 114 -42.3505 115 -41.9176 116 -41.8770 117 -42.3452 118 -42.4489 119 -42.6056 120 -43.3224 121 -41.2956 122 -42.5977 123 -41.5651 124 -40.7840 125 -41.9211 126 -42.2073 127 -41.7355 128 -41.6181 129 -42.3988 130 -42.2581 E-fermi : -3.4852 XC(G=0): -4.1710 alpha+bet : -3.3226 Fermi energy: -3.4852184863 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8761 2.00000 2 -31.8107 2.00000 3 -31.5654 2.00000 4 -31.5462 2.00000 5 -31.3860 2.00000 6 -31.3696 2.00000 7 -31.2473 2.00000 8 -31.2296 2.00000 9 -27.3937 2.00000 10 -26.9984 2.00000 11 -26.7721 2.00000 12 -26.6916 2.00000 13 -26.6822 2.00000 14 -26.6510 2.00000 15 -26.3340 2.00000 16 -26.2522 2.00000 17 -24.4057 2.00000 18 -24.1352 2.00000 19 -24.1084 2.00000 20 -24.0473 2.00000 21 -23.8808 2.00000 22 -23.7023 2.00000 23 -23.6986 2.00000 24 -23.6703 2.00000 25 -23.6393 2.00000 26 -23.5931 2.00000 27 -23.4233 2.00000 28 -23.4135 2.00000 29 -23.3724 2.00000 30 -23.3599 2.00000 31 -23.3315 2.00000 32 -23.3094 2.00000 33 -23.1905 2.00000 34 -23.1635 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283 1.5625 0.00000 284 1.6370 0.00000 285 1.7587 0.00000 286 1.8758 0.00000 287 2.0406 0.00000 288 2.4235 0.00000 289 2.4570 0.00000 290 2.6465 0.00000 291 2.7402 0.00000 292 2.8291 0.00000 293 2.8793 0.00000 294 2.9063 0.00000 295 2.9509 0.00000 296 3.0085 0.00000 297 3.0580 0.00000 298 3.1202 0.00000 299 3.1697 0.00000 300 3.2099 0.00000 301 3.2270 0.00000 302 3.2495 0.00000 303 3.2804 0.00000 304 3.3092 0.00000 305 3.3675 0.00000 306 3.3917 0.00000 307 3.4084 0.00000 308 3.4846 0.00000 309 3.5190 0.00000 310 3.5627 0.00000 311 3.6017 0.00000 312 3.6249 0.00000 313 3.6307 0.00000 314 3.6581 0.00000 315 3.6968 0.00000 316 3.7136 0.00000 317 3.7631 0.00000 318 3.8019 0.00000 319 3.8275 0.00000 320 3.8667 0.00000 321 3.9048 0.00000 322 3.9462 0.00000 323 3.9786 0.00000 324 4.0221 0.00000 325 4.0510 0.00000 326 4.0680 0.00000 327 4.0980 0.00000 328 4.1421 0.00000 329 4.1510 0.00000 330 4.2161 0.00000 331 4.2481 0.00000 332 4.2568 0.00000 333 4.2840 0.00000 334 4.3140 0.00000 335 4.3229 0.00000 336 4.3558 0.00000 337 4.3834 0.00000 338 4.4061 0.00000 339 4.4124 0.00000 340 4.4490 0.00000 341 4.4569 0.00000 342 4.4981 0.00000 343 4.5123 0.00000 344 4.5193 0.00000 345 4.5505 0.00000 346 4.5749 0.00000 347 4.6064 0.00000 348 4.6124 0.00000 349 4.6531 0.00000 350 4.6641 0.00000 351 4.7070 0.00000 352 4.7357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8761 2.00000 2 -31.8107 2.00000 3 -31.5654 2.00000 4 -31.5462 2.00000 5 -31.3860 2.00000 6 -31.3696 2.00000 7 -31.2473 2.00000 8 -31.2296 2.00000 9 -27.3937 2.00000 10 -26.9983 2.00000 11 -26.7722 2.00000 12 -26.6915 2.00000 13 -26.6821 2.00000 14 -26.6511 2.00000 15 -26.3340 2.00000 16 -26.2522 2.00000 17 -24.4064 2.00000 18 -24.1342 2.00000 19 -24.1089 2.00000 20 -24.0469 2.00000 21 -23.8822 2.00000 22 -23.7019 2.00000 23 -23.7008 2.00000 24 -23.6720 2.00000 25 -23.6405 2.00000 26 -23.5930 2.00000 27 -23.4223 2.00000 28 -23.4152 2.00000 29 -23.3707 2.00000 30 -23.3508 2.00000 31 -23.3339 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0.80144 -0.012288 0.001988 -0.035041 3.63446 14.25439 1.74141 -0.006220 -0.014452 0.001629 6.28890 2.96299 1.69461 -0.005948 -0.001348 -0.002596 5.73740 12.91711 1.77890 0.040153 0.006973 -0.045084 9.26750 5.54056 3.63128 0.007374 -0.005160 -0.013407 0.05162 10.75734 3.44699 -0.022305 0.001865 0.062774 4.24877 2.94080 3.05481 -0.001089 0.006735 -0.023476 4.38683 13.17924 3.79235 -0.019058 -0.021388 -0.025172 8.31941 1.44871 0.22545 -0.008108 0.005550 0.003549 4.81983 -1.51813 9.96691 -0.046876 0.008089 -0.000062 0.78796 2.90955 4.26442 0.009462 -0.029500 0.013398 1.05459 13.40589 4.02946 -0.034729 0.013334 -0.058396 6.86664 6.68072 0.35118 -0.031568 0.011835 -0.004217 5.13200 8.77345 0.55516 -0.015060 -0.049396 -0.024742 1.44214 0.84809 -0.13440 0.021206 -0.011046 0.000113 1.01482 14.41110 0.26555 -0.003698 -0.013084 0.006920 7.48216 2.84414 4.12430 -0.007167 0.009383 0.027264 7.71720 13.38001 3.60672 -0.005913 0.033967 0.009395 5.08679 0.19187 7.95663 -0.026926 -0.012692 -0.003463 -0.28154 7.51725 8.34895 -0.013905 -0.003217 -0.011215 0.54362 6.26292 8.91518 0.000790 -0.033151 -0.001772 3.70756 7.90186 0.04786 -0.039636 -0.045797 -0.002549 3.19392 6.41581 -0.17742 -0.014084 0.000642 -0.005469 6.65964 10.65625 4.64892 -0.000473 -0.000665 0.010423 6.72098 5.52036 5.29628 0.012195 -0.005269 -0.000583 7.52382 10.33605 5.95093 0.005101 0.015088 -0.006961 7.27150 5.45041 6.87882 -0.001986 -0.007343 0.007512 2.45271 14.99202 8.32476 0.019584 0.002942 -0.046730 2.60039 0.74809 9.61391 -0.010506 0.016058 -0.003438 1.31391 14.98883 9.35699 -0.059848 -0.020581 0.002843 3.76864 1.83321 9.82194 0.014807 -0.008773 -0.002734 7.73750 11.38395 9.57094 -0.004484 -0.003610 0.003920 7.93436 5.07396 8.74672 0.001962 -0.003323 0.008438 6.40624 10.50127 9.69082 -0.001561 -0.002425 -0.001906 6.37181 5.28530 8.82378 -0.018292 -0.005596 0.003785 0.24658 10.16278 6.18332 -0.008039 0.008349 0.006918 0.85005 6.09978 5.90664 -0.005382 0.027697 -0.006467 0.26316 11.43615 7.06965 -0.002646 -0.001144 0.003938 1.22371 4.97768 6.93917 -0.012821 -0.001541 -0.006096 3.68399 8.20611 3.18431 0.014286 -0.016919 -0.012338 3.99787 6.80349 2.63278 0.000493 0.022596 0.007153 7.65799 1.89501 0.79903 0.002840 -0.015370 -0.020103 7.81256 1.14595 -0.54539 0.001641 0.026800 -0.001469 5.04482 -0.81305 9.27267 -0.011966 -0.015977 0.008223 3.82655 -1.50027 9.97704 0.049819 0.001695 -0.015426 1.41782 2.58770 4.96648 -0.016090 0.009996 -0.010578 1.72743 13.64931 4.72672 0.036791 0.001324 0.013836 0.60157 2.09776 3.71844 -0.003187 0.013434 0.010565 0.75366 14.33299 3.72292 0.003309 -0.021167 -0.005717 6.25899 7.47187 0.39551 0.020762 -0.022886 0.004708 5.17434 9.07542 1.50910 -0.007848 0.013498 0.034907 7.76296 7.00913 0.60758 0.008554 0.037761 -0.004595 5.37625 9.56332 0.03987 0.009771 0.029381 -0.003257 0.60708 1.27954 0.16644 -0.013380 0.013600 0.004618 0.05035 14.34630 0.17127 0.014504 -0.012999 0.005860 2.20445 1.30991 0.27195 -0.012757 -0.009831 -0.007685 1.25501 15.41484 0.15513 0.006803 -0.014067 0.009198 7.38007 1.89483 4.39480 0.005592 -0.003815 0.000510 7.52457 14.30653 3.87907 0.015022 -0.027899 -0.003616 7.03621 2.90641 3.23524 -0.004859 -0.006822 -0.017996 7.04108 13.14896 2.90417 -0.002143 0.008792 -0.011048 5.90013 0.02713 7.42880 0.009578 0.001688 -0.013164 4.36119 -0.11113 7.35586 0.010929 0.006213 0.016034 ----------------------------------------------------------------------------------- total drift: 0.044331 0.007803 0.015665 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6897529071 eV energy without entropy= -680.6897529071 energy(sigma->0) = -680.68975291 d Force = 0.1115802E-02[ 0.853E-03, 0.138E-02] d Energy = 0.1167285E-02-0.515E-04 d Force =-0.5123874E+01[-0.512E+01,-0.513E+01] d Ewald =-0.5123873E+01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001167 1 .order -0.001116 -0.001378 -0.000853 (g-gl).g = 0.110E-01 g.g = 0.899E-02 gl.gl = 0.759E-02 g(Force) = 0.899E-02 g(Stress)= 0.000E+00 ortho =-0.119E-02 gamma = 1.44884 trial = 0.18963 opt step = 0.49756 (harmonic = 0.49756) maximal distance =0.00851141 next E = -680.690394 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2560194E-02 (-0.1380135E+00) number of electron 560.0000086 magnetization augmentation part 34.7899410 magnetization free energy = -0.671137928808E+03 energy without entropy= -0.671137928808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2803776E-02 (-0.3194872E-02) number of electron 560.0000086 magnetization augmentation part 34.7900145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.671140732584E+03 energy without entropy= -0.671140732584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1258208E-03 (-0.8325456E-04) number of electron 560.0000086 magnetization augmentation part 34.7899825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 1.0945 1.5810 free energy = -0.671140606763E+03 energy without entropy= -0.671140606763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3959297E-04 (-0.5215524E-04) number of electron 560.0000086 magnetization augmentation part 34.7899825 magnetization free energy = -0.671140567170E+03 energy without entropy= -0.671140567170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0779 2 -39.1529 3 -38.4957 4 -38.8416 5 -38.4927 6 -38.6744 7 -38.8145 8 -38.6374 9 -42.9139 10 -42.7177 11 -43.1537 12 -43.4347 13 -43.6866 14 -43.5599 15 -43.4227 16 -43.3670 17 -98.3438 18 -98.3219 19 -98.3009 20 -98.6300 21 -98.9711 22 -98.3302 23 -98.0224 24 -97.8336 25 -97.5414 26 -96.9678 27 -96.8320 28 -97.4273 29 -96.8268 30 -96.5657 31 -97.6621 32 -97.2066 33 -78.1333 34 -78.0026 35 -77.8693 36 -78.0566 37 -78.2243 38 -77.7392 39 -77.6546 40 -77.9471 41 -77.6579 42 -78.3959 43 -78.1089 44 -78.5777 45 -78.0309 46 -78.0671 47 -77.6821 48 -78.0468 49 -79.5546 50 -79.6516 51 -78.9470 52 -78.5477 53 -78.7290 54 -79.1821 55 -78.7850 56 -78.2948 57 -78.7197 58 -78.9631 59 -79.5242 60 -77.7321 61 -77.5316 62 -78.6519 63 -77.5018 64 -78.4314 65 -78.0601 66 -78.6917 67 -78.0847 68 -77.4451 69 -77.5221 70 -77.9594 71 -77.4297 72 -78.5613 73 -78.0192 74 -77.5660 75 -77.3840 76 -77.8538 77 -78.9438 78 -78.6715 79 -79.0880 80 -79.1485 81 -79.5275 82 -77.9084 83 -78.4981 84 -78.4991 85 -78.6311 86 -78.8050 87 -42.5191 88 -43.2415 89 -42.6921 90 -43.4027 91 -42.3684 92 -42.3768 93 -42.2749 94 -41.4565 95 -41.9285 96 -41.8940 97 -42.1076 98 -43.0922 99 -42.0521 100 -41.9059 101 -41.8729 102 -41.7120 103 -42.3404 104 -42.5768 105 -41.8344 106 -42.4229 107 -42.7264 108 -43.0471 109 -41.4610 110 -42.0190 111 -41.8771 112 -42.3232 113 -42.1334 114 -42.3512 115 -41.9171 116 -41.8859 117 -42.3460 118 -42.4502 119 -42.6086 120 -43.3181 121 -41.2961 122 -42.5935 123 -41.5642 124 -40.7779 125 -41.9235 126 -42.2122 127 -41.7402 128 -41.6078 129 -42.3960 130 -42.2615 E-fermi : -3.4865 XC(G=0): -4.1727 alpha+bet : -3.3226 Fermi energy: -3.4864886021 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8766 2.00000 2 -31.8107 2.00000 3 -31.5675 2.00000 4 -31.5481 2.00000 5 -31.3869 2.00000 6 -31.3718 2.00000 7 -31.2466 2.00000 8 -31.2298 2.00000 9 -27.4001 2.00000 10 -26.9989 2.00000 11 -26.7736 2.00000 12 -26.6942 2.00000 13 -26.6814 2.00000 14 -26.6525 2.00000 15 -26.3370 2.00000 16 -26.2478 2.00000 17 -24.4016 2.00000 18 -24.1394 2.00000 19 -24.1197 2.00000 20 -24.0446 2.00000 21 -23.8868 2.00000 22 -23.7053 2.00000 23 -23.7015 2.00000 24 -23.6728 2.00000 25 -23.6401 2.00000 26 -23.5944 2.00000 27 -23.4250 2.00000 28 -23.4177 2.00000 29 -23.3759 2.00000 30 -23.3630 2.00000 31 -23.3313 2.00000 32 -23.3112 2.00000 33 -23.1889 2.00000 34 -23.1701 2.00000 35 -23.1425 2.00000 36 -23.1379 2.00000 37 -23.1115 2.00000 38 -22.9229 2.00000 39 -22.9217 2.00000 40 -22.8680 2.00000 41 -22.7943 2.00000 42 -22.7674 2.00000 43 -22.6560 2.00000 44 -22.6136 2.00000 45 -22.6080 2.00000 46 -22.5736 2.00000 47 -22.5375 2.00000 48 -22.5108 2.00000 49 -22.4686 2.00000 50 -22.4634 2.00000 51 -22.4402 2.00000 52 -22.4368 2.00000 53 -22.4323 2.00000 54 -22.4255 2.00000 55 -22.3136 2.00000 56 -22.3111 2.00000 57 -22.2897 2.00000 58 -22.2809 2.00000 59 -22.2015 2.00000 60 -22.0313 2.00000 61 -21.8827 2.00000 62 -21.7628 2.00000 63 -17.3621 2.00000 64 -17.1746 2.00000 65 -17.1152 2.00000 66 -16.8825 2.00000 67 -16.6391 2.00000 68 -16.4504 2.00000 69 -16.4180 2.00000 70 -16.2266 2.00000 71 -15.4414 2.00000 72 -15.3721 2.00000 73 -15.3492 2.00000 74 -15.3288 2.00000 75 -15.3109 2.00000 76 -15.2481 2.00000 77 -15.1319 2.00000 78 -15.0969 2.00000 79 -15.0860 2.00000 80 -15.0687 2.00000 81 -15.0547 2.00000 82 -15.0361 2.00000 83 -14.9530 2.00000 84 -14.9197 2.00000 85 -14.8994 2.00000 86 -14.8788 2.00000 87 -14.8554 2.00000 88 -14.8482 2.00000 89 -14.8375 2.00000 90 -14.7847 2.00000 91 -14.7653 2.00000 92 -14.7596 2.00000 93 -14.7151 2.00000 94 -14.6933 2.00000 95 -13.0562 2.00000 96 -12.9392 2.00000 97 -12.6368 2.00000 98 -12.6327 2.00000 99 -12.5126 2.00000 100 -12.3632 2.00000 101 -12.1794 2.00000 102 -12.1169 2.00000 103 -12.0107 2.00000 104 -11.8229 2.00000 105 -11.8088 2.00000 106 -11.7759 2.00000 107 -11.7229 2.00000 108 -11.6668 2.00000 109 -11.5733 2.00000 110 -11.5653 2.00000 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2.00000 210 -6.0952 2.00000 211 -6.0646 2.00000 212 -6.0129 2.00000 213 -6.0019 2.00000 214 -5.9894 2.00000 215 -5.9615 2.00000 216 -5.9514 2.00000 217 -5.9102 2.00000 218 -5.8992 2.00000 219 -5.7816 2.00000 220 -5.7294 2.00000 221 -5.7022 2.00000 222 -5.6853 2.00000 223 -5.6810 2.00000 224 -5.6645 2.00000 225 -5.6501 2.00000 226 -5.6229 2.00000 227 -5.6033 2.00000 228 -5.5742 2.00000 229 -5.5536 2.00000 230 -5.5016 2.00000 231 -5.4715 2.00000 232 -5.4611 2.00000 233 -5.4007 2.00000 234 -5.3114 2.00000 235 -5.2771 2.00000 236 -5.2447 2.00000 237 -5.1923 2.00000 238 -5.1620 2.00000 239 -5.1506 2.00000 240 -5.1214 2.00000 241 -5.1009 2.00000 242 -5.0555 2.00000 243 -4.9462 2.00000 244 -4.9416 2.00000 245 -4.8992 2.00000 246 -4.8790 2.00000 247 -4.8456 2.00000 248 -4.7634 2.00000 249 -4.7596 2.00000 250 -4.7432 2.00000 251 -4.7117 2.00000 252 -4.6536 2.00000 253 -4.6357 2.00000 254 -4.5994 2.00000 255 -4.5779 2.00000 256 -4.5635 2.00000 257 -4.5504 2.00000 258 -4.5427 2.00000 259 -4.5346 2.00000 260 -4.4862 2.00000 261 -4.4756 2.00000 262 -4.4574 2.00000 263 -4.4331 2.00000 264 -4.4000 2.00000 265 -4.3792 2.00000 266 -4.3598 2.00000 267 -4.3424 2.00000 268 -4.3402 2.00000 269 -4.2994 2.00000 270 -4.2783 2.00000 271 -4.2088 2.00000 272 -4.1682 2.00000 273 -4.1402 2.00000 274 -4.1096 2.00000 275 -4.0898 2.00000 276 -4.0702 2.00000 277 -4.0650 2.00000 278 -3.9142 2.00000 279 -3.9041 2.00000 280 -3.7984 2.00000 281 0.7178 0.00000 282 1.0739 0.00000 283 1.5645 0.00000 284 1.6379 0.00000 285 1.7576 0.00000 286 1.8777 0.00000 287 2.0407 0.00000 288 2.4234 0.00000 289 2.4590 0.00000 290 2.6443 0.00000 291 2.7414 0.00000 292 2.8295 0.00000 293 2.8742 0.00000 294 2.9045 0.00000 295 2.9513 0.00000 296 3.0098 0.00000 297 3.0582 0.00000 298 3.1194 0.00000 299 3.1689 0.00000 300 3.2107 0.00000 301 3.2274 0.00000 302 3.2503 0.00000 303 3.2789 0.00000 304 3.3142 0.00000 305 3.3659 0.00000 306 3.3888 0.00000 307 3.4075 0.00000 308 3.4826 0.00000 309 3.5175 0.00000 310 3.5597 0.00000 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-0.005631 0.026323 0.20484 10.47204 1.97529 0.034087 -0.021960 -0.028150 4.73090 3.04848 1.65869 -0.010142 0.019845 -0.037682 4.38089 13.05415 2.31649 0.015190 0.002396 0.019990 2.02598 7.97254 5.71498 0.005027 -0.003976 -0.004487 8.27457 8.65874 6.93098 0.003124 0.010215 -0.006452 2.85109 14.52582 6.32873 0.001205 0.005358 -0.004861 2.69358 2.11677 6.43196 -0.003998 0.004747 -0.005054 6.62892 0.04799 5.13760 -0.000810 -0.013949 -0.000034 0.60786 0.09786 3.12280 -0.007995 0.007740 -0.005388 5.89862 6.05903 3.47982 -0.000371 -0.000182 -0.003501 5.31458 9.49588 3.55995 -0.002824 -0.015008 0.005710 4.22551 11.86908 8.75808 -0.025479 -0.073167 0.001368 4.67982 4.63658 8.99360 0.002714 -0.012279 0.012131 8.91550 12.08166 8.37270 0.010734 -0.040120 0.011203 9.40426 3.90335 8.66228 0.033987 0.025242 0.004807 7.03764 13.63874 8.24619 -0.031067 -0.005170 0.005497 7.42771 2.41056 8.76855 -0.031504 0.003755 0.014368 9.28681 14.51106 8.48305 0.011671 0.031991 -0.005566 0.15011 1.56812 8.51463 -0.035327 -0.006722 -0.024510 5.22483 9.62956 8.76826 0.007964 -0.011209 0.027996 3.62183 6.79996 8.50138 0.012111 -0.010149 -0.000592 2.81840 9.90542 8.48234 -0.038010 -0.010125 0.017776 2.34963 4.75966 8.29942 0.062508 0.002208 -0.001578 8.58763 13.48189 6.39230 0.001087 0.003392 0.010478 8.63176 2.68483 6.67514 -0.008703 -0.009534 -0.055195 4.35078 10.57576 6.70306 -0.003570 0.015953 -0.017735 4.15151 5.27030 6.69670 0.004058 0.015351 -0.000555 0.55963 7.23253 8.80637 0.008667 0.044276 0.017838 2.88487 7.33878 -0.09107 0.116773 -0.016426 0.038015 7.34016 11.03552 5.26558 -0.000803 -0.022994 0.016254 7.39771 5.16209 5.91108 0.004523 -0.000145 -0.022438 2.26533 15.23375 9.27344 0.094280 0.031257 0.075640 2.80289 1.73089 9.77680 0.018947 0.019336 0.025046 6.87601 11.30450 10.06533 0.028109 0.011206 -0.010715 7.20298 5.66344 8.44266 0.047227 0.022785 -0.017542 0.51082 11.11304 6.15716 -0.002030 0.013164 0.004943 0.72963 5.14199 6.09848 0.007537 -0.037268 0.007527 3.23858 7.41978 2.76561 0.022926 -0.018750 0.019943 4.54866 4.46148 1.11344 -0.030867 0.006812 0.005625 3.46800 11.90243 1.91990 0.049824 -0.000197 0.019321 8.58308 4.69104 1.46050 0.008206 0.011292 -0.025312 8.59546 9.87763 1.43589 -0.042288 0.015846 -0.056958 1.35253 5.32684 1.85309 0.054123 0.008631 -0.016476 0.56639 11.74065 1.28442 -0.046653 -0.000852 -0.038665 9.30965 7.01943 1.69000 -0.015262 0.000089 0.013929 1.37470 9.51467 1.87116 0.027230 -0.036959 0.001748 4.16606 2.02092 0.79974 -0.017750 -0.017013 -0.033746 3.63319 14.25416 1.74336 -0.007419 0.009741 -0.001319 6.28811 2.96370 1.69346 0.036699 -0.010236 0.010375 5.73853 12.91969 1.77971 -0.026450 0.005503 -0.021930 9.26696 5.53931 3.63077 -0.000199 0.012360 0.013474 0.04987 10.75558 3.44717 -0.026330 0.021873 0.101296 4.24756 2.94142 3.05175 -0.003843 0.013786 0.030031 4.38610 13.17740 3.79350 -0.010628 -0.013034 -0.036027 8.32051 1.44821 0.22429 -0.017680 0.004054 -0.000925 4.82007 -1.51869 9.96774 -0.046800 0.038685 -0.017544 0.78678 2.91068 4.26385 0.039855 -0.058042 0.029428 1.05468 13.40609 4.02620 -0.018377 -0.007948 -0.024626 6.86644 6.68138 0.35075 -0.034199 0.016694 0.002504 5.12992 8.77428 0.55557 -0.008822 -0.052355 -0.032696 1.44246 0.84676 -0.13487 0.023054 -0.012454 -0.001888 1.01519 14.40988 0.26625 -0.000847 -0.009587 0.006511 7.48072 2.84452 4.12519 0.013097 0.015759 0.011815 7.71693 13.38038 3.60758 -0.000607 0.011982 0.004267 5.08690 0.19185 7.95760 -0.025869 -0.012895 -0.012116 -0.28096 7.51658 8.34977 -0.027054 0.005461 -0.019477 0.54365 6.26257 8.91408 0.004903 -0.047668 0.001240 3.70564 7.90127 0.04822 -0.056134 -0.059214 -0.006287 3.19284 6.41340 -0.17369 -0.024059 0.036576 -0.004362 6.65949 10.65651 4.64925 0.004227 0.002889 0.011735 6.71977 5.51960 5.29640 0.010012 -0.003444 -0.001546 7.52409 10.33605 5.95078 0.003327 0.021222 -0.011553 7.27160 5.45104 6.87847 -0.005478 -0.007198 0.009790 2.45317 14.99110 8.32373 0.017936 -0.006190 -0.059919 2.60272 0.74750 9.61121 -0.021469 -0.009344 -0.005616 1.31442 14.98937 9.35590 -0.090224 -0.031962 0.002889 3.76951 1.83293 9.82033 0.005797 -0.009697 -0.002956 7.73744 11.38452 9.57142 -0.009048 -0.000895 0.005518 7.93421 5.07570 8.74729 0.002751 -0.005061 0.007645 6.40667 10.50157 9.69069 -0.009691 -0.009673 -0.006327 6.37182 5.28558 8.82407 -0.028601 -0.010737 0.008526 0.24724 10.16352 6.18341 -0.008525 0.005916 0.006391 0.85078 6.09906 5.90581 -0.002389 0.046861 -0.009155 0.26325 11.43673 7.06991 -0.000194 -0.001279 0.002862 1.22436 4.97809 6.93914 -0.011503 -0.003744 -0.003647 3.68445 8.20420 3.18507 0.014512 -0.004495 -0.007606 3.99911 6.80256 2.63383 -0.006790 0.022561 0.005377 7.65875 1.89338 0.79840 0.006055 -0.014845 -0.020359 7.81432 1.15121 -0.54941 0.006240 0.027511 0.001503 5.04471 -0.81273 9.27344 -0.010152 -0.030884 0.018595 3.82693 -1.50022 9.97738 0.042273 -0.003184 -0.013214 1.41725 2.58751 4.96595 -0.036361 0.024054 -0.030792 1.72802 13.64857 4.72410 0.025008 -0.000360 -0.001495 0.59999 2.09870 3.71804 -0.003832 0.016776 0.009997 0.75255 14.33298 3.72221 -0.001081 -0.001843 -0.013689 6.25957 7.47317 0.39538 0.015726 -0.029888 0.002489 5.17291 9.07482 1.50971 -0.008206 0.017486 0.040186 7.76239 7.00982 0.60780 0.017538 0.037143 -0.005781 5.37356 9.56513 0.04115 0.006422 0.022653 0.001422 0.60792 1.27888 0.16593 -0.021650 0.013103 0.005024 0.05107 14.34445 0.17004 0.008579 -0.010865 0.004306 2.20466 1.30913 0.27086 -0.005916 -0.009896 -0.007338 1.25565 15.41372 0.15529 0.001538 -0.020997 0.010049 7.37909 1.89526 4.39576 0.003968 -0.007164 0.000177 7.52519 14.30640 3.87985 0.010006 -0.002910 0.003238 7.03597 2.90664 3.23568 -0.007498 -0.008181 -0.020086 7.04073 13.15035 2.90444 -0.002993 0.006786 -0.010639 5.89960 0.02652 7.42831 -0.001082 0.002685 -0.007632 4.36015 -0.10975 7.35728 0.017491 0.007296 0.018899 ----------------------------------------------------------------------------------- total drift: 0.057341 0.015735 0.058350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6906110757 eV energy without entropy= -680.6906110757 energy(sigma->0) = -680.69061108 d Force = 0.4500914E-03[-0.485E-03, 0.139E-02] d Energy = 0.8581687E-03-0.408E-03 d Force =-0.8298318E+01[-0.828E+01,-0.831E+01] d Ewald =-0.8298319E+01 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7332209E-03 (-0.3532498E-01) number of electron 560.0000090 magnetization augmentation part 34.7881849 magnetization free energy = -0.671141339984E+03 energy without entropy= -0.671141339984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8283841E-03 (-0.1025146E-02) number of electron 560.0000090 magnetization augmentation part 34.7891483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 1.0493 free energy = -0.671142168368E+03 energy without entropy= -0.671142168368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7244043E-04 (-0.3573440E-04) number of electron 560.0000090 magnetization augmentation part 34.7891483 magnetization free energy = -0.671142095928E+03 energy without entropy= -0.671142095928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0779 2 -39.1528 3 -38.4971 4 -38.8408 5 -38.4929 6 -38.6743 7 -38.8142 8 -38.6386 9 -42.9145 10 -42.7174 11 -43.1515 12 -43.4371 13 -43.6878 14 -43.5593 15 -43.4230 16 -43.3714 17 -98.3456 18 -98.3233 19 -98.3023 20 -98.6299 21 -98.9732 22 -98.3314 23 -98.0219 24 -97.8314 25 -97.5422 26 -96.9678 27 -96.8337 28 -97.4278 29 -96.8262 30 -96.5641 31 -97.6621 32 -97.2076 33 -78.1513 34 -78.0023 35 -77.8628 36 -78.0684 37 -78.2315 38 -77.7297 39 -77.6565 40 -77.9585 41 -77.6491 42 -78.3975 43 -78.0962 44 -78.5798 45 -78.0324 46 -78.0562 47 -77.6915 48 -78.0437 49 -79.5563 50 -79.6547 51 -78.9473 52 -78.5471 53 -78.7245 54 -79.1798 55 -78.7861 56 -78.2978 57 -78.7202 58 -78.9643 59 -79.5255 60 -77.7384 61 -77.5256 62 -78.6564 63 -77.4997 64 -78.4255 65 -78.0560 66 -78.6921 67 -78.0990 68 -77.4471 69 -77.5171 70 -77.9562 71 -77.4234 72 -78.5693 73 -78.0152 74 -77.5529 75 -77.3940 76 -77.8550 77 -78.9484 78 -78.6755 79 -79.0933 80 -79.1481 81 -79.5190 82 -77.9073 83 -78.4976 84 -78.4978 85 -78.6288 86 -78.8060 87 -42.5177 88 -43.2304 89 -42.7126 90 -43.4137 91 -42.3691 92 -42.3806 93 -42.2809 94 -41.4540 95 -41.9110 96 -41.8933 97 -42.0803 98 -43.0953 99 -42.0576 100 -41.9098 101 -41.8699 102 -41.7016 103 -42.3396 104 -42.5669 105 -41.8361 106 -42.4283 107 -42.7298 108 -43.0541 109 -41.4658 110 -42.0221 111 -41.8851 112 -42.3383 113 -42.1477 114 -42.3431 115 -41.9242 116 -41.8911 117 -42.3548 118 -42.4348 119 -42.6017 120 -43.3048 121 -41.2875 122 -42.5936 123 -41.5664 124 -40.7763 125 -41.9201 126 -42.2175 127 -41.7349 128 -41.6019 129 -42.3920 130 -42.2709 E-fermi : -3.4871 XC(G=0): -4.1730 alpha+bet : -3.3226 Fermi energy: -3.4870689368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8764 2.00000 2 -31.8107 2.00000 3 -31.5667 2.00000 4 -31.5479 2.00000 5 -31.3868 2.00000 6 -31.3731 2.00000 7 -31.2481 2.00000 8 -31.2301 2.00000 9 -27.4003 2.00000 10 -27.0001 2.00000 11 -26.7717 2.00000 12 -26.6931 2.00000 13 -26.6724 2.00000 14 -26.6530 2.00000 15 -26.3344 2.00000 16 -26.2485 2.00000 17 -24.4064 2.00000 18 -24.1429 2.00000 19 -24.1164 2.00000 20 -24.0429 2.00000 21 -23.8865 2.00000 22 -23.7098 2.00000 23 -23.7010 2.00000 24 -23.6707 2.00000 25 -23.6415 2.00000 26 -23.5961 2.00000 27 -23.4236 2.00000 28 -23.4191 2.00000 29 -23.3767 2.00000 30 -23.3646 2.00000 31 -23.3372 2.00000 32 -23.3091 2.00000 33 -23.1882 2.00000 34 -23.1780 2.00000 35 -23.1416 2.00000 36 -23.1312 2.00000 37 -23.1088 2.00000 38 -22.9219 2.00000 39 -22.9189 2.00000 40 -22.8721 2.00000 41 -22.7937 2.00000 42 -22.7655 2.00000 43 -22.6521 2.00000 44 -22.6155 2.00000 45 -22.6117 2.00000 46 -22.5756 2.00000 47 -22.5414 2.00000 48 -22.4974 2.00000 49 -22.4653 2.00000 50 -22.4611 2.00000 51 -22.4388 2.00000 52 -22.4362 2.00000 53 -22.4289 2.00000 54 -22.4190 2.00000 55 -22.3129 2.00000 56 -22.3067 2.00000 57 -22.3030 2.00000 58 -22.2748 2.00000 59 -22.1938 2.00000 60 -22.0390 2.00000 61 -21.8845 2.00000 62 -21.7595 2.00000 63 -17.3625 2.00000 64 -17.1754 2.00000 65 -17.1160 2.00000 66 -16.8833 2.00000 67 -16.6395 2.00000 68 -16.4519 2.00000 69 -16.4175 2.00000 70 -16.2249 2.00000 71 -15.4412 2.00000 72 -15.3720 2.00000 73 -15.3493 2.00000 74 -15.3286 2.00000 75 -15.3108 2.00000 76 -15.2479 2.00000 77 -15.1317 2.00000 78 -15.0964 2.00000 79 -15.0853 2.00000 80 -15.0679 2.00000 81 -15.0542 2.00000 82 -15.0357 2.00000 83 -14.9543 2.00000 84 -14.9210 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-.246E+02 -.581E+02 -.193E+02 0.199E+02 0.590E+01 0.229E+01 0.469E+01 -.126E-02 -.129E-02 -.708E-03 ----------------------------------------------------------------------------------------------- 0.529E+02 -.125E+01 0.120E+02 0.576E-12 -.309E-12 -.447E-11 -.528E+02 0.119E+01 -.122E+02 -.392E-01 0.929E-01 0.263E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22559 8.28719 3.84561 0.002140 -0.009992 0.015200 5.32970 7.88502 6.44098 0.007762 0.008338 0.002150 5.63698 13.12069 5.97625 0.000324 -0.000377 0.009246 5.73526 2.86540 6.60933 0.016113 -0.006263 0.006246 0.08793 0.04917 6.20420 -0.005264 -0.010273 0.001549 3.78329 0.21081 3.59608 0.000877 -0.000992 -0.004998 2.87762 4.86107 4.23326 -0.014919 -0.002723 0.002651 2.74352 10.94872 4.50389 0.009077 -0.004815 0.000434 8.98140 12.22355 4.74866 0.001140 -0.019507 -0.021519 8.87189 4.02624 5.10173 -0.002939 -0.004883 0.013287 1.90048 13.16371 1.50457 -0.008373 0.012421 0.007187 1.73453 2.88183 8.55203 -0.017160 -0.005166 -0.005084 1.66943 7.60667 1.50887 -0.026689 0.013306 0.006940 2.20308 8.10417 8.08507 0.020160 0.002251 -0.012926 6.55422 4.96830 1.38941 -0.035333 0.000548 -0.009559 5.74486 12.85236 9.47866 0.003449 0.021022 0.004162 8.50247 13.42965 7.89446 0.005544 0.002446 0.009580 8.73533 2.62675 8.17739 -0.002387 0.014981 0.002606 4.17438 10.48410 8.16809 -0.003432 -0.011466 0.006120 3.74523 5.34990 8.11797 -0.012020 0.003575 -0.006084 -0.07252 5.58069 2.16847 0.007970 -0.014780 -0.010752 0.20552 10.47116 1.97544 -0.020230 -0.014080 0.002265 4.73081 3.04884 1.65738 -0.016947 -0.002637 -0.011081 4.38074 13.05442 2.31728 0.033333 0.000218 -0.029051 2.02592 7.97211 5.71502 0.004102 -0.005471 -0.003646 8.27439 8.65899 6.93068 0.004943 0.008905 -0.005064 2.85067 14.52566 6.32827 -0.001143 0.004317 -0.005699 2.69363 2.11719 6.43144 -0.002276 0.003969 -0.004345 6.62833 0.04808 5.13822 -0.002089 -0.012929 0.002200 0.60703 0.09813 3.12261 -0.009333 0.007816 -0.004349 5.89875 6.05872 3.47977 -0.000140 -0.002020 -0.005243 5.31489 9.49549 3.56031 -0.002677 -0.015770 0.004353 4.22544 11.86905 8.75642 -0.013541 -0.011906 0.015792 4.68000 4.63626 8.99393 -0.005251 -0.003893 0.001237 8.91532 12.08184 8.37329 0.000491 -0.014111 0.008161 9.40584 3.90389 8.66189 0.036528 0.019421 0.006236 7.03718 13.63935 8.24640 -0.028091 -0.004707 0.003477 7.42818 2.41174 8.76962 0.017773 0.018903 0.003226 9.28653 14.51181 8.48306 -0.000442 0.027874 -0.003939 0.15000 1.56847 8.51447 0.005665 -0.039296 -0.002397 5.22520 9.62995 8.76825 -0.011667 0.020222 0.007193 3.62218 6.79982 8.50148 0.010996 -0.000188 0.004229 2.81795 9.90533 8.48286 0.008917 0.016100 0.005960 2.35043 4.75975 8.29901 0.036759 0.000022 0.001457 8.58773 13.48204 6.39267 -0.002104 0.005620 0.005779 8.63183 2.68501 6.67472 0.001045 -0.008030 -0.012301 4.34996 10.57535 6.70254 -0.002274 0.016934 -0.035070 4.15253 5.27057 6.69677 0.003360 0.017270 0.013051 0.55997 7.23285 8.80657 -0.004568 -0.003663 0.019090 2.88531 7.33785 -0.09006 0.033014 -0.024407 0.029203 7.33978 11.03571 5.26615 -0.005357 -0.004483 0.008833 7.39749 5.16218 5.91077 0.008770 0.001221 -0.008332 2.26665 15.23317 9.27381 0.019096 0.007232 0.035689 2.80351 1.73056 9.77579 0.016320 0.016045 0.014135 6.87602 11.30497 10.06502 0.006795 0.006395 -0.005688 7.20323 5.66403 8.44247 0.010420 0.012564 -0.000900 0.51125 11.11347 6.15745 -0.001151 0.011275 0.002732 0.73011 5.14146 6.09846 0.008318 0.001374 -0.016031 3.23908 7.41894 2.76601 0.011306 -0.015088 0.023066 4.54854 4.46140 1.11254 -0.032468 0.021139 -0.010193 3.46887 11.90276 1.91939 0.038813 -0.009047 0.017002 8.58295 4.69085 1.45992 0.004066 0.009664 -0.014033 8.59529 9.87671 1.43542 -0.000870 0.021477 -0.033514 1.35277 5.32681 1.85344 0.024558 0.011865 -0.005495 0.56648 11.74026 1.28488 -0.039896 -0.019267 -0.025873 9.30956 7.01915 1.69002 -0.016422 0.002006 0.020793 1.37574 9.51413 1.87288 0.026911 -0.036140 0.015383 4.16601 2.02095 0.79855 -0.014745 -0.009697 -0.036713 3.63251 14.25417 1.74424 -0.002837 0.017372 0.006543 6.28819 2.96390 1.69305 0.028751 -0.006335 0.000408 5.73872 12.92094 1.77981 -0.039284 0.010772 -0.006604 9.26672 5.53888 3.63070 -0.008823 0.006917 0.025145 0.04874 10.75504 3.44848 -0.019856 0.002225 0.056832 4.24695 2.94186 3.05071 0.001119 0.009853 0.004129 4.38563 13.17640 3.79359 -0.008491 -0.012819 0.003779 8.32080 1.44802 0.22375 0.000258 -0.003779 -0.009923 4.81961 -1.51847 9.96790 0.005610 0.015465 -0.005530 0.78672 2.91050 4.26395 0.011566 -0.025051 0.007148 1.05451 13.40608 4.02441 0.006333 -0.005062 -0.007906 6.86593 6.68189 0.35059 0.006999 0.004139 0.008438 5.12885 8.77403 0.55536 0.000709 -0.007895 -0.004064 1.44289 0.84599 -0.13511 -0.010621 -0.006290 -0.001557 1.01535 14.40920 0.26664 0.002524 -0.007073 0.012069 7.48022 2.84488 4.12574 0.000627 0.009615 0.002059 7.71680 13.38070 3.60803 0.001536 -0.009389 -0.007297 5.08664 0.19168 7.95789 0.009486 -0.006178 -0.006284 -0.28102 7.51634 8.34990 -0.019129 0.006984 -0.016495 0.54372 6.26183 8.91360 0.008586 -0.003260 -0.002386 3.70408 7.90028 0.04830 -0.001564 -0.029735 -0.000304 3.19205 6.41274 -0.17203 -0.009435 0.010386 -0.008062 6.65947 10.65666 4.64954 0.003916 0.001822 0.010547 6.71934 5.51921 5.29644 0.002857 0.000040 -0.007183 7.52425 10.33630 5.95057 0.005588 0.008248 0.001060 7.27158 5.45124 6.87842 -0.004675 -0.010108 0.002589 2.45360 14.99060 8.32252 0.011737 0.003764 -0.016235 2.60352 0.74712 9.60991 -0.022241 -0.011965 -0.004268 1.31356 14.98922 9.35543 -0.014639 -0.013614 -0.002752 3.76999 1.83269 9.81956 0.012823 -0.008804 -0.003075 7.73731 11.38477 9.57170 0.005895 0.001699 -0.003595 7.93417 5.07644 8.74765 0.004674 -0.006395 0.007407 6.40675 10.50160 9.69055 -0.008529 -0.004087 -0.005253 6.37147 5.28558 8.82431 -0.001759 0.002869 -0.006191 0.24744 10.16394 6.18353 -0.007074 0.008924 0.005658 0.85108 6.09930 5.90533 -0.004673 0.014949 -0.001325 0.26329 11.43698 7.07006 -0.000053 0.000625 0.006428 1.22453 4.97824 6.93908 -0.006289 -0.006444 0.004789 3.68484 8.20327 3.18533 0.015420 0.002156 -0.004152 3.99960 6.80240 2.63437 0.006248 0.008157 0.001156 7.65918 1.89246 0.79786 -0.005116 -0.005696 -0.008486 7.81520 1.15396 -0.55123 0.003481 0.023654 -0.005709 5.04454 -0.81295 9.27401 -0.006820 -0.020117 0.008760 3.82761 -1.50024 9.97737 -0.004834 -0.002111 -0.012045 1.41655 2.58772 4.96534 -0.014206 0.010344 -0.006709 1.72860 13.64823 4.72288 0.004961 -0.006147 -0.022393 0.59921 2.09934 3.71798 -0.004680 0.002995 0.002438 0.75203 14.33295 3.72171 -0.003559 0.006775 -0.017288 6.26003 7.47341 0.39535 -0.006480 -0.008591 0.002442 5.17216 9.07475 1.51047 -0.009764 0.004759 0.006895 7.76234 7.01059 0.60784 -0.001146 0.026895 -0.011610 5.37240 9.56623 0.04175 -0.001081 -0.002390 0.014694 0.60804 1.27874 0.16575 -0.003603 0.000555 -0.003060 0.05150 14.34347 0.16953 0.001444 -0.010280 0.003256 2.20469 1.30865 0.27027 0.006930 -0.004474 -0.001983 1.25597 15.41295 0.15548 0.000292 -0.021215 0.010132 7.37868 1.89537 4.39620 0.005026 0.000515 -0.000801 7.52559 14.30631 3.88025 0.005613 0.016510 0.008440 7.03576 2.90664 3.23563 -0.002517 -0.008330 -0.007813 7.04053 13.15107 2.90444 0.000537 0.007434 -0.006671 5.89935 0.02627 7.42799 -0.013921 0.005239 -0.000483 4.35988 -0.10903 7.35816 0.001497 0.000312 0.004235 ----------------------------------------------------------------------------------- total drift: 0.056012 0.032792 0.055474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6924695272 eV energy without entropy= -680.6924695272 energy(sigma->0) = -680.69246953 d Force = 0.1686575E-02[ 0.955E-03, 0.242E-02] d Energy = 0.1858451E-02-0.172E-03 d Force =-0.2046835E+00[-0.205E+00,-0.204E+00] d Ewald =-0.2046833E+00-0.175E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001858 1 .order -0.001687 -0.002418 -0.000955 (g-gl).g = 0.505E-02 g.g = 0.105E-01 gl.gl = 0.899E-02 g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho =-0.158E-02 gamma = 0.56227 trial = 0.25121 opt step = 0.41505 (harmonic = 0.41505) maximal distance =0.00454294 next E = -680.692609 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2767859E-03 (-0.1472062E-01) number of electron 560.0000093 magnetization augmentation part 34.7871850 magnetization free energy = -0.671141891583E+03 energy without entropy= -0.671141891583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2943095E-03 (-0.3896864E-03) number of electron 560.0000093 magnetization augmentation part 34.7878789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 1.1370 free energy = -0.671142185892E+03 energy without entropy= -0.671142185892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2774361E-04 (-0.1420751E-04) number of electron 560.0000093 magnetization augmentation part 34.7878789 magnetization free energy = -0.671142158148E+03 energy without entropy= -0.671142158148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0777 2 -39.1520 3 -38.4996 4 -38.8388 5 -38.4937 6 -38.6742 7 -38.8131 8 -38.6401 9 -42.9152 10 -42.7167 11 -43.1500 12 -43.4403 13 -43.6895 14 -43.5577 15 -43.4234 16 -43.3772 17 -98.3480 18 -98.3249 19 -98.3040 20 -98.6294 21 -98.9752 22 -98.3349 23 -98.0206 24 -97.8299 25 -97.5428 26 -96.9677 27 -96.8365 28 -97.4282 29 -96.8260 30 -96.5628 31 -97.6617 32 -97.2081 33 -78.1629 34 -77.9999 35 -77.8623 36 -78.0727 37 -78.2351 38 -77.7268 39 -77.6580 40 -77.9671 41 -77.6467 42 -78.3986 43 -78.0887 44 -78.5831 45 -78.0361 46 -78.0510 47 -77.6959 48 -78.0405 49 -79.5572 50 -79.6557 51 -78.9474 52 -78.5464 53 -78.7225 54 -79.1808 55 -78.7873 56 -78.2983 57 -78.7208 58 -78.9650 59 -79.5262 60 -77.7395 61 -77.5242 62 -78.6582 63 -77.4998 64 -78.4232 65 -78.0598 66 -78.6939 67 -78.1059 68 -77.4454 69 -77.5146 70 -77.9550 71 -77.4194 72 -78.5749 73 -78.0124 74 -77.5490 75 -77.3969 76 -77.8553 77 -78.9517 78 -78.6770 79 -79.0953 80 -79.1481 81 -79.5129 82 -77.9056 83 -78.4960 84 -78.4968 85 -78.6277 86 -78.8067 87 -42.5176 88 -43.2247 89 -42.7241 90 -43.4186 91 -42.3697 92 -42.3816 93 -42.2841 94 -41.4521 95 -41.9010 96 -41.8929 97 -42.0661 98 -43.0967 99 -42.0608 100 -41.9130 101 -41.8683 102 -41.6955 103 -42.3397 104 -42.5618 105 -41.8368 106 -42.4319 107 -42.7321 108 -43.0571 109 -41.4693 110 -42.0231 111 -41.8910 112 -42.3475 113 -42.1562 114 -42.3405 115 -41.9281 116 -41.8942 117 -42.3585 118 -42.4241 119 -42.5981 120 -43.2948 121 -41.2826 122 -42.5932 123 -41.5669 124 -40.7750 125 -41.9180 126 -42.2202 127 -41.7316 128 -41.5979 129 -42.3899 130 -42.2770 E-fermi : -3.4874 XC(G=0): -4.1726 alpha+bet : -3.3226 Fermi energy: -3.4874319015 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8757 2.00000 2 -31.8105 2.00000 3 -31.5648 2.00000 4 -31.5468 2.00000 5 -31.3867 2.00000 6 -31.3746 2.00000 7 -31.2505 2.00000 8 -31.2309 2.00000 9 -27.4011 2.00000 10 -27.0004 2.00000 11 -26.7713 2.00000 12 -26.6937 2.00000 13 -26.6687 2.00000 14 -26.6541 2.00000 15 -26.3323 2.00000 16 -26.2488 2.00000 17 -24.4088 2.00000 18 -24.1448 2.00000 19 -24.1145 2.00000 20 -24.0406 2.00000 21 -23.8874 2.00000 22 -23.7134 2.00000 23 -23.7008 2.00000 24 -23.6691 2.00000 25 -23.6425 2.00000 26 -23.5971 2.00000 27 -23.4231 2.00000 28 -23.4205 2.00000 29 -23.3774 2.00000 30 -23.3656 2.00000 31 -23.3399 2.00000 32 -23.3088 2.00000 33 -23.1879 2.00000 34 -23.1837 2.00000 35 -23.1403 2.00000 36 -23.1272 2.00000 37 -23.1069 2.00000 38 -22.9214 2.00000 39 -22.9173 2.00000 40 -22.8752 2.00000 41 -22.7933 2.00000 42 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----------------------------------------------------------------------------------------------- 0.529E+02 -.122E+01 0.120E+02 -.234E-12 -.126E-11 -.739E-12 -.528E+02 0.118E+01 -.122E+02 -.257E-01 0.658E-01 0.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22556 8.28648 3.84583 0.002038 -0.007365 0.015939 5.33006 7.88516 6.44097 0.005717 0.007277 0.002922 5.63656 13.12031 5.97670 -0.000696 0.000688 0.008892 5.73553 2.86553 6.61012 0.018724 -0.005002 0.008529 0.08779 0.04926 6.20439 -0.006418 -0.008202 -0.000187 3.78300 0.21123 3.59627 0.001447 0.001045 -0.005696 2.87744 4.86085 4.23339 -0.014086 -0.003852 0.003141 2.74358 10.94799 4.50362 0.008488 -0.006718 -0.001887 8.98143 12.22360 4.74876 -0.000738 -0.020069 -0.022625 8.87189 4.02656 5.10155 -0.004242 -0.008335 0.017100 1.90006 13.16361 1.50553 -0.005943 0.013822 0.007863 1.73474 2.88175 8.55165 -0.010245 -0.003141 -0.004847 1.66951 7.60643 1.50943 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0.002965 0.029504 0.011878 7.03563 2.90665 3.23561 0.000944 -0.008403 0.000816 7.04040 13.15154 2.90444 0.003097 0.008363 -0.003773 5.89918 0.02611 7.42778 -0.022072 0.007076 0.003974 4.35971 -0.10856 7.35873 -0.009150 -0.003788 -0.005307 ----------------------------------------------------------------------------------- total drift: 0.038081 0.022961 0.039840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6927454240 eV energy without entropy= -680.6927454240 energy(sigma->0) = -680.69274542 d Force = 0.2804197E-03[-0.618E-04, 0.623E-03] d Energy = 0.2758968E-03 0.452E-05 d Force =-0.1337580E+00[-0.134E+00,-0.134E+00] d Ewald =-0.1337587E+00 0.695E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4913949E-03 (-0.2740172E-01) number of electron 560.0000096 magnetization augmentation part 34.7853706 magnetization free energy = -0.671142677287E+03 energy without entropy= -0.671142677287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5795836E-03 (-0.7027886E-03) number of electron 560.0000096 magnetization augmentation part 34.7863910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 0.9843 free energy = -0.671143256871E+03 energy without entropy= -0.671143256871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3866536E-04 (-0.2382899E-04) number of electron 560.0000096 magnetization augmentation part 34.7863910 magnetization free energy = -0.671143218205E+03 energy without entropy= -0.671143218205E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0776 2 -39.1516 3 -38.4996 4 -38.8382 5 -38.4937 6 -38.6740 7 -38.8125 8 -38.6399 9 -42.9156 10 -42.7160 11 -43.1496 12 -43.4406 13 -43.6897 14 -43.5583 15 -43.4235 16 -43.3787 17 -98.3495 18 -98.3266 19 -98.3047 20 -98.6285 21 -98.9764 22 -98.3374 23 -98.0202 24 -97.8283 25 -97.5431 26 -96.9687 27 -96.8372 28 -97.4282 29 -96.8258 30 -96.5628 31 -97.6612 32 -97.2080 33 -78.1594 34 -77.9967 35 -77.8657 36 -78.0754 37 -78.2346 38 -77.7334 39 -77.6605 40 -77.9635 41 -77.6512 42 -78.3972 43 -78.0928 44 -78.5840 45 -78.0358 46 -78.0526 47 -77.6939 48 -78.0404 49 -79.5558 50 -79.6568 51 -78.9473 52 -78.5465 53 -78.7222 54 -79.1788 55 -78.7871 56 -78.2995 57 -78.7212 58 -78.9651 59 -79.5249 60 -77.7395 61 -77.5207 62 -78.6610 63 -77.5065 64 -78.4275 65 -78.0605 66 -78.6930 67 -78.1066 68 -77.4467 69 -77.5123 70 -77.9525 71 -77.4261 72 -78.5724 73 -78.0137 74 -77.5500 75 -77.3893 76 -77.8555 77 -78.9545 78 -78.6790 79 -79.0970 80 -79.1483 81 -79.5094 82 -77.9037 83 -78.4968 84 -78.4959 85 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------------------------------------------------------------------------------------- Total -5.12439 -3.99283 -3.33243 -2.39394 0.31211 0.68984 in kB -2.31550 -1.80419 -1.50578 -1.08172 0.14103 0.31171 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.671E+02 -.202E+02 0.255E+03 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-.124E+02 0.925E+02 -.388E+02 0.145E+01 -.759E+01 -.227E+01 0.104E-02 -.448E-03 -.518E-03 0.184E+02 0.159E+02 0.109E+03 -.218E+02 -.154E+02 -.116E+03 0.333E+01 -.524E+00 0.668E+01 0.424E-03 -.928E-03 0.168E-04 0.251E+02 0.276E+01 0.131E+03 -.300E+02 -.451E+01 -.136E+03 0.491E+01 0.178E+01 0.524E+01 0.606E-03 -.800E-03 -.149E-02 -.603E+02 0.956E+01 -.398E+02 0.670E+02 -.108E+02 0.355E+02 -.674E+01 0.127E+01 0.422E+01 0.310E-03 0.161E-02 0.430E-03 0.523E+02 0.169E+02 -.246E+02 -.582E+02 -.192E+02 0.199E+02 0.592E+01 0.229E+01 0.469E+01 -.451E-03 0.577E-03 -.261E-04 ----------------------------------------------------------------------------------------------- 0.526E+02 -.127E+01 0.121E+02 -.149E-12 -.256E-12 0.557E-11 -.524E+02 0.137E+01 -.121E+02 -.111E+00 -.587E-01 -.466E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22556 8.28557 3.84630 0.001804 -0.005091 0.015873 5.33055 7.88541 6.44098 0.002961 0.003806 0.003189 5.63608 13.11990 5.97733 0.000343 0.003126 0.004974 5.73609 2.86561 6.61111 0.015794 -0.004359 0.005560 0.08754 0.04925 6.20461 -0.005919 -0.007848 -0.002812 3.78269 0.21170 3.59641 0.002056 -0.000900 -0.004405 2.87705 4.86056 4.23358 -0.008559 -0.002869 0.002201 2.74376 10.94707 4.50330 0.006438 -0.003978 -0.002300 8.98145 12.22337 4.74857 -0.002805 -0.017986 -0.019495 8.87184 4.02681 5.10158 -0.003761 -0.009086 0.015986 1.89951 13.16369 1.50671 0.002257 0.008178 0.010924 1.73485 2.88161 8.55116 -0.007033 -0.003872 -0.003460 1.66926 7.60624 1.51014 -0.019999 0.002196 0.006941 2.20341 8.10426 8.08534 0.023182 0.003930 -0.011701 6.55397 4.96839 1.38881 -0.036409 0.002039 -0.010193 5.74473 12.85293 9.47879 -0.001175 0.014623 0.004692 8.50202 13.43023 7.89486 0.010258 -0.000721 0.019303 8.73650 2.62770 8.17806 -0.011546 0.013132 -0.039988 4.17443 10.48483 8.16740 -0.027245 -0.062006 -0.005988 3.74544 5.35011 8.11806 0.035467 -0.001354 -0.003872 -0.07287 5.58013 2.16847 0.026392 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-0.007285 0.75124 14.33310 3.72076 -0.001950 0.008759 -0.017284 6.26037 7.47382 0.39535 -0.023337 0.004598 0.001656 5.17097 9.07461 1.51131 -0.011180 -0.008886 -0.025399 7.76208 7.01193 0.60767 -0.006986 0.018431 -0.012838 5.37071 9.56750 0.04291 -0.005778 -0.017087 0.019584 0.60833 1.27844 0.16540 0.003973 -0.006578 -0.006428 0.05206 14.34197 0.16886 -0.000362 -0.008961 0.002501 2.20495 1.30798 0.26948 0.007178 -0.006681 -0.003308 1.25639 15.41160 0.15589 -0.000605 -0.017276 0.009873 7.37820 1.89560 4.39679 0.006823 0.011744 -0.001970 7.52619 14.30658 3.88096 0.006105 0.009535 0.006314 7.03550 2.90653 3.23559 0.002804 -0.007069 0.004813 7.04030 13.15218 2.90438 0.002156 0.006596 -0.005199 5.89869 0.02602 7.42760 -0.009319 0.003728 -0.004084 4.35939 -0.10809 7.35930 -0.008889 -0.003727 -0.006228 ----------------------------------------------------------------------------------- total drift: 0.010626 0.041049 0.010298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6939345583 eV energy without entropy= -680.6939345583 energy(sigma->0) = -680.69393456 d Force = 0.1162200E-02[ 0.764E-03, 0.156E-02] d Energy = 0.1189134E-02-0.269E-04 d Force = 0.8893107E+00[ 0.890E+00, 0.889E+00] d Ewald = 0.8893110E+00-0.395E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001189 1 .order -0.001162 -0.001561 -0.000764 (g-gl).g = 0.679E-02 g.g = 0.574E-02 gl.gl = 0.105E-01 g(Force) = 0.574E-02 g(Stress)= 0.000E+00 ortho =-0.377E-03 gamma = 0.64549 trial = 0.28398 opt step = 0.55628 (harmonic = 0.55628) maximal distance =0.00451444 next E = -680.694274 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1724609E-03 (-0.2498924E-01) number of electron 560.0000099 magnetization augmentation part 34.7837268 magnetization free energy = -0.671143084410E+03 energy without entropy= -0.671143084410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4870444E-03 (-0.6228307E-03) number of electron 560.0000099 magnetization augmentation part 34.7847011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.0215 free energy = -0.671143571454E+03 energy without entropy= -0.671143571454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3498554E-04 (-0.2342914E-04) number of electron 560.0000099 magnetization augmentation part 34.7847011 magnetization free energy = -0.671143536469E+03 energy without entropy= -0.671143536469E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0774 2 -39.1512 3 -38.4969 4 -38.8391 5 -38.4929 6 -38.6739 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interactions contributing to vdW energy: 1251753 Edisp (eV): -9.55084 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102097.96891101089.38797************ 701.14334 -76.22666 620.09596 Hartree111123.36121110320.06411************ 427.89704 -65.79255 316.43247 E(xc) -2505.78169 -2506.44789 -2507.37314 0.81658 0.55817 2.01768 Local ************************206964.04977 -1093.20040 163.70085 -858.73593 n-local -668.37990 -677.41422 -681.62234 6.04771 -1.22307 1.23272 augment 154.10429 156.65009 165.20938 -2.06770 -0.98863 -4.64841 Kinetic 10166.37176 10216.60732 10314.44398 -43.24141 -19.98209 -76.28305 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08594 -10.88319 -8.22281 0.26902 0.24261 0.53380 ------------------------------------------------------------------------------------- Total -5.07902 -4.08501 -3.50242 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9.07451 1.51164 -0.011933 -0.013763 -0.034274 7.76187 7.01273 0.60749 -0.000074 0.016837 -0.010128 5.36981 9.56802 0.04364 -0.005448 -0.015247 0.015751 0.60853 1.27824 0.16517 -0.001273 -0.005335 -0.004689 0.05232 14.34116 0.16853 0.002570 -0.008041 0.002532 2.20518 1.30764 0.26909 -0.002336 -0.012729 -0.008669 1.25661 15.41078 0.15616 -0.001115 -0.013495 0.009467 7.37799 1.89576 4.39708 0.007512 0.016830 -0.002820 7.52651 14.30690 3.88139 0.008732 -0.010408 0.000920 7.03537 2.90643 3.23556 0.004427 -0.005838 0.008796 7.04020 13.15279 2.90433 0.001212 0.005153 -0.005942 5.89822 0.02594 7.42743 0.002829 0.000128 -0.011916 4.35908 -0.10763 7.35985 -0.008638 -0.003719 -0.006986 ----------------------------------------------------------------------------------- total drift: 0.013082 0.052201 -0.012649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6943745698 eV energy without entropy= -680.6943745698 energy(sigma->0) = -680.69437457 d Force = 0.4087102E-03[ 0.850E-04, 0.732E-03] d Energy = 0.4400115E-03-0.313E-04 d Force = 0.8540603E+00[ 0.855E+00, 0.853E+00] d Ewald = 0.8540603E+00 0.725E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6900935E-03 (-0.3538324E-01) number of electron 560.0000102 magnetization augmentation part 34.7833900 magnetization free energy = -0.671144261548E+03 energy without entropy= -0.671144261548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7148432E-03 (-0.9071505E-03) number of electron 560.0000102 magnetization augmentation part 34.7836944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.0034 free energy = -0.671144976391E+03 energy without entropy= -0.671144976391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5077293E-04 (-0.3213905E-04) number of electron 560.0000102 magnetization augmentation part 34.7836944 magnetization free energy = -0.671144925618E+03 energy without entropy= -0.671144925618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0779 2 -39.1517 3 -38.4943 4 -38.8411 5 -38.4929 6 -38.6748 7 -38.8121 8 -38.6380 9 -42.9188 10 -42.7172 11 -43.1527 12 -43.4378 13 -43.6867 14 -43.5636 15 -43.4237 16 -43.3735 17 -98.3509 18 -98.3313 19 -98.3048 20 -98.6257 21 -98.9775 22 -98.3428 23 -98.0231 24 -97.8245 25 -97.5438 26 -96.9713 27 -96.8342 28 -97.4301 29 -96.8257 30 -96.5646 31 -97.6612 32 -97.2063 33 -78.1415 34 -77.9974 35 -77.8718 36 -78.0780 37 -78.2314 38 -77.7374 39 -77.6632 40 -77.9594 41 -77.6569 42 -78.3948 43 -78.1061 44 -78.5780 45 -78.0310 46 -78.0670 47 -77.6932 48 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----------------------------------------------------------------------------------------------- 0.519E+02 -.153E+01 0.122E+02 0.448E-12 0.604E-13 -.118E-10 -.519E+02 0.173E+01 -.121E+02 0.316E-01 -.127E+00 -.178E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22559 8.28371 3.84742 0.001291 -0.005377 0.011561 5.33154 7.88597 6.44107 0.000999 0.001489 0.002173 5.63513 13.11913 5.97866 0.001434 0.003030 0.001709 5.73743 2.86569 6.61318 0.007809 -0.006227 0.003814 0.08696 0.04910 6.20499 -0.005895 -0.008827 -0.003834 3.78211 0.21263 3.59662 0.001125 -0.001151 -0.002354 2.87616 4.85993 4.23399 -0.003687 -0.003164 0.001538 2.74423 10.94519 4.50260 0.004017 -0.004445 -0.005762 8.98142 12.22269 4.74794 -0.008355 -0.009054 -0.006734 8.87167 4.02714 5.10187 -0.002367 -0.007954 0.010543 1.89853 13.16389 1.50925 -0.000021 -0.010798 0.015429 1.73497 2.88127 8.55020 0.002003 -0.002113 0.002616 1.66854 7.60582 1.51165 -0.011213 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0.006358 0.000626 4.00206 6.80160 2.63576 0.012338 -0.008994 -0.003375 7.65974 1.88988 0.79637 0.001806 -0.003035 -0.003479 7.81764 1.16276 -0.55730 0.003506 0.015597 -0.019125 5.04400 -0.81382 9.27534 0.010736 0.009390 -0.015874 3.82751 -1.50034 9.97679 0.001068 -0.004425 -0.005404 1.41506 2.58807 4.96459 0.006584 -0.006817 0.012923 1.72986 13.64677 4.71748 0.012944 -0.000391 -0.015833 0.59676 2.10042 3.71752 -0.003384 -0.020572 -0.006281 0.75038 14.33348 3.71929 0.005198 -0.003527 -0.010346 6.26005 7.47436 0.39538 -0.012010 -0.014878 -0.000377 5.16942 9.07419 1.51144 -0.010459 -0.004272 -0.001265 7.76164 7.01384 0.60714 0.016716 0.018089 -0.003697 5.36879 9.56832 0.04465 -0.000576 0.000669 0.003637 0.60872 1.27795 0.16486 -0.008960 -0.000611 -0.000811 0.05262 14.34018 0.16823 0.004594 -0.007864 0.002370 2.20538 1.30708 0.26855 -0.001965 -0.010471 -0.007575 1.25681 15.40972 0.15660 -0.001397 -0.009792 0.008108 7.37790 1.89619 4.39734 0.005255 0.004585 -0.000799 7.52698 14.30707 3.88186 0.007137 -0.010736 0.000450 7.03530 2.90622 3.23569 -0.000940 -0.004417 -0.001143 7.04012 13.15351 2.90418 -0.001910 0.004968 -0.007127 5.89778 0.02586 7.42706 0.007748 -0.001678 -0.013489 4.35862 -0.10722 7.36030 0.000441 -0.000414 0.000934 ----------------------------------------------------------------------------------- total drift: 0.017189 0.071580 -0.008727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6959138676 eV energy without entropy= -680.6959138676 energy(sigma->0) = -680.69591387 d Force = 0.1474744E-02[ 0.817E-03, 0.213E-02] d Energy = 0.1539298E-02-0.646E-04 d Force =-0.1731395E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1731394E+01-0.875E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001539 1 .order -0.001475 -0.002132 -0.000817 (g-gl).g = 0.487E-02 g.g = 0.614E-02 gl.gl = 0.574E-02 g(Force) = 0.614E-02 g(Stress)= 0.000E+00 ortho = 0.312E-03 gamma = 0.84784 trial = 0.33285 opt step = 0.53958 (harmonic = 0.53958) maximal distance =0.00403186 next E = -680.696103 (d E = -0.00173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9331523E-04 (-0.1356548E-01) number of electron 560.0000103 magnetization augmentation part 34.7833699 magnetization free energy = -0.671144883076E+03 energy without entropy= -0.671144883076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2448573E-03 (-0.3341386E-03) number of electron 560.0000103 magnetization augmentation part 34.7834944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 1.0603 free energy = -0.671145127933E+03 energy without entropy= -0.671145127933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2586575E-04 (-0.1168189E-04) number of electron 560.0000103 magnetization augmentation part 34.7834944 magnetization free energy = -0.671145102067E+03 energy without entropy= -0.671145102067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0783 2 -39.1526 3 -38.4924 4 -38.8437 5 -38.4936 6 -38.6766 7 -38.8121 8 -38.6395 9 -42.9218 10 -42.7200 11 -43.1559 12 -43.4370 13 -43.6840 14 -43.5677 15 -43.4233 16 -43.3692 17 -98.3501 18 -98.3328 19 -98.3044 20 -98.6256 21 -98.9762 22 -98.3417 23 -98.0244 24 -97.8246 25 -97.5448 26 -96.9728 27 -96.8331 28 -97.4327 29 -96.8262 30 -96.5668 31 -97.6618 32 -97.2057 33 -78.1324 34 -78.0001 35 -77.8735 36 -78.0776 37 -78.2291 38 -77.7361 39 -77.6629 40 -77.9599 41 -77.6580 42 -78.3945 43 -78.1121 44 -78.5749 45 -78.0284 46 -78.0752 47 -77.6944 48 -78.0427 49 -79.5543 50 -79.6514 51 -78.9458 52 -78.5538 53 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0.517E+02 -.167E+01 0.122E+02 0.426E-13 -.789E-12 -.473E-12 -.517E+02 0.179E+01 -.122E+02 0.211E-01 -.819E-01 0.989E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22561 8.28309 3.84784 0.000757 -0.007237 0.011177 5.33187 7.88616 6.44111 0.002554 0.002330 0.001630 5.63482 13.11890 5.97910 -0.000243 0.002346 0.003966 5.73792 2.86569 6.61387 0.007726 -0.006463 0.005305 0.08675 0.04902 6.20510 -0.004996 -0.010528 -0.003725 3.78193 0.21292 3.59667 0.001339 -0.001330 -0.001989 2.87583 4.85971 4.23413 -0.004300 -0.001755 0.000948 2.74441 10.94456 4.50236 0.004775 -0.007138 -0.006262 8.98139 12.22239 4.74767 -0.011229 -0.004642 -0.002152 8.87161 4.02720 5.10203 -0.001517 -0.006367 0.007569 1.89826 13.16397 1.51012 -0.004458 -0.019708 0.014642 1.73498 2.88114 8.54989 0.006503 0.001306 0.005946 1.66824 7.60567 1.51217 -0.006769 -0.004453 0.014516 2.20483 8.10453 8.08521 0.006634 -0.005774 -0.004887 6.55209 4.96860 1.38758 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-0.004134 0.005263 -0.008378 5.89751 0.02581 7.42683 0.010859 -0.002590 -0.014472 4.35834 -0.10696 7.36059 0.006225 0.001859 0.005850 ----------------------------------------------------------------------------------- total drift: 0.018493 0.045213 -0.003735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6961808501 eV energy without entropy= -680.6961808501 energy(sigma->0) = -680.69618085 d Force = 0.2762680E-03[ 0.451E-04, 0.507E-03] d Energy = 0.2669825E-03 0.929E-05 d Force =-0.1073400E+01[-0.107E+01,-0.107E+01] d Ewald =-0.1073400E+01 0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5632147E-03 (-0.3902548E-01) number of electron 560.0000106 magnetization augmentation part 34.7844068 magnetization free energy = -0.671145691148E+03 energy without entropy= -0.671145691148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8490377E-03 (-0.1011364E-02) number of electron 560.0000106 magnetization augmentation part 34.7838484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 0.9872 free energy = -0.671146540185E+03 energy without entropy= -0.671146540185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5776490E-04 (-0.2968588E-04) number of electron 560.0000106 magnetization augmentation part 34.7838484 magnetization free energy = -0.671146482420E+03 energy without entropy= -0.671146482420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0787 2 -39.1528 3 -38.4927 4 -38.8453 5 -38.4943 6 -38.6774 7 -38.8105 8 -38.6414 9 -42.9245 10 -42.7209 11 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7.01585 0.60662 0.007101 0.010321 -0.002493 5.36730 9.56897 0.04611 -0.000053 0.003243 -0.000587 0.60875 1.27755 0.16442 -0.000584 -0.003141 -0.001761 0.05319 14.33857 0.16783 -0.001140 -0.008480 0.001786 2.20565 1.30608 0.26760 0.012983 0.002589 0.002461 1.25709 15.40798 0.15738 -0.001608 -0.008758 0.007121 7.37782 1.89679 4.39774 0.002491 -0.006672 0.001221 7.52781 14.30713 3.88256 0.000380 0.012027 0.006571 7.03513 2.90585 3.23574 -0.006823 -0.001783 -0.009620 7.03992 13.15469 2.90381 0.005273 0.009460 0.002430 5.89731 0.02569 7.42624 -0.011289 0.002253 0.001150 4.35805 -0.10656 7.36110 -0.001604 -0.000777 0.001625 ----------------------------------------------------------------------------------- total drift: 0.024089 0.041536 -0.049163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6973710647 eV energy without entropy= -680.6973710647 energy(sigma->0) = -680.69737106 d Force = 0.1148011E-02[ 0.559E-03, 0.174E-02] d Energy = 0.1190215E-02-0.422E-04 d Force =-0.3319991E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3319992E+01 0.667E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001190 1 .order -0.001148 -0.001737 -0.000559 (g-gl).g = 0.485E-02 g.g = 0.447E-02 gl.gl = 0.614E-02 g(Force) = 0.447E-02 g(Stress)= 0.000E+00 ortho = 0.218E-03 gamma = 0.78953 trial = 0.37419 opt step = 0.55177 (harmonic = 0.55177) maximal distance =0.00373409 next E = -680.697462 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3301320E-04 (-0.8600586E-02) number of electron 560.0000108 magnetization augmentation part 34.7848073 magnetization free energy = -0.671146573199E+03 energy without entropy= -0.671146573199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1510698E-03 (-0.2073552E-03) number of electron 560.0000108 magnetization augmentation part 34.7845029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0900 1.0900 free energy = -0.671146724268E+03 energy without entropy= -0.671146724268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.9953750E-05 (-0.7953000E-05) number of electron 560.0000108 magnetization augmentation part 34.7845029 magnetization free energy = -0.671146714315E+03 energy without entropy= -0.671146714315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0782 2 -39.1527 3 -38.4943 4 -38.8465 5 -38.4948 6 -38.6774 7 -38.8081 8 -38.6433 9 -42.9263 10 -42.7205 11 -43.1586 12 -43.4403 13 -43.6824 14 -43.5677 15 -43.4270 16 -43.3763 17 -98.3480 18 -98.3353 19 -98.3062 20 -98.6272 21 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1.27745 0.16430 0.006459 -0.006245 -0.003885 0.05336 14.33809 0.16772 -0.004860 -0.009277 0.001007 2.20572 1.30577 0.26731 0.020312 0.007935 0.006473 1.25717 15.40747 0.15763 -0.001550 -0.009043 0.006627 7.37781 1.89695 4.39785 0.001949 -0.007847 0.001130 7.52806 14.30711 3.88276 -0.002290 0.023207 0.009305 7.03506 2.90574 3.23573 -0.008058 -0.001026 -0.010777 7.03985 13.15504 2.90367 0.010152 0.011881 0.007398 5.89722 0.02563 7.42596 -0.021967 0.004462 0.007825 4.35791 -0.10637 7.36134 -0.005777 -0.002002 -0.000958 ----------------------------------------------------------------------------------- total drift: 0.029620 0.037343 -0.018536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6975115875 eV energy without entropy= -680.6975115875 energy(sigma->0) = -680.69751159 d Force = 0.1464770E-03[ 0.277E-04, 0.265E-03] d Energy = 0.1405228E-03 0.595E-05 d Force =-0.1574994E+01[-0.157E+01,-0.158E+01] d Ewald =-0.1574994E+01-0.130E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5830952E-03 (-0.4590728E-01) number of electron 560.0000111 magnetization augmentation part 34.7853644 magnetization free energy = -0.671147307364E+03 energy without entropy= -0.671147307364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9503604E-03 (-0.1117664E-02) number of electron 560.0000111 magnetization augmentation part 34.7850076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.671148257724E+03 energy without entropy= -0.671148257724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5836155E-04 (-0.3247503E-04) number of electron 560.0000111 magnetization augmentation part 34.7850076 magnetization free energy = -0.671148199362E+03 energy without entropy= -0.671148199362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0774 2 -39.1521 3 -38.4944 4 -38.8471 5 -38.4944 6 -38.6767 7 -38.8061 8 -38.6435 9 -42.9265 10 -42.7186 11 -43.1579 12 -43.4409 13 -43.6840 14 -43.5666 15 -43.4277 16 -43.3801 17 -98.3478 18 -98.3368 19 -98.3078 20 -98.6274 21 -98.9701 22 -98.3361 23 -98.0217 24 -97.8254 25 -97.5458 26 -96.9745 27 -96.8332 28 -97.4344 29 -96.8287 30 -96.5685 31 -97.6608 32 -97.2088 33 -78.1641 34 -77.9976 35 -77.8641 36 -78.0874 37 -78.2345 38 -77.7441 39 -77.6601 40 -77.9723 41 -77.6543 42 -78.4003 43 -78.0936 44 -78.5777 45 -78.0295 46 -78.0637 47 -77.6980 48 -78.0418 49 -79.5507 50 -79.6456 51 -78.9469 52 -78.5584 53 -78.7351 54 -79.1803 55 -78.7829 56 -78.3122 57 -78.7247 58 -78.9678 59 -79.5057 60 -77.7407 61 -77.5183 62 -78.6496 63 -77.5050 64 -78.4254 65 -78.0555 66 -78.6876 67 -78.1069 68 -77.4489 69 -77.5106 70 -77.9526 71 -77.4272 72 -78.5651 73 -78.0247 74 -77.5480 75 -77.3850 76 -77.8574 77 -78.9552 78 -78.6763 79 -79.1169 80 -79.1481 81 -79.5110 82 -77.8954 83 -78.5048 84 -78.5048 85 -78.6289 86 -78.8161 87 -42.5132 88 -43.2221 89 -42.7142 90 -43.4103 91 -42.3683 92 -42.3888 93 -42.2800 94 -41.4692 95 -41.9212 96 -41.8964 97 -42.0791 98 -43.0998 99 -42.0539 100 -41.9356 101 -41.8640 102 -41.7064 103 -42.3441 104 -42.5640 105 -41.8392 106 -42.4306 107 -42.7132 108 -43.0354 109 -41.4700 110 -42.0290 111 -41.8938 112 -42.3447 113 -42.1555 114 -42.3594 115 -41.9235 116 -41.9016 117 -42.3605 118 -42.4289 119 -42.5988 120 -43.2946 121 -41.2789 122 -42.5954 123 -41.5531 124 -40.7867 125 -41.9292 126 -42.2098 127 -41.7402 128 -41.6010 129 -42.3958 130 -42.2845 E-fermi : -3.4905 XC(G=0): -4.1684 alpha+bet : -3.3226 Fermi energy: -3.4904865444 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4390 2.00000 53 -22.4281 2.00000 54 -22.4253 2.00000 55 -22.3221 2.00000 56 -22.3101 2.00000 57 -22.3061 2.00000 58 -22.2717 2.00000 59 -22.1920 2.00000 60 -22.0329 2.00000 61 -21.8848 2.00000 62 -21.7534 2.00000 63 -17.3629 2.00000 64 -17.1795 2.00000 65 -17.1227 2.00000 66 -16.8854 2.00000 67 -16.6475 2.00000 68 -16.4504 2.00000 69 -16.4189 2.00000 70 -16.2283 2.00000 71 -15.4415 2.00000 72 -15.3716 2.00000 73 -15.3493 2.00000 74 -15.3282 2.00000 75 -15.3108 2.00000 76 -15.2474 2.00000 77 -15.1246 2.00000 78 -15.0951 2.00000 79 -15.0914 2.00000 80 -15.0747 2.00000 81 -15.0536 2.00000 82 -15.0287 2.00000 83 -14.9585 2.00000 84 -14.9255 2.00000 85 -14.9017 2.00000 86 -14.8807 2.00000 87 -14.8582 2.00000 88 -14.8516 2.00000 89 -14.8397 2.00000 90 -14.7860 2.00000 91 -14.7662 2.00000 92 -14.7591 2.00000 93 -14.7172 2.00000 94 -14.6953 2.00000 95 -13.0556 2.00000 96 -12.9409 2.00000 97 -12.6423 2.00000 98 -12.6371 2.00000 99 -12.5187 2.00000 100 -12.3714 2.00000 101 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2.00000 200 -6.3660 2.00000 201 -6.3386 2.00000 202 -6.3048 2.00000 203 -6.2811 2.00000 204 -6.2461 2.00000 205 -6.2239 2.00000 206 -6.2146 2.00000 207 -6.1862 2.00000 208 -6.1607 2.00000 209 -6.1529 2.00000 210 -6.0989 2.00000 211 -6.0713 2.00000 212 -6.0163 2.00000 213 -6.0046 2.00000 214 -5.9945 2.00000 215 -5.9661 2.00000 216 -5.9514 2.00000 217 -5.9129 2.00000 218 -5.8956 2.00000 219 -5.7771 2.00000 220 -5.7303 2.00000 221 -5.7028 2.00000 222 -5.6912 2.00000 223 -5.6795 2.00000 224 -5.6663 2.00000 225 -5.6518 2.00000 226 -5.6287 2.00000 227 -5.6048 2.00000 228 -5.5773 2.00000 229 -5.5521 2.00000 230 -5.5076 2.00000 231 -5.4746 2.00000 232 -5.4599 2.00000 233 -5.4034 2.00000 234 -5.3137 2.00000 235 -5.2798 2.00000 236 -5.2422 2.00000 237 -5.1965 2.00000 238 -5.1667 2.00000 239 -5.1552 2.00000 240 -5.1245 2.00000 241 -5.1097 2.00000 242 -5.0577 2.00000 243 -4.9470 2.00000 244 -4.9421 2.00000 245 -4.9013 2.00000 246 -4.8807 2.00000 247 -4.8443 2.00000 248 -4.7629 2.00000 249 -4.7616 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0.00000 301 3.2246 0.00000 302 3.2467 0.00000 303 3.2808 0.00000 304 3.3199 0.00000 305 3.3658 0.00000 306 3.3931 0.00000 307 3.4021 0.00000 308 3.4825 0.00000 309 3.5127 0.00000 310 3.5603 0.00000 311 3.6020 0.00000 312 3.6278 0.00000 313 3.6330 0.00000 314 3.6542 0.00000 315 3.6970 0.00000 316 3.7096 0.00000 317 3.7625 0.00000 318 3.8011 0.00000 319 3.8266 0.00000 320 3.8682 0.00000 321 3.9036 0.00000 322 3.9465 0.00000 323 3.9885 0.00000 324 4.0223 0.00000 325 4.0509 0.00000 326 4.0684 0.00000 327 4.0978 0.00000 328 4.1401 0.00000 329 4.1506 0.00000 330 4.2156 0.00000 331 4.2512 0.00000 332 4.2576 0.00000 333 4.2834 0.00000 334 4.3143 0.00000 335 4.3265 0.00000 336 4.3588 0.00000 337 4.3879 0.00000 338 4.4062 0.00000 339 4.4121 0.00000 340 4.4463 0.00000 341 4.4567 0.00000 342 4.4937 0.00000 343 4.5174 0.00000 344 4.5229 0.00000 345 4.5556 0.00000 346 4.5730 0.00000 347 4.6060 0.00000 348 4.6164 0.00000 349 4.6515 0.00000 350 4.6672 0.00000 351 4.7043 0.00000 352 4.7288 0.00000 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-22.5077 2.00000 49 -22.4648 2.00000 50 -22.4603 2.00000 51 -22.4400 2.00000 52 -22.4383 2.00000 53 -22.4261 2.00000 54 -22.4003 2.00000 55 -22.3282 2.00000 56 -22.3265 2.00000 57 -22.3098 2.00000 58 -22.2723 2.00000 59 -22.1897 2.00000 60 -22.0331 2.00000 61 -21.8850 2.00000 62 -21.7534 2.00000 63 -17.3629 2.00000 64 -17.1845 2.00000 65 -17.1229 2.00000 66 -16.8842 2.00000 67 -16.6396 2.00000 68 -16.4608 2.00000 69 -16.4125 2.00000 70 -16.2219 2.00000 71 -15.4447 2.00000 72 -15.3714 2.00000 73 -15.3478 2.00000 74 -15.3323 2.00000 75 -15.3129 2.00000 76 -15.2465 2.00000 77 -15.1238 2.00000 78 -15.0959 2.00000 79 -15.0917 2.00000 80 -15.0749 2.00000 81 -15.0530 2.00000 82 -15.0281 2.00000 83 -14.9577 2.00000 84 -14.9259 2.00000 85 -14.9017 2.00000 86 -14.8807 2.00000 87 -14.8641 2.00000 88 -14.8527 2.00000 89 -14.8385 2.00000 90 -14.7914 2.00000 91 -14.7718 2.00000 92 -14.7511 2.00000 93 -14.7182 2.00000 94 -14.6880 2.00000 95 -13.0493 2.00000 96 -12.9367 2.00000 97 -12.6428 2.00000 98 -12.6224 2.00000 99 -12.5186 2.00000 100 -12.3717 2.00000 101 -12.2002 2.00000 102 -12.1206 2.00000 103 -11.9989 2.00000 104 -11.8108 2.00000 105 -11.7911 2.00000 106 -11.7553 2.00000 107 -11.7293 2.00000 108 -11.6493 2.00000 109 -11.5927 2.00000 110 -11.5600 2.00000 111 -11.4293 2.00000 112 -11.3938 2.00000 113 -11.3176 2.00000 114 -11.2505 2.00000 115 -11.1688 2.00000 116 -11.0749 2.00000 117 -11.0500 2.00000 118 -11.0205 2.00000 119 -10.9921 2.00000 120 -10.9372 2.00000 121 -10.9141 2.00000 122 -10.7783 2.00000 123 -10.7524 2.00000 124 -10.6087 2.00000 125 -10.5996 2.00000 126 -10.4703 2.00000 127 -10.3414 2.00000 128 -10.3080 2.00000 129 -10.2868 2.00000 130 -10.2332 2.00000 131 -10.1410 2.00000 132 -10.0929 2.00000 133 -10.0535 2.00000 134 -9.9732 2.00000 135 -9.9608 2.00000 136 -9.8619 2.00000 137 -9.7813 2.00000 138 -9.7009 2.00000 139 -9.6616 2.00000 140 -9.5628 2.00000 141 -9.4791 2.00000 142 -9.4528 2.00000 143 -9.3905 2.00000 144 -9.3786 2.00000 145 -9.3488 2.00000 146 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0.000794 ----------------------------------------------------------------------------------- total drift: 0.078374 0.064896 -0.052398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6986715623 eV energy without entropy= -680.6986715623 energy(sigma->0) = -680.69867156 d Force = 0.1089041E-02[ 0.442E-03, 0.174E-02] d Energy = 0.1159975E-02-0.709E-04 d Force =-0.2382497E+01[-0.238E+01,-0.239E+01] d Ewald =-0.2382499E+01 0.187E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001160 1 .order -0.001089 -0.001736 -0.000442 (g-gl).g = 0.383E-02 g.g = 0.410E-02 gl.gl = 0.447E-02 g(Force) = 0.410E-02 g(Stress)= 0.000E+00 ortho = 0.156E-03 gamma = 0.85657 trial = 0.40971 opt step = 0.54957 (harmonic = 0.54957) maximal distance =0.00365152 next E = -680.698676 (d E = -0.00116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7987974E-04 (-0.5193957E-02) number of electron 560.0000112 magnetization augmentation part 34.7853304 magnetization free energy = -0.671148337604E+03 energy without entropy= -0.671148337604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7982887E-04 (-0.1116844E-03) number of electron 560.0000112 magnetization augmentation part 34.7852196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 free energy = -0.671148417433E+03 energy without entropy= -0.671148417433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.4880276E-05 (-0.4950300E-05) number of electron 560.0000112 magnetization augmentation part 34.7852196 magnetization free energy = -0.671148412552E+03 energy without entropy= -0.671148412552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0762 2 -39.1516 3 -38.4932 4 -38.8477 5 -38.4936 6 -38.6760 7 -38.8047 8 -38.6429 9 -42.9264 10 -42.7167 11 -43.1569 12 -43.4408 13 -43.6856 14 -43.5661 15 -43.4271 16 -43.3823 17 -98.3473 18 -98.3374 19 -98.3088 20 -98.6289 21 -98.9684 22 -98.3361 23 -98.0192 24 -97.8254 25 -97.5452 26 -96.9750 27 -96.8341 28 -97.4333 29 -96.8288 30 -96.5676 31 -97.6592 32 -97.2092 33 -78.1672 34 -77.9976 35 -77.8650 36 -78.0885 37 -78.2337 38 -77.7473 39 -77.6588 40 -77.9720 41 -77.6572 42 -78.4002 43 -78.0932 44 -78.5795 45 -78.0298 46 -78.0625 47 -77.6961 48 -78.0422 49 -79.5497 50 -79.6464 51 -78.9468 52 -78.5581 53 -78.7342 54 -79.1803 55 -78.7843 56 -78.3128 57 -78.7245 58 -78.9671 59 -79.5044 60 -77.7384 61 -77.5184 62 -78.6482 63 -77.5065 64 -78.4254 65 -78.0578 66 -78.6868 67 -78.1081 68 -77.4471 69 -77.5095 70 -77.9510 71 -77.4299 72 -78.5620 73 -78.0211 74 -77.5472 75 -77.3826 76 -77.8572 77 -78.9556 78 -78.6757 79 -79.1173 80 -79.1475 81 -79.5090 82 -77.8946 83 -78.5039 84 -78.5044 85 -78.6295 86 -78.8167 87 -42.5100 88 -43.2215 89 -42.7182 90 -43.4121 91 -42.3694 92 -42.3894 93 -42.2805 94 -41.4690 95 -41.9181 96 -41.8964 97 -42.0751 98 -43.1003 99 -42.0556 100 -41.9371 101 -41.8652 102 -41.7057 103 -42.3437 104 -42.5617 105 -41.8385 106 -42.4304 107 -42.7120 108 -43.0338 109 -41.4714 110 -42.0293 111 -41.8952 112 -42.3450 113 -42.1582 114 -42.3595 115 -41.9227 116 -41.9023 117 -42.3603 118 -42.4245 119 -42.5976 120 -43.2925 121 -41.2785 122 -42.5944 123 -41.5506 124 -40.7868 125 -41.9290 126 -42.2080 127 -41.7392 128 -41.6040 129 -42.3968 130 -42.2853 E-fermi : -3.4895 XC(G=0): -4.1655 alpha+bet : -3.3226 Fermi energy: -3.4894576405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8754 2.00000 2 -31.8093 2.00000 3 -31.5736 2.00000 4 -31.5387 2.00000 5 -31.3884 2.00000 6 -31.3774 2.00000 7 -31.2444 2.00000 8 -31.2309 2.00000 9 -27.3956 2.00000 10 -26.9954 2.00000 11 -26.7878 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311 3.6025 0.00000 312 3.6282 0.00000 313 3.6334 0.00000 314 3.6550 0.00000 315 3.6983 0.00000 316 3.7099 0.00000 317 3.7639 0.00000 318 3.8016 0.00000 319 3.8281 0.00000 320 3.8689 0.00000 321 3.9049 0.00000 322 3.9474 0.00000 323 3.9887 0.00000 324 4.0230 0.00000 325 4.0515 0.00000 326 4.0693 0.00000 327 4.0989 0.00000 328 4.1412 0.00000 329 4.1510 0.00000 330 4.2160 0.00000 331 4.2526 0.00000 332 4.2592 0.00000 333 4.2855 0.00000 334 4.3147 0.00000 335 4.3283 0.00000 336 4.3602 0.00000 337 4.3884 0.00000 338 4.4075 0.00000 339 4.4135 0.00000 340 4.4495 0.00000 341 4.4573 0.00000 342 4.4947 0.00000 343 4.5182 0.00000 344 4.5244 0.00000 345 4.5582 0.00000 346 4.5734 0.00000 347 4.6075 0.00000 348 4.6172 0.00000 349 4.6521 0.00000 350 4.6683 0.00000 351 4.7051 0.00000 352 4.7300 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8754 2.00000 2 -31.8093 2.00000 3 -31.5736 2.00000 4 -31.5387 2.00000 5 -31.3884 2.00000 6 -31.3774 2.00000 7 -31.2444 2.00000 8 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251737 Edisp (eV): -9.55036 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102102.35184101097.42983************ 699.25911 -75.88087 618.61328 Hartree111129.57177110327.82649************ 428.03573 -66.00564 315.65397 E(xc) -2505.81411 -2506.47998 -2507.39648 0.81732 0.55372 2.01656 Local ************************206969.67336 -1091.81020 163.51372 -856.56000 n-local -668.45642 -677.39208 -681.54662 5.96831 -1.15187 1.23400 augment 154.13333 156.67543 165.17527 -2.04616 -0.98705 -4.63659 Kinetic 10167.02779 10217.09130 10314.04439 -42.88283 -19.95716 -76.29012 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10616 -10.88295 -8.21960 0.26591 0.24527 0.53217 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6987729447 eV energy without entropy= -680.6987729447 energy(sigma->0) = -680.69877294 d Force = 0.1048923E-03[ 0.590E-04, 0.151E-03] d Energy = 0.1013823E-03 0.351E-05 d Force =-0.8118618E+00[-0.812E+00,-0.812E+00] d Ewald =-0.8118619E+00 0.845E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3069076E-03 (-0.4689012E-01) number of electron 560.0000115 magnetization augmentation part 34.7837783 magnetization free energy = -0.671148110525E+03 energy without entropy= -0.671148110525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1052750E-02 (-0.1218903E-02) number of electron 560.0000115 magnetization augmentation part 34.7848514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 1.0410 free energy = -0.671149163275E+03 energy without entropy= -0.671149163275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9079162E-04 (-0.3093557E-04) number of electron 560.0000115 magnetization augmentation part 34.7848514 magnetization free energy = -0.671149072484E+03 energy without entropy= -0.671149072484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0763 2 -39.1526 3 -38.4917 4 -38.8487 5 -38.4938 6 -38.6763 7 -38.8050 8 -38.6445 9 -42.9285 10 -42.7180 11 -43.1566 12 -43.4390 13 -43.6845 14 -43.5695 15 -43.4252 16 -43.3787 17 -98.3478 18 -98.3384 19 -98.3100 20 -98.6287 21 -98.9673 22 -98.3389 23 -98.0184 24 -97.8256 25 -97.5466 26 -96.9778 27 -96.8345 28 -97.4331 29 -96.8285 30 -96.5674 31 -97.6592 32 -97.2102 33 -78.1518 34 -78.0014 35 -77.8697 36 -78.0891 37 -78.2281 38 -77.7396 39 -77.6614 40 -77.9697 41 -77.6589 42 -78.3956 43 -78.1102 44 -78.5770 45 -78.0299 46 -78.0763 47 -77.6975 48 -78.0440 49 -79.5495 50 -79.6459 51 -78.9497 52 -78.5592 53 -78.7354 54 -79.1796 55 -78.7834 56 -78.3146 57 -78.7263 58 -78.9689 59 -79.5041 60 -77.7367 61 -77.5237 62 -78.6468 63 -77.5069 64 -78.4269 65 -78.0619 66 -78.6817 67 -78.1045 68 -77.4453 69 -77.5127 70 -77.9457 71 -77.4222 72 -78.5623 73 -78.0301 74 -77.5536 75 -77.3813 76 -77.8572 77 -78.9547 78 -78.6786 79 -79.1204 80 -79.1455 81 -79.5087 82 -77.8916 83 -78.5035 84 -78.5046 85 -78.6291 86 -78.8143 87 -42.5020 88 -43.2251 89 -42.7279 90 -43.4116 91 -42.3787 92 -42.3861 93 -42.2847 94 -41.4702 95 -41.9004 96 -41.8896 97 -42.0814 98 -43.0932 99 -42.0490 100 -41.9343 101 -41.8675 102 -41.7083 103 -42.3438 104 -42.5690 105 -41.8414 106 -42.4310 107 -42.7125 108 -43.0335 109 -41.4685 110 -42.0249 111 -41.9073 112 -42.3323 113 -42.1649 114 -42.3654 115 -41.9356 116 -41.9013 117 -42.3497 118 -42.4231 119 -42.6041 120 -43.2951 121 -41.2755 122 -42.5922 123 -41.5510 124 -40.7874 125 -41.9297 126 -42.2102 127 -41.7359 128 -41.6039 129 -42.4026 130 -42.2841 E-fermi : -3.4922 XC(G=0): -4.1699 alpha+bet : -3.3226 Fermi energy: -3.4921999687 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8764 2.00000 2 -31.8095 2.00000 3 -31.5746 2.00000 4 -31.5390 2.00000 5 -31.3888 2.00000 6 -31.3790 2.00000 7 -31.2429 2.00000 8 -31.2311 2.00000 9 -27.3922 2.00000 10 -26.9973 2.00000 11 -26.7833 2.00000 12 -26.6901 2.00000 13 -26.6747 2.00000 14 -26.6581 2.00000 15 -26.3290 2.00000 16 -26.2441 2.00000 17 -24.4026 2.00000 18 -24.1255 2.00000 19 -24.1036 2.00000 20 -24.0373 2.00000 21 -23.8897 2.00000 22 -23.7150 2.00000 23 -23.7029 2.00000 24 -23.6674 2.00000 25 -23.6546 2.00000 26 -23.6087 2.00000 27 -23.4176 2.00000 28 -23.4155 2.00000 29 -23.3805 2.00000 30 -23.3735 2.00000 31 -23.3476 2.00000 32 -23.3177 2.00000 33 -23.1862 2.00000 34 -23.1697 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283 1.5673 0.00000 284 1.6370 0.00000 285 1.7568 0.00000 286 1.8785 0.00000 287 2.0440 0.00000 288 2.4240 0.00000 289 2.4619 0.00000 290 2.6418 0.00000 291 2.7470 0.00000 292 2.8337 0.00000 293 2.8697 0.00000 294 2.9046 0.00000 295 2.9523 0.00000 296 3.0097 0.00000 297 3.0537 0.00000 298 3.1181 0.00000 299 3.1724 0.00000 300 3.2119 0.00000 301 3.2243 0.00000 302 3.2459 0.00000 303 3.2807 0.00000 304 3.3208 0.00000 305 3.3645 0.00000 306 3.3919 0.00000 307 3.4004 0.00000 308 3.4811 0.00000 309 3.5121 0.00000 310 3.5596 0.00000 311 3.6011 0.00000 312 3.6271 0.00000 313 3.6324 0.00000 314 3.6533 0.00000 315 3.6966 0.00000 316 3.7085 0.00000 317 3.7625 0.00000 318 3.7991 0.00000 319 3.8269 0.00000 320 3.8677 0.00000 321 3.9033 0.00000 322 3.9447 0.00000 323 3.9870 0.00000 324 4.0216 0.00000 325 4.0500 0.00000 326 4.0681 0.00000 327 4.0971 0.00000 328 4.1398 0.00000 329 4.1506 0.00000 330 4.2152 0.00000 331 4.2504 0.00000 332 4.2571 0.00000 333 4.2830 0.00000 334 4.3137 0.00000 335 4.3250 0.00000 336 4.3584 0.00000 337 4.3870 0.00000 338 4.4063 0.00000 339 4.4125 0.00000 340 4.4458 0.00000 341 4.4555 0.00000 342 4.4918 0.00000 343 4.5155 0.00000 344 4.5225 0.00000 345 4.5533 0.00000 346 4.5708 0.00000 347 4.6049 0.00000 348 4.6150 0.00000 349 4.6502 0.00000 350 4.6655 0.00000 351 4.7026 0.00000 352 4.7267 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8764 2.00000 2 -31.8095 2.00000 3 -31.5746 2.00000 4 -31.5390 2.00000 5 -31.3888 2.00000 6 -31.3790 2.00000 7 -31.2429 2.00000 8 -31.2311 2.00000 9 -27.3922 2.00000 10 -26.9972 2.00000 11 -26.7835 2.00000 12 -26.6900 2.00000 13 -26.6746 2.00000 14 -26.6582 2.00000 15 -26.3290 2.00000 16 -26.2441 2.00000 17 -24.4034 2.00000 18 -24.1246 2.00000 19 -24.1042 2.00000 20 -24.0368 2.00000 21 -23.8911 2.00000 22 -23.7145 2.00000 23 -23.7053 2.00000 24 -23.6690 2.00000 25 -23.6559 2.00000 26 -23.6084 2.00000 27 -23.4176 2.00000 28 -23.4162 2.00000 29 -23.3784 2.00000 30 -23.3646 2.00000 31 -23.3501 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-0.011020 -0.020927 -0.006579 3.62833 14.25685 1.75384 -0.013018 -0.004448 0.001917 6.28610 2.96550 1.68994 0.015923 0.015779 0.000678 5.73818 12.93189 1.77763 -0.014844 0.004612 0.001985 9.26466 5.53636 3.63096 0.009249 -0.005653 0.002854 0.03974 10.74826 3.45389 -0.005105 0.030658 -0.012064 4.24288 2.94403 3.04200 -0.031229 -0.003976 0.017793 4.38542 13.17081 3.79607 0.011085 -0.013377 -0.009944 8.32242 1.44519 0.21884 0.003974 -0.010978 -0.007811 4.81869 -1.51716 9.97105 -0.017119 -0.021203 0.015128 0.78363 2.90927 4.26355 -0.028580 0.028668 0.000312 1.05507 13.40565 4.01285 0.009421 -0.011250 -0.006564 6.86736 6.68568 0.35124 -0.015345 0.003018 -0.010641 5.12474 8.77363 0.55707 0.003852 0.007311 0.032505 1.44299 0.84146 -0.13586 0.007226 -0.000969 0.006393 1.01736 14.40185 0.27044 -0.005513 -0.007667 -0.003709 7.47588 2.84705 4.12710 -0.003153 -0.006885 -0.007271 7.71557 13.38135 3.60894 0.012557 0.010760 0.012295 5.08679 0.19094 7.96023 -0.020097 0.003291 0.000879 -0.28201 7.51567 8.34848 0.028464 -0.006415 0.010281 0.54628 6.26120 8.91008 0.001789 0.002178 0.000609 3.70420 7.89101 0.05090 0.051800 0.007879 0.017638 3.18869 6.40420 -0.16506 0.007650 -0.027723 -0.000300 6.65966 10.65743 4.65344 -0.006523 -0.004712 0.002451 6.71785 5.51675 5.29498 0.000120 -0.001739 -0.004003 7.52672 10.33782 5.95226 0.000730 -0.002351 0.012810 7.27040 5.44965 6.87746 -0.000930 0.000397 0.002837 2.45780 14.99042 8.32096 -0.002040 0.015207 0.041790 2.60404 0.74612 9.60414 -0.002769 -0.002995 0.010839 1.31509 14.98666 9.35193 0.010317 -0.004365 0.001939 3.77592 1.82816 9.81395 0.000090 -0.014366 -0.006252 7.73803 11.38705 9.57166 -0.007669 0.003402 -0.000855 7.93463 5.08019 8.75129 -0.005434 0.007465 0.001079 6.40599 10.50372 9.68876 0.001435 0.006317 -0.003470 6.37210 5.28822 8.82260 0.008232 0.007878 -0.003786 0.24689 10.16801 6.18545 -0.003671 0.003249 0.005772 0.85214 6.10116 5.90418 0.000685 0.003395 0.004093 0.26423 11.43977 7.07274 0.005254 0.005449 -0.005751 1.22351 4.97839 6.93840 -0.004711 0.001323 -0.008259 3.69032 8.19929 3.18672 0.005687 -0.004994 0.006197 4.00558 6.79983 2.63679 -0.001466 -0.006311 0.001131 7.66046 1.88698 0.79440 -0.002623 0.000097 -0.002312 7.82073 1.17431 -0.56673 0.001638 0.014643 -0.018132 5.04452 -0.81490 9.27591 0.003086 0.012351 -0.008360 3.82591 -1.50115 9.97543 0.010506 0.003260 -0.002486 1.41308 2.58806 4.96434 0.011457 -0.014811 0.014615 1.73278 13.64523 4.70881 -0.002929 -0.002481 -0.023094 0.59417 2.09970 3.71725 -0.001608 -0.023999 -0.004562 0.74947 14.33390 3.71499 0.000064 0.004074 -0.007851 6.25733 7.47405 0.39549 0.000426 -0.001000 0.001255 5.16497 9.07299 1.51340 -0.004436 -0.015360 -0.014329 7.76213 7.01959 0.60559 0.008617 0.011994 0.005866 5.36495 9.56987 0.04835 -0.000386 -0.003389 -0.002487 0.60883 1.27665 0.16360 0.004694 -0.004655 -0.000546 0.05401 14.33538 0.16735 0.008627 -0.008769 0.002819 2.20667 1.30454 0.26613 -0.008052 -0.005597 -0.006213 1.25739 15.40468 0.15913 -0.000540 -0.005896 0.005071 7.37791 1.89739 4.39834 0.001626 0.005965 -0.004337 7.52912 14.30770 3.88399 0.000650 -0.010260 -0.001159 7.03428 2.90521 3.23509 -0.004463 0.002455 -0.000755 7.03995 13.15722 2.90330 -0.007436 0.004410 -0.009153 5.89563 0.02560 7.42510 0.010104 -0.003405 -0.011428 4.35694 -0.10564 7.36239 -0.000637 0.001542 0.003817 ----------------------------------------------------------------------------------- total drift: 0.066818 0.065974 -0.047052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6998798345 eV energy without entropy= -680.6998798345 energy(sigma->0) = -680.69987983 d Force = 0.1061033E-02[ 0.213E-03, 0.191E-02] d Energy = 0.1106890E-02-0.459E-04 d Force =-0.1260548E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1260547E+01-0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001107 1 .order -0.001061 -0.001909 -0.000213 (g-gl).g = 0.340E-02 g.g = 0.401E-02 gl.gl = 0.410E-02 g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho = 0.422E-03 gamma = 0.82942 trial = 0.43768 opt step = 0.49258 (harmonic = 0.49258) maximal distance =0.00295096 next E = -680.699847 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1516658E-03 (-0.6722462E-03) number of electron 560.0000115 magnetization augmentation part 34.7839259 magnetization free energy = -0.671149011610E+03 energy without entropy= -0.671149011610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3581503E-05 (-0.1224969E-04) number of electron 560.0000115 magnetization augmentation part 34.7839259 magnetization free energy = -0.671149015191E+03 energy without entropy= -0.671149015191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0767 2 -39.1535 3 -38.4904 4 -38.8497 5 -38.4942 6 -38.6769 7 -38.8058 8 -38.6465 9 -42.9305 10 -42.7195 11 -43.1565 12 -43.4382 13 -43.6837 14 -43.5721 15 -43.4238 16 -43.3756 17 -98.3484 18 -98.3400 19 -98.3106 20 -98.6286 21 -98.9669 22 -98.3417 23 -98.0181 24 -97.8256 25 -97.5479 26 -96.9794 27 -96.8354 28 -97.4336 29 -96.8285 30 -96.5674 31 -97.6593 32 -97.2108 33 -78.1479 34 -78.0023 35 -77.8718 36 -78.0888 37 -78.2262 38 -77.7391 39 -77.6617 40 -77.9701 41 -77.6608 42 -78.3955 43 -78.1134 44 -78.5779 45 -78.0297 46 -78.0794 47 -77.6986 48 -78.0441 49 -79.5502 50 -79.6467 51 -78.9514 52 -78.5600 53 -78.7349 54 -79.1789 55 -78.7829 56 -78.3151 57 -78.7292 58 -78.9701 59 -79.5038 60 -77.7352 61 -77.5255 62 -78.6455 63 -77.5066 64 -78.4270 65 -78.0647 66 -78.6801 67 -78.1056 68 -77.4445 69 -77.5144 70 -77.9457 71 -77.4205 72 -78.5622 73 -78.0334 74 -77.5552 75 -77.3809 76 -77.8559 77 -78.9531 78 -78.6806 79 -79.1213 80 -79.1447 81 -79.5085 82 -77.8919 83 -78.5025 84 -78.5057 85 -78.6292 86 -78.8142 87 -42.5024 88 -43.2261 89 -42.7282 90 -43.4101 91 -42.3810 92 -42.3868 93 -42.2861 94 -41.4712 95 -41.9001 96 -41.8889 97 -42.0822 98 -43.0918 99 -42.0488 100 -41.9351 101 -41.8676 102 -41.7096 103 -42.3462 104 -42.5700 105 -41.8436 106 -42.4322 107 -42.7124 108 -43.0328 109 -41.4687 110 -42.0231 111 -41.9068 112 -42.3306 113 -42.1667 114 -42.3680 115 -41.9369 116 -41.9019 117 -42.3482 118 -42.4230 119 -42.6028 120 -43.2955 121 -41.2751 122 -42.5917 123 -41.5507 124 -40.7874 125 -41.9309 126 -42.2100 127 -41.7359 128 -41.6032 129 -42.4021 130 -42.2835 E-fermi : -3.4936 XC(G=0): -4.1723 alpha+bet : -3.3226 Fermi energy: -3.4936228297 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8774 2.00000 2 -31.8099 2.00000 3 -31.5755 2.00000 4 -31.5398 2.00000 5 -31.3894 2.00000 6 -31.3809 2.00000 7 -31.2417 2.00000 8 -31.2316 2.00000 9 -27.3914 2.00000 10 -26.9977 2.00000 11 -26.7838 2.00000 12 -26.6901 2.00000 13 -26.6758 2.00000 14 -26.6587 2.00000 15 -26.3288 2.00000 16 -26.2444 2.00000 17 -24.4027 2.00000 18 -24.1253 2.00000 19 -24.1043 2.00000 20 -24.0371 2.00000 21 -23.8888 2.00000 22 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-5.7302 2.00000 221 -5.7015 2.00000 222 -5.6900 2.00000 223 -5.6781 2.00000 224 -5.6673 2.00000 225 -5.6505 2.00000 226 -5.6281 2.00000 227 -5.6076 2.00000 228 -5.5783 2.00000 229 -5.5526 2.00000 230 -5.5073 2.00000 231 -5.4746 2.00000 232 -5.4590 2.00000 233 -5.4055 2.00000 234 -5.3140 2.00000 235 -5.2800 2.00000 236 -5.2413 2.00000 237 -5.1984 2.00000 238 -5.1669 2.00000 239 -5.1556 2.00000 240 -5.1257 2.00000 241 -5.1110 2.00000 242 -5.0553 2.00000 243 -4.9488 2.00000 244 -4.9438 2.00000 245 -4.9028 2.00000 246 -4.8805 2.00000 247 -4.8434 2.00000 248 -4.7633 2.00000 249 -4.7615 2.00000 250 -4.7440 2.00000 251 -4.7097 2.00000 252 -4.6665 2.00000 253 -4.6442 2.00000 254 -4.6082 2.00000 255 -4.5894 2.00000 256 -4.5732 2.00000 257 -4.5546 2.00000 258 -4.5450 2.00000 259 -4.5372 2.00000 260 -4.4887 2.00000 261 -4.4789 2.00000 262 -4.4592 2.00000 263 -4.4403 2.00000 264 -4.4001 2.00000 265 -4.3940 2.00000 266 -4.3633 2.00000 267 -4.3504 2.00000 268 -4.3444 2.00000 269 -4.3074 2.00000 270 -4.2867 2.00000 271 -4.2215 2.00000 272 -4.1744 2.00000 273 -4.1395 2.00000 274 -4.1061 2.00000 275 -4.0872 2.00000 276 -4.0729 2.00000 277 -4.0680 2.00000 278 -3.9114 2.00000 279 -3.8971 2.00000 280 -3.7924 2.00000 281 0.7201 0.00000 282 1.0737 0.00000 283 1.5673 0.00000 284 1.6374 0.00000 285 1.7566 0.00000 286 1.8788 0.00000 287 2.0435 0.00000 288 2.4237 0.00000 289 2.4619 0.00000 290 2.6415 0.00000 291 2.7473 0.00000 292 2.8330 0.00000 293 2.8664 0.00000 294 2.9025 0.00000 295 2.9512 0.00000 296 3.0090 0.00000 297 3.0531 0.00000 298 3.1175 0.00000 299 3.1714 0.00000 300 3.2117 0.00000 301 3.2240 0.00000 302 3.2450 0.00000 303 3.2799 0.00000 304 3.3203 0.00000 305 3.3631 0.00000 306 3.3897 0.00000 307 3.3984 0.00000 308 3.4792 0.00000 309 3.5117 0.00000 310 3.5581 0.00000 311 3.6002 0.00000 312 3.6265 0.00000 313 3.6317 0.00000 314 3.6524 0.00000 315 3.6956 0.00000 316 3.7081 0.00000 317 3.7616 0.00000 318 3.7981 0.00000 319 3.8260 0.00000 320 3.8669 0.00000 321 3.9025 0.00000 322 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0.011927 0.017801 0.004811 8.58581 13.48261 6.39446 0.011623 0.001827 0.006882 8.63347 2.68656 6.67568 -0.006418 0.009450 -0.021542 4.34616 10.57554 6.69802 -0.007391 0.012448 0.006489 4.15858 5.27500 6.69709 -0.001107 -0.007043 0.006993 0.55860 7.23319 8.80945 -0.013468 0.024619 -0.026526 2.88635 7.32916 -0.07823 -0.039741 -0.008190 0.000745 7.33651 11.03889 5.27155 0.009364 0.013230 0.007654 7.39852 5.16415 5.90927 -0.002890 0.001481 0.002916 2.26908 15.23172 9.27429 -0.008429 -0.007328 -0.054444 2.80901 1.72905 9.77027 0.003199 0.000432 0.002721 6.87576 11.30679 10.06394 0.003514 -0.002289 -0.002789 7.20494 5.66725 8.44228 0.008326 -0.015966 0.004054 0.51261 11.11714 6.15988 -0.012450 -0.005392 0.002824 0.73474 5.14204 6.09430 0.005695 -0.006318 -0.001570 3.24258 7.41184 2.77477 -0.019375 -0.008426 -0.003677 4.54381 4.46259 1.10463 -0.004404 0.014405 -0.009253 3.47553 11.90161 1.91737 -0.007942 0.008285 -0.005237 8.58359 4.69154 1.45642 -0.013922 -0.002489 0.003524 8.59715 9.87054 1.43015 0.004483 0.007239 0.016712 1.35303 5.32794 1.85393 0.011442 -0.004189 -0.008258 0.56306 11.73422 1.28796 -0.004412 -0.004209 0.017196 9.30751 7.01919 1.69413 0.009211 -0.001179 0.003805 1.37589 9.51045 1.88678 0.011538 -0.007179 -0.018028 4.16773 2.02237 0.78727 -0.015702 -0.022523 -0.006276 3.62827 14.25683 1.75406 -0.016863 -0.002362 0.003193 6.28604 2.96558 1.68988 0.013602 0.016215 0.002114 5.73822 12.93210 1.77755 -0.021076 0.007148 0.002832 9.26466 5.53631 3.63096 0.009323 -0.006644 0.003250 0.03962 10.74820 3.45386 -0.004251 0.032487 -0.008287 4.24277 2.94399 3.04184 -0.033027 -0.003879 0.020601 4.38548 13.17075 3.79609 0.010678 -0.015002 -0.009050 8.32243 1.44511 0.21875 0.002839 -0.011172 -0.008174 4.81872 -1.51708 9.97106 -0.022620 -0.024100 0.019049 0.78355 2.90916 4.26354 -0.027346 0.034342 0.001883 1.05509 13.40564 4.01265 0.010254 -0.012464 -0.009569 6.86746 6.68575 0.35125 -0.022439 0.005426 -0.011518 5.12472 8.77362 0.55711 0.003170 0.005874 0.033938 1.44300 0.84138 -0.13586 0.006481 -0.001741 0.006293 1.01740 14.40171 0.27050 -0.004740 -0.005695 -0.006112 7.47583 2.84708 4.12710 -0.005546 -0.011127 -0.006681 7.71556 13.38138 3.60893 0.011713 0.006154 0.012946 5.08681 0.19092 7.96024 -0.022073 0.003441 0.001689 -0.28204 7.51566 8.34842 0.031669 -0.007114 0.011914 0.54633 6.26126 8.91002 0.002153 -0.000272 0.001032 3.70427 7.89078 0.05099 0.054773 0.009428 0.018372 3.18865 6.40404 -0.16499 0.007564 -0.027595 0.000337 6.65969 10.65745 4.65355 -0.008930 -0.005963 0.000869 6.71784 5.51671 5.29493 0.001274 -0.002329 -0.003412 7.52676 10.33786 5.95233 0.000317 -0.002943 0.013560 7.27036 5.44961 6.87746 -0.000639 0.000585 0.002993 2.45790 14.99042 8.32088 -0.003457 0.017105 0.048757 2.60402 0.74611 9.60412 -0.002754 -0.001179 0.010917 1.31514 14.98657 9.35188 0.007545 -0.004560 0.002568 3.77605 1.82802 9.81385 -0.002791 -0.014585 -0.006746 7.73806 11.38710 9.57162 -0.010856 0.003189 0.000933 7.93467 5.08022 8.75138 -0.007052 0.008542 0.000352 6.40597 10.50379 9.68871 0.001423 0.006178 -0.003588 6.37212 5.28828 8.82255 0.007693 0.007378 -0.003410 0.24686 10.16807 6.18550 -0.003529 0.003998 0.005947 0.85215 6.10118 5.90421 0.001055 0.005866 0.003074 0.26426 11.43984 7.07279 0.005356 0.005479 -0.006370 1.22347 4.97840 6.93836 -0.004421 0.001171 -0.008436 3.69042 8.19922 3.18675 0.005660 -0.005258 0.006915 4.00566 6.79978 2.63682 -0.001866 -0.006835 0.001533 7.66048 1.88691 0.79435 -0.002189 -0.000644 -0.003281 7.82081 1.17464 -0.56705 0.002601 0.015614 -0.017051 5.04453 -0.81497 9.27597 0.004177 0.015585 -0.011163 3.82581 -1.50117 9.97539 0.016052 0.003343 -0.002570 1.41300 2.58805 4.96431 0.012871 -0.016090 0.015900 1.73285 13.64519 4.70852 -0.001735 -0.001954 -0.022090 0.59412 2.09970 3.71729 -0.002750 -0.028233 -0.007308 0.74945 14.33392 3.71486 -0.000077 0.004249 -0.008375 6.25720 7.47407 0.39550 0.003919 -0.004144 0.001031 5.16483 9.07294 1.51348 -0.003863 -0.015866 -0.015519 7.76212 7.01975 0.60554 0.011733 0.013182 0.006826 5.36484 9.56988 0.04845 0.000120 -0.002098 -0.003308 0.60884 1.27661 0.16356 0.005279 -0.005317 -0.000795 0.05405 14.33523 0.16734 0.008352 -0.009130 0.002699 2.20670 1.30446 0.26605 -0.007490 -0.005471 -0.006171 1.25740 15.40453 0.15922 -0.000447 -0.005665 0.004901 7.37792 1.89742 4.39836 0.001409 0.006141 -0.004737 7.52918 14.30771 3.88405 0.000447 -0.009625 -0.001033 7.03423 2.90519 3.23505 -0.004093 0.002667 -0.000185 7.03995 13.15734 2.90327 -0.008404 0.004459 -0.010045 5.89553 0.02560 7.42505 0.012702 -0.004336 -0.012941 4.35689 -0.10561 7.36244 0.000326 0.001749 0.004306 ----------------------------------------------------------------------------------- total drift: 0.063510 0.077109 -0.038361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.6998784226 eV energy without entropy= -680.6998784226 energy(sigma->0) = -680.69987842 d Force = 0.1551436E-04[ 0.434E-05, 0.267E-04] d Energy =-0.1411961E-05 0.169E-04 d Force =-0.1579681E+00[-0.158E+00,-0.158E+00] d Ewald =-0.1579688E+00 0.760E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3876384E-03 (-0.4330777E-01) number of electron 560.0000116 magnetization augmentation part 34.7829774 magnetization free energy = -0.671148623971E+03 energy without entropy= -0.671148623971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9351405E-03 (-0.1070046E-02) number of electron 560.0000116 magnetization augmentation part 34.7837771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 free energy = -0.671149559112E+03 energy without entropy= -0.671149559112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6080662E-04 (-0.2754168E-04) number of electron 560.0000116 magnetization augmentation part 34.7837771 magnetization free energy = -0.671149498305E+03 energy without entropy= -0.671149498305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0779 2 -39.1545 3 -38.4904 4 -38.8507 5 -38.4946 6 -38.6771 7 -38.8053 8 -38.6484 9 -42.9321 10 -42.7195 11 -43.1540 12 -43.4364 13 -43.6798 14 -43.5741 15 -43.4228 16 -43.3755 17 -98.3491 18 -98.3403 19 -98.3112 20 -98.6278 21 -98.9664 22 -98.3435 23 -98.0177 24 -97.8261 25 -97.5492 26 -96.9807 27 -96.8328 28 -97.4347 29 -96.8286 30 -96.5693 31 -97.6599 32 -97.2119 33 -78.1519 34 -77.9995 35 -77.8655 36 -78.0831 37 -78.2311 38 -77.7488 39 -77.6642 40 -77.9679 41 -77.6572 42 -78.3964 43 -78.1123 44 -78.5759 45 -78.0320 46 -78.0783 47 -77.7014 48 -78.0438 49 -79.5537 50 -79.6408 51 -78.9531 52 -78.5600 53 -78.7392 54 -79.1799 55 -78.7823 56 -78.3172 57 -78.7294 58 -78.9715 59 -79.5041 60 -77.7384 61 -77.5219 62 -78.6480 63 -77.5161 64 -78.4196 65 -78.0624 66 -78.6798 67 -78.1014 68 -77.4429 69 -77.5120 70 -77.9466 71 -77.4219 72 -78.5653 73 -78.0359 74 -77.5523 75 -77.3855 76 -77.8560 77 -78.9534 78 -78.6793 79 -79.1240 80 -79.1439 81 -79.5130 82 -77.8891 83 -78.5024 84 -78.5056 85 -78.6294 86 -78.8149 87 -42.5141 88 -43.2229 89 -42.7124 90 -43.3981 91 -42.3822 92 -42.3839 93 -42.2857 94 -41.4719 95 -41.9130 96 -41.8846 97 -42.0924 98 -43.0893 99 -42.0454 100 -41.9400 101 -41.8700 102 -41.7142 103 -42.3492 104 -42.5737 105 -41.8472 106 -42.4358 107 -42.7083 108 -43.0299 109 -41.4629 110 -42.0196 111 -41.9049 112 -42.3310 113 -42.1574 114 -42.3760 115 -41.9334 116 -41.8972 117 -42.3462 118 -42.4380 119 -42.5990 120 -43.2961 121 -41.2730 122 -42.5935 123 -41.5554 124 -40.7877 125 -41.9357 126 -42.2167 127 -41.7354 128 -41.5965 129 -42.3977 130 -42.2879 E-fermi : -3.4949 XC(G=0): -4.1732 alpha+bet : -3.3226 Fermi energy: -3.4948600912 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8783 2.00000 2 -31.8111 2.00000 3 -31.5766 2.00000 4 -31.5393 2.00000 5 -31.3895 2.00000 6 -31.3827 2.00000 7 -31.2417 2.00000 8 -31.2319 2.00000 9 -27.3869 2.00000 10 -27.0019 2.00000 11 -26.7814 2.00000 12 -26.6873 2.00000 13 -26.6709 2.00000 14 -26.6600 2.00000 15 -26.3218 2.00000 16 -26.2482 2.00000 17 -24.3966 2.00000 18 -24.1238 2.00000 19 -24.1094 2.00000 20 -24.0357 2.00000 21 -23.8896 2.00000 22 -23.7133 2.00000 23 -23.7066 2.00000 24 -23.6660 2.00000 25 -23.6582 2.00000 26 -23.6122 2.00000 27 -23.4156 2.00000 28 -23.4136 2.00000 29 -23.3840 2.00000 30 -23.3740 2.00000 31 -23.3465 2.00000 32 -23.3198 2.00000 33 -23.1867 2.00000 34 -23.1714 2.00000 35 -23.1417 2.00000 36 -23.1384 2.00000 37 -23.1146 2.00000 38 -22.9235 2.00000 39 -22.9056 2.00000 40 -22.8767 2.00000 41 -22.8021 2.00000 42 -22.7741 2.00000 43 -22.6582 2.00000 44 -22.6179 2.00000 45 -22.6121 2.00000 46 -22.5736 2.00000 47 -22.5380 2.00000 48 -22.5163 2.00000 49 -22.4664 2.00000 50 -22.4600 2.00000 51 -22.4514 2.00000 52 -22.4345 2.00000 53 -22.4249 2.00000 54 -22.4218 2.00000 55 -22.3142 2.00000 56 -22.3121 2.00000 57 -22.3022 2.00000 58 -22.2703 2.00000 59 -22.1920 2.00000 60 -22.0339 2.00000 61 -21.8764 2.00000 62 -21.7618 2.00000 63 -17.3628 2.00000 64 -17.1835 2.00000 65 -17.1226 2.00000 66 -16.8891 2.00000 67 -16.6542 2.00000 68 -16.4497 2.00000 69 -16.4188 2.00000 70 -16.2291 2.00000 71 -15.4442 2.00000 72 -15.3738 2.00000 73 -15.3500 2.00000 74 -15.3296 2.00000 75 -15.3123 2.00000 76 -15.2484 2.00000 77 -15.1241 2.00000 78 -15.0967 2.00000 79 -15.0947 2.00000 80 -15.0785 2.00000 81 -15.0546 2.00000 82 -15.0281 2.00000 83 -14.9625 2.00000 84 -14.9290 2.00000 85 -14.9021 2.00000 86 -14.8810 2.00000 87 -14.8596 2.00000 88 -14.8537 2.00000 89 -14.8384 2.00000 90 -14.7856 2.00000 91 -14.7648 2.00000 92 -14.7561 2.00000 93 -14.7169 2.00000 94 -14.6946 2.00000 95 -13.0546 2.00000 96 -12.9384 2.00000 97 -12.6528 2.00000 98 -12.6409 2.00000 99 -12.5215 2.00000 100 -12.3765 2.00000 101 -12.1824 2.00000 102 -12.1272 2.00000 103 -11.9961 2.00000 104 -11.8135 2.00000 105 -11.7930 2.00000 106 -11.7555 2.00000 107 -11.7203 2.00000 108 -11.6550 2.00000 109 -11.5777 2.00000 110 -11.5690 2.00000 111 -11.4426 2.00000 112 -11.3831 2.00000 113 -11.2758 2.00000 114 -11.2534 2.00000 115 -11.1716 2.00000 116 -11.0744 2.00000 117 -11.0322 2.00000 118 -11.0176 2.00000 119 -10.9843 2.00000 120 -10.9446 2.00000 121 -10.9242 2.00000 122 -10.8064 2.00000 123 -10.7754 2.00000 124 -10.6165 2.00000 125 -10.5349 2.00000 126 -10.4743 2.00000 127 -10.3549 2.00000 128 -10.3390 2.00000 129 -10.2914 2.00000 130 -10.2425 2.00000 131 -10.1500 2.00000 132 -10.0668 2.00000 133 -10.0543 2.00000 134 -9.9883 2.00000 135 -9.9538 2.00000 136 -9.8462 2.00000 137 -9.7873 2.00000 138 -9.6928 2.00000 139 -9.6507 2.00000 140 -9.5723 2.00000 141 -9.4662 2.00000 142 -9.4555 2.00000 143 -9.3779 2.00000 144 -9.3597 2.00000 145 -9.3263 2.00000 146 -9.2980 2.00000 147 -9.2829 2.00000 148 -9.2590 2.00000 149 -9.1595 2.00000 150 -9.1056 2.00000 151 -9.0820 2.00000 152 -9.0622 2.00000 153 -9.0235 2.00000 154 -8.9262 2.00000 155 -8.8621 2.00000 156 -8.8502 2.00000 157 -8.7430 2.00000 158 -8.5624 2.00000 159 -8.5475 2.00000 160 -8.4716 2.00000 161 -8.2878 2.00000 162 -8.1984 2.00000 163 -8.1755 2.00000 164 -8.1013 2.00000 165 -8.0878 2.00000 166 -7.8341 2.00000 167 -7.7591 2.00000 168 -7.6770 2.00000 169 -7.5246 2.00000 170 -7.5026 2.00000 171 -7.4101 2.00000 172 -7.2437 2.00000 173 -7.1735 2.00000 174 -7.1539 2.00000 175 -7.0985 2.00000 176 -7.0634 2.00000 177 -7.0314 2.00000 178 -6.9994 2.00000 179 -6.9884 2.00000 180 -6.9249 2.00000 181 -6.8906 2.00000 182 -6.8871 2.00000 183 -6.8541 2.00000 184 -6.8246 2.00000 185 -6.7662 2.00000 186 -6.7352 2.00000 187 -6.7133 2.00000 188 -6.7027 2.00000 189 -6.6542 2.00000 190 -6.6312 2.00000 191 -6.6110 2.00000 192 -6.5694 2.00000 193 -6.5301 2.00000 194 -6.5110 2.00000 195 -6.4907 2.00000 196 -6.4759 2.00000 197 -6.4459 2.00000 198 -6.3828 2.00000 199 -6.3711 2.00000 200 -6.3651 2.00000 201 -6.3381 2.00000 202 -6.3039 2.00000 203 -6.2800 2.00000 204 -6.2467 2.00000 205 -6.2241 2.00000 206 -6.2180 2.00000 207 -6.1865 2.00000 208 -6.1612 2.00000 209 -6.1531 2.00000 210 -6.0983 2.00000 211 -6.0705 2.00000 212 -6.0173 2.00000 213 -6.0059 2.00000 214 -5.9958 2.00000 215 -5.9676 2.00000 216 -5.9552 2.00000 217 -5.9140 2.00000 218 -5.8955 2.00000 219 -5.7778 2.00000 220 -5.7304 2.00000 221 -5.7015 2.00000 222 -5.6903 2.00000 223 -5.6777 2.00000 224 -5.6681 2.00000 225 -5.6505 2.00000 226 -5.6297 2.00000 227 -5.6079 2.00000 228 -5.5785 2.00000 229 -5.5522 2.00000 230 -5.5079 2.00000 231 -5.4752 2.00000 232 -5.4599 2.00000 233 -5.4066 2.00000 234 -5.3142 2.00000 235 -5.2804 2.00000 236 -5.2405 2.00000 237 -5.1993 2.00000 238 -5.1679 2.00000 239 -5.1563 2.00000 240 -5.1261 2.00000 241 -5.1120 2.00000 242 -5.0559 2.00000 243 -4.9497 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0.522E+02 -.190E+01 0.136E+02 -.178E-12 0.394E-12 0.110E-11 -.521E+02 0.208E+01 -.138E+02 -.376E-01 -.153E+00 0.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22606 8.27811 3.85228 -0.000727 -0.001388 0.003561 5.33430 7.88781 6.44205 -0.000311 -0.000671 0.005919 5.63249 13.11811 5.98253 -0.006935 0.006451 0.000813 5.74143 2.86459 6.61883 -0.009269 -0.001390 -0.003503 0.08461 0.04689 6.20467 -0.002753 0.001470 -0.003205 3.78103 0.21480 3.59659 -0.000493 0.000092 -0.000040 2.87337 4.85785 4.23483 0.002939 -0.001939 -0.002403 2.74550 10.93908 4.49933 -0.005557 -0.008861 -0.009737 8.97899 12.22018 4.74644 -0.006768 0.008628 0.007605 8.87126 4.02647 5.10355 -0.002683 0.003596 -0.011580 1.89616 13.16032 1.51833 0.004625 0.009955 0.007949 1.73813 2.88083 8.54904 0.008881 0.009785 -0.004247 1.66784 7.60374 1.51892 0.019042 -0.008830 0.006470 2.20723 8.10400 8.08456 -0.001073 -0.008624 0.006779 6.54774 4.97037 1.38411 0.017262 0.005793 -0.004465 5.74303 12.85443 9.47989 -0.000450 0.000870 0.004764 8.50021 13.43407 7.89646 -0.016567 -0.009705 -0.000258 8.74156 2.63260 8.17804 0.024489 0.005199 0.025281 4.17219 10.48718 8.16437 0.031678 0.040674 0.021599 3.74993 5.35108 8.11814 -0.006091 0.010644 0.005856 -0.07396 5.57934 2.16842 0.012427 0.005611 -0.014889 0.20141 10.46518 1.98007 0.017460 -0.024179 -0.028308 4.72764 3.05016 1.64878 0.002784 -0.007002 -0.020226 4.38134 13.05670 2.31898 0.025357 -0.000666 -0.006065 2.02696 7.96842 5.71563 0.002784 0.004255 0.004600 8.27713 8.66306 6.92920 0.008124 0.003898 0.006628 2.84689 14.52690 6.32404 -0.003376 0.005793 -0.000454 2.69442 2.12005 6.42696 0.004155 -0.001147 -0.002096 6.62434 0.04470 5.14337 0.000403 0.001097 0.003949 0.59782 0.10056 3.12119 -0.008977 -0.006784 0.001897 5.89969 6.05460 3.47706 0.000141 -0.007748 -0.000825 5.31690 9.48763 3.56394 0.003381 -0.003591 0.004778 4.22281 11.87414 8.75132 -0.010214 -0.039044 -0.015921 4.68271 4.63656 8.99548 0.012400 -0.008333 -0.008082 8.91460 12.08776 8.37949 0.015745 0.008736 0.001213 9.42133 3.90799 8.65807 -0.003681 -0.010806 -0.011711 7.03361 13.64177 8.24744 0.011865 0.003018 -0.002098 7.43556 2.42855 8.77650 0.007572 0.004483 -0.013733 9.28217 14.51989 8.48257 0.005690 0.007651 -0.019273 0.15161 1.56795 8.51269 -0.024113 0.011599 0.001316 5.22617 9.63642 8.76348 -0.002535 0.010073 0.002973 3.62824 6.80056 8.50452 -0.006556 0.008197 0.003616 2.81822 9.90785 8.48413 -0.024088 -0.011430 0.001201 2.35655 4.75937 8.29674 0.003549 0.006280 0.010929 8.58566 13.48246 6.39415 0.007149 0.006251 0.028175 8.63357 2.68724 6.67553 -0.005072 -0.000692 -0.006175 4.34578 10.57612 6.69825 -0.009078 0.017132 -0.018440 4.15911 5.27532 6.69739 0.000158 -0.008572 -0.005972 0.55858 7.23393 8.80908 0.003691 -0.001493 -0.008904 2.88633 7.32810 -0.07680 0.006474 -0.017760 -0.007949 7.33610 11.03941 5.27254 0.008337 0.009300 0.014536 7.39881 5.16443 5.90923 -0.009081 0.006183 -0.005641 2.26868 15.23203 9.27375 0.022926 0.002275 -0.022029 2.80940 1.72939 9.76967 0.022205 -0.020062 0.007003 6.87566 11.30688 10.06397 0.014207 0.007401 -0.002912 7.20531 5.66716 8.44218 0.015126 -0.004772 -0.004353 0.51220 11.11746 6.16022 -0.008117 -0.000024 -0.009714 0.73542 5.14222 6.09354 -0.001621 -0.018494 -0.004232 3.24251 7.41085 2.77601 0.004945 -0.002115 -0.001982 4.54340 4.46314 1.10331 -0.001910 0.002301 -0.000776 3.47553 11.90214 1.91695 0.001766 0.000972 0.002522 8.58291 4.69147 1.45618 -0.007007 0.003449 0.008406 8.59634 9.86884 1.42992 0.026596 0.023696 0.020603 1.35299 5.32799 1.85357 -0.018035 0.000416 -0.003500 0.56326 11.73455 1.28912 -0.026468 -0.042051 0.011556 9.30761 7.01971 1.69468 -0.000279 -0.017791 0.004332 1.37590 9.50950 1.88788 -0.012647 0.015602 -0.014095 4.16779 2.02204 0.78607 0.001070 0.005352 0.009604 3.62752 14.25660 1.75574 -0.019657 0.017525 0.003303 6.28587 2.96646 1.68954 0.005152 0.015152 0.001574 5.73811 12.93375 1.77704 -0.020237 0.003424 0.009158 9.26491 5.53581 3.63104 0.000621 -0.005013 0.005011 0.03869 10.74846 3.45353 -0.012019 0.023573 0.002584 4.24132 2.94362 3.04114 -0.025258 0.002693 0.003018 4.38616 13.17002 3.79609 0.014865 -0.019691 0.014114 8.32255 1.44433 0.21799 -0.013704 -0.012352 -0.015689 4.81839 -1.51705 9.97150 -0.019658 -0.022607 0.004234 0.78243 2.90914 4.26353 0.001502 0.006082 0.015004 1.05546 13.40525 4.01108 -0.004134 0.002297 -0.028511 6.86765 6.68634 0.35112 -0.023018 0.015264 -0.011258 5.12468 8.77366 0.55812 -0.006435 -0.009922 -0.006224 1.44325 0.84079 -0.13573 -0.019983 -0.014244 -0.003838 1.01760 14.40058 0.27077 0.010128 0.002105 -0.002507 7.47535 2.84705 4.12690 -0.005567 0.005197 -0.011516 7.71574 13.38171 3.60918 -0.001972 -0.018010 -0.009156 5.08646 0.19089 7.96034 -0.001027 0.009434 0.006162 -0.28160 7.51544 8.34827 0.009413 0.003510 0.000330 0.54670 6.26168 8.90963 0.002788 0.011869 0.001577 3.70595 7.88934 0.05201 0.019129 -0.008120 0.014510 3.18849 6.40226 -0.16449 -0.004544 0.002135 0.004708 6.65972 10.65749 4.65438 -0.009167 -0.005347 0.000892 6.71781 5.51640 5.29452 0.007576 -0.005604 0.004132 7.52709 10.33811 5.95306 -0.001017 0.000951 0.010140 7.27011 5.44932 6.87750 0.000398 0.001811 0.003356 2.45855 14.99078 8.32142 -0.002285 0.011003 0.020730 2.60378 0.74595 9.60423 -0.003856 0.014142 0.012004 1.31569 14.98583 9.35159 -0.017812 -0.008649 0.003096 3.77692 1.82671 9.81299 -0.016484 -0.011318 -0.006258 7.73800 11.38749 9.57136 -0.015499 0.004226 0.004244 7.93480 5.08062 8.75201 -0.001099 0.003512 0.002056 6.40587 10.50442 9.68830 -0.003574 -0.003326 -0.006607 6.37244 5.28890 8.82217 -0.003610 0.001820 0.003290 0.24652 10.16857 6.18596 -0.005755 -0.003196 0.007954 0.85227 6.10146 5.90448 0.001281 0.012314 0.000240 0.26460 11.44048 7.07297 0.001873 0.007472 0.001475 1.22306 4.97848 6.93792 -0.000467 -0.001286 -0.000629 3.69126 8.19865 3.18706 -0.001688 -0.012940 0.003899 4.00614 6.79926 2.63704 -0.011491 -0.002617 0.003044 7.66054 1.88639 0.79392 0.007827 -0.007132 -0.013177 7.82141 1.17731 -0.56968 0.009329 0.020193 -0.003309 5.04468 -0.81516 9.27613 0.001411 0.013448 -0.007495 3.82542 -1.50129 9.97507 0.018731 0.004506 -0.001805 1.41268 2.58769 4.96446 -0.003006 -0.004341 -0.000535 1.73334 13.64484 4.70594 0.011134 0.001565 -0.005560 0.59370 2.09907 3.71741 -0.003834 -0.018655 -0.003906 0.74935 14.33416 3.71371 0.002618 -0.008355 -0.004105 6.25635 7.47411 0.39557 0.012408 -0.007388 0.001349 5.16378 9.07221 1.51371 0.000364 -0.002153 0.015645 7.76230 7.02118 0.60535 0.001285 0.009823 0.005617 5.36410 9.56993 0.04907 -0.000525 -0.003048 0.000677 0.60900 1.27617 0.16329 0.006910 -0.004680 -0.000727 0.05451 14.33397 0.16729 -0.001455 -0.008940 0.001569 2.20674 1.30379 0.26539 0.009425 0.007379 0.004279 1.25745 15.40334 0.15993 -0.000514 -0.005340 0.003436 7.37801 1.89776 4.39840 -0.000788 -0.004937 -0.003243 7.52960 14.30753 3.88444 -0.003400 0.010440 0.005400 7.03378 2.90507 3.23476 -0.003528 0.002498 0.002192 7.03978 13.15828 2.90286 0.004241 0.007272 0.003127 5.89513 0.02550 7.42448 0.002200 -0.002073 -0.006142 4.35650 -0.10532 7.36292 -0.009416 -0.001567 -0.003566 ----------------------------------------------------------------------------------- total drift: 0.084495 0.021234 -0.047943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7009019039 eV energy without entropy= -680.7009019039 energy(sigma->0) = -680.70090190 d Force = 0.9563886E-03[ 0.474E-03, 0.144E-02] d Energy = 0.1023481E-02-0.671E-04 d Force =-0.2078755E+01[-0.208E+01,-0.208E+01] d Ewald =-0.2078753E+01-0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001023 1 .order -0.000956 -0.001439 -0.000474 (g-gl).g = 0.349E-02 g.g = 0.314E-02 gl.gl = 0.401E-02 g(Force) = 0.314E-02 g(Stress)= 0.000E+00 ortho = 0.790E-04 gamma = 0.86937 trial = 0.44866 opt step = 0.66864 (harmonic = 0.66864) maximal distance =0.00398613 next E = -680.700951 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3594159E-03 (-0.1011425E-01) number of electron 560.0000117 magnetization augmentation part 34.7824413 magnetization free energy = -0.671149199696E+03 energy without entropy= -0.671149199696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1734467E-03 (-0.2274183E-03) number of electron 560.0000117 magnetization augmentation part 34.7828965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.671149373143E+03 energy without entropy= -0.671149373143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9583622E-05 (-0.7582807E-05) number of electron 560.0000117 magnetization augmentation part 34.7828965 magnetization free energy = -0.671149363559E+03 energy without entropy= -0.671149363559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0791 2 -39.1553 3 -38.4906 4 -38.8520 5 -38.4947 6 -38.6771 7 -38.8040 8 -38.6504 9 -42.9338 10 -42.7189 11 -43.1505 12 -43.4350 13 -43.6755 14 -43.5754 15 -43.4219 16 -43.3763 17 -98.3508 18 -98.3415 19 -98.3114 20 -98.6257 21 -98.9661 22 -98.3468 23 -98.0189 24 -97.8255 25 -97.5498 26 -96.9813 27 -96.8323 28 -97.4353 29 -96.8291 30 -96.5701 31 -97.6606 32 -97.2132 33 -78.1529 34 -77.9974 35 -77.8639 36 -78.0795 37 -78.2332 38 -77.7547 39 -77.6657 40 -77.9677 41 -77.6567 42 -78.3961 43 -78.1121 44 -78.5751 45 -78.0336 46 -78.0786 47 -77.7029 48 -78.0428 49 -79.5555 50 -79.6377 51 -78.9545 52 -78.5600 53 -78.7423 54 -79.1808 55 -78.7819 56 -78.3177 57 -78.7305 58 -78.9717 59 -79.5036 60 -77.7385 61 -77.5208 62 -78.6484 63 -77.5200 64 -78.4157 65 -78.0634 66 -78.6788 67 -78.1000 68 -77.4413 69 -77.5110 70 -77.9481 71 -77.4220 72 -78.5662 73 -78.0388 74 -77.5523 75 -77.3870 76 -77.8555 77 -78.9545 78 -78.6785 79 -79.1251 80 -79.1440 81 -79.5159 82 -77.8875 83 -78.5006 84 -78.5064 85 -78.6299 86 -78.8165 87 -42.5192 88 -43.2233 89 -42.7054 90 -43.3901 91 -42.3845 92 -42.3828 93 -42.2858 94 -41.4721 95 -41.9197 96 -41.8842 97 -42.0982 98 -43.0883 99 -42.0434 100 -41.9417 101 -41.8704 102 -41.7161 103 -42.3510 104 -42.5746 105 -41.8486 106 -42.4375 107 -42.7065 108 -43.0279 109 -41.4622 110 -42.0164 111 -41.9058 112 -42.3318 113 -42.1539 114 -42.3811 115 -41.9312 116 -41.8955 117 -42.3456 118 -42.4451 119 -42.5973 120 -43.2991 121 -41.2717 122 -42.5930 123 -41.5564 124 -40.7874 125 -41.9388 126 -42.2193 127 -41.7354 128 -41.5946 129 -42.3974 130 -42.2906 E-fermi : -3.4956 XC(G=0): -4.1734 alpha+bet : -3.3226 Fermi energy: -3.4956453011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8791 2.00000 2 -31.8123 2.00000 3 -31.5779 2.00000 4 -31.5381 2.00000 5 -31.3896 2.00000 6 -31.3847 2.00000 7 -31.2420 2.00000 8 -31.2321 2.00000 9 -27.3844 2.00000 10 -27.0029 2.00000 11 -26.7809 2.00000 12 -26.6868 2.00000 13 -26.6699 2.00000 14 -26.6608 2.00000 15 -26.3190 2.00000 16 -26.2495 2.00000 17 -24.3935 2.00000 18 -24.1229 2.00000 19 -24.1123 2.00000 20 -24.0350 2.00000 21 -23.8908 2.00000 22 -23.7139 2.00000 23 -23.7076 2.00000 24 -23.6660 2.00000 25 -23.6596 2.00000 26 -23.6136 2.00000 27 -23.4156 2.00000 28 -23.4117 2.00000 29 -23.3851 2.00000 30 -23.3738 2.00000 31 -23.3449 2.00000 32 -23.3222 2.00000 33 -23.1873 2.00000 34 -23.1721 2.00000 35 -23.1420 2.00000 36 -23.1405 2.00000 37 -23.1153 2.00000 38 -22.9235 2.00000 39 -22.9016 2.00000 40 -22.8770 2.00000 41 -22.8036 2.00000 42 -22.7763 2.00000 43 -22.6583 2.00000 44 -22.6186 2.00000 45 -22.6108 2.00000 46 -22.5719 2.00000 47 -22.5400 2.00000 48 -22.5170 2.00000 49 -22.4671 2.00000 50 -22.4593 2.00000 51 -22.4529 2.00000 52 -22.4368 2.00000 53 -22.4229 2.00000 54 -22.4205 2.00000 55 -22.3136 2.00000 56 -22.3083 2.00000 57 -22.3012 2.00000 58 -22.2705 2.00000 59 -22.1889 2.00000 60 -22.0366 2.00000 61 -21.8764 2.00000 62 -21.7606 2.00000 63 -17.3634 2.00000 64 -17.1842 2.00000 65 -17.1233 2.00000 66 -16.8904 2.00000 67 -16.6551 2.00000 68 -16.4490 2.00000 69 -16.4192 2.00000 70 -16.2299 2.00000 71 -15.4450 2.00000 72 -15.3746 2.00000 73 -15.3511 2.00000 74 -15.3306 2.00000 75 -15.3135 2.00000 76 -15.2495 2.00000 77 -15.1232 2.00000 78 -15.0972 2.00000 79 -15.0957 2.00000 80 -15.0797 2.00000 81 -15.0544 2.00000 82 -15.0269 2.00000 83 -14.9643 2.00000 84 -14.9307 2.00000 85 -14.9022 2.00000 86 -14.8811 2.00000 87 -14.8604 2.00000 88 -14.8547 2.00000 89 -14.8390 2.00000 90 -14.7858 2.00000 91 -14.7652 2.00000 92 -14.7564 2.00000 93 -14.7171 2.00000 94 -14.6948 2.00000 95 -13.0547 2.00000 96 -12.9370 2.00000 97 -12.6549 2.00000 98 -12.6427 2.00000 99 -12.5217 2.00000 100 -12.3771 2.00000 101 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22612 8.27764 3.85275 -0.000658 -0.002970 0.005222 5.33451 7.88797 6.44220 0.000189 -0.001612 0.006914 5.63222 13.11812 5.98286 -0.009520 0.006519 0.001618 5.74165 2.86442 6.61925 -0.008796 -0.001371 -0.001282 0.08438 0.04664 6.20453 -0.002868 0.001926 -0.004097 3.78096 0.21497 3.59656 -0.000968 0.000122 0.000221 2.87318 4.85764 4.23484 0.001735 -0.003027 -0.002607 2.74552 10.93848 4.49893 -0.005183 -0.009809 -0.012149 8.97863 12.22004 4.74644 -0.003409 0.009528 0.007772 8.87127 4.02637 5.10356 -0.003730 0.004854 -0.011640 1.89603 13.15984 1.51920 0.004600 0.014909 0.006289 1.73873 2.88086 8.54902 0.004477 0.013053 -0.006903 1.66818 7.60349 1.51975 0.015804 -0.010849 0.002127 2.20729 8.10383 8.08456 0.003175 -0.007416 0.007544 6.54759 4.97066 1.38373 0.016969 0.004785 -0.005489 5.74295 12.85441 9.47998 -0.000852 -0.000360 0.006069 8.49998 13.43453 7.89646 -0.009429 -0.028001 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-0.007813 ----------------------------------------------------------------------------------- total drift: 0.083414 0.033653 -0.047938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7010317636 eV energy without entropy= -680.7010317636 energy(sigma->0) = -680.70103176 d Force = 0.1311133E-03[ 0.301E-04, 0.232E-03] d Energy = 0.1298597E-03 0.125E-05 d Force =-0.1016903E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1016902E+01-0.540E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3416287E-03 (-0.3439222E-01) number of electron 560.0000117 magnetization augmentation part 34.7833445 magnetization free energy = -0.671149714771E+03 energy without entropy= -0.671149714771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7385353E-03 (-0.8528972E-03) number of electron 560.0000117 magnetization augmentation part 34.7831786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.671150453307E+03 energy without entropy= -0.671150453307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4253523E-04 (-0.2172350E-04) number of electron 560.0000117 magnetization augmentation part 34.7831786 magnetization free energy = -0.671150410771E+03 energy without entropy= -0.671150410771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0795 2 -39.1556 3 -38.4904 4 -38.8518 5 -38.4941 6 -38.6765 7 -38.8024 8 -38.6508 9 -42.9334 10 -42.7164 11 -43.1477 12 -43.4364 13 -43.6751 14 -43.5743 15 -43.4204 16 -43.3802 17 -98.3513 18 -98.3410 19 -98.3117 20 -98.6248 21 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-42.5690 105 -41.8471 106 -42.4380 107 -42.7092 108 -43.0313 109 -41.4640 110 -42.0222 111 -41.9006 112 -42.3404 113 -42.1538 114 -42.3777 115 -41.9233 116 -41.8971 117 -42.3534 118 -42.4441 119 -42.5928 120 -43.3005 121 -41.2739 122 -42.5888 123 -41.5475 124 -40.7888 125 -41.9377 126 -42.2134 127 -41.7373 128 -41.5996 129 -42.3964 130 -42.2887 E-fermi : -3.4945 XC(G=0): -4.1691 alpha+bet : -3.3226 Fermi energy: -3.4944967831 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8794 2.00000 2 -31.8127 2.00000 3 -31.5777 2.00000 4 -31.5365 2.00000 5 -31.3890 2.00000 6 -31.3850 2.00000 7 -31.2418 2.00000 8 -31.2315 2.00000 9 -27.3847 2.00000 10 -27.0033 2.00000 11 -26.7819 2.00000 12 -26.6884 2.00000 13 -26.6731 2.00000 14 -26.6619 2.00000 15 -26.3151 2.00000 16 -26.2502 2.00000 17 -24.3921 2.00000 18 -24.1261 2.00000 19 -24.1169 2.00000 20 -24.0341 2.00000 21 -23.8950 2.00000 22 -23.7166 2.00000 23 -23.7060 2.00000 24 -23.6663 2.00000 25 -23.6591 2.00000 26 -23.6125 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102110.28480101103.52976************ 700.29138 -76.30199 618.74049 Hartree111136.97345110335.08358************ 428.85451 -66.70919 315.90888 E(xc) -2505.77971 -2506.45191 -2507.36188 0.82168 0.55554 2.01412 Local ************************206985.32139 -1093.61481 164.58445 -856.99946 n-local -668.39379 -677.35926 -681.43766 5.93823 -1.16739 1.24503 augment 154.08621 156.69078 165.15242 -2.04835 -0.98964 -4.62728 Kinetic 10166.40894 10217.54276 10313.60195 -42.97235 -19.99317 -76.23356 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.11125 -10.88092 -8.21603 0.26750 0.24430 0.53182 ------------------------------------------------------------------------------------- Total -5.27653 -3.98476 -3.20918 -2.46219 0.22290 0.58004 in kB -2.38424 -1.80055 -1.45010 -1.11256 0.10072 0.26210 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and 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0.490E+01 0.173E+01 0.525E+01 -.127E-02 -.820E-03 -.930E-03 -.600E+02 0.945E+01 -.393E+02 0.667E+02 -.107E+02 0.350E+02 -.670E+01 0.127E+01 0.426E+01 -.553E-03 -.311E-03 0.149E-02 0.525E+02 0.167E+02 -.248E+02 -.585E+02 -.190E+02 0.201E+02 0.594E+01 0.226E+01 0.468E+01 0.394E-03 -.587E-03 0.108E-02 ----------------------------------------------------------------------------------------------- 0.525E+02 -.171E+01 0.137E+02 0.185E-12 0.163E-12 0.349E-11 -.525E+02 0.184E+01 -.139E+02 0.119E+00 -.897E-01 0.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22622 8.27680 3.85362 -0.000553 -0.000697 0.001232 5.33487 7.88820 6.44257 -0.000098 -0.001420 0.006808 5.63164 13.11823 5.98342 -0.009072 0.006011 -0.000320 5.74189 2.86413 6.61992 -0.008303 0.001070 -0.002669 0.08396 0.04625 6.20423 -0.003351 0.003924 -0.001898 3.78085 0.21524 3.59651 -0.002190 -0.001600 0.001391 2.87290 4.85726 4.23483 0.001599 -0.002603 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0.006365 0.021545 8.63358 2.68807 6.67534 -0.006364 -0.006050 0.016901 4.34514 10.57717 6.69802 -0.009103 0.019329 -0.018788 4.15978 5.27559 6.69758 -0.001799 -0.005277 -0.010851 0.55884 7.23459 8.80863 0.021670 -0.015211 0.008016 2.88686 7.32634 -0.07512 0.035291 0.014892 -0.008923 7.33569 11.04024 5.27405 -0.007135 -0.003756 0.011672 7.39901 5.16492 5.90903 0.001315 -0.000581 0.005947 2.26866 15.23253 9.27296 0.008956 0.005800 0.028758 2.81040 1.72938 9.76899 0.008384 -0.025044 0.008659 6.87581 11.30718 10.06398 -0.001445 0.004558 0.000411 7.20609 5.66707 8.44192 0.007012 0.010050 -0.009631 0.51158 11.11793 6.16043 -0.006773 0.003483 -0.012835 0.73621 5.14215 6.09244 -0.004728 0.000739 0.002712 3.24267 7.40957 2.77765 0.015793 0.000801 0.002741 4.54282 4.46385 1.10158 -0.002784 -0.010129 -0.001958 3.47564 11.90281 1.91648 0.015623 -0.004332 0.005969 8.58201 4.69152 1.45608 0.012500 0.014472 0.012744 8.59583 9.86718 1.42997 0.027385 0.030780 0.008796 1.35237 5.32816 1.85319 -0.018596 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1.27552 0.16293 -0.003278 -0.000118 0.003039 0.05499 14.33218 0.16724 0.000017 -0.008199 0.001458 2.20707 1.30313 0.26468 0.000316 0.002439 -0.000110 1.25751 15.40171 0.16089 0.000254 0.000318 0.000918 7.37810 1.89805 4.39841 -0.002446 -0.006465 -0.004997 7.53006 14.30761 3.88507 -0.001885 0.002843 0.003875 7.03316 2.90495 3.23444 -0.006918 0.002819 -0.003374 7.03973 13.15963 2.90249 0.006463 0.004665 0.004500 5.89454 0.02536 7.42368 -0.008321 -0.000263 0.000592 4.35578 -0.10500 7.36343 -0.008953 -0.001055 -0.002539 ----------------------------------------------------------------------------------- total drift: 0.105144 0.038918 -0.056686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7019610774 eV energy without entropy= -680.7019610774 energy(sigma->0) = -680.70196108 d Force = 0.8974060E-03[ 0.524E-03, 0.127E-02] d Energy = 0.9293138E-03-0.319E-04 d Force =-0.2411861E+01[-0.241E+01,-0.241E+01] d Ewald =-0.2411863E+01 0.158E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000929 1 .order -0.000897 -0.001271 -0.000524 (g-gl).g = 0.357E-02 g.g = 0.383E-02 gl.gl = 0.314E-02 g(Force) = 0.383E-02 g(Stress)= 0.000E+00 ortho = 0.137E-03 gamma = 1.13633 trial = 0.31901 opt step = 0.54235 (harmonic = 0.54235) maximal distance =0.00426435 next E = -680.702112 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.9595858E-04 (-0.1663125E-01) number of electron 560.0000116 magnetization augmentation part 34.7837601 magnetization free energy = -0.671150357348E+03 energy without entropy= -0.671150357348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3246141E-03 (-0.3943134E-03) number of electron 560.0000116 magnetization augmentation part 34.7836135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0484 1.0484 free energy = -0.671150681962E+03 energy without entropy= -0.671150681962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1946466E-04 (-0.1117008E-04) number of electron 560.0000116 magnetization augmentation part 34.7836135 magnetization free energy = -0.671150662497E+03 energy without entropy= -0.671150662497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0790 2 -39.1556 3 -38.4896 4 -38.8505 5 -38.4928 6 -38.6756 7 -38.8005 8 -38.6501 9 -42.9318 10 -42.7128 11 -43.1450 12 -43.4386 13 -43.6761 14 -43.5723 15 -43.4184 16 -43.3851 17 -98.3510 18 -98.3396 19 -98.3121 20 -98.6243 21 -98.9652 22 -98.3451 23 -98.0182 24 -97.8251 25 -97.5492 26 -96.9828 27 -96.8296 28 -97.4354 29 -96.8300 30 -96.5705 31 -97.6579 32 -97.2163 33 -78.1718 34 -77.9949 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-.248E+02 -.584E+02 -.189E+02 0.201E+02 0.594E+01 0.226E+01 0.467E+01 0.334E-03 -.503E-03 0.108E-02 ----------------------------------------------------------------------------------------------- 0.527E+02 -.164E+01 0.137E+02 0.739E-12 -.988E-12 0.142E-11 -.527E+02 0.172E+01 -.139E+02 0.885E-01 -.589E-01 0.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22629 8.27622 3.85422 0.000431 -0.000841 0.003815 5.33512 7.88836 6.44283 -0.000894 0.000200 0.006791 5.63123 13.11831 5.98382 -0.011939 0.005923 0.000451 5.74205 2.86392 6.62039 -0.006734 0.001177 0.000255 0.08367 0.04598 6.20403 -0.005667 0.005031 -0.001188 3.78077 0.21543 3.59648 -0.003552 -0.000192 0.001758 2.87270 4.85699 4.23481 0.000273 -0.003344 -0.000328 2.74543 10.93656 4.49750 -0.006565 -0.008642 -0.010671 8.97753 12.21988 4.74665 0.002351 0.006215 0.000029 8.87118 4.02621 5.10330 -0.008367 0.007356 -0.009997 1.89577 13.15887 1.52180 -0.005322 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-0.000264 7.37813 1.89813 4.39840 -0.003166 -0.002993 -0.006779 7.53025 14.30773 3.88539 -0.000015 -0.009809 0.000273 7.03288 2.90491 3.23432 -0.009717 0.003513 -0.007827 7.03975 13.16026 2.90236 0.003481 0.001768 0.001247 5.89428 0.02529 7.42332 -0.011841 0.000723 0.003018 4.35540 -0.10487 7.36361 -0.005232 0.000712 0.001389 ----------------------------------------------------------------------------------- total drift: 0.154675 0.023066 -0.065232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7021292298 eV energy without entropy= -680.7021292298 energy(sigma->0) = -680.70212923 d Force = 0.1934562E-03[ 0.204E-04, 0.367E-03] d Energy = 0.1681524E-03 0.253E-04 d Force =-0.1685003E+01[-0.168E+01,-0.169E+01] d Ewald =-0.1685003E+01-0.156E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3867407E-03 (-0.3708500E-01) number of electron 560.0000115 magnetization augmentation part 34.7847225 magnetization free energy = -0.671151068703E+03 energy without entropy= -0.671151068703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7621241E-03 (-0.8888094E-03) number of electron 560.0000115 magnetization augmentation part 34.7843708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 0.9221 free energy = -0.671151830827E+03 energy without entropy= -0.671151830827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3963867E-04 (-0.2423145E-04) number of electron 560.0000115 magnetization augmentation part 34.7843708 magnetization free energy = -0.671151791188E+03 energy without entropy= -0.671151791188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-0.001136 0.000278 0.006102 5.63049 13.11850 5.98437 -0.008374 0.005738 0.001558 5.74217 2.86365 6.62104 -0.004896 0.000414 -0.000999 0.08318 0.04568 6.20373 -0.005254 0.006896 0.001316 3.78060 0.21569 3.59646 -0.003998 0.000591 0.001860 2.87243 4.85657 4.23479 0.002810 -0.000883 -0.000062 2.74528 10.93534 4.49654 -0.003564 -0.002348 -0.005913 8.97694 12.21988 4.74678 0.002218 0.006445 -0.000857 8.87100 4.02623 5.10301 -0.007782 0.006460 -0.010511 1.89555 13.15859 1.52333 -0.015893 0.013913 0.001571 1.74154 2.88166 8.54852 -0.004594 0.000456 -0.007187 1.67047 7.60180 1.52339 0.004552 -0.008539 -0.013437 2.20789 8.10284 8.08501 0.014169 0.007133 0.006487 6.54782 4.97220 1.38178 0.010174 0.001699 -0.002732 5.74252 12.85437 9.48073 -0.004031 0.001708 0.001167 8.49917 13.43540 7.89695 0.022254 0.013782 0.009888 8.74370 2.63469 8.17857 -0.027100 -0.004513 -0.023194 4.17204 10.48944 8.16406 -0.034798 -0.038217 -0.035978 3.75139 5.35168 8.11843 0.018110 0.005223 -0.002895 -0.07477 5.57948 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0.005997 0.009662 0.74923 14.33402 3.71051 -0.006326 -0.000546 -0.009113 6.25478 7.47410 0.39587 -0.002842 0.026025 0.001467 5.16115 9.07049 1.51593 0.005882 -0.004556 -0.006692 7.76210 7.02524 0.60501 -0.019208 0.002235 0.001888 5.36208 9.56986 0.05088 -0.002625 -0.004338 0.003900 0.60961 1.27484 0.16263 -0.002085 -0.004050 0.000634 0.05550 14.33013 0.16723 0.011137 -0.007083 0.001703 2.20739 1.30248 0.26393 -0.013554 -0.008022 -0.008708 1.25757 15.40003 0.16190 0.001481 0.003336 -0.001205 7.37813 1.89820 4.39830 -0.003398 0.002345 -0.009747 7.53050 14.30775 3.88582 0.000770 -0.017090 -0.002612 7.03234 2.90490 3.23404 -0.010681 0.003831 -0.011272 7.03983 13.16114 2.90221 -0.006209 -0.003248 -0.008666 5.89374 0.02520 7.42287 -0.003640 -0.001290 -0.002553 4.35481 -0.10469 7.36389 0.002286 0.003620 0.006137 ----------------------------------------------------------------------------------- total drift: 0.149079 0.033942 -0.011980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7031186490 eV energy without entropy= -680.7031186490 energy(sigma->0) = -680.70311865 d Force = 0.9556837E-03[ 0.669E-03, 0.124E-02] d Energy = 0.9894192E-03-0.337E-04 d Force =-0.2489088E+01[-0.249E+01,-0.249E+01] d Ewald =-0.2489089E+01 0.169E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000989 1 .order -0.000956 -0.001243 -0.000669 (g-gl).g = 0.391E-02 g.g = 0.403E-02 gl.gl = 0.383E-02 g(Force) = 0.403E-02 g(Stress)= 0.000E+00 ortho = 0.913E-04 gamma = 1.01974 trial = 0.30137 opt step = 0.65234 (harmonic = 0.65234) maximal distance =0.00571486 next E = -680.703474 (d E = -0.00135) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3668160E-03 (-0.5008419E-01) number of electron 560.0000113 magnetization augmentation part 34.7859914 magnetization free energy = -0.671151464011E+03 energy without entropy= -0.671151464011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9822363E-03 (-0.1179936E-02) number of electron 560.0000113 magnetization augmentation part 34.7855414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 0.9455 free energy = -0.671152446247E+03 energy without entropy= -0.671152446247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5172231E-04 (-0.3596461E-04) number of electron 560.0000113 magnetization augmentation part 34.7855414 magnetization free energy = -0.671152394525E+03 energy without entropy= -0.671152394525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0794 2 -39.1592 3 -38.4857 4 -38.8503 5 -38.4900 6 -38.6759 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interactions contributing to vdW energy: 1251745 Edisp (eV): -9.55116 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102113.85796101110.15075************ 700.17140 -77.58326 618.87834 Hartree111140.17969110339.92610************ 429.47923 -67.23426 315.86091 E(xc) -2505.83627 -2506.50376 -2507.41694 0.82601 0.55680 2.01424 Local ************************206990.41551 -1094.32243 166.23912 -856.98205 n-local -668.45036 -677.40795 -681.53022 5.91750 -1.21765 1.26669 augment 154.10420 156.71827 165.16454 -2.03636 -0.98310 -4.63024 Kinetic 10166.70437 10217.99799 10313.79328 -42.81959 -19.86121 -76.30527 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.11457 -10.88124 -8.21588 0.26828 0.24329 0.52920 ------------------------------------------------------------------------------------- Total -5.16716 -3.56018 -3.16534 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0.007439 -0.013600 -0.037105 7.76161 7.02663 0.60488 -0.001503 0.008360 0.006816 5.36136 9.56981 0.05155 -0.003162 -0.007118 0.005036 0.60970 1.27441 0.16247 0.009601 -0.013033 -0.004959 0.05587 14.32869 0.16723 0.018464 -0.007051 0.002275 2.20752 1.30200 0.26337 -0.012726 -0.010308 -0.009608 1.25762 15.39893 0.16259 0.002858 0.002391 -0.001708 7.37812 1.89828 4.39817 -0.003648 0.008511 -0.012638 7.53079 14.30778 3.88633 0.001657 -0.025595 -0.005665 7.03173 2.90489 3.23371 -0.012111 0.004527 -0.014809 7.03992 13.16218 2.90203 -0.017673 -0.009223 -0.020180 5.89311 0.02510 7.42235 0.006288 -0.003893 -0.008489 4.35412 -0.10447 7.36422 0.011488 0.007061 0.012383 ----------------------------------------------------------------------------------- total drift: 0.126087 0.045006 -0.022121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7035580353 eV energy without entropy= -680.7035580353 energy(sigma->0) = -680.70355804 d Force = 0.3838768E-03[-0.109E-04, 0.779E-03] d Energy = 0.4393863E-03-0.555E-04 d Force =-0.2888895E+01[-0.288E+01,-0.289E+01] d Ewald =-0.2888895E+01 0.179E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8221673E-04 (-0.4181713E-01) number of electron 560.0000109 magnetization augmentation part 34.7858130 magnetization free energy = -0.671152528464E+03 energy without entropy= -0.671152528464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8404093E-03 (-0.1011716E-02) number of electron 560.0000110 magnetization augmentation part 34.7858656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.671153368873E+03 energy without entropy= -0.671153368873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4020062E-04 (-0.3170995E-04) number of electron 560.0000110 magnetization augmentation part 34.7858656 magnetization free energy = -0.671153328673E+03 energy without entropy= -0.671153328673E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0812 2 -39.1624 3 -38.4838 4 -38.8517 5 -38.4890 6 -38.6766 7 -38.8038 8 -38.6556 9 -42.9342 10 -42.7157 11 -43.1411 12 -43.4433 13 -43.6839 14 -43.5735 15 -43.4169 16 -43.3820 17 -98.3473 18 -98.3349 19 -98.3156 20 -98.6307 21 -98.9648 22 -98.3360 23 -98.0135 24 -97.8260 25 -97.5530 26 -96.9906 27 -96.8303 28 -97.4386 29 -96.8294 30 -96.5692 31 -97.6598 32 -97.2211 33 -78.1541 34 -78.0050 35 -77.8676 36 -78.0862 37 -78.2315 38 -77.7404 39 -77.6603 40 -77.9595 41 -77.6651 42 -78.4005 43 -78.1173 44 -78.5781 45 -78.0276 46 -78.0724 47 -77.7049 48 -78.0476 49 -79.5627 50 -79.6313 51 -78.9563 52 -78.5583 53 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-0.002621 -0.004736 -0.003865 5.89264 0.02496 7.42177 0.001825 -0.003689 -0.006513 4.35368 -0.10418 7.36468 0.000286 0.002226 0.001156 ----------------------------------------------------------------------------------- total drift: 0.093879 0.037775 -0.039591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7045726687 eV energy without entropy= -680.7045726687 energy(sigma->0) = -680.70457267 d Force = 0.9580489E-03[ 0.576E-03, 0.134E-02] d Energy = 0.1014633E-02-0.566E-04 d Force =-0.1181185E+01[-0.118E+01,-0.119E+01] d Ewald =-0.1181187E+01 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001015 1 .order -0.000958 -0.001340 -0.000576 (g-gl).g = 0.426E-02 g.g = 0.459E-02 gl.gl = 0.403E-02 g(Force) = 0.459E-02 g(Stress)= 0.000E+00 ortho =-0.311E-04 gamma = 1.05616 trial = 0.29398 opt step = 0.51547 (harmonic = 0.51547) maximal distance =0.00508217 next E = -680.704733 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3102482E-03 (-0.2370738E-01) number of electron 560.0000107 magnetization augmentation part 34.7858029 magnetization free energy = -0.671153058625E+03 energy without entropy= -0.671153058625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4630472E-03 (-0.5662527E-03) number of electron 560.0000107 magnetization augmentation part 34.7858390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 1.0508 free energy = -0.671153521672E+03 energy without entropy= -0.671153521672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2679863E-04 (-0.1801381E-04) number of electron 560.0000107 magnetization augmentation part 34.7858390 magnetization free energy = -0.671153494874E+03 energy without entropy= -0.671153494874E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0840 2 -39.1654 3 -38.4828 4 -38.8537 5 -38.4886 6 -38.6769 7 -38.8045 8 -38.6582 9 -42.9380 10 -42.7182 11 -43.1372 12 -43.4417 13 -43.6830 14 -43.5751 15 -43.4177 16 -43.3798 17 -98.3470 18 -98.3346 19 -98.3170 20 -98.6320 21 -98.9653 22 -98.3360 23 -98.0119 24 -97.8259 25 -97.5546 26 -96.9928 27 -96.8306 28 -97.4397 29 -96.8294 30 -96.5695 31 -97.6619 32 -97.2223 33 -78.1489 34 -78.0058 35 -77.8663 36 -78.0808 37 -78.2300 38 -77.7460 39 -77.6620 40 -77.9562 41 -77.6645 42 -78.4029 43 -78.1233 44 -78.5765 45 -78.0276 46 -78.0752 47 -77.7092 48 -78.0504 49 -79.5630 50 -79.6299 51 -78.9585 52 -78.5601 53 -78.7443 54 -79.1863 55 -78.7842 56 -78.3256 57 -78.7315 58 -78.9770 59 -79.5215 60 -77.7329 61 -77.5212 62 -78.6498 63 -77.5081 64 -78.4172 65 -78.0410 66 -78.6739 67 -78.1067 68 -77.4326 69 -77.5131 70 -77.9403 71 -77.4212 72 -78.5678 73 -78.0359 74 -77.5466 75 -77.3867 76 -77.8587 77 -78.9609 78 -78.6808 79 -79.1409 80 -79.1463 81 -79.5203 82 -77.8820 83 -78.4917 84 -78.5072 85 -78.6311 86 -78.8174 87 -42.5198 88 -43.2305 89 -42.7107 90 -43.3897 91 -42.3941 92 -42.3851 93 -42.2912 94 -41.4721 95 -41.9116 96 -41.9019 97 -42.0919 98 -43.0973 99 -42.0460 100 -41.9488 101 -41.8693 102 -41.7171 103 -42.3428 104 -42.5764 105 -41.8529 106 -42.4468 107 -42.7292 108 -43.0441 109 -41.4746 110 -42.0182 111 -41.9173 112 -42.3311 113 -42.1695 114 -42.3874 115 -41.9371 116 -41.9094 117 -42.3485 118 -42.4386 119 -42.6055 120 -43.2970 121 -41.2638 122 -42.5813 123 -41.5471 124 -40.7819 125 -41.9417 126 -42.2239 127 -41.7269 128 -41.5964 129 -42.3957 130 -42.2926 E-fermi : -3.4988 XC(G=0): -4.1771 alpha+bet : -3.3226 Fermi energy: -3.4987805908 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8890 2.00000 2 -31.8172 2.00000 3 -31.5796 2.00000 4 -31.5387 2.00000 5 -31.3922 2.00000 6 -31.3895 2.00000 7 -31.2346 2.00000 8 -31.2262 2.00000 9 -27.3967 2.00000 10 -27.0027 2.00000 11 -26.7827 2.00000 12 -26.6922 2.00000 13 -26.6803 2.00000 14 -26.6635 2.00000 15 -26.3169 2.00000 16 -26.2471 2.00000 17 -24.3978 2.00000 18 -24.1427 2.00000 19 -24.1195 2.00000 20 -24.0348 2.00000 21 -23.8988 2.00000 22 -23.7206 2.00000 23 -23.7123 2.00000 24 -23.6705 2.00000 25 -23.6685 2.00000 26 -23.6219 2.00000 27 -23.4198 2.00000 28 -23.4182 2.00000 29 -23.3846 2.00000 30 -23.3781 2.00000 31 -23.3519 2.00000 32 -23.3231 2.00000 33 -23.1908 2.00000 34 -23.1794 2.00000 35 -23.1412 2.00000 36 -23.1317 2.00000 37 -23.1136 2.00000 38 -22.9251 2.00000 39 -22.9056 2.00000 40 -22.8787 2.00000 41 -22.8029 2.00000 42 -22.7776 2.00000 43 -22.6612 2.00000 44 -22.6210 2.00000 45 -22.6035 2.00000 46 -22.5734 2.00000 47 -22.5401 2.00000 48 -22.5176 2.00000 49 -22.4687 2.00000 50 -22.4625 2.00000 51 -22.4567 2.00000 52 -22.4409 2.00000 53 -22.4344 2.00000 54 -22.4193 2.00000 55 -22.3184 2.00000 56 -22.3079 2.00000 57 -22.2984 2.00000 58 -22.2725 2.00000 59 -22.1834 2.00000 60 -22.0355 2.00000 61 -21.8687 2.00000 62 -21.7573 2.00000 63 -17.3656 2.00000 64 -17.1902 2.00000 65 -17.1274 2.00000 66 -16.8998 2.00000 67 -16.6675 2.00000 68 -16.4460 2.00000 69 -16.4195 2.00000 70 -16.2303 2.00000 71 -15.4548 2.00000 72 -15.3839 2.00000 73 -15.3566 2.00000 74 -15.3380 2.00000 75 -15.3199 2.00000 76 -15.2551 2.00000 77 -15.1244 2.00000 78 -15.0982 2.00000 79 -15.0973 2.00000 80 -15.0817 2.00000 81 -15.0555 2.00000 82 -15.0274 2.00000 83 -14.9714 2.00000 84 -14.9359 2.00000 85 -14.9025 2.00000 86 -14.8812 2.00000 87 -14.8648 2.00000 88 -14.8563 2.00000 89 -14.8355 2.00000 90 -14.7803 2.00000 91 -14.7598 2.00000 92 -14.7500 2.00000 93 -14.7112 2.00000 94 -14.6886 2.00000 95 -13.0519 2.00000 96 -12.9422 2.00000 97 -12.6423 2.00000 98 -12.6358 2.00000 99 -12.5268 2.00000 100 -12.3693 2.00000 101 -12.1803 2.00000 102 -12.1271 2.00000 103 -12.0008 2.00000 104 -11.8141 2.00000 105 -11.7967 2.00000 106 -11.7694 2.00000 107 -11.7292 2.00000 108 -11.6603 2.00000 109 -11.5850 2.00000 110 -11.5703 2.00000 111 -11.4485 2.00000 112 -11.3855 2.00000 113 -11.2778 2.00000 114 -11.2579 2.00000 115 -11.1761 2.00000 116 -11.0746 2.00000 117 -11.0336 2.00000 118 -11.0204 2.00000 119 -10.9809 2.00000 120 -10.9449 2.00000 121 -10.9267 2.00000 122 -10.8053 2.00000 123 -10.7777 2.00000 124 -10.6195 2.00000 125 -10.5251 2.00000 126 -10.4744 2.00000 127 -10.3534 2.00000 128 -10.3332 2.00000 129 -10.2888 2.00000 130 -10.2477 2.00000 131 -10.1536 2.00000 132 -10.0678 2.00000 133 -10.0582 2.00000 134 -9.9877 2.00000 135 -9.9568 2.00000 136 -9.8407 2.00000 137 -9.7894 2.00000 138 -9.6966 2.00000 139 -9.6483 2.00000 140 -9.5836 2.00000 141 -9.4647 2.00000 142 -9.4546 2.00000 143 -9.3834 2.00000 144 -9.3571 2.00000 145 -9.3260 2.00000 146 -9.2965 2.00000 147 -9.2850 2.00000 148 -9.2554 2.00000 149 -9.1592 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2.00000 200 -6.3649 2.00000 201 -6.3390 2.00000 202 -6.3071 2.00000 203 -6.2852 2.00000 204 -6.2471 2.00000 205 -6.2258 2.00000 206 -6.2228 2.00000 207 -6.1893 2.00000 208 -6.1639 2.00000 209 -6.1523 2.00000 210 -6.0966 2.00000 211 -6.0690 2.00000 212 -6.0180 2.00000 213 -6.0067 2.00000 214 -5.9973 2.00000 215 -5.9681 2.00000 216 -5.9577 2.00000 217 -5.9175 2.00000 218 -5.8930 2.00000 219 -5.7776 2.00000 220 -5.7356 2.00000 221 -5.7033 2.00000 222 -5.6905 2.00000 223 -5.6761 2.00000 224 -5.6724 2.00000 225 -5.6485 2.00000 226 -5.6311 2.00000 227 -5.6082 2.00000 228 -5.5815 2.00000 229 -5.5531 2.00000 230 -5.5113 2.00000 231 -5.4791 2.00000 232 -5.4607 2.00000 233 -5.4133 2.00000 234 -5.3164 2.00000 235 -5.2842 2.00000 236 -5.2414 2.00000 237 -5.2041 2.00000 238 -5.1732 2.00000 239 -5.1604 2.00000 240 -5.1323 2.00000 241 -5.1172 2.00000 242 -5.0564 2.00000 243 -4.9586 2.00000 244 -4.9507 2.00000 245 -4.9101 2.00000 246 -4.8806 2.00000 247 -4.8403 2.00000 248 -4.7638 2.00000 249 -4.7572 2.00000 250 -4.7435 2.00000 251 -4.7149 2.00000 252 -4.6728 2.00000 253 -4.6446 2.00000 254 -4.6122 2.00000 255 -4.5881 2.00000 256 -4.5676 2.00000 257 -4.5529 2.00000 258 -4.5460 2.00000 259 -4.5440 2.00000 260 -4.4924 2.00000 261 -4.4797 2.00000 262 -4.4590 2.00000 263 -4.4473 2.00000 264 -4.3954 2.00000 265 -4.3915 2.00000 266 -4.3620 2.00000 267 -4.3508 2.00000 268 -4.3433 2.00000 269 -4.3075 2.00000 270 -4.2848 2.00000 271 -4.2228 2.00000 272 -4.1737 2.00000 273 -4.1393 2.00000 274 -4.1044 2.00000 275 -4.0865 2.00000 276 -4.0800 2.00000 277 -4.0673 2.00000 278 -3.9026 2.00000 279 -3.8960 2.00000 280 -3.7935 2.00000 281 0.7213 0.00000 282 1.0733 0.00000 283 1.5705 0.00000 284 1.6378 0.00000 285 1.7566 0.00000 286 1.8796 0.00000 287 2.0428 0.00000 288 2.4233 0.00000 289 2.4675 0.00000 290 2.6368 0.00000 291 2.7535 0.00000 292 2.8307 0.00000 293 2.8625 0.00000 294 2.8946 0.00000 295 2.9479 0.00000 296 3.0063 0.00000 297 3.0501 0.00000 298 3.1158 0.00000 299 3.1672 0.00000 300 3.2098 0.00000 301 3.2210 0.00000 302 3.2432 0.00000 303 3.2744 0.00000 304 3.3313 0.00000 305 3.3620 0.00000 306 3.3868 0.00000 307 3.3965 0.00000 308 3.4764 0.00000 309 3.5081 0.00000 310 3.5528 0.00000 311 3.5981 0.00000 312 3.6262 0.00000 313 3.6304 0.00000 314 3.6501 0.00000 315 3.6881 0.00000 316 3.7075 0.00000 317 3.7587 0.00000 318 3.7960 0.00000 319 3.8265 0.00000 320 3.8642 0.00000 321 3.9034 0.00000 322 3.9415 0.00000 323 3.9866 0.00000 324 4.0190 0.00000 325 4.0472 0.00000 326 4.0677 0.00000 327 4.0983 0.00000 328 4.1394 0.00000 329 4.1526 0.00000 330 4.2148 0.00000 331 4.2479 0.00000 332 4.2534 0.00000 333 4.2777 0.00000 334 4.3092 0.00000 335 4.3191 0.00000 336 4.3581 0.00000 337 4.3862 0.00000 338 4.4046 0.00000 339 4.4125 0.00000 340 4.4410 0.00000 341 4.4555 0.00000 342 4.4915 0.00000 343 4.5075 0.00000 344 4.5202 0.00000 345 4.5488 0.00000 346 4.5708 0.00000 347 4.6040 0.00000 348 4.6171 0.00000 349 4.6476 0.00000 350 4.6647 0.00000 351 4.7013 0.00000 352 4.7219 0.00000 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-22.5202 2.00000 49 -22.4688 2.00000 50 -22.4629 2.00000 51 -22.4559 2.00000 52 -22.4414 2.00000 53 -22.4345 2.00000 54 -22.3937 2.00000 55 -22.3184 2.00000 56 -22.3180 2.00000 57 -22.3120 2.00000 58 -22.2732 2.00000 59 -22.1814 2.00000 60 -22.0357 2.00000 61 -21.8689 2.00000 62 -21.7573 2.00000 63 -17.3656 2.00000 64 -17.1953 2.00000 65 -17.1276 2.00000 66 -16.8986 2.00000 67 -16.6595 2.00000 68 -16.4578 2.00000 69 -16.4116 2.00000 70 -16.2240 2.00000 71 -15.4579 2.00000 72 -15.3837 2.00000 73 -15.3550 2.00000 74 -15.3426 2.00000 75 -15.3214 2.00000 76 -15.2542 2.00000 77 -15.1236 2.00000 78 -15.0988 2.00000 79 -15.0977 2.00000 80 -15.0818 2.00000 81 -15.0550 2.00000 82 -15.0269 2.00000 83 -14.9707 2.00000 84 -14.9361 2.00000 85 -14.9026 2.00000 86 -14.8813 2.00000 87 -14.8677 2.00000 88 -14.8597 2.00000 89 -14.8349 2.00000 90 -14.7847 2.00000 91 -14.7655 2.00000 92 -14.7432 2.00000 93 -14.7114 2.00000 94 -14.6819 2.00000 95 -13.0454 2.00000 96 -12.9377 2.00000 97 -12.6432 2.00000 98 -12.6207 2.00000 99 -12.5267 2.00000 100 -12.3698 2.00000 101 -12.1976 2.00000 102 -12.1185 2.00000 103 -12.0020 2.00000 104 -11.8111 2.00000 105 -11.7967 2.00000 106 -11.7652 2.00000 107 -11.7277 2.00000 108 -11.6570 2.00000 109 -11.6003 2.00000 110 -11.5633 2.00000 111 -11.4431 2.00000 112 -11.3984 2.00000 113 -11.3195 2.00000 114 -11.2594 2.00000 115 -11.1753 2.00000 116 -11.0817 2.00000 117 -11.0513 2.00000 118 -11.0271 2.00000 119 -10.9893 2.00000 120 -10.9377 2.00000 121 -10.9195 2.00000 122 -10.7765 2.00000 123 -10.7514 2.00000 124 -10.6068 2.00000 125 -10.5927 2.00000 126 -10.4684 2.00000 127 -10.3392 2.00000 128 -10.3025 2.00000 129 -10.2871 2.00000 130 -10.2397 2.00000 131 -10.1412 2.00000 132 -10.0964 2.00000 133 -10.0569 2.00000 134 -9.9778 2.00000 135 -9.9623 2.00000 136 -9.8570 2.00000 137 -9.7836 2.00000 138 -9.7037 2.00000 139 -9.6593 2.00000 140 -9.5736 2.00000 141 -9.4779 2.00000 142 -9.4544 2.00000 143 -9.3912 2.00000 144 -9.3846 2.00000 145 -9.3456 2.00000 146 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-0.007426 ----------------------------------------------------------------------------------- total drift: 0.093661 0.012102 -0.065094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7047981919 eV energy without entropy= -680.7047981919 energy(sigma->0) = -680.70479819 d Force = 0.2173490E-03[ 0.814E-06, 0.434E-03] d Energy = 0.2255231E-03-0.817E-05 d Force =-0.8840774E+00[-0.882E+00,-0.887E+00] d Ewald =-0.8840774E+00 0.212E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1213133E-03 (-0.5008132E-01) number of electron 560.0000103 magnetization augmentation part 34.7846860 magnetization free energy = -0.671153642986E+03 energy without entropy= -0.671153642986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1037694E-02 (-0.1217347E-02) number of electron 560.0000103 magnetization augmentation part 34.7852763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.671154680680E+03 energy without entropy= -0.671154680680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5440824E-04 (-0.3517382E-04) number of electron 560.0000103 magnetization augmentation part 34.7852763 magnetization free energy = -0.671154626272E+03 energy without entropy= -0.671154626272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0853 2 -39.1669 3 -38.4822 4 -38.8541 5 -38.4885 6 -38.6771 7 -38.8035 8 -38.6590 9 -42.9402 10 -42.7179 11 -43.1348 12 -43.4419 13 -43.6818 14 -43.5745 15 -43.4180 16 -43.3818 17 -98.3475 18 -98.3345 19 -98.3186 20 -98.6314 21 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5.29270 8.82052 -0.016316 -0.013058 0.013847 0.24309 10.17085 6.19068 -0.006502 0.004715 0.005986 0.85285 6.10331 5.90556 0.001677 0.006356 -0.006990 0.26711 11.44543 7.07358 0.000179 0.007457 -0.001043 1.22084 4.97789 6.93573 0.000925 -0.004351 0.003612 3.69575 8.19308 3.19105 -0.000966 -0.010085 0.014423 4.00715 6.79401 2.63907 -0.014241 -0.002956 0.008819 7.66186 1.88192 0.78847 0.007093 -0.008079 -0.013442 7.82566 1.19696 -0.58711 0.007935 0.019050 -0.002575 5.04478 -0.81575 9.27790 0.006209 0.018233 -0.015124 3.82422 -1.50100 9.97335 0.008536 0.002207 0.004200 1.40945 2.58547 4.96482 -0.000958 -0.004637 0.002396 1.73744 13.64220 4.68896 0.014290 -0.003904 -0.000720 0.59040 2.09448 3.71893 -0.008260 -0.020397 -0.007229 0.74840 14.33393 3.70571 -0.005514 -0.005709 -0.008911 6.25310 7.47619 0.39632 0.011306 0.003737 -0.003620 5.15869 9.06803 1.51808 0.010788 0.004394 0.011562 7.76060 7.03051 0.60499 -0.004396 -0.002154 0.003321 5.35935 9.56910 0.05360 -0.005551 -0.006876 0.006439 0.61054 1.27257 0.16177 -0.008342 -0.006292 0.000499 0.05747 14.32474 0.16732 -0.009341 -0.007153 -0.002978 2.20752 1.30046 0.26166 0.005615 -0.002022 -0.001231 1.25788 15.39619 0.16419 0.001521 -0.002333 -0.001680 7.37790 1.89877 4.39725 -0.005419 -0.003118 -0.007845 7.53144 14.30733 3.88753 -0.009497 0.030307 0.010981 7.02975 2.90512 3.23251 0.002385 0.005162 0.016828 7.03957 13.16434 2.90093 0.013251 -0.000089 0.014357 5.89177 0.02465 7.42066 -0.005891 -0.002646 -0.003140 4.35276 -0.10369 7.36539 -0.013122 -0.002886 -0.012309 ----------------------------------------------------------------------------------- total drift: 0.132546 -0.022500 -0.076137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7058636746 eV energy without entropy= -680.7058636746 energy(sigma->0) = -680.70586367 d Force = 0.1049214E-02[ 0.628E-03, 0.147E-02] d Energy = 0.1065483E-02-0.163E-04 d Force = 0.1067881E+01[ 0.107E+01, 0.106E+01] d Ewald = 0.1067881E+01-0.159E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001065 1 .order -0.001049 -0.001471 -0.000628 (g-gl).g = 0.458E-02 g.g = 0.487E-02 gl.gl = 0.459E-02 g(Force) = 0.487E-02 g(Stress)= 0.000E+00 ortho = 0.368E-05 gamma = 0.99723 trial = 0.30175 opt step = 0.52634 (harmonic = 0.52634) maximal distance =0.00570425 next E = -680.706081 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2025081E-03 (-0.2746568E-01) number of electron 560.0000100 magnetization augmentation part 34.7838750 magnetization free energy = -0.671154478172E+03 energy without entropy= -0.671154478172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5220325E-03 (-0.6442411E-03) number of electron 560.0000100 magnetization augmentation part 34.7843593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 1.0179 free energy = -0.671155000204E+03 energy without entropy= -0.671155000204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2387149E-04 (-0.2238159E-04) number of electron 560.0000100 magnetization augmentation part 34.7843593 magnetization free energy = -0.671154976333E+03 energy without entropy= -0.671154976333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0855 2 -39.1672 3 -38.4819 4 -38.8533 5 -38.4887 6 -38.6774 7 -38.8014 8 -38.6584 9 -42.9416 10 -42.7162 11 -43.1331 12 -43.4428 13 -43.6809 14 -43.5722 15 -43.4177 16 -43.3863 17 -98.3498 18 -98.3351 19 -98.3196 20 -98.6287 21 -98.9672 22 -98.3393 23 -98.0088 24 -97.8238 25 -97.5524 26 -96.9946 27 -96.8277 28 -97.4427 29 -96.8310 30 -96.5746 31 -97.6609 32 -97.2227 33 -78.1657 34 -78.0007 35 -77.8635 36 -78.0783 37 -78.2396 38 -77.7392 39 -77.6597 40 -77.9696 41 -77.6712 42 -78.4081 43 -78.1120 44 -78.5721 45 -78.0316 46 -78.0721 47 -77.7065 48 -78.0416 49 -79.5608 50 -79.6234 51 -78.9584 52 -78.5593 53 -78.7515 54 -79.1819 55 -78.7869 56 -78.3278 57 -78.7318 58 -78.9760 59 -79.5181 60 -77.7315 61 -77.5140 62 -78.6476 63 -77.5120 64 -78.4226 65 -78.0490 66 -78.6810 67 -78.0963 68 -77.4367 69 -77.5140 70 -77.9392 71 -77.4214 72 -78.5645 73 -78.0428 74 -77.5349 75 -77.3847 76 -77.8582 77 -78.9671 78 -78.6768 79 -79.1482 80 -79.1468 81 -79.5287 82 -77.8830 83 -78.4911 84 -78.5076 85 -78.6340 86 -78.8187 87 -42.5227 88 -43.2297 89 -42.6889 90 -43.3878 91 -42.3928 92 -42.3869 93 -42.2917 94 -41.4688 95 -41.9315 96 -41.8821 97 -42.0965 98 -43.0961 99 -42.0457 100 -41.9578 101 -41.8734 102 -41.7272 103 -42.3466 104 -42.5756 105 -41.8559 106 -42.4487 107 -42.7153 108 -43.0349 109 -41.4655 110 -42.0201 111 -41.9249 112 -42.3464 113 -42.1583 114 -42.4077 115 -41.9282 116 -41.8979 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283 1.5720 0.00000 284 1.6380 0.00000 285 1.7574 0.00000 286 1.8797 0.00000 287 2.0443 0.00000 288 2.4244 0.00000 289 2.4695 0.00000 290 2.6366 0.00000 291 2.7543 0.00000 292 2.8337 0.00000 293 2.8683 0.00000 294 2.8976 0.00000 295 2.9494 0.00000 296 3.0075 0.00000 297 3.0506 0.00000 298 3.1167 0.00000 299 3.1688 0.00000 300 3.2097 0.00000 301 3.2217 0.00000 302 3.2434 0.00000 303 3.2759 0.00000 304 3.3338 0.00000 305 3.3660 0.00000 306 3.3899 0.00000 307 3.4022 0.00000 308 3.4816 0.00000 309 3.5080 0.00000 310 3.5550 0.00000 311 3.5997 0.00000 312 3.6262 0.00000 313 3.6312 0.00000 314 3.6511 0.00000 315 3.6901 0.00000 316 3.7072 0.00000 317 3.7593 0.00000 318 3.7945 0.00000 319 3.8279 0.00000 320 3.8657 0.00000 321 3.9042 0.00000 322 3.9425 0.00000 323 3.9888 0.00000 324 4.0204 0.00000 325 4.0482 0.00000 326 4.0692 0.00000 327 4.0996 0.00000 328 4.1397 0.00000 329 4.1541 0.00000 330 4.2147 0.00000 331 4.2481 0.00000 332 4.2531 0.00000 333 4.2800 0.00000 334 4.3081 0.00000 335 4.3215 0.00000 336 4.3623 0.00000 337 4.3882 0.00000 338 4.4069 0.00000 339 4.4144 0.00000 340 4.4434 0.00000 341 4.4556 0.00000 342 4.4898 0.00000 343 4.5073 0.00000 344 4.5221 0.00000 345 4.5531 0.00000 346 4.5710 0.00000 347 4.6032 0.00000 348 4.6195 0.00000 349 4.6483 0.00000 350 4.6678 0.00000 351 4.6993 0.00000 352 4.7236 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8908 2.00000 2 -31.8187 2.00000 3 -31.5792 2.00000 4 -31.5357 2.00000 5 -31.3924 2.00000 6 -31.3900 2.00000 7 -31.2338 2.00000 8 -31.2264 2.00000 9 -27.3955 2.00000 10 -27.0049 2.00000 11 -26.7781 2.00000 12 -26.6874 2.00000 13 -26.6669 2.00000 14 -26.6665 2.00000 15 -26.3185 2.00000 16 -26.2460 2.00000 17 -24.3958 2.00000 18 -24.1347 2.00000 19 -24.1192 2.00000 20 -24.0363 2.00000 21 -23.8998 2.00000 22 -23.7202 2.00000 23 -23.7138 2.00000 24 -23.6763 2.00000 25 -23.6702 2.00000 26 -23.6233 2.00000 27 -23.4225 2.00000 28 -23.4177 2.00000 29 -23.3849 2.00000 30 -23.3683 2.00000 31 -23.3489 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-0.002051 7.37781 1.89889 4.39694 -0.005555 -0.003310 -0.007242 7.53155 14.30744 3.88794 -0.008827 0.026594 0.010006 7.02921 2.90521 3.23227 0.003229 0.005653 0.019026 7.03954 13.16493 2.90068 0.016921 0.000504 0.018631 5.89139 0.02451 7.42017 -0.008139 -0.001881 -0.002064 4.35233 -0.10348 7.36566 -0.016224 -0.004276 -0.015773 ----------------------------------------------------------------------------------- total drift: 0.089772 -0.020126 -0.100575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7061637264 eV energy without entropy= -680.7061637264 energy(sigma->0) = -680.70616373 d Force = 0.2582438E-03[ 0.494E-04, 0.467E-03] d Energy = 0.3000518E-03-0.418E-04 d Force = 0.8019155E+00[ 0.805E+00, 0.799E+00] d Ewald = 0.8019159E+00-0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5016927E-03 (-0.4247211E-01) number of electron 560.0000098 magnetization augmentation part 34.7832396 magnetization free energy = -0.671155501897E+03 energy without entropy= -0.671155501897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8846887E-03 (-0.1030951E-02) number of electron 560.0000098 magnetization augmentation part 34.7835408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 1.0147 free energy = -0.671156386586E+03 energy without entropy= -0.671156386586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5165854E-04 (-0.2934420E-04) number of electron 560.0000098 magnetization augmentation part 34.7835408 magnetization free energy = -0.671156334927E+03 energy without entropy= -0.671156334927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0837 2 -39.1668 3 -38.4807 4 -38.8530 5 -38.4887 6 -38.6778 7 -38.8003 8 -38.6572 9 -42.9407 10 -42.7147 11 -43.1333 12 -43.4445 13 -43.6826 14 -43.5701 15 -43.4181 16 -43.3885 17 -98.3518 18 -98.3358 19 -98.3204 20 -98.6266 21 -98.9686 22 -98.3396 23 -98.0074 24 -97.8219 25 -97.5506 26 -96.9956 27 -96.8278 28 -97.4437 29 -96.8324 30 -96.5765 31 -97.6591 32 -97.2227 33 -78.1709 34 -78.0002 35 -77.8680 36 -78.0861 37 -78.2367 38 -77.7380 39 -77.6636 40 -77.9679 41 -77.6728 42 -78.4027 43 -78.1086 44 -78.5744 45 -78.0318 46 -78.0686 47 -77.7064 48 -78.0378 49 -79.5591 50 -79.6221 51 -78.9561 52 -78.5583 53 -78.7529 54 -79.1827 55 -78.7893 56 -78.3281 57 -78.7314 58 -78.9755 59 -79.5170 60 -77.7302 61 -77.5172 62 -78.6497 63 -77.5047 64 -78.4285 65 -78.0597 66 -78.6783 67 -78.1035 68 -77.4300 69 -77.5129 70 -77.9380 71 -77.4164 72 -78.5633 73 -78.0302 74 -77.5402 75 -77.3790 76 -77.8593 77 -78.9677 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310 3.5567 0.00000 311 3.6008 0.00000 312 3.6264 0.00000 313 3.6314 0.00000 314 3.6518 0.00000 315 3.6909 0.00000 316 3.7070 0.00000 317 3.7602 0.00000 318 3.7943 0.00000 319 3.8289 0.00000 320 3.8671 0.00000 321 3.9049 0.00000 322 3.9424 0.00000 323 3.9902 0.00000 324 4.0216 0.00000 325 4.0485 0.00000 326 4.0699 0.00000 327 4.1008 0.00000 328 4.1399 0.00000 329 4.1554 0.00000 330 4.2151 0.00000 331 4.2485 0.00000 332 4.2550 0.00000 333 4.2816 0.00000 334 4.3078 0.00000 335 4.3229 0.00000 336 4.3636 0.00000 337 4.3890 0.00000 338 4.4073 0.00000 339 4.4155 0.00000 340 4.4447 0.00000 341 4.4565 0.00000 342 4.4893 0.00000 343 4.5089 0.00000 344 4.5235 0.00000 345 4.5557 0.00000 346 4.5717 0.00000 347 4.6042 0.00000 348 4.6200 0.00000 349 4.6484 0.00000 350 4.6683 0.00000 351 4.6991 0.00000 352 4.7247 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8903 2.00000 2 -31.8170 2.00000 3 -31.5789 2.00000 4 -31.5346 2.00000 5 -31.3913 2.00000 6 -31.3904 2.00000 7 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7.40387 2.78453 0.011151 0.005241 -0.003206 4.54131 4.46543 1.09414 0.013722 0.021447 -0.012702 3.47947 11.90446 1.91512 -0.013486 0.008990 -0.021481 8.57998 4.69391 1.45648 0.014668 0.000435 -0.006136 8.59568 9.86351 1.43196 0.012928 0.010385 0.021422 1.35019 5.32801 1.85145 0.010858 0.013188 0.006327 0.55938 11.72931 1.29098 0.006636 -0.001126 0.003655 9.30653 7.02066 1.69966 0.019772 0.007751 0.002774 1.37452 9.50593 1.89341 -0.008831 0.028925 0.029199 4.17038 2.02290 0.77596 0.010790 0.009584 -0.035459 3.61793 14.26170 1.77164 0.005981 -0.013220 0.024770 6.28284 2.97310 1.68718 0.017621 -0.020973 -0.000569 5.73598 12.94630 1.77337 -0.002783 0.016664 -0.017576 9.26523 5.53230 3.63208 0.007700 0.004585 -0.015916 0.03027 10.74886 3.45714 0.022689 -0.021745 -0.042555 4.22937 2.94397 3.02844 0.002106 0.005945 0.008082 4.39445 13.15776 3.79900 -0.012732 -0.003032 0.005557 8.32140 1.43583 0.21027 -0.008652 -0.007630 -0.002743 4.81649 -1.51820 9.97174 0.017194 0.002918 -0.002539 0.77762 2.90452 4.26451 0.009982 -0.015441 -0.010484 1.05859 13.40196 3.99148 -0.016134 0.003228 -0.010827 6.86769 6.69327 0.34675 0.018529 0.009721 0.008856 5.12147 8.77091 0.56286 0.000628 -0.017156 -0.001289 1.44341 0.83190 -0.13432 0.007613 -0.005176 -0.006254 1.02070 14.39233 0.27510 -0.008188 -0.007148 0.017092 7.47008 2.84857 4.12459 -0.002405 -0.011653 0.010115 7.71520 13.38226 3.60899 -0.001967 0.027942 0.013771 5.08525 0.19131 7.95991 -0.012887 0.002492 0.001993 -0.27792 7.51774 8.34585 0.008033 0.003028 0.001446 0.55044 6.26415 8.90862 -0.004449 -0.022558 0.005185 3.71754 7.87391 0.06252 -0.018330 -0.009556 -0.000463 3.18596 6.39081 -0.15872 0.002559 0.000792 0.006425 6.65908 10.65776 4.66300 -0.003851 0.002497 0.008986 6.71801 5.51332 5.29313 -0.009121 0.003151 0.005786 7.52854 10.34142 5.96070 -0.004313 0.008884 0.004847 7.26932 5.44812 6.87829 0.008736 0.001718 -0.002002 2.46222 14.99524 8.32242 -0.004341 0.000460 -0.024182 2.60016 0.74581 9.60740 0.007240 0.030036 0.008803 1.31667 14.98001 9.34912 0.003522 0.007748 -0.002666 3.78392 1.81517 9.80528 -0.007442 -0.002183 -0.005173 7.73624 11.39208 9.57008 0.003829 0.003474 0.004309 7.93692 5.08277 8.75690 0.005429 -0.004726 -0.002714 6.40462 10.50787 9.68414 0.002840 -0.002692 0.000987 6.37450 5.29325 8.82051 -0.007958 -0.011890 0.010131 0.24199 10.17165 6.19214 -0.006602 0.001701 0.001921 0.85300 6.10367 5.90549 0.001986 -0.009743 -0.003649 0.26779 11.44682 7.07339 0.003315 0.006479 -0.006872 1.22037 4.97746 6.93534 -0.000085 -0.002134 0.001251 3.69685 8.19156 3.19291 -0.006383 -0.023067 0.007504 4.00703 6.79219 2.63987 -0.007668 -0.004225 0.008739 7.66216 1.88069 0.78673 0.004046 -0.006240 -0.009517 7.82676 1.20233 -0.59154 -0.000793 0.013928 -0.018624 5.04491 -0.81538 9.27801 0.002817 0.007705 -0.006661 3.82429 -1.50076 9.97316 -0.017606 0.001627 0.004237 1.40884 2.58466 4.96526 -0.006578 -0.000703 -0.004521 1.73853 13.64122 4.68452 0.009032 -0.008308 -0.008585 0.58929 2.09266 3.71912 -0.000005 0.008750 0.012740 0.74779 14.33385 3.70333 0.000837 -0.022507 -0.004601 6.25278 7.47738 0.39639 0.000831 0.012386 -0.004116 5.15810 9.06705 1.51901 0.011535 0.006004 0.020743 7.75992 7.03267 0.60517 -0.012957 -0.009580 -0.000645 5.35803 9.56847 0.05498 -0.002534 0.007006 -0.003550 0.61081 1.27129 0.16137 -0.015180 -0.004088 0.002693 0.05812 14.32226 0.16728 0.005345 -0.002262 -0.003754 2.20771 1.29952 0.26065 0.003883 -0.004604 -0.002074 1.25809 15.39455 0.16506 0.003461 0.011523 -0.002381 7.37762 1.89897 4.39648 -0.005289 0.004748 -0.009601 7.53152 14.30800 3.88855 -0.002783 -0.013934 -0.003630 7.02869 2.90540 3.23233 -0.006825 0.007280 -0.002908 7.03979 13.16557 2.90073 -0.005146 -0.006462 -0.003626 5.89084 0.02431 7.41960 0.003696 -0.003926 -0.008886 4.35159 -0.10333 7.36570 0.002949 0.003309 -0.000365 ----------------------------------------------------------------------------------- total drift: 0.053951 -0.031386 -0.097897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7072206018 eV energy without entropy= -680.7072206018 energy(sigma->0) = -680.70722060 d Force = 0.9525650E-03[ 0.457E-03, 0.145E-02] d Energy = 0.1056875E-02-0.104E-03 d Force = 0.1670920E+01[ 0.168E+01, 0.167E+01] d Ewald = 0.1670921E+01-0.535E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001057 1 .order -0.000953 -0.001448 -0.000457 (g-gl).g = 0.342E-02 g.g = 0.402E-02 gl.gl = 0.487E-02 g(Force) = 0.402E-02 g(Stress)= 0.000E+00 ortho = 0.220E-03 gamma = 0.70236 trial = 0.34667 opt step = 0.50637 (harmonic = 0.50637) maximal distance =0.00429021 next E = -680.707222 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6319603E-04 (-0.8829074E-02) number of electron 560.0000097 magnetization augmentation part 34.7829140 magnetization free energy = -0.671156449782E+03 energy without entropy= -0.671156449782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1588619E-03 (-0.1988705E-03) number of electron 560.0000097 magnetization augmentation part 34.7830655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 1.0744 free energy = -0.671156608644E+03 energy without entropy= -0.671156608644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.7935356E-05 (-0.6980356E-05) number of electron 560.0000097 magnetization augmentation part 34.7830655 magnetization free energy = -0.671156600708E+03 energy without entropy= -0.671156600708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0813 2 -39.1661 3 -38.4791 4 -38.8532 5 -38.4885 6 -38.6786 7 -38.8005 8 -38.6561 9 -42.9389 10 -42.7139 11 -43.1335 12 -43.4463 13 -43.6852 14 -43.5686 15 -43.4185 16 -43.3889 17 -98.3526 18 -98.3366 19 -98.3202 20 -98.6250 21 -98.9699 22 -98.3397 23 -98.0075 24 -97.8201 25 -97.5496 26 -96.9959 27 -96.8286 28 -97.4447 29 -96.8331 30 -96.5776 31 -97.6581 32 -97.2222 33 -78.1725 34 -77.9998 35 -77.8706 36 -78.0898 37 -78.2353 38 -77.7381 39 -77.6651 40 -77.9675 41 -77.6736 42 -78.3999 43 -78.1071 44 -78.5761 45 -78.0318 46 -78.0673 47 -77.7057 48 -78.0360 49 -79.5584 50 -79.6216 51 -78.9539 52 -78.5579 53 -78.7541 54 -79.1836 55 -78.7910 56 -78.3282 57 -78.7308 58 -78.9755 59 -79.5170 60 -77.7287 61 -77.5187 62 -78.6513 63 -77.5008 64 -78.4318 65 -78.0644 66 -78.6775 67 -78.1071 68 -77.4262 69 -77.5119 70 -77.9378 71 -77.4130 72 -78.5631 73 -78.0238 74 -77.5441 75 -77.3755 76 -77.8600 77 -78.9678 78 -78.6753 79 -79.1529 80 -79.1463 81 -79.5282 82 -77.8823 83 -78.4905 84 -78.5097 85 -78.6328 86 -78.8215 87 -42.5158 88 -43.2430 89 -42.6889 90 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-5.9535 2.00000 217 -5.9163 2.00000 218 -5.8891 2.00000 219 -5.7725 2.00000 220 -5.7425 2.00000 221 -5.7067 2.00000 222 -5.6893 2.00000 223 -5.6735 2.00000 224 -5.6689 2.00000 225 -5.6512 2.00000 226 -5.6329 2.00000 227 -5.6050 2.00000 228 -5.5801 2.00000 229 -5.5507 2.00000 230 -5.5126 2.00000 231 -5.4782 2.00000 232 -5.4594 2.00000 233 -5.4108 2.00000 234 -5.3167 2.00000 235 -5.2844 2.00000 236 -5.2451 2.00000 237 -5.2021 2.00000 238 -5.1749 2.00000 239 -5.1618 2.00000 240 -5.1349 2.00000 241 -5.1184 2.00000 242 -5.0582 2.00000 243 -4.9584 2.00000 244 -4.9499 2.00000 245 -4.9100 2.00000 246 -4.8844 2.00000 247 -4.8422 2.00000 248 -4.7662 2.00000 249 -4.7572 2.00000 250 -4.7459 2.00000 251 -4.7082 2.00000 252 -4.6758 2.00000 253 -4.6478 2.00000 254 -4.6150 2.00000 255 -4.5914 2.00000 256 -4.5736 2.00000 257 -4.5553 2.00000 258 -4.5484 2.00000 259 -4.5434 2.00000 260 -4.4912 2.00000 261 -4.4817 2.00000 262 -4.4598 2.00000 263 -4.4461 2.00000 264 -4.3935 2.00000 265 -4.3917 2.00000 266 -4.3634 2.00000 267 -4.3512 2.00000 268 -4.3448 2.00000 269 -4.3097 2.00000 270 -4.2837 2.00000 271 -4.2178 2.00000 272 -4.1779 2.00000 273 -4.1429 2.00000 274 -4.1032 2.00000 275 -4.0855 2.00000 276 -4.0802 2.00000 277 -4.0696 2.00000 278 -3.8970 2.00000 279 -3.8896 2.00000 280 -3.7870 2.00000 281 0.7214 0.00000 282 1.0728 0.00000 283 1.5729 0.00000 284 1.6381 0.00000 285 1.7567 0.00000 286 1.8791 0.00000 287 2.0452 0.00000 288 2.4242 0.00000 289 2.4684 0.00000 290 2.6365 0.00000 291 2.7535 0.00000 292 2.8338 0.00000 293 2.8726 0.00000 294 2.9041 0.00000 295 2.9511 0.00000 296 3.0073 0.00000 297 3.0493 0.00000 298 3.1172 0.00000 299 3.1699 0.00000 300 3.2087 0.00000 301 3.2215 0.00000 302 3.2430 0.00000 303 3.2772 0.00000 304 3.3328 0.00000 305 3.3665 0.00000 306 3.3925 0.00000 307 3.4059 0.00000 308 3.4838 0.00000 309 3.5089 0.00000 310 3.5573 0.00000 311 3.6016 0.00000 312 3.6264 0.00000 313 3.6315 0.00000 314 3.6520 0.00000 315 3.6914 0.00000 316 3.7068 0.00000 317 3.7603 0.00000 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2.81843 9.90727 8.48169 0.012748 0.022861 0.000688 2.36377 4.76256 8.30005 -0.020909 -0.018788 0.008765 8.58360 13.48190 6.39611 0.004708 0.007857 0.007158 8.63287 2.69126 6.67537 0.011119 -0.005455 0.022552 4.34091 10.58552 6.69469 -0.002225 0.001499 0.017865 4.16085 5.27775 6.69775 -0.001084 -0.000831 -0.008334 0.56169 7.23541 8.80786 0.002973 0.029631 0.005710 2.89305 7.31925 -0.06999 0.012203 -0.021145 0.005186 7.33195 11.04395 5.28294 -0.007412 -0.002056 -0.005423 7.40067 5.16734 5.90881 0.008796 0.001337 0.007838 2.26927 15.23213 9.27373 -0.028459 -0.003197 0.035830 2.81551 1.72825 9.76911 -0.007884 -0.022374 0.004326 6.87496 11.30881 10.06359 -0.017014 -0.002039 -0.005203 7.20960 5.66723 8.44060 -0.022215 0.006633 0.001108 0.50688 11.12101 6.15952 0.014375 0.008404 0.005902 0.73875 5.14225 6.08818 -0.006811 0.006641 0.004698 3.24453 7.40353 2.78485 -0.000666 0.008119 -0.003892 4.54131 4.46575 1.09364 0.012594 0.012524 -0.005359 3.47973 11.90466 1.91498 -0.019724 0.002657 -0.027301 8.57995 4.69402 1.45642 0.016271 0.001173 -0.006356 8.59541 9.86326 1.43219 0.034597 0.018448 0.024096 1.35014 5.32808 1.85143 0.017819 0.002996 0.002132 0.55931 11.72915 1.29078 0.009375 0.002921 0.000237 9.30656 7.02086 1.69987 0.021639 0.001652 0.005912 1.37438 9.50599 1.89395 0.001680 0.018347 0.020323 4.17056 2.02286 0.77505 0.020654 0.023765 -0.024305 3.61755 14.26191 1.77271 -0.000621 -0.010527 0.028652 6.28278 2.97307 1.68707 0.014394 -0.018024 -0.000856 5.73597 12.94703 1.77303 -0.014470 0.022278 -0.013410 9.26521 5.53220 3.63229 0.008776 0.002105 -0.028150 0.03000 10.74848 3.45768 0.024978 -0.016343 -0.065215 4.22891 2.94417 3.02765 0.003988 0.007605 0.027219 4.39476 13.15699 3.79916 -0.013173 0.006555 0.004846 8.32118 1.43537 0.20985 0.005764 -0.011853 -0.001706 4.81636 -1.51831 9.97175 0.023842 0.009458 -0.008373 0.77757 2.90437 4.26458 0.007660 -0.024710 -0.021202 1.05866 13.40164 3.99023 0.001690 0.001160 -0.000970 6.86763 6.69376 0.34652 0.020602 0.002308 0.004567 5.12132 8.77068 0.56304 0.001707 -0.011724 0.003068 1.44348 0.83133 -0.13420 0.000630 -0.003123 -0.000843 1.02091 14.39210 0.27546 -0.017612 -0.012515 0.016234 7.46969 2.84871 4.12435 0.004680 -0.017086 0.024917 7.71502 13.38213 3.60882 0.008499 0.053535 0.032675 5.08534 0.19142 7.95986 -0.031224 0.000124 0.003514 -0.27765 7.51801 8.34573 0.011093 -0.000460 0.003614 0.55063 6.26427 8.90866 -0.006595 -0.039188 0.006054 3.71804 7.87313 0.06305 -0.016540 -0.007226 -0.000472 3.18595 6.39006 -0.15840 -0.002142 0.015696 0.008097 6.65893 10.65774 4.66345 0.000142 0.005475 0.012513 6.71799 5.51317 5.29320 -0.012764 0.005060 0.003272 7.52854 10.34163 5.96116 -0.004887 0.011345 0.002887 7.26938 5.44810 6.87833 0.008434 0.001890 -0.002137 2.46223 14.99558 8.32254 -0.002147 -0.003103 -0.035765 2.59996 0.74588 9.60762 0.007693 0.027762 0.008515 1.31658 14.97980 9.34898 0.014450 0.010331 -0.003948 3.78426 1.81460 9.80488 -0.009031 -0.002441 -0.005339 7.73610 11.39236 9.57012 0.008912 0.003268 0.001411 7.93700 5.08288 8.75705 0.006576 -0.005372 -0.002168 6.40454 10.50795 9.68392 0.005381 0.001154 0.002412 6.37445 5.29331 8.82059 0.001457 -0.007734 0.004969 0.24170 10.17183 6.19251 -0.006315 0.003639 -0.000025 0.85304 6.10378 5.90544 0.001262 -0.017600 -0.002288 0.26796 11.44718 7.07335 0.004462 0.005431 -0.011126 1.22026 4.97734 6.93526 -0.001402 -0.001553 -0.000771 3.69708 8.19112 3.19339 -0.005822 -0.023585 0.007600 4.00692 6.79176 2.64010 -0.001299 -0.008570 0.007516 7.66230 1.88034 0.78623 -0.003340 -0.002424 -0.003903 7.82705 1.20368 -0.59262 -0.004853 0.012096 -0.025133 5.04496 -0.81521 9.27797 0.000627 0.001242 -0.001346 3.82429 -1.50070 9.97313 -0.023245 0.001167 0.004070 1.40866 2.58446 4.96534 -0.005883 -0.001188 -0.003220 1.73889 13.64098 4.68350 0.000295 -0.011723 -0.018657 0.58899 2.09219 3.71916 0.002375 0.018274 0.019541 0.74764 14.33376 3.70275 0.000515 -0.023557 -0.005356 6.25274 7.47767 0.39639 -0.003793 0.017209 -0.004246 5.15801 9.06686 1.51935 0.011219 0.003422 0.015499 7.75968 7.03315 0.60520 -0.009458 -0.008070 -0.000097 5.35770 9.56833 0.05532 -0.002491 0.008921 -0.005562 0.61077 1.27099 0.16130 -0.009769 -0.008080 0.000434 0.05823 14.32164 0.16725 0.013273 -0.000903 -0.003320 2.20776 1.29927 0.26040 0.005461 -0.004429 -0.001651 1.25814 15.39416 0.16526 0.004162 0.015981 -0.002527 7.37753 1.89900 4.39626 -0.005647 0.008469 -0.010802 7.53151 14.30826 3.88883 -0.000442 -0.033485 -0.010387 7.02844 2.90549 3.23236 -0.012229 0.008086 -0.013754 7.03990 13.16587 2.90076 -0.016177 -0.009853 -0.014599 5.89059 0.02422 7.41933 0.009083 -0.005070 -0.012384 4.35125 -0.10326 7.36571 0.011693 0.006879 0.006657 ----------------------------------------------------------------------------------- total drift: 0.086744 -0.022914 -0.084452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7073468136 eV energy without entropy= -680.7073468136 energy(sigma->0) = -680.70734681 d Force = 0.1158949E-03[ 0.213E-04, 0.210E-03] d Energy = 0.1262118E-03-0.103E-04 d Force = 0.7727109E+00[ 0.774E+00, 0.772E+00] d Ewald = 0.7727113E+00-0.397E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3489687E-03 (-0.4539918E-01) number of electron 560.0000094 magnetization augmentation part 34.7832068 magnetization free energy = -0.671156957612E+03 energy without entropy= -0.671156957612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9713370E-03 (-0.1103680E-02) number of electron 560.0000094 magnetization augmentation part 34.7832023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.671157928949E+03 energy without entropy= -0.671157928949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5229293E-04 (-0.2797964E-04) number of electron 560.0000094 magnetization augmentation part 34.7832023 magnetization free energy = -0.671157876657E+03 energy without entropy= -0.671157876657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0807 2 -39.1660 3 -38.4778 4 -38.8547 5 -38.4883 6 -38.6790 7 -38.8010 8 -38.6556 9 -42.9393 10 -42.7160 11 -43.1306 12 -43.4461 13 -43.6873 14 -43.5696 15 -43.4199 16 -43.3861 17 -98.3527 18 -98.3378 19 -98.3201 20 -98.6245 21 -98.9715 22 -98.3385 23 -98.0082 24 -97.8184 25 -97.5494 26 -96.9969 27 -96.8289 28 -97.4459 29 -96.8336 30 -96.5777 31 -97.6577 32 -97.2222 33 -78.1664 34 -77.9991 35 -77.8715 36 -78.0916 37 -78.2312 38 -77.7453 39 -77.6670 40 -77.9591 41 -77.6700 42 -78.3973 43 -78.1136 44 -78.5760 45 -78.0326 46 -78.0701 47 -77.7095 48 -78.0389 49 -79.5576 50 -79.6215 51 -78.9533 52 -78.5591 53 -78.7520 54 -79.1861 55 -78.7913 56 -78.3283 57 -78.7320 58 -78.9772 59 -79.5165 60 -77.7292 61 -77.5168 62 -78.6551 63 -77.5057 64 -78.4291 65 -78.0572 66 -78.6751 67 -78.1085 68 -77.4305 69 -77.5058 70 -77.9370 71 -77.4155 72 -78.5705 73 -78.0191 74 -77.5434 75 -77.3732 76 -77.8619 77 -78.9652 78 -78.6768 79 -79.1574 80 -79.1457 81 -79.5278 82 -77.8831 83 -78.4877 84 -78.5113 85 -78.6325 86 -78.8228 87 -42.5144 88 -43.2375 89 -42.6931 90 -43.3702 91 -42.3827 92 -42.3889 93 -42.2856 94 -41.4697 95 -41.9399 96 -41.9014 97 -42.0918 98 -43.0961 99 -42.0576 100 -41.9620 101 -41.8722 102 -41.7095 103 -42.3375 104 -42.5668 105 -41.8576 106 -42.4520 107 -42.7191 108 -43.0433 109 -41.4818 110 -42.0288 111 -41.9149 112 -42.3433 113 -42.1642 114 -42.3955 115 -41.9202 116 -41.9032 117 -42.3521 118 -42.4452 119 -42.6071 120 -43.3082 121 -41.2682 122 -42.5745 123 -41.5441 124 -40.7861 125 -41.9494 126 -42.2123 127 -41.7362 128 -41.6062 129 -42.3951 130 -42.2891 E-fermi : -3.4974 XC(G=0): -4.1702 alpha+bet : -3.3226 Fermi energy: -3.4973630066 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8896 2.00000 2 -31.8140 2.00000 3 -31.5806 2.00000 4 -31.5353 2.00000 5 -31.3917 2.00000 6 -31.3897 2.00000 7 -31.2299 2.00000 8 -31.2261 2.00000 9 -27.3960 2.00000 10 -27.0089 2.00000 11 -26.7814 2.00000 12 -26.6921 2.00000 13 -26.6715 2.00000 14 -26.6635 2.00000 15 -26.3081 2.00000 16 -26.2427 2.00000 17 -24.3926 2.00000 18 -24.1382 2.00000 19 -24.1160 2.00000 20 -24.0337 2.00000 21 -23.9010 2.00000 22 -23.7210 2.00000 23 -23.7092 2.00000 24 -23.6744 2.00000 25 -23.6704 2.00000 26 -23.6182 2.00000 27 -23.4244 2.00000 28 -23.4236 2.00000 29 -23.3846 2.00000 30 -23.3775 2.00000 31 -23.3445 2.00000 32 -23.3284 2.00000 33 -23.1895 2.00000 34 -23.1770 2.00000 35 -23.1493 2.00000 36 -23.1310 2.00000 37 -23.1192 2.00000 38 -22.9253 2.00000 39 -22.9103 2.00000 40 -22.8861 2.00000 41 -22.8039 2.00000 42 -22.7749 2.00000 43 -22.6576 2.00000 44 -22.6319 2.00000 45 -22.6103 2.00000 46 -22.5792 2.00000 47 -22.5396 2.00000 48 -22.5086 2.00000 49 -22.4706 2.00000 50 -22.4633 2.00000 51 -22.4557 2.00000 52 -22.4315 2.00000 53 -22.4134 2.00000 54 -22.4115 2.00000 55 -22.3261 2.00000 56 -22.3178 2.00000 57 -22.2978 2.00000 58 -22.2680 2.00000 59 -22.1795 2.00000 60 -22.0229 2.00000 61 -21.8633 2.00000 62 -21.7567 2.00000 63 -17.3618 2.00000 64 -17.1854 2.00000 65 -17.1335 2.00000 66 -16.8997 2.00000 67 -16.6716 2.00000 68 -16.4435 2.00000 69 -16.4235 2.00000 70 -16.2386 2.00000 71 -15.4554 2.00000 72 -15.3841 2.00000 73 -15.3540 2.00000 74 -15.3370 2.00000 75 -15.3174 2.00000 76 -15.2531 2.00000 77 -15.1221 2.00000 78 -15.0985 2.00000 79 -15.0968 2.00000 80 -15.0827 2.00000 81 -15.0538 2.00000 82 -15.0241 2.00000 83 -14.9693 2.00000 84 -14.9327 2.00000 85 -14.9046 2.00000 86 -14.8828 2.00000 87 -14.8641 2.00000 88 -14.8572 2.00000 89 -14.8324 2.00000 90 -14.7798 2.00000 91 -14.7575 2.00000 92 -14.7458 2.00000 93 -14.7109 2.00000 94 -14.6875 2.00000 95 -13.0586 2.00000 96 -12.9348 2.00000 97 -12.6457 2.00000 98 -12.6413 2.00000 99 -12.5297 2.00000 100 -12.3706 2.00000 101 -12.1748 2.00000 102 -12.1197 2.00000 103 -12.0097 2.00000 104 -11.8076 2.00000 105 -11.7969 2.00000 106 -11.7672 2.00000 107 -11.7222 2.00000 108 -11.6619 2.00000 109 -11.5862 2.00000 110 -11.5670 2.00000 111 -11.4408 2.00000 112 -11.3910 2.00000 113 -11.2807 2.00000 114 -11.2576 2.00000 115 -11.1766 2.00000 116 -11.0727 2.00000 117 -11.0321 2.00000 118 -11.0235 2.00000 119 -10.9830 2.00000 120 -10.9482 2.00000 121 -10.9297 2.00000 122 -10.8119 2.00000 123 -10.7814 2.00000 124 -10.6178 2.00000 125 -10.5256 2.00000 126 -10.4773 2.00000 127 -10.3565 2.00000 128 -10.3341 2.00000 129 -10.2912 2.00000 130 -10.2407 2.00000 131 -10.1587 2.00000 132 -10.0718 2.00000 133 -10.0555 2.00000 134 -9.9878 2.00000 135 -9.9599 2.00000 136 -9.8410 2.00000 137 -9.7929 2.00000 138 -9.6943 2.00000 139 -9.6466 2.00000 140 -9.5776 2.00000 141 -9.4690 2.00000 142 -9.4488 2.00000 143 -9.3866 2.00000 144 -9.3595 2.00000 145 -9.3245 2.00000 146 -9.2979 2.00000 147 -9.2851 2.00000 148 -9.2521 2.00000 149 -9.1544 2.00000 150 -9.1028 2.00000 151 -9.0765 2.00000 152 -9.0620 2.00000 153 -9.0113 2.00000 154 -8.9361 2.00000 155 -8.8637 2.00000 156 -8.8602 2.00000 157 -8.7452 2.00000 158 -8.5476 2.00000 159 -8.5440 2.00000 160 -8.4702 2.00000 161 -8.2988 2.00000 162 -8.1990 2.00000 163 -8.1811 2.00000 164 -8.1024 2.00000 165 -8.0972 2.00000 166 -7.8412 2.00000 167 -7.7708 2.00000 168 -7.6877 2.00000 169 -7.5283 2.00000 170 -7.5066 2.00000 171 -7.4153 2.00000 172 -7.2522 2.00000 173 -7.1762 2.00000 174 -7.1572 2.00000 175 -7.1020 2.00000 176 -7.0679 2.00000 177 -7.0340 2.00000 178 -6.9970 2.00000 179 -6.9941 2.00000 180 -6.9289 2.00000 181 -6.8919 2.00000 182 -6.8856 2.00000 183 -6.8547 2.00000 184 -6.8276 2.00000 185 -6.7690 2.00000 186 -6.7345 2.00000 187 -6.7136 2.00000 188 -6.7076 2.00000 189 -6.6575 2.00000 190 -6.6338 2.00000 191 -6.6113 2.00000 192 -6.5742 2.00000 193 -6.5327 2.00000 194 -6.5111 2.00000 195 -6.4925 2.00000 196 -6.4757 2.00000 197 -6.4489 2.00000 198 -6.3869 2.00000 199 -6.3743 2.00000 200 -6.3629 2.00000 201 -6.3406 2.00000 202 -6.3079 2.00000 203 -6.2828 2.00000 204 -6.2460 2.00000 205 -6.2267 2.00000 206 -6.2248 2.00000 207 -6.1913 2.00000 208 -6.1652 2.00000 209 -6.1522 2.00000 210 -6.0966 2.00000 211 -6.0690 2.00000 212 -6.0179 2.00000 213 -6.0047 2.00000 214 -5.9956 2.00000 215 -5.9665 2.00000 216 -5.9537 2.00000 217 -5.9165 2.00000 218 -5.8887 2.00000 219 -5.7713 2.00000 220 -5.7423 2.00000 221 -5.7070 2.00000 222 -5.6892 2.00000 223 -5.6728 2.00000 224 -5.6688 2.00000 225 -5.6503 2.00000 226 -5.6321 2.00000 227 -5.6053 2.00000 228 -5.5810 2.00000 229 -5.5495 2.00000 230 -5.5128 2.00000 231 -5.4781 2.00000 232 -5.4591 2.00000 233 -5.4110 2.00000 234 -5.3177 2.00000 235 -5.2847 2.00000 236 -5.2447 2.00000 237 -5.2022 2.00000 238 -5.1757 2.00000 239 -5.1628 2.00000 240 -5.1350 2.00000 241 -5.1189 2.00000 242 -5.0603 2.00000 243 -4.9587 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0.515E+02 -.340E+01 0.134E+02 -.249E-12 0.217E-12 0.534E-11 -.513E+02 0.354E+01 -.135E+02 -.151E+00 -.133E+00 -.200E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22738 8.27052 3.86107 0.004270 0.002006 0.000115 5.33815 7.89034 6.44757 0.003975 -0.001311 0.003453 5.62417 13.12097 5.98915 -0.002511 0.004128 0.004042 5.74249 2.86165 6.62526 0.002103 0.002178 -0.000073 0.07904 0.04564 6.20239 -0.002214 0.016025 0.004695 3.77860 0.21882 3.59706 -0.006541 0.012326 0.006196 2.87127 4.85336 4.23476 0.003470 -0.000064 0.003740 2.74296 10.92700 4.48908 -0.006479 0.002869 -0.003188 8.97334 12.22142 4.74832 0.002087 -0.006124 -0.002947 8.86891 4.02699 5.09983 0.002118 -0.004076 0.001676 1.89015 13.15678 1.53495 0.007005 0.005506 0.021107 1.74590 2.88273 8.54647 0.001364 -0.009307 0.009318 1.67402 7.59675 1.52746 -0.012470 0.019212 -0.016091 2.21194 8.10254 8.08741 -0.002048 -0.004431 0.000780 6.54921 4.97554 1.37628 -0.010924 -0.005670 -0.000974 5.74105 12.85470 9.48201 0.005467 0.004272 -0.005967 8.49977 13.43928 7.89872 -0.034500 0.012385 -0.019103 8.74742 2.63884 8.17816 0.016422 -0.048069 -0.027112 4.17026 10.49300 8.16085 -0.001680 -0.006591 0.015489 3.75573 5.35337 8.11929 0.013588 0.014718 -0.002038 -0.07579 5.57987 2.16907 0.001150 0.022842 -0.002839 0.19906 10.46062 1.98321 -0.042252 0.003841 0.044003 4.72459 3.05296 1.63800 0.002240 -0.005413 -0.039255 4.38150 13.06027 2.32138 0.013577 0.002748 0.024657 2.03012 7.96810 5.71910 0.001202 0.000866 0.002174 8.28506 8.66877 6.93370 -0.003245 -0.000751 0.010650 2.84130 14.53240 6.31877 -0.007274 0.001940 -0.006799 2.69758 2.12129 6.42348 -0.001515 0.002429 0.006544 6.62172 0.04224 5.14987 -0.001547 0.009321 -0.001707 0.58314 0.09859 3.12126 -0.007735 -0.005546 0.001944 5.90022 6.04601 3.47356 0.001256 -0.000250 0.001673 5.32058 9.47792 3.57002 0.000350 0.002413 0.002414 4.21825 11.87763 8.75111 0.000982 -0.000808 0.003953 4.69205 4.63748 8.99167 0.008739 -0.007846 0.004616 8.92016 12.09800 8.38841 0.013239 0.001009 -0.004388 9.43642 3.91062 8.65069 -0.006584 0.005862 0.008051 7.03252 13.64388 8.24972 0.012832 -0.000658 0.005409 7.44239 2.44353 8.78125 -0.008515 -0.006928 -0.003042 9.27881 14.53188 8.47613 0.000971 -0.000589 0.001450 0.15165 1.56883 8.51313 -0.000262 0.024157 -0.013975 5.22628 9.64318 8.75842 0.026460 -0.007012 -0.005331 3.63579 6.80254 8.50852 0.008321 0.000444 0.005637 2.81897 9.90750 8.48144 -0.015642 0.013740 0.004807 2.36456 4.76249 8.30075 -0.024260 -0.012079 0.006954 8.58337 13.48186 6.39613 0.008671 0.010511 0.008078 8.63306 2.69148 6.67544 0.001044 -0.005963 0.010535 4.34025 10.58643 6.69468 -0.001188 0.005656 -0.000249 4.16075 5.27829 6.69773 0.008898 -0.008421 -0.023674 0.56201 7.23538 8.80816 0.006372 0.019697 0.008086 2.89384 7.31834 -0.06943 -0.000612 -0.037855 0.005034 7.33154 11.04450 5.28385 -0.010645 -0.007358 0.000188 7.40095 5.16772 5.90891 0.008333 0.001689 -0.000510 2.26924 15.23158 9.27420 -0.023185 -0.002982 0.008934 2.81590 1.72762 9.76949 -0.000838 0.009563 0.000938 6.87469 11.30909 10.06331 -0.018129 -0.004161 -0.005442 7.20976 5.66744 8.44045 -0.023376 -0.010379 0.011486 0.50667 11.12158 6.15928 0.015365 -0.001449 0.008900 0.73865 5.14214 6.08796 -0.002788 0.005348 0.006120 3.24496 7.40295 2.78543 -0.020847 0.004497 -0.010363 4.54152 4.46662 1.09250 0.021595 -0.003122 -0.004908 3.47994 11.90514 1.91424 -0.016698 -0.007287 -0.029125 8.58017 4.69427 1.45618 0.009713 -0.002659 -0.000487 8.59543 9.86303 1.43306 0.007751 0.003924 0.003564 1.35030 5.32829 1.85142 0.002803 -0.000066 0.007400 0.55932 11.72885 1.29036 -0.006486 -0.019553 0.015861 9.30699 7.02130 1.70041 0.012739 -0.009862 0.007138 1.37410 9.50640 1.89538 0.023539 -0.009488 0.003757 4.17125 2.02317 0.77275 0.013729 0.032553 -0.013524 3.61676 14.26219 1.77539 -0.003064 -0.002735 0.018293 6.28288 2.97271 1.68683 0.003958 -0.009842 0.002667 5.73573 12.94890 1.77210 -0.006745 0.013062 -0.008233 9.26530 5.53202 3.63225 0.000851 -0.003357 -0.013685 0.02983 10.74741 3.45773 0.018898 -0.001515 -0.052809 4.22801 2.94471 3.02646 0.017885 0.001235 0.013461 4.39518 13.15551 3.79959 -0.001912 0.014738 -0.004778 8.32080 1.43423 0.20894 0.017056 -0.012783 -0.012059 4.81647 -1.51838 9.97163 0.007132 0.019548 -0.013946 0.77759 2.90364 4.26439 0.000740 -0.014834 -0.017137 1.05881 13.40099 3.98764 0.015426 -0.002625 0.015759 6.86784 6.69481 0.34613 -0.010962 -0.010999 0.006413 5.12104 8.77000 0.56345 0.006612 0.006723 0.019761 1.44364 0.83011 -0.13394 -0.016557 0.002823 0.003932 1.02106 14.39142 0.27646 -0.009119 -0.011677 0.016870 7.46898 2.84873 4.12425 0.003849 -0.003342 0.020448 7.71478 13.38273 3.60898 0.007168 0.029125 0.023414 5.08502 0.19166 7.95983 -0.009706 -0.003499 -0.017077 -0.27690 7.51856 8.34554 0.009909 -0.003893 0.004348 0.55093 6.26387 8.90884 -0.007994 -0.022243 0.003065 3.71881 7.87141 0.06414 -0.004821 0.001935 -0.000083 3.18589 6.38877 -0.15760 -0.002100 0.019549 0.008674 6.65861 10.65779 4.66458 0.000670 0.006124 0.011587 6.71774 5.51293 5.29338 -0.010568 0.003770 0.005747 7.52847 10.34224 5.96216 -0.005126 0.013397 0.000134 7.26965 5.44811 6.87839 0.007082 0.003334 0.002711 2.46223 14.99623 8.32219 -0.004905 -0.000884 -0.017476 2.59968 0.74647 9.60822 0.003151 -0.001945 0.004794 1.31663 14.97954 9.34865 0.006565 0.007665 -0.001631 3.78483 1.81339 9.80395 -0.012510 -0.003080 -0.005093 7.73596 11.39298 9.57022 0.009171 0.001503 0.001093 7.93726 5.08300 8.75731 -0.001976 0.003124 -0.006574 6.40446 10.50811 9.68352 0.005791 0.002096 0.001776 6.37437 5.29329 8.82082 0.013504 -0.001770 -0.002277 0.24099 10.17227 6.19328 -0.003050 0.012978 -0.002963 0.85316 6.10373 5.90532 0.001429 -0.020053 -0.001371 0.26837 11.44802 7.07308 0.005143 0.007154 -0.009620 1.22002 4.97707 6.93509 -0.002222 -0.001243 -0.001786 3.69747 8.18981 3.19450 0.000308 -0.012959 0.011816 4.00667 6.79075 2.64070 0.007310 -0.013186 0.004987 7.66254 1.87957 0.78513 -0.013901 0.004223 0.005646 7.82758 1.20669 -0.59527 -0.004329 0.011400 -0.023481 5.04509 -0.81484 9.27787 -0.002090 -0.006931 0.004740 3.82390 -1.50054 9.97314 -0.004352 0.000238 0.002603 1.40819 2.58404 4.96545 -0.001173 -0.004177 0.000410 1.73966 13.64030 4.68109 -0.012540 -0.016197 -0.031864 0.58843 2.09149 3.71956 0.002024 0.010282 0.014194 0.74734 14.33319 3.70144 -0.002227 -0.017632 -0.007014 6.25259 7.47856 0.39633 -0.003002 0.015345 -0.004278 5.15799 9.06651 1.52031 0.010198 -0.004788 -0.003862 7.75903 7.03401 0.60527 0.017024 0.001699 0.006365 5.35697 9.56818 0.05593 -0.005284 -0.000020 -0.002279 0.61054 1.27025 0.16116 0.005132 -0.016040 -0.004870 0.05867 14.32034 0.16715 0.008260 -0.000217 -0.004504 2.20794 1.29868 0.25984 0.005479 -0.004744 -0.001347 1.25833 15.39362 0.16564 0.002307 0.011114 -0.001139 7.37725 1.89921 4.39565 -0.006755 -0.004601 -0.006678 7.53147 14.30825 3.88925 -0.006115 -0.013204 -0.006188 7.02774 2.90581 3.23219 -0.012076 0.007284 -0.013300 7.03987 13.16632 2.90056 -0.011960 -0.006298 -0.009647 5.89021 0.02396 7.41859 -0.003770 -0.001996 -0.002987 4.35073 -0.10300 7.36585 0.012132 0.007297 0.007869 ----------------------------------------------------------------------------------- total drift: 0.083036 0.004108 -0.078139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7083412040 eV energy without entropy= -680.7083412040 energy(sigma->0) = -680.70834120 d Force = 0.9505701E-03[ 0.548E-03, 0.135E-02] d Energy = 0.9943904E-03-0.438E-04 d Force = 0.7045556E+00[ 0.710E+00, 0.700E+00] d Ewald = 0.7045545E+00 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000994 1 .order -0.000951 -0.001353 -0.000548 (g-gl).g = 0.394E-02 g.g = 0.387E-02 gl.gl = 0.402E-02 g(Force) = 0.387E-02 g(Stress)= 0.000E+00 ortho = 0.134E-03 gamma = 0.97851 trial = 0.33850 opt step = 0.56870 (harmonic = 0.56870) maximal distance =0.00504656 next E = -680.708484 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3255341E-04 (-0.2067619E-01) number of electron 560.0000092 magnetization augmentation part 34.7834507 magnetization free energy = -0.671157896396E+03 energy without entropy= -0.671157896396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3953865E-03 (-0.4767769E-03) number of electron 560.0000092 magnetization augmentation part 34.7834100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 free energy = -0.671158291783E+03 energy without entropy= -0.671158291783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2069125E-04 (-0.1502214E-04) number of electron 560.0000092 magnetization augmentation part 34.7834100 magnetization free energy = -0.671158271091E+03 energy without entropy= -0.671158271091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0812 2 -39.1666 3 -38.4764 4 -38.8570 5 -38.4876 6 -38.6794 7 -38.8019 8 -38.6556 9 -42.9406 10 -42.7193 11 -43.1253 12 -43.4451 13 -43.6888 14 -43.5718 15 -43.4219 16 -43.3814 17 -98.3513 18 -98.3382 19 -98.3196 20 -98.6248 21 -98.9733 22 -98.3361 23 -98.0106 24 -97.8165 25 -97.5504 26 -96.9984 27 -96.8293 28 -97.4468 29 -96.8339 30 -96.5773 31 -97.6584 32 -97.2229 33 -78.1609 34 -77.9991 35 -77.8719 36 -78.0927 37 -78.2274 38 -77.7508 39 -77.6670 40 -77.9532 41 -77.6674 42 -78.3960 43 -78.1181 44 -78.5768 45 -78.0323 46 -78.0721 47 -77.7118 48 -78.0411 49 -79.5574 50 -79.6218 51 -78.9535 52 -78.5609 53 -78.7496 54 -79.1874 55 -78.7908 56 -78.3288 57 -78.7334 58 -78.9796 59 -79.5164 60 -77.7298 61 -77.5148 62 -78.6584 63 -77.5081 64 -78.4279 65 -78.0516 66 -78.6741 67 -78.1089 68 -77.4344 69 -77.5018 70 -77.9375 71 -77.4165 72 -78.5762 73 -78.0156 74 -77.5448 75 -77.3709 76 -77.8632 77 -78.9619 78 -78.6788 79 -79.1597 80 -79.1459 81 -79.5277 82 -77.8843 83 -78.4842 84 -78.5134 85 -78.6328 86 -78.8233 87 -42.5141 88 -43.2349 89 -42.6955 90 -43.3687 91 -42.3830 92 -42.3899 93 -42.2856 94 -41.4719 95 -41.9352 96 -41.9089 97 -42.0914 98 -43.0963 99 -42.0582 100 -41.9617 101 -41.8711 102 -41.7065 103 -42.3363 104 -42.5685 105 -41.8601 106 -42.4547 107 -42.7219 108 -43.0448 109 -41.4862 110 -42.0288 111 -41.9110 112 -42.3367 113 -42.1674 114 -42.3954 115 -41.9230 116 -41.9056 117 -42.3504 118 -42.4406 119 -42.6125 120 -43.3068 121 -41.2664 122 -42.5726 123 -41.5458 124 -40.7827 125 -41.9538 126 -42.2161 127 -41.7368 128 -41.6060 129 -42.3922 130 -42.2895 E-fermi : -3.4986 XC(G=0): -4.1728 alpha+bet : -3.3226 Fermi energy: -3.4985746658 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8902 2.00000 2 -31.8145 2.00000 3 -31.5829 2.00000 4 -31.5362 2.00000 5 -31.3921 2.00000 6 -31.3896 2.00000 7 -31.2286 2.00000 8 -31.2254 2.00000 9 -27.3975 2.00000 10 -27.0098 2.00000 11 -26.7837 2.00000 12 -26.6930 2.00000 13 -26.6721 2.00000 14 -26.6643 2.00000 15 -26.3063 2.00000 16 -26.2415 2.00000 17 -24.3929 2.00000 18 -24.1392 2.00000 19 -24.1145 2.00000 20 -24.0335 2.00000 21 -23.9011 2.00000 22 -23.7202 2.00000 23 -23.7111 2.00000 24 -23.6758 2.00000 25 -23.6711 2.00000 26 -23.6187 2.00000 27 -23.4248 2.00000 28 -23.4241 2.00000 29 -23.3853 2.00000 30 -23.3788 2.00000 31 -23.3469 2.00000 32 -23.3267 2.00000 33 -23.1906 2.00000 34 -23.1834 2.00000 35 -23.1466 2.00000 36 -23.1285 2.00000 37 -23.1216 2.00000 38 -22.9247 2.00000 39 -22.9072 2.00000 40 -22.8879 2.00000 41 -22.8059 2.00000 42 -22.7767 2.00000 43 -22.6590 2.00000 44 -22.6303 2.00000 45 -22.6064 2.00000 46 -22.5795 2.00000 47 -22.5370 2.00000 48 -22.5123 2.00000 49 -22.4724 2.00000 50 -22.4642 2.00000 51 -22.4593 2.00000 52 -22.4376 2.00000 53 -22.4125 2.00000 54 -22.4108 2.00000 55 -22.3252 2.00000 56 -22.3147 2.00000 57 -22.2975 2.00000 58 -22.2682 2.00000 59 -22.1805 2.00000 60 -22.0212 2.00000 61 -21.8622 2.00000 62 -21.7537 2.00000 63 -17.3624 2.00000 64 -17.1863 2.00000 65 -17.1345 2.00000 66 -16.9003 2.00000 67 -16.6730 2.00000 68 -16.4436 2.00000 69 -16.4239 2.00000 70 -16.2384 2.00000 71 -15.4560 2.00000 72 -15.3847 2.00000 73 -15.3545 2.00000 74 -15.3374 2.00000 75 -15.3180 2.00000 76 -15.2537 2.00000 77 -15.1232 2.00000 78 -15.1006 2.00000 79 -15.0985 2.00000 80 -15.0849 2.00000 81 -15.0552 2.00000 82 -15.0250 2.00000 83 -14.9693 2.00000 84 -14.9324 2.00000 85 -14.9049 2.00000 86 -14.8830 2.00000 87 -14.8643 2.00000 88 -14.8573 2.00000 89 -14.8312 2.00000 90 -14.7791 2.00000 91 -14.7566 2.00000 92 -14.7447 2.00000 93 -14.7101 2.00000 94 -14.6867 2.00000 95 -13.0605 2.00000 96 -12.9348 2.00000 97 -12.6429 2.00000 98 -12.6392 2.00000 99 -12.5290 2.00000 100 -12.3707 2.00000 101 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22752 8.27018 3.86155 0.005491 0.001400 0.001485 5.33846 7.89051 6.44805 0.005065 -0.002195 0.003898 5.62354 13.12128 5.98965 -0.003583 0.003996 0.003711 5.74250 2.86150 6.62558 0.002093 0.001456 0.000471 0.07862 0.04595 6.20238 -0.002372 0.016220 0.003623 3.77834 0.21934 3.59721 -0.008689 0.012098 0.006980 2.87127 4.85306 4.23481 0.003267 -0.001587 0.003434 2.74261 10.92636 4.48839 -0.006182 0.001262 -0.004194 8.97311 12.22164 4.74859 0.002035 -0.008826 -0.007480 8.86872 4.02706 5.09953 0.002793 -0.006536 0.003783 1.88954 13.15658 1.53618 0.014422 0.006391 0.023709 1.74608 2.88267 8.54640 0.002351 -0.011772 0.010655 1.67389 7.59650 1.52723 -0.008046 0.023571 -0.012287 2.21230 8.10265 8.08764 -0.000296 -0.008796 0.001732 6.54918 4.97569 1.37579 -0.011532 -0.007127 -0.001032 5.74102 12.85480 9.48198 0.004110 0.004516 -0.006328 8.50000 13.43964 7.89876 -0.055910 0.015729 -0.022957 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----------------------------------------------------------------------------------- total drift: 0.073861 0.014250 -0.019298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7085442906 eV energy without entropy= -680.7085442906 energy(sigma->0) = -680.70854429 d Force = 0.1826652E-03[-0.720E-05, 0.373E-03] d Energy = 0.2030865E-03-0.204E-04 d Force = 0.4848712E+00[ 0.487E+00, 0.483E+00] d Ewald = 0.4848713E+00-0.617E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1230864E-03 (-0.5115980E-01) number of electron 560.0000088 magnetization augmentation part 34.7836376 magnetization free energy = -0.671158414869E+03 energy without entropy= -0.671158414869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1097015E-02 (-0.1270747E-02) number of electron 560.0000088 magnetization augmentation part 34.7839416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 0.9848 free energy = -0.671159511884E+03 energy without entropy= -0.671159511884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5965102E-04 (-0.3531019E-04) number of electron 560.0000088 magnetization augmentation part 34.7839416 magnetization free energy = -0.671159452233E+03 energy without entropy= -0.671159452233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0823 2 -39.1665 3 -38.4769 4 -38.8580 5 -38.4881 6 -38.6799 7 -38.8018 8 -38.6561 9 -42.9458 10 -42.7218 11 -43.1210 12 -43.4444 13 -43.6885 14 -43.5734 15 -43.4229 16 -43.3806 17 -98.3508 18 -98.3389 19 -98.3194 20 -98.6245 21 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-42.5749 105 -41.8643 106 -42.4571 107 -42.7187 108 -43.0359 109 -41.4765 110 -42.0258 111 -41.9171 112 -42.3326 113 -42.1678 114 -42.4143 115 -41.9321 116 -41.9093 117 -42.3462 118 -42.4455 119 -42.6053 120 -43.3062 121 -41.2745 122 -42.5715 123 -41.5449 124 -40.7749 125 -41.9552 126 -42.2260 127 -41.7284 128 -41.5991 129 -42.3935 130 -42.2978 E-fermi : -3.4996 XC(G=0): -4.1746 alpha+bet : -3.3226 Fermi energy: -3.4995966940 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8902 2.00000 2 -31.8155 2.00000 3 -31.5839 2.00000 4 -31.5362 2.00000 5 -31.3927 2.00000 6 -31.3901 2.00000 7 -31.2291 2.00000 8 -31.2259 2.00000 9 -27.3996 2.00000 10 -27.0049 2.00000 11 -26.7870 2.00000 12 -26.6944 2.00000 13 -26.6711 2.00000 14 -26.6689 2.00000 15 -26.3069 2.00000 16 -26.2402 2.00000 17 -24.3945 2.00000 18 -24.1348 2.00000 19 -24.1105 2.00000 20 -24.0352 2.00000 21 -23.9031 2.00000 22 -23.7226 2.00000 23 -23.7139 2.00000 24 -23.6859 2.00000 25 -23.6683 2.00000 26 -23.6244 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102102.14029101107.96824************ 701.85216 -80.99008 617.23925 Hartree111130.83524110338.60100************ 431.42582 -69.03712 314.97781 E(xc) -2505.82587 -2506.47903 -2507.38271 0.82630 0.54453 2.01314 Local ************************206973.76111 -1098.30289 170.72929 -854.14089 n-local -668.49643 -677.58776 -681.45222 5.84644 -1.25515 1.20918 augment 154.13547 156.73110 165.08181 -1.99620 -0.93027 -4.65072 Kinetic 10167.27855 10218.53265 10312.40214 -42.35937 -18.97189 -76.52724 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.11957 -10.87079 -8.20267 0.27387 0.24313 0.52283 ------------------------------------------------------------------------------------- Total -5.18375 -3.75964 -3.36180 -2.43388 0.33244 0.64336 in kB -2.34232 -1.69882 -1.51906 -1.09977 0.15022 0.29071 external pressure = -1.85 kB Pullay stress = 0.00 kB VOLUME and 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0.489E+01 0.170E+01 0.527E+01 0.142E-02 -.234E-02 0.269E-02 -.596E+02 0.956E+01 -.388E+02 0.663E+02 -.108E+02 0.345E+02 -.665E+01 0.129E+01 0.430E+01 0.607E-03 -.109E-02 0.935E-03 0.528E+02 0.166E+02 -.251E+02 -.588E+02 -.189E+02 0.205E+02 0.597E+01 0.225E+01 0.464E+01 -.565E-03 -.111E-02 -.204E-03 ----------------------------------------------------------------------------------------------- 0.513E+02 -.347E+01 0.137E+02 -.625E-12 0.639E-13 0.315E-11 -.512E+02 0.349E+01 -.137E+02 -.991E-01 -.769E-02 -.751E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22782 8.26969 3.86230 0.005014 0.001174 0.000803 5.33900 7.89072 6.44883 0.005676 -0.001600 -0.001642 5.62253 13.12183 5.99047 -0.001787 0.001518 0.002891 5.74256 2.86129 6.62606 0.002110 0.003828 -0.000507 0.07795 0.04669 6.20243 -0.000389 0.013908 0.003020 3.77779 0.22032 3.59757 -0.007656 0.010439 0.006729 2.87131 4.85258 4.23493 0.003967 -0.000371 0.001258 2.74196 10.92543 4.48729 -0.000277 -0.000640 0.000418 8.97281 12.22181 4.74885 0.001410 -0.012163 -0.007958 8.86850 4.02705 5.09915 0.004261 -0.006589 0.002665 1.88888 13.15639 1.53844 0.012644 0.005132 0.021418 1.74638 2.88239 8.54648 0.008273 -0.003758 0.012162 1.67355 7.59653 1.52666 -0.000559 0.028522 -0.006636 2.21284 8.10268 8.08803 0.002051 -0.010520 0.001946 6.54894 4.97578 1.37505 -0.005321 -0.005633 0.001368 5.74105 12.85502 9.48182 -0.000627 0.005408 -0.003362 8.49938 13.44044 7.89844 -0.008350 0.002069 0.007815 8.74836 2.63870 8.17739 0.009808 -0.014450 0.014929 4.16963 10.49369 8.16052 0.029369 0.014372 0.019705 3.75693 5.35371 8.11919 0.005878 -0.005921 0.003646 -0.07578 5.58030 2.16937 0.020535 0.006721 -0.023525 0.19802 10.46005 1.98429 0.019270 0.013614 -0.006001 4.72441 3.05313 1.63508 0.018909 0.025423 0.030776 4.38200 13.06041 2.32226 -0.024208 0.005049 -0.000327 2.03074 7.96830 5.71976 0.000948 -0.000786 0.002862 8.28594 8.66950 6.93519 -0.002296 0.000431 0.008752 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1.26859 0.16078 -0.001318 -0.010643 -0.001102 0.05950 14.31814 0.16687 -0.005111 -0.000320 -0.006929 2.20834 1.29759 0.25886 -0.007128 -0.010481 -0.006188 1.25865 15.39282 0.16627 -0.003258 -0.006344 0.002289 7.37665 1.89932 4.39453 -0.007288 -0.016281 -0.001326 7.53125 14.30827 3.88990 -0.015779 0.030635 0.004437 7.02634 2.90647 3.23168 -0.001770 0.006259 0.007469 7.03967 13.16704 2.90013 0.006680 0.003999 0.010034 5.88935 0.02351 7.41737 -0.012202 0.001131 0.002185 4.35006 -0.10243 7.36623 -0.004266 0.001583 -0.005382 ----------------------------------------------------------------------------------- total drift: 0.067313 0.006917 -0.020008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7096113903 eV energy without entropy= -680.7096113903 energy(sigma->0) = -680.70961139 d Force = 0.9959054E-03[ 0.456E-03, 0.154E-02] d Energy = 0.1067100E-02-0.712E-04 d Force =-0.5123302E+00[-0.507E+00,-0.518E+00] d Ewald =-0.5123290E+00-0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001067 1 .order -0.000996 -0.001536 -0.000456 (g-gl).g = 0.371E-02 g.g = 0.430E-02 gl.gl = 0.387E-02 g(Force) = 0.430E-02 g(Stress)= 0.000E+00 ortho =-0.313E-04 gamma = 0.96020 trial = 0.35941 opt step = 0.51122 (harmonic = 0.51122) maximal distance =0.00462838 next E = -680.709637 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4721140E-04 (-0.8947467E-02) number of electron 560.0000087 magnetization augmentation part 34.7839553 magnetization free energy = -0.671159464673E+03 energy without entropy= -0.671159464673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1588293E-03 (-0.2050155E-03) number of electron 560.0000087 magnetization augmentation part 34.7840878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.671159623502E+03 energy without entropy= -0.671159623502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.8761133E-05 (-0.7337010E-05) number of electron 560.0000087 magnetization augmentation part 34.7840878 magnetization free energy = -0.671159614741E+03 energy without entropy= -0.671159614741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0832 2 -39.1662 3 -38.4784 4 -38.8579 5 -38.4889 6 -38.6808 7 -38.8012 8 -38.6566 9 -42.9513 10 -42.7231 11 -43.1176 12 -43.4439 13 -43.6868 14 -43.5743 15 -43.4231 16 -43.3819 17 -98.3512 18 -98.3387 19 -98.3198 20 -98.6249 21 -98.9737 22 -98.3323 23 -98.0143 24 -97.8155 25 -97.5495 26 -96.9996 27 -96.8282 28 -97.4495 29 -96.8356 30 -96.5777 31 -97.6580 32 -97.2221 33 -78.1640 34 -77.9979 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-.251E+02 -.588E+02 -.189E+02 0.205E+02 0.598E+01 0.225E+01 0.465E+01 -.189E-03 -.708E-03 -.128E-03 ----------------------------------------------------------------------------------------------- 0.513E+02 -.341E+01 0.138E+02 -.284E-12 -.547E-12 0.389E-11 -.512E+02 0.342E+01 -.138E+02 -.408E-01 0.205E-02 0.865E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22795 8.26949 3.86261 0.005444 0.000013 0.002101 5.33924 7.89081 6.44916 0.007135 -0.000969 -0.000508 5.62210 13.12206 5.99081 -0.004629 0.002563 0.004568 5.74259 2.86121 6.62626 0.002792 0.004859 0.000895 0.07767 0.04700 6.20245 -0.001105 0.014180 0.002577 3.77756 0.22073 3.59772 -0.009756 0.012598 0.006830 2.87133 4.85238 4.23498 0.003684 -0.001495 0.001441 2.74169 10.92504 4.48683 0.000946 -0.001811 -0.002634 8.97268 12.22188 4.74896 0.000799 -0.013258 -0.008716 8.86840 4.02705 5.09898 0.004779 -0.006416 0.001647 1.88859 13.15631 1.53939 0.012063 0.003698 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0.003603 7.37648 1.89931 4.39423 -0.007369 -0.016997 -0.000395 7.53116 14.30827 3.89005 -0.018322 0.043437 0.007764 7.02595 2.90665 3.23152 0.002765 0.006213 0.017011 7.03960 13.16721 2.90000 0.013373 0.007556 0.017055 5.88909 0.02339 7.41707 -0.012127 0.001809 0.001478 4.34993 -0.10226 7.36635 -0.011544 -0.000910 -0.011510 ----------------------------------------------------------------------------------- total drift: 0.071859 0.009954 -0.003206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7097257369 eV energy without entropy= -680.7097257369 energy(sigma->0) = -680.70972574 d Force = 0.1196216E-03[ 0.466E-04, 0.193E-03] d Energy = 0.1143465E-03 0.528E-05 d Force =-0.2129378E+00[-0.212E+00,-0.214E+00] d Ewald =-0.2129368E+00-0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4542120E-04 (-0.5566841E-01) number of electron 560.0000084 magnetization augmentation part 34.7834092 magnetization free energy = -0.671159578081E+03 energy without entropy= -0.671159578081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1208998E-02 (-0.1373155E-02) number of electron 560.0000084 magnetization augmentation part 34.7839107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.671160787078E+03 energy without entropy= -0.671160787078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6989626E-04 (-0.3689921E-04) number of electron 560.0000084 magnetization augmentation part 34.7839107 magnetization free energy = -0.671160717182E+03 energy without entropy= -0.671160717182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.006803 -0.001498 -0.001741 5.62105 13.12262 5.99167 -0.002462 0.003710 0.002791 5.74269 2.86111 6.62674 0.004257 0.006098 0.000286 0.07702 0.04797 6.20255 0.001207 0.009696 0.000580 3.77685 0.22191 3.59819 -0.008973 0.010273 0.005885 2.87144 4.85189 4.23513 0.002062 -0.000610 0.002355 2.74110 10.92412 4.48574 0.004790 0.000839 0.002051 8.97241 12.22179 4.74904 -0.001585 -0.013047 -0.008109 8.86828 4.02693 5.09865 0.004125 -0.004988 -0.000281 1.88819 13.15621 1.54194 0.003377 0.004415 0.015121 1.74699 2.88201 8.54684 0.010562 0.009757 0.009263 1.67315 7.59715 1.52580 0.007315 0.027845 0.000852 2.21362 8.10249 8.08858 0.004578 -0.009640 0.002322 6.54857 4.97583 1.37405 0.007428 -0.000745 0.001925 5.74106 12.85543 9.48156 -0.006576 0.006291 0.001536 8.49881 13.44147 7.89844 0.037215 -0.012939 0.010935 8.74941 2.63814 8.17716 -0.015107 0.046088 0.013325 4.16993 10.49467 8.16079 -0.024735 -0.023849 -0.028311 3.75810 5.35385 8.11923 -0.009359 -0.008639 -0.013615 -0.07519 5.58086 2.16896 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-0.009108 -0.004414 0.74618 14.33077 3.69689 -0.003606 -0.005863 -0.002852 6.25204 7.48195 0.39583 0.003191 -0.002943 -0.003701 5.15849 9.06489 1.52251 0.010181 0.003724 0.016393 7.75858 7.03693 0.60593 -0.016202 -0.014262 -0.005877 5.35423 9.56726 0.05788 -0.005018 0.008227 -0.004103 0.61029 1.26690 0.16042 -0.015046 0.000273 0.005339 0.06004 14.31630 0.16644 0.008642 0.001030 -0.005806 2.20849 1.29640 0.25788 -0.004312 -0.004625 -0.002506 1.25883 15.39198 0.16686 -0.004464 -0.013286 0.004861 7.37595 1.89896 4.39356 -0.005350 0.005232 -0.005262 7.53062 14.30910 3.89054 -0.008713 -0.001632 -0.005266 7.02513 2.90719 3.23146 0.002645 0.007146 0.013580 7.03968 13.16773 2.90003 0.004594 0.003714 0.007377 5.88829 0.02317 7.41642 0.010419 -0.001714 -0.013985 4.34941 -0.10190 7.36640 -0.010421 -0.000102 -0.011813 ----------------------------------------------------------------------------------- total drift: 0.087437 -0.012850 0.041102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7107945036 eV energy without entropy= -680.7107945036 energy(sigma->0) = -680.71079450 d Force = 0.1027097E-02[ 0.453E-03, 0.160E-02] d Energy = 0.1068767E-02-0.417E-04 d Force =-0.1450823E+01[-0.144E+01,-0.146E+01] d Ewald =-0.1450822E+01-0.296E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001069 1 .order -0.001027 -0.001602 -0.000453 (g-gl).g = 0.377E-02 g.g = 0.384E-02 gl.gl = 0.430E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.307E-03 gamma = 0.87590 trial = 0.38978 opt step = 0.54328 (harmonic = 0.54328) maximal distance =0.00468054 next E = -680.710842 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9739261E-04 (-0.8355250E-02) number of electron 560.0000083 magnetization augmentation part 34.7832210 magnetization free energy = -0.671160689686E+03 energy without entropy= -0.671160689686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1453619E-03 (-0.1862971E-03) number of electron 560.0000083 magnetization augmentation part 34.7834589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 1.0746 free energy = -0.671160835048E+03 energy without entropy= -0.671160835048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4790920E-05 (-0.7947195E-05) number of electron 560.0000083 magnetization augmentation part 34.7834589 magnetization free energy = -0.671160830257E+03 energy without entropy= -0.671160830257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0808 2 -39.1640 3 -38.4793 4 -38.8580 5 -38.4884 6 -38.6831 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interactions contributing to vdW energy: 1251746 Edisp (eV): -9.55006 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102104.68156101109.71610************ 699.70017 -81.52645 616.95534 Hartree111134.19119110341.31750************ 431.18417 -68.60413 314.78405 E(xc) -2505.81641 -2506.47262 -2507.37336 0.82361 0.54168 2.01447 Local ************************206979.24641 -1096.22916 170.42385 -853.54942 n-local -668.52931 -677.58109 -681.47483 5.78632 -1.29838 1.18984 augment 154.11795 156.75118 165.06438 -1.98368 -0.92072 -4.66093 Kinetic 10167.06071 10218.72775 10312.26906 -42.02231 -18.73394 -76.63862 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12227 -10.86920 -8.19794 0.27288 0.24611 0.52208 ------------------------------------------------------------------------------------- Total -5.34719 -3.76761 -3.32084 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5.15861 9.06465 1.52275 0.010542 0.007206 0.025220 7.75860 7.03727 0.60602 -0.025832 -0.017881 -0.008051 5.35383 9.56708 0.05815 -0.003274 0.015755 -0.006797 0.61024 1.26643 0.16032 -0.017625 0.002275 0.007100 0.06016 14.31580 0.16631 0.016167 0.001517 -0.004496 2.20850 1.29604 0.25760 -0.000486 -0.001449 0.000184 1.25887 15.39172 0.16703 -0.004150 -0.012990 0.005868 7.37574 1.89883 4.39330 -0.004588 0.014854 -0.006978 7.53040 14.30943 3.89074 -0.005179 -0.020642 -0.010260 7.02480 2.90740 3.23144 0.002254 0.007614 0.012176 7.03971 13.16794 2.90004 0.000939 0.002319 0.004039 5.88797 0.02308 7.41616 0.020009 -0.003145 -0.020242 4.34921 -0.10176 7.36642 -0.010250 0.000276 -0.011741 ----------------------------------------------------------------------------------- total drift: 0.102112 -0.010505 0.001611 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7108944452 eV energy without entropy= -680.7108944452 energy(sigma->0) = -680.71089445 d Force = 0.9961023E-04[ 0.210E-04, 0.178E-03] d Energy = 0.9994160E-04-0.331E-06 d Force =-0.5679942E+00[-0.567E+00,-0.569E+00] d Ewald =-0.5679935E+00-0.698E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6518678E-04 (-0.4593721E-01) number of electron 560.0000080 magnetization augmentation part 34.7826273 magnetization free energy = -0.671160900235E+03 energy without entropy= -0.671160900235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9888323E-03 (-0.1133545E-02) number of electron 560.0000080 magnetization augmentation part 34.7830349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 0.9587 free energy = -0.671161889067E+03 energy without entropy= -0.671161889067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5077072E-04 (-0.3022269E-04) number of electron 560.0000080 magnetization augmentation part 34.7830349 magnetization free energy = -0.671161838296E+03 energy without entropy= -0.671161838296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0800 2 -39.1635 3 -38.4781 4 -38.8584 5 -38.4867 6 -38.6835 7 -38.8006 8 -38.6545 9 -42.9513 10 -42.7189 11 -43.1180 12 -43.4422 13 -43.6820 14 -43.5694 15 -43.4222 16 -43.3883 17 -98.3541 18 -98.3403 19 -98.3202 20 -98.6252 21 -98.9682 22 -98.3344 23 -98.0121 24 -97.8146 25 -97.5444 26 -96.9979 27 -96.8252 28 -97.4505 29 -96.8392 30 -96.5804 31 -97.6530 32 -97.2187 33 -78.1703 34 -78.0008 35 -77.8680 36 -78.0851 37 -78.2434 38 -77.7495 39 -77.6651 40 -77.9706 41 -77.6767 42 -78.3969 43 -78.1092 44 -78.5689 45 -78.0347 46 -78.0733 47 -77.7035 48 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----------------------------------------------------------------------------------------------- 0.513E+02 -.274E+01 0.139E+02 -.313E-12 -.490E-12 -.106E-11 -.511E+02 0.286E+01 -.139E+02 -.721E-01 -.146E+00 0.104E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22891 8.26847 3.86432 0.003782 0.002331 0.000934 5.34082 7.89121 6.45080 0.006508 -0.000628 -0.003672 5.61969 13.12340 5.99280 -0.000796 0.005567 0.004250 5.74290 2.86107 6.62736 0.004969 0.007518 0.000323 0.07620 0.04935 6.20268 0.001043 0.006469 0.001515 3.77582 0.22353 3.59889 -0.010505 0.010169 0.008029 2.87160 4.85127 4.23536 0.001611 -0.002521 0.002128 2.74042 10.92295 4.48440 0.005415 -0.000898 0.002696 8.97203 12.22149 4.74904 -0.004177 -0.007738 -0.007616 8.86818 4.02671 5.09821 0.000961 -0.004569 -0.000559 1.88768 13.15617 1.54529 -0.007542 0.004180 0.011167 1.74773 2.88193 8.54734 0.008305 0.017579 0.003815 1.67301 7.59826 1.52510 0.012923 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-0.012982 7.02413 2.90797 3.23157 -0.003808 0.007429 -0.000444 7.03979 13.16843 2.90013 -0.003668 0.000365 -0.000545 5.88757 0.02284 7.41532 0.007553 0.000617 -0.010527 4.34861 -0.10145 7.36629 -0.006843 0.002625 -0.006893 ----------------------------------------------------------------------------------- total drift: 0.140110 -0.027986 -0.018276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7119667021 eV energy without entropy= -680.7119667021 energy(sigma->0) = -680.71196670 d Force = 0.1012074E-02[ 0.651E-03, 0.137E-02] d Energy = 0.1072257E-02-0.602E-04 d Force =-0.2337638E+01[-0.233E+01,-0.234E+01] d Ewald =-0.2337637E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001072 1 .order -0.001012 -0.001373 -0.000651 (g-gl).g = 0.425E-02 g.g = 0.440E-02 gl.gl = 0.384E-02 g(Force) = 0.440E-02 g(Stress)= 0.000E+00 ortho = 0.137E-03 gamma = 1.10700 trial = 0.30165 opt step = 0.57354 (harmonic = 0.57354) maximal distance =0.00578751 next E = -680.712200 (d E = -0.00131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4719815E-03 (-0.3690908E-01) number of electron 560.0000077 magnetization augmentation part 34.7820329 magnetization free energy = -0.671161417085E+03 energy without entropy= -0.671161417085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7376669E-03 (-0.8802739E-03) number of electron 560.0000077 magnetization augmentation part 34.7824065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 0.9899 free energy = -0.671162154752E+03 energy without entropy= -0.671162154752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3583034E-04 (-0.2696855E-04) number of electron 560.0000077 magnetization augmentation part 34.7824065 magnetization free energy = -0.671162118922E+03 energy without entropy= -0.671162118922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0797 2 -39.1635 3 -38.4754 4 -38.8588 5 -38.4834 6 -38.6834 7 -38.8007 8 -38.6537 9 -42.9476 10 -42.7189 11 -43.1156 12 -43.4422 13 -43.6815 14 -43.5696 15 -43.4210 16 -43.3849 17 -98.3534 18 -98.3412 19 -98.3196 20 -98.6257 21 -98.9667 22 -98.3378 23 -98.0103 24 -97.8140 25 -97.5445 26 -96.9974 27 -96.8242 28 -97.4502 29 -96.8389 30 -96.5802 31 -97.6512 32 -97.2183 33 -78.1652 34 -78.0002 35 -77.8714 36 -78.0918 37 -78.2383 38 -77.7534 39 -77.6662 40 -77.9651 41 -77.6754 42 -78.3954 43 -78.1107 44 -78.5708 45 -78.0309 46 -78.0710 47 -77.7057 48 -78.0430 49 -79.5547 50 -79.6217 51 -78.9561 52 -78.5591 53 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-0.007062 -0.001234 -0.004381 5.88721 0.02263 7.41455 -0.003617 0.003718 -0.001917 4.34808 -0.10117 7.36618 -0.003060 0.004728 -0.002708 ----------------------------------------------------------------------------------- total drift: 0.115575 -0.024923 -0.015038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7123053609 eV energy without entropy= -680.7123053609 energy(sigma->0) = -680.71230536 d Force = 0.3013986E-03[ 0.161E-04, 0.587E-03] d Energy = 0.3386588E-03-0.373E-04 d Force =-0.2097817E+01[-0.209E+01,-0.210E+01] d Ewald =-0.2097817E+01-0.790E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4740704E-03 (-0.6376022E-01) number of electron 560.0000072 magnetization augmentation part 34.7828174 magnetization free energy = -0.671161680682E+03 energy without entropy= -0.671161680682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1317655E-02 (-0.1546211E-02) number of electron 560.0000072 magnetization augmentation part 34.7829771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.671162998337E+03 energy without entropy= -0.671162998337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6543694E-04 (-0.4412756E-04) number of electron 560.0000072 magnetization augmentation part 34.7829771 magnetization free energy = -0.671162932900E+03 energy without entropy= -0.671162932900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0806 2 -39.1639 3 -38.4737 4 -38.8591 5 -38.4812 6 -38.6836 7 -38.8018 8 -38.6543 9 -42.9483 10 -42.7214 11 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0.020632 0.005493 0.006776 5.35102 9.56692 0.05952 -0.008694 -0.001073 0.008993 0.60917 1.26335 0.16006 0.001895 -0.002016 0.003024 0.06189 14.31261 0.16517 -0.019814 -0.000782 -0.008050 2.20876 1.29385 0.25591 -0.013450 -0.003046 -0.002795 1.25891 15.38939 0.16850 -0.001212 -0.001645 0.006759 7.37408 1.89891 4.39114 -0.005935 -0.002735 0.000416 7.52880 14.30991 3.89129 -0.008459 0.012485 0.002143 7.02261 2.90924 3.23161 -0.004068 0.005631 -0.003954 7.03984 13.16938 2.90022 0.001037 0.002910 0.004378 5.88671 0.02243 7.41358 -0.015870 0.007319 0.007837 4.34737 -0.10074 7.36600 -0.001099 0.005838 -0.000019 ----------------------------------------------------------------------------------- total drift: 0.067710 -0.018937 -0.038368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7133613911 eV energy without entropy= -680.7133613911 energy(sigma->0) = -680.71336139 d Force = 0.9780369E-03[ 0.410E-03, 0.155E-02] d Energy = 0.1056030E-02-0.780E-04 d Force =-0.4609594E+01[-0.460E+01,-0.462E+01] d Ewald =-0.4609594E+01 0.222E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001056 1 .order -0.000978 -0.001546 -0.000410 (g-gl).g = 0.416E-02 g.g = 0.432E-02 gl.gl = 0.440E-02 g(Force) = 0.432E-02 g(Stress)= 0.000E+00 ortho = 0.591E-04 gamma = 0.94479 trial = 0.35378 opt step = 0.48126 (harmonic = 0.48126) maximal distance =0.00487778 next E = -680.713357 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1970063E-03 (-0.8081086E-02) number of electron 560.0000070 magnetization augmentation part 34.7832278 magnetization free energy = -0.671162801331E+03 energy without entropy= -0.671162801331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1322021E-03 (-0.1769025E-03) number of electron 560.0000070 magnetization augmentation part 34.7832418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 1.0827 free energy = -0.671162933533E+03 energy without entropy= -0.671162933533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.6126815E-05 (-0.7102699E-05) number of electron 560.0000070 magnetization augmentation part 34.7832418 magnetization free energy = -0.671162927406E+03 energy without entropy= -0.671162927406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0819 2 -39.1643 3 -38.4729 4 -38.8591 5 -38.4800 6 -38.6839 7 -38.8033 8 -38.6554 9 -42.9507 10 -42.7242 11 -43.1092 12 -43.4483 13 -43.6808 14 -43.5765 15 -43.4178 16 -43.3782 17 -98.3496 18 -98.3434 19 -98.3189 20 -98.6271 21 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0.00000 327 4.0998 0.00000 328 4.1400 0.00000 329 4.1569 0.00000 330 4.2145 0.00000 331 4.2480 0.00000 332 4.2565 0.00000 333 4.2756 0.00000 334 4.3068 0.00000 335 4.3192 0.00000 336 4.3583 0.00000 337 4.3848 0.00000 338 4.4040 0.00000 339 4.4197 0.00000 340 4.4403 0.00000 341 4.4560 0.00000 342 4.4874 0.00000 343 4.5090 0.00000 344 4.5220 0.00000 345 4.5519 0.00000 346 4.5721 0.00000 347 4.6022 0.00000 348 4.6193 0.00000 349 4.6422 0.00000 350 4.6679 0.00000 351 4.6968 0.00000 352 4.7197 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8881 2.00000 2 -31.8151 2.00000 3 -31.5850 2.00000 4 -31.5376 2.00000 5 -31.3967 2.00000 6 -31.3895 2.00000 7 -31.2252 2.00000 8 -31.2186 2.00000 9 -27.3915 2.00000 10 -27.0071 2.00000 11 -26.7871 2.00000 12 -26.6880 2.00000 13 -26.6662 2.00000 14 -26.6637 2.00000 15 -26.3180 2.00000 16 -26.2352 2.00000 17 -24.3936 2.00000 18 -24.1296 2.00000 19 -24.1170 2.00000 20 -24.0331 2.00000 21 -23.9114 2.00000 22 -23.7288 2.00000 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0.004557 0.001391 0.55674 11.72449 1.29374 -0.003515 -0.032722 0.012412 9.30929 7.02360 1.70401 0.008588 -0.026286 -0.000575 1.37489 9.50386 1.90178 -0.023389 0.020682 0.003465 4.17702 2.03154 0.75507 -0.013385 -0.023912 -0.024670 3.60979 14.26596 1.79565 -0.005961 -0.010492 0.008881 6.28394 2.97203 1.68652 0.018582 -0.001725 -0.012904 5.73343 12.96183 1.76798 0.025663 0.014554 0.006103 9.26568 5.53041 3.63160 -0.002963 -0.008007 0.030420 0.02841 10.74762 3.46046 -0.002854 -0.044796 -0.028899 4.22629 2.94591 3.01575 -0.009708 -0.023630 -0.010833 4.39956 13.14446 3.80342 0.004610 -0.039520 0.000478 8.31919 1.42582 0.19982 0.022451 -0.002772 0.003187 4.81640 -1.51648 9.97016 -0.012456 0.019609 -0.004890 0.77641 2.89966 4.26339 -0.005344 -0.012978 0.008920 1.05916 13.39579 3.97532 0.047000 0.020348 0.027039 6.86669 6.70091 0.34656 -0.016841 -0.022287 0.001705 5.12047 8.76797 0.56913 0.009674 0.020450 -0.002884 1.44262 0.82254 -0.13230 0.017049 0.022357 -0.000718 1.02222 14.38705 0.28421 0.026142 -0.008453 0.003494 7.46457 2.84951 4.12364 0.006370 0.018664 0.007073 7.71290 13.38574 3.61120 -0.005066 -0.037601 -0.017712 5.08318 0.19300 7.95774 0.012704 -0.011926 -0.022942 -0.27014 7.52036 8.34580 -0.012787 0.005307 -0.000778 0.55078 6.26213 8.90974 0.000623 0.011860 0.000626 3.72226 7.86128 0.07066 -0.014728 -0.007258 -0.004480 3.18712 6.37930 -0.15077 0.015386 -0.034161 0.011140 6.65497 10.65874 4.67279 -0.003849 0.003180 0.005825 6.71481 5.51172 5.29659 0.002614 -0.003909 0.006983 7.52686 10.34795 5.96968 -0.007725 0.007072 0.002175 7.27279 5.44866 6.87880 0.000203 0.002309 0.006060 2.46029 15.00002 8.31947 -0.012357 -0.003492 0.009330 2.59749 0.74717 9.61277 -0.010471 -0.009873 -0.003558 1.31516 14.97852 9.34650 -0.021050 -0.002792 -0.001846 3.78674 1.80629 9.79708 0.006639 0.012440 0.000683 7.73590 11.39648 9.57155 0.006498 -0.005415 -0.002052 7.93810 5.08469 8.75721 -0.009814 0.007509 -0.006296 6.40504 10.50877 9.68046 0.007013 0.009977 -0.002765 6.37461 5.29134 8.82253 0.012070 -0.001979 -0.009666 0.23606 10.17734 6.19679 0.006654 0.020435 -0.001068 0.85460 6.10116 5.90369 0.004124 0.005678 -0.003075 0.27230 11.45603 7.07082 0.005375 0.008706 0.012099 1.21830 4.97496 6.93451 -0.001464 0.001625 -0.001086 3.69884 8.17889 3.20338 -0.005707 0.013902 0.009456 4.00441 6.78307 2.64504 -0.000657 -0.010669 -0.011400 7.66353 1.87360 0.77744 -0.005557 -0.003239 0.001700 7.83153 1.22870 -0.61592 0.000586 0.009384 -0.019435 5.04498 -0.81281 9.27670 -0.006214 -0.008817 0.003991 3.82339 -1.49921 9.97270 0.011662 0.001015 -0.004480 1.40547 2.58043 4.96607 -0.000013 0.003306 -0.001795 1.74558 13.63419 4.66266 -0.014172 -0.000744 -0.013784 0.58476 2.08602 3.72241 -0.002397 -0.003044 -0.005368 0.74435 14.32770 3.69176 -0.008458 0.008530 0.008274 6.25177 7.48543 0.39496 -0.003227 0.008854 0.005511 5.16029 9.06344 1.52631 0.008541 -0.000899 -0.006069 7.75764 7.03888 0.60639 0.025359 0.008713 0.008403 5.35063 9.56696 0.05969 -0.011047 -0.007870 0.013563 0.60904 1.26293 0.16003 0.000598 -0.001632 0.002981 0.06216 14.31219 0.16501 -0.031830 -0.001929 -0.009478 2.20885 1.29360 0.25572 -0.023805 -0.009122 -0.008038 1.25891 15.38907 0.16873 -0.001902 -0.001162 0.006822 7.37384 1.89899 4.39082 -0.006874 -0.011204 0.002991 7.52859 14.30980 3.89130 -0.012332 0.034368 0.008828 7.02229 2.90952 3.23158 -0.002480 0.005136 -0.000930 7.03983 13.16957 2.90023 0.003881 0.004963 0.007809 5.88653 0.02235 7.41323 -0.020629 0.008589 0.011101 4.34711 -0.10059 7.36593 -0.000675 0.006291 0.000736 ----------------------------------------------------------------------------------- total drift: 0.079951 -0.012186 -0.025294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7134431230 eV energy without entropy= -680.7134431230 energy(sigma->0) = -680.71344312 d Force = 0.8983747E-04[ 0.321E-04, 0.148E-03] d Energy = 0.8173186E-04 0.811E-05 d Force =-0.1657714E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1657714E+01 0.383E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3769490E-03 (-0.5872281E-01) number of electron 560.0000068 magnetization augmentation part 34.7848730 magnetization free energy = -0.671162556584E+03 energy without entropy= -0.671162556584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1276142E-02 (-0.1453091E-02) number of electron 560.0000068 magnetization augmentation part 34.7845399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 0.9935 free energy = -0.671163832726E+03 energy without entropy= -0.671163832726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6956750E-04 (-0.3946804E-04) number of electron 560.0000068 magnetization augmentation part 34.7845399 magnetization free energy = -0.671163763159E+03 energy without entropy= -0.671163763159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0823 2 -39.1642 3 -38.4733 4 -38.8602 5 -38.4801 6 -38.6847 7 -38.8045 8 -38.6560 9 -42.9550 10 -42.7247 11 -43.1099 12 -43.4504 13 -43.6798 14 -43.5765 15 -43.4161 16 -43.3810 17 -98.3487 18 -98.3445 19 -98.3194 20 -98.6283 21 -98.9656 22 -98.3418 23 -98.0108 24 -97.8113 25 -97.5469 26 -96.9976 27 -96.8246 28 -97.4551 29 -96.8380 30 -96.5808 31 -97.6490 32 -97.2179 33 -78.1654 34 -78.0053 35 -77.8605 36 -78.0888 37 -78.2361 38 -77.7450 39 -77.6605 40 -77.9758 41 -77.6725 42 -78.4057 43 -78.1187 44 -78.5748 45 -78.0315 46 -78.0844 47 -77.6989 48 -78.0381 49 -79.5586 50 -79.6218 51 -78.9583 52 -78.5635 53 -78.7456 54 -79.2040 55 -78.7942 56 -78.3218 57 -78.7351 58 -78.9872 59 -79.5075 60 -77.7325 61 -77.5063 62 -78.6455 63 -77.5107 64 -78.4227 65 -78.0459 66 -78.6754 67 -78.1074 68 -77.4292 69 -77.4973 70 -77.9424 71 -77.4046 72 -78.5628 73 -78.0431 74 -77.5485 75 -77.3740 76 -77.8677 77 -78.9675 78 -78.6884 79 -79.1939 80 -79.1314 81 -79.5248 82 -77.8875 83 -78.4645 84 -78.5106 85 -78.6347 86 -78.8302 87 -42.5121 88 -43.2316 89 -42.6919 90 -43.3796 91 -42.3845 92 -42.3885 93 -42.2976 94 -41.4742 95 -41.9296 96 -41.9269 97 -42.0899 98 -43.1166 99 -42.0607 100 -41.9627 101 -41.8772 102 -41.7022 103 -42.3392 104 -42.5825 105 -41.8646 106 -42.4684 107 -42.7217 108 -43.0281 109 -41.4769 110 -42.0246 111 -41.9207 112 -42.3374 113 -42.1775 114 -42.4506 115 -41.9404 116 -41.9232 117 -42.3314 118 -42.4339 119 -42.5962 120 -43.3066 121 -41.2758 122 -42.5555 123 -41.5520 124 -40.7684 125 -41.9526 126 -42.2240 127 -41.7204 128 -41.6065 129 -42.3974 130 -42.3029 E-fermi : -3.4999 XC(G=0): -4.1759 alpha+bet : -3.3226 Fermi energy: -3.4999056187 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8880 2.00000 2 -31.8153 2.00000 3 -31.5861 2.00000 4 -31.5388 2.00000 5 -31.3976 2.00000 6 -31.3901 2.00000 7 -31.2257 2.00000 8 -31.2187 2.00000 9 -27.3892 2.00000 10 -27.0116 2.00000 11 -26.7906 2.00000 12 -26.6899 2.00000 13 -26.6733 2.00000 14 -26.6682 2.00000 15 -26.3125 2.00000 16 -26.2360 2.00000 17 -24.3923 2.00000 18 -24.1309 2.00000 19 -24.1154 2.00000 20 -24.0324 2.00000 21 -23.9133 2.00000 22 -23.7326 2.00000 23 -23.7194 2.00000 24 -23.7116 2.00000 25 -23.6548 2.00000 26 -23.6283 2.00000 27 -23.4260 2.00000 28 -23.4152 2.00000 29 -23.3907 2.00000 30 -23.3792 2.00000 31 -23.3553 2.00000 32 -23.3329 2.00000 33 -23.1942 2.00000 34 -23.1683 2.00000 35 -23.1489 2.00000 36 -23.1180 2.00000 37 -23.1149 2.00000 38 -22.9314 2.00000 39 -22.9120 2.00000 40 -22.8869 2.00000 41 -22.8070 2.00000 42 -22.7786 2.00000 43 -22.6589 2.00000 44 -22.6320 2.00000 45 -22.6085 2.00000 46 -22.5771 2.00000 47 -22.5462 2.00000 48 -22.5224 2.00000 49 -22.4651 2.00000 50 -22.4588 2.00000 51 -22.4541 2.00000 52 -22.4358 2.00000 53 -22.4278 2.00000 54 -22.4090 2.00000 55 -22.3225 2.00000 56 -22.3195 2.00000 57 -22.2967 2.00000 58 -22.2576 2.00000 59 -22.1863 2.00000 60 -22.0244 2.00000 61 -21.8715 2.00000 62 -21.7456 2.00000 63 -17.3526 2.00000 64 -17.1826 2.00000 65 -17.1431 2.00000 66 -16.8947 2.00000 67 -16.6711 2.00000 68 -16.4388 2.00000 69 -16.4281 2.00000 70 -16.2424 2.00000 71 -15.4544 2.00000 72 -15.3831 2.00000 73 -15.3544 2.00000 74 -15.3360 2.00000 75 -15.3184 2.00000 76 -15.2542 2.00000 77 -15.1259 2.00000 78 -15.1036 2.00000 79 -15.1016 2.00000 80 -15.0884 2.00000 81 -15.0580 2.00000 82 -15.0272 2.00000 83 -14.9708 2.00000 84 -14.9321 2.00000 85 -14.9104 2.00000 86 -14.8879 2.00000 87 -14.8688 2.00000 88 -14.8594 2.00000 89 -14.8311 2.00000 90 -14.7740 2.00000 91 -14.7527 2.00000 92 -14.7422 2.00000 93 -14.7050 2.00000 94 -14.6809 2.00000 95 -13.0547 2.00000 96 -12.9353 2.00000 97 -12.6461 2.00000 98 -12.6398 2.00000 99 -12.5300 2.00000 100 -12.3772 2.00000 101 -12.1801 2.00000 102 -12.1238 2.00000 103 -12.0035 2.00000 104 -11.8029 2.00000 105 -11.7922 2.00000 106 -11.7555 2.00000 107 -11.7284 2.00000 108 -11.6581 2.00000 109 -11.5834 2.00000 110 -11.5735 2.00000 111 -11.4455 2.00000 112 -11.3936 2.00000 113 -11.2977 2.00000 114 -11.2729 2.00000 115 -11.1834 2.00000 116 -11.0773 2.00000 117 -11.0453 2.00000 118 -11.0223 2.00000 119 -10.9790 2.00000 120 -10.9478 2.00000 121 -10.9300 2.00000 122 -10.8091 2.00000 123 -10.7762 2.00000 124 -10.6198 2.00000 125 -10.5354 2.00000 126 -10.4773 2.00000 127 -10.3540 2.00000 128 -10.3327 2.00000 129 -10.2879 2.00000 130 -10.2475 2.00000 131 -10.1532 2.00000 132 -10.0707 2.00000 133 -10.0569 2.00000 134 -9.9942 2.00000 135 -9.9577 2.00000 136 -9.8504 2.00000 137 -9.7926 2.00000 138 -9.6961 2.00000 139 -9.6509 2.00000 140 -9.5775 2.00000 141 -9.4702 2.00000 142 -9.4436 2.00000 143 -9.3858 2.00000 144 -9.3627 2.00000 145 -9.3261 2.00000 146 -9.3013 2.00000 147 -9.2883 2.00000 148 -9.2572 2.00000 149 -9.1528 2.00000 150 -9.1063 2.00000 151 -9.0753 2.00000 152 -9.0640 2.00000 153 -9.0133 2.00000 154 -8.9455 2.00000 155 -8.8719 2.00000 156 -8.8567 2.00000 157 -8.7479 2.00000 158 -8.5459 2.00000 159 -8.5332 2.00000 160 -8.4774 2.00000 161 -8.3005 2.00000 162 -8.1987 2.00000 163 -8.1806 2.00000 164 -8.1068 2.00000 165 -8.1011 2.00000 166 -7.8334 2.00000 167 -7.7784 2.00000 168 -7.6918 2.00000 169 -7.5284 2.00000 170 -7.5051 2.00000 171 -7.4186 2.00000 172 -7.2525 2.00000 173 -7.1747 2.00000 174 -7.1524 2.00000 175 -7.1083 2.00000 176 -7.0764 2.00000 177 -7.0334 2.00000 178 -7.0012 2.00000 179 -6.9930 2.00000 180 -6.9265 2.00000 181 -6.8932 2.00000 182 -6.8921 2.00000 183 -6.8587 2.00000 184 -6.8269 2.00000 185 -6.7718 2.00000 186 -6.7450 2.00000 187 -6.7134 2.00000 188 -6.7093 2.00000 189 -6.6585 2.00000 190 -6.6357 2.00000 191 -6.6168 2.00000 192 -6.5758 2.00000 193 -6.5387 2.00000 194 -6.5126 2.00000 195 -6.4937 2.00000 196 -6.4764 2.00000 197 -6.4489 2.00000 198 -6.3935 2.00000 199 -6.3731 2.00000 200 -6.3635 2.00000 201 -6.3415 2.00000 202 -6.3092 2.00000 203 -6.2771 2.00000 204 -6.2496 2.00000 205 -6.2266 2.00000 206 -6.2236 2.00000 207 -6.1886 2.00000 208 -6.1621 2.00000 209 -6.1492 2.00000 210 -6.0983 2.00000 211 -6.0735 2.00000 212 -6.0175 2.00000 213 -6.0063 2.00000 214 -5.9965 2.00000 215 -5.9717 2.00000 216 -5.9600 2.00000 217 -5.9187 2.00000 218 -5.8916 2.00000 219 -5.7668 2.00000 220 -5.7425 2.00000 221 -5.7120 2.00000 222 -5.6900 2.00000 223 -5.6673 2.00000 224 -5.6645 2.00000 225 -5.6461 2.00000 226 -5.6244 2.00000 227 -5.6059 2.00000 228 -5.5856 2.00000 229 -5.5418 2.00000 230 -5.5162 2.00000 231 -5.4751 2.00000 232 -5.4584 2.00000 233 -5.4084 2.00000 234 -5.3189 2.00000 235 -5.2816 2.00000 236 -5.2390 2.00000 237 -5.2011 2.00000 238 -5.1798 2.00000 239 -5.1643 2.00000 240 -5.1341 2.00000 241 -5.1178 2.00000 242 -5.0588 2.00000 243 -4.9569 2.00000 244 -4.9522 2.00000 245 -4.9119 2.00000 246 -4.8820 2.00000 247 -4.8409 2.00000 248 -4.7690 2.00000 249 -4.7551 2.00000 250 -4.7444 2.00000 251 -4.7101 2.00000 252 -4.6792 2.00000 253 -4.6515 2.00000 254 -4.6157 2.00000 255 -4.5957 2.00000 256 -4.5731 2.00000 257 -4.5582 2.00000 258 -4.5518 2.00000 259 -4.5402 2.00000 260 -4.4924 2.00000 261 -4.4835 2.00000 262 -4.4609 2.00000 263 -4.4470 2.00000 264 -4.3990 2.00000 265 -4.3968 2.00000 266 -4.3615 2.00000 267 -4.3506 2.00000 268 -4.3452 2.00000 269 -4.3104 2.00000 270 -4.2905 2.00000 271 -4.2282 2.00000 272 -4.1750 2.00000 273 -4.1449 2.00000 274 -4.1002 2.00000 275 -4.0857 2.00000 276 -4.0791 2.00000 277 -4.0656 2.00000 278 -3.9036 2.00000 279 -3.8859 2.00000 280 -3.7768 2.00000 281 0.7241 0.00000 282 1.0729 0.00000 283 1.5769 0.00000 284 1.6414 0.00000 285 1.7572 0.00000 286 1.8777 0.00000 287 2.0448 0.00000 288 2.4287 0.00000 289 2.4690 0.00000 290 2.6336 0.00000 291 2.7547 0.00000 292 2.8288 0.00000 293 2.8638 0.00000 294 2.8937 0.00000 295 2.9527 0.00000 296 3.0065 0.00000 297 3.0468 0.00000 298 3.1129 0.00000 299 3.1694 0.00000 300 3.2073 0.00000 301 3.2179 0.00000 302 3.2448 0.00000 303 3.2736 0.00000 304 3.3398 0.00000 305 3.3623 0.00000 306 3.3878 0.00000 307 3.3988 0.00000 308 3.4789 0.00000 309 3.5084 0.00000 310 3.5515 0.00000 311 3.5979 0.00000 312 3.6204 0.00000 313 3.6316 0.00000 314 3.6485 0.00000 315 3.6873 0.00000 316 3.7052 0.00000 317 3.7610 0.00000 318 3.7894 0.00000 319 3.8310 0.00000 320 3.8645 0.00000 321 3.9039 0.00000 322 3.9404 0.00000 323 3.9860 0.00000 324 4.0207 0.00000 325 4.0467 0.00000 326 4.0685 0.00000 327 4.1014 0.00000 328 4.1408 0.00000 329 4.1570 0.00000 330 4.2147 0.00000 331 4.2484 0.00000 332 4.2565 0.00000 333 4.2755 0.00000 334 4.3068 0.00000 335 4.3197 0.00000 336 4.3580 0.00000 337 4.3844 0.00000 338 4.4030 0.00000 339 4.4200 0.00000 340 4.4399 0.00000 341 4.4554 0.00000 342 4.4894 0.00000 343 4.5084 0.00000 344 4.5227 0.00000 345 4.5524 0.00000 346 4.5727 0.00000 347 4.6023 0.00000 348 4.6211 0.00000 349 4.6421 0.00000 350 4.6682 0.00000 351 4.6970 0.00000 352 4.7201 0.00000 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0.002313 0.006155 7.20862 5.66738 8.44154 0.001716 -0.009063 0.011532 0.50826 11.12555 6.15853 -0.007566 0.004994 -0.014795 0.73741 5.14059 6.08764 0.003496 -0.006962 0.001591 3.24380 7.39757 2.78658 -0.007429 -0.023336 -0.001508 4.54939 4.46962 1.08172 0.007720 0.009458 0.008570 3.48311 11.90758 1.90535 -0.001165 0.002611 0.005422 8.58206 4.69690 1.45401 0.006461 0.005629 0.000658 8.59336 9.85676 1.43801 0.024047 0.001314 0.023424 1.35231 5.32765 1.85325 -0.007092 0.007188 -0.002167 0.55636 11.72340 1.29464 0.007122 0.010114 0.000824 9.30963 7.02345 1.70431 0.006187 -0.014892 -0.006819 1.37426 9.50378 1.90227 -0.019074 0.024844 0.009120 4.17747 2.03262 0.75207 0.001347 0.004586 0.021800 3.60848 14.26660 1.79852 0.002348 -0.007855 -0.005957 6.28482 2.97224 1.68626 0.010633 -0.000553 -0.005149 5.73341 12.96383 1.76793 0.010946 0.023308 0.006763 9.26571 5.53004 3.63204 0.011846 0.000262 -0.010531 0.02803 10.74717 3.46027 -0.012276 -0.018143 0.026344 4.22600 2.94518 3.01425 -0.009167 -0.015941 -0.004727 4.40034 13.14165 3.80369 -0.004465 -0.026589 0.010787 8.31945 1.42465 0.19827 -0.001549 0.009394 0.012705 4.81651 -1.51598 9.97015 -0.021204 0.017265 -0.003174 0.77592 2.89860 4.26339 0.003739 0.006652 0.026985 1.06003 13.39548 3.97432 0.004368 0.007999 -0.005298 6.86626 6.70154 0.34706 0.009144 -0.009762 0.000999 5.12059 8.76784 0.56974 0.003447 0.014728 0.016853 1.44249 0.82177 -0.13234 0.009461 0.013129 -0.001326 1.02255 14.38634 0.28530 -0.005862 -0.009815 -0.000475 7.46420 2.84973 4.12380 -0.004355 0.014574 -0.013895 7.71241 13.38600 3.61148 0.003957 -0.034733 -0.011547 5.08301 0.19291 7.95712 -0.007276 -0.010236 -0.004120 -0.26935 7.52052 8.34600 -0.000452 0.004687 0.005330 0.55059 6.26188 8.90987 0.003681 0.008893 0.001356 3.72224 7.85994 0.07136 -0.011692 -0.007694 -0.005581 3.18763 6.37757 -0.14942 0.017766 -0.039161 0.011260 6.65424 10.65898 4.67404 -0.007044 0.000051 0.002942 6.71434 5.51151 5.29727 0.005725 -0.005452 0.006836 7.52640 10.34885 5.97094 -0.007574 0.002502 0.004333 7.27333 5.44875 6.87876 -0.000782 0.002978 0.009821 2.45967 15.00024 8.31883 -0.013454 -0.000654 0.018484 2.59692 0.74731 9.61339 -0.010181 -0.030519 -0.008809 1.31470 14.97846 9.34612 -0.017717 -0.002262 -0.002114 3.78680 1.80585 9.79614 0.017438 0.008917 0.001691 7.73613 11.39672 9.57170 0.002210 -0.004559 -0.000832 7.93818 5.08492 8.75704 -0.003986 0.002467 -0.003986 6.40541 10.50910 9.67995 0.002969 0.002466 -0.005392 6.37469 5.29072 8.82268 0.008724 -0.003423 -0.008208 0.23552 10.17842 6.19709 0.002070 0.001479 0.002315 0.85493 6.10081 5.90333 0.004593 0.007975 -0.002217 0.27310 11.45745 7.07067 0.003098 0.005539 0.011871 1.21806 4.97466 6.93454 0.000632 0.003114 0.002679 3.69851 8.17729 3.20467 -0.002684 0.020368 0.010281 4.00388 6.78181 2.64533 -0.005359 -0.004267 -0.011704 7.66356 1.87260 0.77637 0.010772 -0.012821 -0.009973 7.83218 1.23203 -0.61923 0.010822 0.011611 -0.004656 5.04473 -0.81253 9.27637 -0.004358 -0.007934 0.003422 3.82336 -1.49893 9.97244 0.014919 0.000942 -0.003766 1.40517 2.58000 4.96613 0.000605 0.001795 -0.001894 1.74638 13.63338 4.66003 0.013802 0.013494 0.017371 0.58426 2.08538 3.72278 -0.005805 -0.019123 -0.016098 0.74365 14.32712 3.69064 -0.003124 0.007221 0.014694 6.25168 7.48643 0.39485 -0.003837 0.008188 0.006781 5.16101 9.06316 1.52743 0.007469 -0.004905 -0.022204 7.75788 7.03948 0.60667 0.004001 0.002018 0.001998 5.34948 9.56693 0.06035 -0.007812 0.002312 0.007722 0.60874 1.26187 0.16002 0.002204 -0.000108 0.002134 0.06224 14.31113 0.16442 -0.009052 -0.000307 -0.006706 2.20862 1.29284 0.25512 -0.014311 -0.001346 -0.002955 1.25888 15.38825 0.16940 0.000236 0.001390 0.006143 7.37314 1.89899 4.39011 -0.005801 -0.011237 0.005044 7.52785 14.31016 3.89150 -0.009848 0.030454 0.008713 7.02144 2.91027 3.23150 0.006031 0.005001 0.011703 7.03988 13.17011 2.90039 -0.006660 0.001482 -0.002753 5.88571 0.02234 7.41257 -0.002565 0.004951 -0.002105 4.34648 -0.10010 7.36578 -0.002774 0.005212 -0.002468 ----------------------------------------------------------------------------------- total drift: 0.082066 -0.025768 0.004042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7143950131 eV energy without entropy= -680.7143950131 energy(sigma->0) = -680.71439501 d Force = 0.8997025E-03[ 0.237E-03, 0.156E-02] d Energy = 0.9518902E-03-0.522E-04 d Force =-0.6316054E+01[-0.631E+01,-0.632E+01] d Ewald =-0.6316052E+01-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000952 1 .order -0.000900 -0.001562 -0.000237 (g-gl).g = 0.354E-02 g.g = 0.391E-02 gl.gl = 0.432E-02 g(Force) = 0.391E-02 g(Stress)= 0.000E+00 ortho = 0.252E-03 gamma = 0.82082 trial = 0.37927 opt step = 0.44718 (harmonic = 0.44718) maximal distance =0.00392272 next E = -680.714364 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9207382E-04 (-0.1762111E-02) number of electron 560.0000067 magnetization augmentation part 34.7851853 magnetization free energy = -0.671163740652E+03 energy without entropy= -0.671163740652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2092906E-04 (-0.3522577E-04) number of electron 560.0000067 magnetization augmentation part 34.7851853 magnetization free energy = -0.671163761581E+03 energy without entropy= -0.671163761581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0820 2 -39.1638 3 -38.4738 4 -38.8610 5 -38.4800 6 -38.6854 7 -38.8054 8 -38.6558 9 -42.9575 10 -42.7242 11 -43.1102 12 -43.4511 13 -43.6789 14 -43.5758 15 -43.4148 16 -43.3840 17 -98.3489 18 -98.3441 19 -98.3193 20 -98.6282 21 -98.9652 22 -98.3404 23 -98.0117 24 -97.8105 25 -97.5463 26 -96.9973 27 -96.8251 28 -97.4557 29 -96.8384 30 -96.5811 31 -97.6486 32 -97.2173 33 -78.1674 34 -78.0057 35 -77.8604 36 -78.0854 37 -78.2386 38 -77.7471 39 -77.6595 40 -77.9773 41 -77.6750 42 -78.4062 43 -78.1170 44 -78.5752 45 -78.0313 46 -78.0842 47 -77.6967 48 -78.0375 49 -79.5572 50 -79.6216 51 -78.9585 52 -78.5626 53 -78.7456 54 -79.2058 55 -78.7953 56 -78.3211 57 -78.7350 58 -78.9865 59 -79.5070 60 -77.7311 61 -77.5077 62 -78.6451 63 -77.5081 64 -78.4224 65 -78.0491 66 -78.6758 67 -78.1060 68 -77.4267 69 -77.4963 70 -77.9418 71 -77.4035 72 -78.5609 73 -78.0435 74 -77.5527 75 -77.3729 76 -77.8659 77 -78.9692 78 -78.6899 79 -79.1952 80 -79.1303 81 -79.5240 82 -77.8879 83 -78.4634 84 -78.5102 85 -78.6354 86 -78.8317 87 -42.5115 88 -43.2303 89 -42.6923 90 -43.3774 91 -42.3849 92 -42.3883 93 -42.2981 94 -41.4740 95 -41.9293 96 -41.9286 97 -42.0893 98 -43.1182 99 -42.0610 100 -41.9612 101 -41.8789 102 -41.7013 103 -42.3401 104 -42.5820 105 -41.8637 106 -42.4678 107 -42.7224 108 -43.0275 109 -41.4772 110 -42.0218 111 -41.9220 112 -42.3387 113 -42.1785 114 -42.4545 115 -41.9416 116 -41.9243 117 -42.3294 118 -42.4319 119 -42.5947 120 -43.3064 121 -41.2754 122 -42.5545 123 -41.5524 124 -40.7684 125 -41.9527 126 -42.2243 127 -41.7195 128 -41.6068 129 -42.3992 130 -42.3039 E-fermi : -3.4996 XC(G=0): -4.1752 alpha+bet : -3.3226 Fermi energy: -3.4996232511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8876 2.00000 2 -31.8151 2.00000 3 -31.5869 2.00000 4 -31.5396 2.00000 5 -31.3982 2.00000 6 -31.3900 2.00000 7 -31.2262 2.00000 8 -31.2187 2.00000 9 -27.3884 2.00000 10 -27.0122 2.00000 11 -26.7910 2.00000 12 -26.6904 2.00000 13 -26.6742 2.00000 14 -26.6687 2.00000 15 -26.3120 2.00000 16 -26.2357 2.00000 17 -24.3916 2.00000 18 -24.1306 2.00000 19 -24.1144 2.00000 20 -24.0315 2.00000 21 -23.9148 2.00000 22 -23.7342 2.00000 23 -23.7188 2.00000 24 -23.7137 2.00000 25 -23.6532 2.00000 26 -23.6288 2.00000 27 -23.4269 2.00000 28 -23.4149 2.00000 29 -23.3910 2.00000 30 -23.3791 2.00000 31 -23.3559 2.00000 32 -23.3341 2.00000 33 -23.1948 2.00000 34 -23.1661 2.00000 35 -23.1494 2.00000 36 -23.1176 2.00000 37 -23.1142 2.00000 38 -22.9322 2.00000 39 -22.9127 2.00000 40 -22.8868 2.00000 41 -22.8072 2.00000 42 -22.7792 2.00000 43 -22.6591 2.00000 44 -22.6332 2.00000 45 -22.6103 2.00000 46 -22.5762 2.00000 47 -22.5482 2.00000 48 -22.5230 2.00000 49 -22.4648 2.00000 50 -22.4589 2.00000 51 -22.4534 2.00000 52 -22.4362 2.00000 53 -22.4253 2.00000 54 -22.4079 2.00000 55 -22.3214 2.00000 56 -22.3198 2.00000 57 -22.2965 2.00000 58 -22.2565 2.00000 59 -22.1866 2.00000 60 -22.0239 2.00000 61 -21.8714 2.00000 62 -21.7459 2.00000 63 -17.3520 2.00000 64 -17.1820 2.00000 65 -17.1438 2.00000 66 -16.8940 2.00000 67 -16.6707 2.00000 68 -16.4392 2.00000 69 -16.4286 2.00000 70 -16.2429 2.00000 71 -15.4540 2.00000 72 -15.3827 2.00000 73 -15.3541 2.00000 74 -15.3356 2.00000 75 -15.3181 2.00000 76 -15.2539 2.00000 77 -15.1267 2.00000 78 -15.1044 2.00000 79 -15.1023 2.00000 80 -15.0892 2.00000 81 -15.0588 2.00000 82 -15.0280 2.00000 83 -14.9707 2.00000 84 -14.9321 2.00000 85 -14.9110 2.00000 86 -14.8886 2.00000 87 -14.8694 2.00000 88 -14.8594 2.00000 89 -14.8316 2.00000 90 -14.7741 2.00000 91 -14.7530 2.00000 92 -14.7427 2.00000 93 -14.7052 2.00000 94 -14.6810 2.00000 95 -13.0542 2.00000 96 -12.9352 2.00000 97 -12.6458 2.00000 98 -12.6402 2.00000 99 -12.5303 2.00000 100 -12.3771 2.00000 101 -12.1801 2.00000 102 -12.1236 2.00000 103 -12.0021 2.00000 104 -11.8022 2.00000 105 -11.7916 2.00000 106 -11.7553 2.00000 107 -11.7304 2.00000 108 -11.6571 2.00000 109 -11.5829 2.00000 110 -11.5730 2.00000 111 -11.4459 2.00000 112 -11.3944 2.00000 113 -11.2996 2.00000 114 -11.2740 2.00000 115 -11.1849 2.00000 116 -11.0781 2.00000 117 -11.0464 2.00000 118 -11.0219 2.00000 119 -10.9788 2.00000 120 -10.9477 2.00000 121 -10.9299 2.00000 122 -10.8094 2.00000 123 -10.7756 2.00000 124 -10.6199 2.00000 125 -10.5353 2.00000 126 -10.4767 2.00000 127 -10.3527 2.00000 128 -10.3336 2.00000 129 -10.2887 2.00000 130 -10.2475 2.00000 131 -10.1526 2.00000 132 -10.0711 2.00000 133 -10.0568 2.00000 134 -9.9943 2.00000 135 -9.9579 2.00000 136 -9.8507 2.00000 137 -9.7930 2.00000 138 -9.6961 2.00000 139 -9.6502 2.00000 140 -9.5772 2.00000 141 -9.4706 2.00000 142 -9.4433 2.00000 143 -9.3860 2.00000 144 -9.3629 2.00000 145 -9.3262 2.00000 146 -9.3019 2.00000 147 -9.2886 2.00000 148 -9.2570 2.00000 149 -9.1527 2.00000 150 -9.1060 2.00000 151 -9.0749 2.00000 152 -9.0636 2.00000 153 -9.0130 2.00000 154 -8.9460 2.00000 155 -8.8731 2.00000 156 -8.8559 2.00000 157 -8.7481 2.00000 158 -8.5455 2.00000 159 -8.5326 2.00000 160 -8.4777 2.00000 161 -8.3006 2.00000 162 -8.1990 2.00000 163 -8.1803 2.00000 164 -8.1070 2.00000 165 -8.1018 2.00000 166 -7.8333 2.00000 167 -7.7795 2.00000 168 -7.6925 2.00000 169 -7.5281 2.00000 170 -7.5044 2.00000 171 -7.4188 2.00000 172 -7.2535 2.00000 173 -7.1741 2.00000 174 -7.1521 2.00000 175 -7.1085 2.00000 176 -7.0766 2.00000 177 -7.0332 2.00000 178 -7.0009 2.00000 179 -6.9923 2.00000 180 -6.9260 2.00000 181 -6.8930 2.00000 182 -6.8925 2.00000 183 -6.8593 2.00000 184 -6.8266 2.00000 185 -6.7719 2.00000 186 -6.7459 2.00000 187 -6.7140 2.00000 188 -6.7096 2.00000 189 -6.6587 2.00000 190 -6.6360 2.00000 191 -6.6174 2.00000 192 -6.5752 2.00000 193 -6.5393 2.00000 194 -6.5125 2.00000 195 -6.4940 2.00000 196 -6.4764 2.00000 197 -6.4493 2.00000 198 -6.3944 2.00000 199 -6.3728 2.00000 200 -6.3628 2.00000 201 -6.3417 2.00000 202 -6.3094 2.00000 203 -6.2767 2.00000 204 -6.2498 2.00000 205 -6.2269 2.00000 206 -6.2237 2.00000 207 -6.1885 2.00000 208 -6.1619 2.00000 209 -6.1492 2.00000 210 -6.0984 2.00000 211 -6.0740 2.00000 212 -6.0178 2.00000 213 -6.0063 2.00000 214 -5.9964 2.00000 215 -5.9718 2.00000 216 -5.9602 2.00000 217 -5.9188 2.00000 218 -5.8915 2.00000 219 -5.7665 2.00000 220 -5.7435 2.00000 221 -5.7129 2.00000 222 -5.6896 2.00000 223 -5.6669 2.00000 224 -5.6640 2.00000 225 -5.6463 2.00000 226 -5.6241 2.00000 227 -5.6058 2.00000 228 -5.5856 2.00000 229 -5.5413 2.00000 230 -5.5166 2.00000 231 -5.4748 2.00000 232 -5.4586 2.00000 233 -5.4078 2.00000 234 -5.3188 2.00000 235 -5.2813 2.00000 236 -5.2387 2.00000 237 -5.2007 2.00000 238 -5.1802 2.00000 239 -5.1643 2.00000 240 -5.1341 2.00000 241 -5.1174 2.00000 242 -5.0583 2.00000 243 -4.9564 2.00000 244 -4.9522 2.00000 245 -4.9118 2.00000 246 -4.8813 2.00000 247 -4.8410 2.00000 248 -4.7693 2.00000 249 -4.7553 2.00000 250 -4.7445 2.00000 251 -4.7102 2.00000 252 -4.6789 2.00000 253 -4.6516 2.00000 254 -4.6159 2.00000 255 -4.5959 2.00000 256 -4.5738 2.00000 257 -4.5578 2.00000 258 -4.5520 2.00000 259 -4.5397 2.00000 260 -4.4925 2.00000 261 -4.4838 2.00000 262 -4.4612 2.00000 263 -4.4469 2.00000 264 -4.3986 2.00000 265 -4.3965 2.00000 266 -4.3612 2.00000 267 -4.3503 2.00000 268 -4.3451 2.00000 269 -4.3108 2.00000 270 -4.2914 2.00000 271 -4.2273 2.00000 272 -4.1747 2.00000 273 -4.1452 2.00000 274 -4.1001 2.00000 275 -4.0857 2.00000 276 -4.0790 2.00000 277 -4.0656 2.00000 278 -3.9033 2.00000 279 -3.8855 2.00000 280 -3.7761 2.00000 281 0.7246 0.00000 282 1.0730 0.00000 283 1.5772 0.00000 284 1.6413 0.00000 285 1.7570 0.00000 286 1.8782 0.00000 287 2.0454 0.00000 288 2.4290 0.00000 289 2.4698 0.00000 290 2.6338 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----------------------------------------------------------------------------------------------- 0.513E+02 -.317E+01 0.133E+02 -.526E-12 -.153E-12 -.387E-12 -.511E+02 0.311E+01 -.135E+02 -.486E-01 0.591E-01 0.173E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23042 8.26716 3.86673 -0.002394 -0.002102 0.003326 5.34360 7.89164 6.45274 0.008118 -0.002359 -0.002875 5.61631 13.12572 5.99601 -0.001510 0.004626 0.004442 5.74388 2.86155 6.62887 0.005283 0.007105 -0.000111 0.07426 0.05313 6.20301 0.000413 -0.003305 -0.003978 3.77239 0.22815 3.60121 -0.012634 0.006370 0.007192 2.87216 4.84939 4.23603 0.001585 -0.006988 0.001231 2.73929 10.91985 4.48148 0.010236 -0.007514 0.004885 8.97062 12.22058 4.74868 -0.010188 0.011635 0.007048 8.86783 4.02572 5.09714 -0.002317 -0.002405 -0.001843 1.88551 13.15632 1.55402 -0.019486 -0.002612 0.000828 1.75018 2.88321 8.54867 0.001522 0.023991 -0.003813 1.67366 7.60068 1.52432 0.007477 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0.000387 -0.001118 0.002142 4.21772 11.87838 8.75295 -0.008077 0.017426 0.011895 4.70012 4.63583 8.98653 0.015927 -0.019463 0.011875 8.92447 12.10408 8.38843 -0.015644 0.021101 -0.016125 9.43999 3.91230 8.64842 -0.007459 -0.023742 -0.011714 7.03352 13.64633 8.25185 -0.007077 -0.000064 0.004316 7.44879 2.44426 8.78255 0.005758 -0.015516 -0.001631 9.27750 14.53982 8.47208 0.000605 -0.009836 -0.000805 0.15870 1.57118 8.50909 0.008004 0.005163 0.001231 5.22942 9.64615 8.74935 -0.001301 -0.012435 0.002879 3.64580 6.80354 8.50932 -0.015641 0.015486 0.003764 2.81690 9.91028 8.48269 0.013171 -0.010807 0.011344 2.36976 4.76431 8.30395 -0.012058 -0.001953 0.005938 8.58198 13.48443 6.39581 -0.003237 0.004220 -0.032811 8.63394 2.69037 6.67434 0.008682 0.004540 -0.014886 4.33404 10.59359 6.69309 -0.015411 -0.011628 0.007889 4.16118 5.27810 6.69638 0.010842 0.004224 -0.015218 0.56731 7.23412 8.81128 -0.005695 -0.012410 -0.008880 2.89743 7.30616 -0.06289 -0.003647 0.020774 0.002136 7.32626 11.04885 5.29204 0.006990 -0.002342 0.004381 7.40506 5.17246 5.90842 0.005173 0.004971 -0.013316 2.26714 15.22938 9.27326 0.016816 0.001038 -0.028137 2.81753 1.72687 9.77114 -0.011565 0.021761 0.003718 6.87277 11.31084 10.06085 0.013994 0.003920 0.005897 7.20858 5.66736 8.44160 0.001389 -0.008607 0.011085 0.50827 11.12562 6.15852 -0.006295 0.009491 -0.015995 0.73741 5.14056 6.08766 0.002868 -0.008370 0.000481 3.24374 7.39746 2.78659 -0.007212 -0.025805 -0.000818 4.54963 4.46973 1.08140 0.007946 0.011246 0.009206 3.48327 11.90766 1.90520 -0.005536 -0.002087 0.005228 8.58205 4.69695 1.45394 0.009106 0.007868 0.001331 8.59342 9.85650 1.43819 0.023890 0.001983 0.026043 1.35237 5.32763 1.85330 -0.004328 0.006316 -0.003336 0.55630 11.72320 1.29480 0.008304 0.020732 -0.000297 9.30970 7.02343 1.70437 0.003953 -0.008441 -0.011132 1.37414 9.50377 1.90236 -0.020370 0.027425 0.011262 4.17755 2.03281 0.75154 0.008821 0.012774 0.028346 3.60824 14.26671 1.79904 -0.000618 -0.004902 -0.004930 6.28498 2.97227 1.68622 0.010676 -0.001086 -0.003499 5.73341 12.96419 1.76792 0.005110 0.027160 0.008854 9.26571 5.52997 3.63212 0.014057 0.004010 -0.020065 0.02796 10.74709 3.46024 -0.014686 -0.013012 0.043830 4.22594 2.94505 3.01398 -0.005933 -0.013868 -0.012443 4.40048 13.14114 3.80374 -0.007566 -0.024145 0.019546 8.31950 1.42444 0.19799 -0.005924 0.013620 0.015228 4.81653 -1.51589 9.97014 -0.021573 0.014592 -0.003864 0.77584 2.89842 4.26339 0.004671 0.008103 0.029798 1.06018 13.39542 3.97414 -0.001906 0.003575 -0.014815 6.86618 6.70165 0.34715 0.013921 -0.007185 0.002811 5.12061 8.76782 0.56985 0.002847 0.013773 0.020762 1.44246 0.82163 -0.13235 0.007560 0.011989 -0.002338 1.02261 14.38621 0.28550 -0.008665 -0.011089 -0.003345 7.46413 2.84977 4.12382 -0.006476 0.014163 -0.016003 7.71232 13.38605 3.61153 0.005564 -0.032989 -0.009694 5.08298 0.19290 7.95701 -0.010312 -0.010200 -0.001250 -0.26921 7.52055 8.34604 0.002181 0.004145 0.006731 0.55056 6.26184 8.90990 0.004050 0.007237 0.001787 3.72224 7.85970 0.07149 -0.011872 -0.008806 -0.005224 3.18772 6.37726 -0.14918 0.018260 -0.040977 0.011783 6.65411 10.65902 4.67426 -0.008097 -0.000749 0.003025 6.71425 5.51147 5.29740 0.006246 -0.005575 0.006921 7.52632 10.34901 5.97116 -0.007770 0.001405 0.005662 7.27343 5.44876 6.87876 -0.000793 0.003254 0.010947 2.45956 15.00028 8.31871 -0.013976 -0.000140 0.020536 2.59682 0.74733 9.61350 -0.010364 -0.034683 -0.009439 1.31461 14.97844 9.34606 -0.017165 -0.002325 -0.002110 3.78681 1.80577 9.79597 0.019170 0.007957 0.002037 7.73617 11.39677 9.57173 0.001298 -0.004746 -0.000284 7.93819 5.08496 8.75700 -0.002612 0.001259 -0.003288 6.40547 10.50915 9.67986 0.002462 0.001079 -0.005692 6.37470 5.29061 8.82271 0.008070 -0.003829 -0.007733 0.23542 10.17862 6.19715 0.001089 -0.002416 0.003372 0.85499 6.10074 5.90326 0.004652 0.008219 -0.001874 0.27325 11.45771 7.07064 0.002800 0.004873 0.012023 1.21802 4.97460 6.93455 0.000704 0.003172 0.003708 3.69845 8.17701 3.20491 -0.002102 0.021246 0.010921 4.00379 6.78158 2.64538 -0.006133 -0.003570 -0.011559 7.66356 1.87242 0.77618 0.013517 -0.015148 -0.012467 7.83230 1.23263 -0.61983 0.012635 0.012046 -0.002877 5.04469 -0.81248 9.27631 -0.004125 -0.007935 0.003749 3.82335 -1.49888 9.97239 0.015818 0.001016 -0.003449 1.40512 2.57993 4.96614 0.000105 0.001350 -0.001884 1.74652 13.63323 4.65957 0.019810 0.016011 0.023591 0.58417 2.08527 3.72284 -0.006745 -0.022196 -0.017678 0.74352 14.32702 3.69044 -0.002189 0.007434 0.015592 6.25167 7.48661 0.39483 -0.003773 0.007497 0.007087 5.16114 9.06310 1.52763 0.007321 -0.005977 -0.024848 7.75792 7.03958 0.60672 -0.000712 0.000636 0.001032 5.34928 9.56692 0.06047 -0.007537 0.003843 0.007280 0.60869 1.26168 0.16002 0.002251 -0.000382 0.002056 0.06226 14.31094 0.16432 -0.005236 -0.000273 -0.005960 2.20858 1.29270 0.25501 -0.012505 -0.000231 -0.002029 1.25888 15.38810 0.16952 0.000571 0.001943 0.006360 7.37301 1.89899 4.38999 -0.005721 -0.011191 0.005577 7.52772 14.31022 3.89153 -0.009460 0.029215 0.008804 7.02129 2.91041 3.23149 0.007732 0.004816 0.014161 7.03988 13.17021 2.90042 -0.009070 0.000755 -0.004563 5.88556 0.02233 7.41246 0.000685 0.004128 -0.004628 4.34636 -0.10001 7.36575 -0.003365 0.004890 -0.002959 ----------------------------------------------------------------------------------- total drift: 0.087075 -0.001289 -0.021919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7144142659 eV energy without entropy= -680.7144142659 energy(sigma->0) = -680.71441427 d Force = 0.2757272E-04[ 0.127E-04, 0.425E-04] d Energy = 0.1925284E-04 0.832E-05 d Force =-0.1129743E+01[-0.113E+01,-0.113E+01] d Ewald =-0.1129743E+01 0.314E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1372593E-03 (-0.3051806E-01) number of electron 560.0000066 magnetization augmentation part 34.7856579 magnetization free energy = -0.671163877912E+03 energy without entropy= -0.671163877912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6761776E-03 (-0.7652778E-03) number of electron 560.0000066 magnetization augmentation part 34.7852849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.671164554089E+03 energy without entropy= -0.671164554089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4440278E-04 (-0.2133051E-04) number of electron 560.0000066 magnetization augmentation part 34.7852849 magnetization free energy = -0.671164509686E+03 energy without entropy= -0.671164509686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0810 2 -39.1635 3 -38.4734 4 -38.8621 5 -38.4792 6 -38.6856 7 -38.8055 8 -38.6540 9 -42.9558 10 -42.7228 11 -43.1104 12 -43.4509 13 -43.6782 14 -43.5728 15 -43.4124 16 -43.3872 17 -98.3494 18 -98.3440 19 -98.3196 20 -98.6297 21 -98.9649 22 -98.3393 23 -98.0108 24 -97.8090 25 -97.5448 26 -96.9959 27 -96.8238 28 -97.4556 29 -96.8401 30 -96.5829 31 -97.6467 32 -97.2164 33 -78.1705 34 -78.0075 35 -77.8637 36 -78.0868 37 -78.2381 38 -77.7528 39 -77.6621 40 -77.9744 41 -77.6740 42 -78.4050 43 -78.1101 44 -78.5761 45 -78.0285 46 -78.0787 47 -77.7031 48 -78.0421 49 -79.5559 50 -79.6221 51 -78.9570 52 -78.5631 53 -78.7475 54 -79.2032 55 -78.7973 56 -78.3218 57 -78.7323 58 -78.9847 59 -79.5070 60 -77.7313 61 -77.5055 62 -78.6469 63 -77.5153 64 -78.4191 65 -78.0514 66 -78.6745 67 -78.1038 68 -77.4310 69 -77.4986 70 -77.9359 71 -77.4055 72 -78.5613 73 -78.0315 74 -77.5507 75 -77.3640 76 -77.8674 77 -78.9715 78 -78.6891 79 -79.1955 80 -79.1295 81 -79.5237 82 -77.8880 83 -78.4642 84 -78.5097 85 -78.6339 86 -78.8321 87 -42.5091 88 -43.2346 89 -42.6982 90 -43.3623 91 -42.3817 92 -42.3919 93 -42.2997 94 -41.4705 95 -41.9404 96 -41.9204 97 -42.0808 98 -43.1119 99 -42.0638 100 -41.9657 101 -41.8796 102 -41.7062 103 -42.3388 104 -42.5767 105 -41.8567 106 -42.4682 107 -42.7132 108 -43.0285 109 -41.4826 110 -42.0177 111 -41.9274 112 -42.3483 113 -42.1845 114 -42.4536 115 -41.9339 116 -41.9244 117 -42.3230 118 -42.4393 119 -42.5930 120 -43.3086 121 -41.2752 122 -42.5516 123 -41.5604 124 -40.7669 125 -41.9450 126 -42.2064 127 -41.7225 128 -41.6084 129 -42.4019 130 -42.3079 E-fermi : -3.4982 XC(G=0): -4.1704 alpha+bet : -3.3226 Fermi energy: -3.4982063639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8873 2.00000 2 -31.8141 2.00000 3 -31.5880 2.00000 4 -31.5397 2.00000 5 -31.3985 2.00000 6 -31.3882 2.00000 7 -31.2258 2.00000 8 -31.2179 2.00000 9 -27.3900 2.00000 10 -27.0099 2.00000 11 -26.7936 2.00000 12 -26.6921 2.00000 13 -26.6789 2.00000 14 -26.6693 2.00000 15 -26.3092 2.00000 16 -26.2333 2.00000 17 -24.3902 2.00000 18 -24.1282 2.00000 19 -24.1145 2.00000 20 -24.0312 2.00000 21 -23.9131 2.00000 22 -23.7350 2.00000 23 -23.7164 2.00000 24 -23.7132 2.00000 25 -23.6516 2.00000 26 -23.6273 2.00000 27 -23.4282 2.00000 28 -23.4158 2.00000 29 -23.3881 2.00000 30 -23.3797 2.00000 31 -23.3557 2.00000 32 -23.3365 2.00000 33 -23.1890 2.00000 34 -23.1678 2.00000 35 -23.1518 2.00000 36 -23.1163 2.00000 37 -23.1133 2.00000 38 -22.9310 2.00000 39 -22.9110 2.00000 40 -22.8872 2.00000 41 -22.8107 2.00000 42 -22.7832 2.00000 43 -22.6598 2.00000 44 -22.6314 2.00000 45 -22.6151 2.00000 46 -22.5777 2.00000 47 -22.5473 2.00000 48 -22.5197 2.00000 49 -22.4678 2.00000 50 -22.4575 2.00000 51 -22.4539 2.00000 52 -22.4404 2.00000 53 -22.4251 2.00000 54 -22.4090 2.00000 55 -22.3241 2.00000 56 -22.3220 2.00000 57 -22.2980 2.00000 58 -22.2591 2.00000 59 -22.1879 2.00000 60 -22.0136 2.00000 61 -21.8641 2.00000 62 -21.7473 2.00000 63 -17.3502 2.00000 64 -17.1807 2.00000 65 -17.1437 2.00000 66 -16.8930 2.00000 67 -16.6693 2.00000 68 -16.4386 2.00000 69 -16.4296 2.00000 70 -16.2447 2.00000 71 -15.4537 2.00000 72 -15.3825 2.00000 73 -15.3531 2.00000 74 -15.3350 2.00000 75 -15.3172 2.00000 76 -15.2531 2.00000 77 -15.1269 2.00000 78 -15.1055 2.00000 79 -15.1031 2.00000 80 -15.0902 2.00000 81 -15.0591 2.00000 82 -15.0281 2.00000 83 -14.9691 2.00000 84 -14.9304 2.00000 85 -14.9113 2.00000 86 -14.8888 2.00000 87 -14.8694 2.00000 88 -14.8580 2.00000 89 -14.8312 2.00000 90 -14.7733 2.00000 91 -14.7523 2.00000 92 -14.7423 2.00000 93 -14.7045 2.00000 94 -14.6803 2.00000 95 -13.0533 2.00000 96 -12.9375 2.00000 97 -12.6427 2.00000 98 -12.6392 2.00000 99 -12.5301 2.00000 100 -12.3758 2.00000 101 -12.1781 2.00000 102 -12.1207 2.00000 103 -12.0024 2.00000 104 -11.8029 2.00000 105 -11.7910 2.00000 106 -11.7533 2.00000 107 -11.7256 2.00000 108 -11.6567 2.00000 109 -11.5817 2.00000 110 -11.5714 2.00000 111 -11.4453 2.00000 112 -11.3967 2.00000 113 -11.3006 2.00000 114 -11.2763 2.00000 115 -11.1876 2.00000 116 -11.0769 2.00000 117 -11.0460 2.00000 118 -11.0235 2.00000 119 -10.9769 2.00000 120 -10.9455 2.00000 121 -10.9271 2.00000 122 -10.8111 2.00000 123 -10.7758 2.00000 124 -10.6203 2.00000 125 -10.5384 2.00000 126 -10.4762 2.00000 127 -10.3527 2.00000 128 -10.3333 2.00000 129 -10.2890 2.00000 130 -10.2454 2.00000 131 -10.1525 2.00000 132 -10.0713 2.00000 133 -10.0577 2.00000 134 -9.9950 2.00000 135 -9.9577 2.00000 136 -9.8509 2.00000 137 -9.7934 2.00000 138 -9.6972 2.00000 139 -9.6494 2.00000 140 -9.5771 2.00000 141 -9.4717 2.00000 142 -9.4416 2.00000 143 -9.3857 2.00000 144 -9.3628 2.00000 145 -9.3252 2.00000 146 -9.3019 2.00000 147 -9.2877 2.00000 148 -9.2555 2.00000 149 -9.1519 2.00000 150 -9.1054 2.00000 151 -9.0736 2.00000 152 -9.0624 2.00000 153 -9.0105 2.00000 154 -8.9449 2.00000 155 -8.8719 2.00000 156 -8.8562 2.00000 157 -8.7468 2.00000 158 -8.5455 2.00000 159 -8.5330 2.00000 160 -8.4771 2.00000 161 -8.2997 2.00000 162 -8.1991 2.00000 163 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-6.0053 2.00000 214 -5.9952 2.00000 215 -5.9710 2.00000 216 -5.9593 2.00000 217 -5.9184 2.00000 218 -5.8921 2.00000 219 -5.7642 2.00000 220 -5.7447 2.00000 221 -5.7137 2.00000 222 -5.6889 2.00000 223 -5.6661 2.00000 224 -5.6628 2.00000 225 -5.6471 2.00000 226 -5.6240 2.00000 227 -5.6046 2.00000 228 -5.5851 2.00000 229 -5.5412 2.00000 230 -5.5164 2.00000 231 -5.4739 2.00000 232 -5.4568 2.00000 233 -5.4066 2.00000 234 -5.3185 2.00000 235 -5.2808 2.00000 236 -5.2376 2.00000 237 -5.1998 2.00000 238 -5.1800 2.00000 239 -5.1637 2.00000 240 -5.1330 2.00000 241 -5.1171 2.00000 242 -5.0580 2.00000 243 -4.9556 2.00000 244 -4.9521 2.00000 245 -4.9116 2.00000 246 -4.8804 2.00000 247 -4.8412 2.00000 248 -4.7699 2.00000 249 -4.7551 2.00000 250 -4.7452 2.00000 251 -4.7122 2.00000 252 -4.6784 2.00000 253 -4.6517 2.00000 254 -4.6159 2.00000 255 -4.5965 2.00000 256 -4.5726 2.00000 257 -4.5584 2.00000 258 -4.5518 2.00000 259 -4.5386 2.00000 260 -4.4930 2.00000 261 -4.4841 2.00000 262 -4.4615 2.00000 263 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-.122E+02 0.920E+02 -.378E+02 0.140E+01 -.756E+01 -.233E+01 0.619E-04 0.344E-03 -.302E-03 0.186E+02 0.161E+02 0.109E+03 -.219E+02 -.156E+02 -.116E+03 0.332E+01 -.525E+00 0.667E+01 -.169E-03 -.108E-02 0.587E-03 0.250E+02 0.227E+01 0.131E+03 -.299E+02 -.394E+01 -.137E+03 0.490E+01 0.169E+01 0.530E+01 0.972E-04 0.253E-04 -.142E-02 -.594E+02 0.970E+01 -.385E+02 0.661E+02 -.110E+02 0.342E+02 -.664E+01 0.131E+01 0.432E+01 0.435E-03 0.514E-03 0.189E-02 0.530E+02 0.165E+02 -.253E+02 -.590E+02 -.188E+02 0.206E+02 0.599E+01 0.223E+01 0.463E+01 0.336E-03 -.188E-03 0.102E-02 ----------------------------------------------------------------------------------------------- 0.512E+02 -.374E+01 0.133E+02 -.355E-12 -.355E-14 0.855E-11 -.510E+02 0.377E+01 -.134E+02 -.992E-01 0.249E-01 0.768E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.23063 8.26689 3.86724 -0.000647 -0.002079 0.004249 5.34433 7.89166 6.45299 0.005104 -0.003748 -0.002109 5.61567 13.12628 5.99675 -0.001382 0.004426 -0.001237 5.74422 2.86184 6.62914 0.005002 0.005432 -0.000370 0.07392 0.05375 6.20298 0.000796 -0.005747 -0.004017 3.77142 0.22917 3.60185 -0.011315 0.006267 0.006754 2.87232 4.84886 4.23618 0.001889 -0.008170 0.000158 2.73938 10.91911 4.48112 0.007220 -0.004805 0.003681 8.97010 12.22070 4.74874 -0.006346 0.006275 0.005499 8.86769 4.02543 5.09690 -0.001264 -0.001959 0.000183 1.88459 13.15631 1.55559 -0.015387 -0.004484 0.006212 1.75075 2.88410 8.54883 -0.002011 0.013438 -0.001390 1.67404 7.60066 1.52464 -0.000765 -0.011964 0.016853 2.21763 8.10045 8.09095 0.007802 0.005128 0.000588 6.55024 4.97733 1.37119 0.018460 0.009719 0.005510 5.73993 12.85721 9.48109 0.012424 0.001319 0.000516 8.49959 13.44460 7.89764 0.014177 -0.003696 -0.018989 8.75236 2.63864 8.17621 0.029794 0.034932 -0.016244 4.16840 10.49621 8.15909 -0.020805 -0.019434 -0.007190 3.76159 5.35405 8.11880 -0.002235 -0.005795 -0.006709 -0.07354 5.58103 2.16899 0.001739 -0.011352 0.014968 0.19549 10.45686 1.98843 0.022636 -0.017292 0.009277 4.72823 3.05544 1.62584 0.006443 0.003464 -0.010186 4.38128 13.06214 2.32503 0.011159 -0.007146 0.014419 2.03313 7.96796 5.72303 0.000111 -0.008207 0.000411 8.28882 8.67290 6.94297 0.003343 0.005115 0.002320 2.83280 14.53808 6.31109 -0.002076 0.002121 -0.004911 2.69910 2.12392 6.42434 0.003216 0.003788 -0.000369 6.61817 0.04660 5.15308 -0.007729 -0.000666 -0.004778 0.56840 0.09313 3.12283 -0.004436 -0.001506 0.001395 5.90068 6.04022 3.47272 -0.003778 0.001456 0.005464 5.32340 9.47304 3.57631 -0.000816 -0.002538 0.002143 4.21790 11.87854 8.75309 -0.006130 0.019512 0.006767 4.70108 4.63523 8.98603 -0.005209 -0.007292 0.009209 8.92435 12.10466 8.38766 -0.002607 0.004713 -0.002791 9.43990 3.91231 8.64822 -0.006912 -0.011358 -0.003161 7.03386 13.64657 8.25169 -0.018781 0.004625 0.010852 7.44962 2.44370 8.78253 -0.028109 -0.019176 0.014216 9.27754 14.54018 8.47179 0.003029 -0.008501 -0.002640 0.15930 1.57181 8.50861 0.007783 -0.000973 0.011010 5.22945 9.64638 8.74852 0.002911 -0.008249 0.004774 3.64597 6.80373 8.50924 -0.002975 -0.004038 0.001386 2.81705 9.91002 8.48323 0.029136 0.001453 0.003705 2.36988 4.76463 8.30418 -0.003662 -0.000547 -0.000809 8.58170 13.48473 6.39514 -0.002650 0.008597 -0.018802 8.63432 2.69032 6.67404 0.005344 0.005251 0.002485 4.33312 10.59373 6.69288 -0.008500 -0.003866 -0.008884 4.16149 5.27809 6.69614 0.012062 0.003359 -0.019147 0.56789 7.23368 8.81128 -0.005474 0.003375 -0.011821 2.89758 7.30536 -0.06228 -0.002298 -0.038294 -0.006474 7.32581 11.04909 5.29286 0.002983 0.002352 0.000004 7.40565 5.17308 5.90813 0.008664 0.005692 0.006565 2.26720 15.22952 9.27252 -0.018528 0.002288 0.003540 2.81748 1.72684 9.77133 0.002010 0.007573 0.002358 6.87297 11.31094 10.06088 0.013500 0.003578 0.004181 7.20844 5.66712 8.44202 0.007243 0.017061 -0.009189 0.50818 11.12605 6.15816 -0.010670 0.020097 0.001610 0.73744 5.14030 6.08775 0.002502 0.000637 -0.005351 3.24339 7.39654 2.78663 -0.001345 0.005936 0.018225 4.55064 4.47033 1.08043 0.002603 0.002955 0.012113 3.48373 11.90791 1.90478 -0.007764 -0.006597 -0.008505 8.58217 4.69731 1.45374 0.007406 -0.000304 0.000481 8.59407 9.85562 1.43930 -0.026894 -0.012535 -0.003983 1.35251 5.32768 1.85342 -0.008266 0.003517 -0.002422 0.55621 11.72290 1.29536 0.002452 0.031172 -0.010303 9.30999 7.02317 1.70435 0.002810 0.000757 -0.009930 1.37335 9.50424 1.90290 0.003706 0.009690 0.005847 4.17800 2.03374 0.75016 -0.000115 0.000027 0.008085 3.60739 14.26703 1.80078 -0.001501 -0.005993 -0.005104 6.28575 2.97239 1.68599 -0.009519 0.000369 -0.010453 5.73350 12.96600 1.76805 0.009984 0.029425 -0.009090 9.26599 5.52980 3.63202 0.000145 0.004737 -0.015451 0.02745 10.74655 3.46095 -0.016908 -0.012163 0.013234 4.22564 2.94432 3.01278 -0.008304 -0.011194 -0.015184 4.40084 13.13889 3.80429 -0.009062 -0.016745 -0.009569 8.31956 1.42394 0.19728 -0.004393 -0.001417 -0.013470 4.81619 -1.51529 9.97006 0.004422 0.001274 0.000359 0.77562 2.89789 4.26395 -0.010874 0.003782 -0.001473 1.06070 13.39528 3.97321 -0.004772 0.002576 -0.022903 6.86617 6.70191 0.34752 0.014018 0.005766 0.003664 5.12074 8.76799 0.57063 0.000891 -0.002047 0.001886 1.44252 0.82137 -0.13242 -0.014080 -0.007454 -0.012348 1.02266 14.38555 0.28613 -0.017330 0.000685 -0.004961 7.46377 2.85018 4.12362 -0.004962 -0.007214 0.000780 7.71210 13.38559 3.61152 0.007838 0.026424 0.019993 5.08268 0.19265 7.95659 -0.012954 -0.007282 0.010814 -0.26867 7.52074 8.34629 0.005435 0.002769 0.008056 0.55052 6.26182 8.91002 0.004497 -0.009857 0.003223 3.72200 7.85867 0.07184 0.001771 -0.000846 -0.003717 3.18840 6.37538 -0.14809 0.002899 0.007950 0.017307 6.65350 10.65916 4.67512 -0.004307 0.000379 0.005991 6.71406 5.51123 5.29797 -0.000889 -0.002610 -0.001530 7.52587 10.34962 5.97207 -0.006445 -0.003942 0.008666 7.27377 5.44888 6.87894 0.001269 -0.000644 0.000763 2.45890 15.00043 8.31869 -0.006417 -0.005739 -0.007530 2.59626 0.74676 9.61372 -0.004213 -0.017249 -0.009492 1.31399 14.97836 9.34578 0.011799 0.005264 -0.005070 3.78721 1.80564 9.79541 -0.000244 0.003795 0.001573 7.73634 11.39683 9.57183 0.002251 -0.004431 -0.000372 7.93818 5.08513 8.75683 0.007414 -0.007277 0.002291 6.40575 10.50938 9.67943 0.002057 0.000582 -0.004783 6.37490 5.29014 8.82266 -0.004384 -0.010172 -0.001157 0.23509 10.17926 6.19740 0.000001 -0.007712 0.003237 0.85529 6.10067 5.90299 0.003935 -0.003069 0.001288 0.27382 11.45871 7.07077 0.006343 -0.002873 -0.005941 1.21788 4.97447 6.93464 0.001995 0.003290 0.005693 3.69820 8.17639 3.20594 -0.011634 -0.001127 -0.001436 4.00334 6.78071 2.64535 -0.002516 -0.004502 -0.012243 7.66384 1.87149 0.77526 0.000040 -0.005194 0.001275 7.83295 1.23499 -0.62201 0.022969 0.014553 0.013612 5.04445 -0.81245 9.27617 -0.002457 -0.000725 -0.002887 3.82363 -1.49868 9.97216 -0.007631 0.001573 -0.003396 1.40492 2.57968 4.96615 0.009900 -0.005361 0.009794 1.74741 13.63301 4.65833 0.018148 0.017106 0.023036 0.58373 2.08444 3.72275 -0.000965 -0.004187 -0.003217 0.74303 14.32678 3.69002 0.001017 0.005751 0.018435 6.25154 7.48739 0.39490 0.005146 -0.005566 0.007059 5.16174 9.06281 1.52787 0.007834 0.000906 -0.004844 7.75806 7.03998 0.60692 -0.005020 -0.001329 -0.000589 5.34840 9.56697 0.06103 -0.004618 0.012119 0.002873 0.60854 1.26099 0.16005 0.003326 0.000390 0.001645 0.06221 14.31026 0.16383 0.006925 -0.000262 -0.004287 2.20820 1.29220 0.25459 0.007268 0.012417 0.008238 1.25887 15.38761 0.17007 0.000401 -0.003389 0.005793 7.37245 1.89878 4.38963 -0.003389 0.009611 0.000482 7.52707 14.31100 3.89182 0.002519 -0.023836 -0.004958 7.02090 2.91099 3.23170 0.002023 0.005373 0.000124 7.03974 13.17057 2.90044 -0.013991 -0.003981 -0.010549 5.88505 0.02240 7.41195 0.006330 0.002058 -0.009662 4.34589 -0.09960 7.36560 -0.008609 0.001683 -0.008826 ----------------------------------------------------------------------------------- total drift: 0.063806 0.051115 -0.013130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.7152011286 eV energy without entropy= -680.7152011286 energy(sigma->0) = -680.71520113 d Force = 0.7408610E-03[ 0.287E-03, 0.119E-02] d Energy = 0.7868627E-03-0.460E-04 d Force =-0.5069308E+01[-0.507E+01,-0.507E+01] d Ewald =-0.5069308E+01-0.112E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000787 1 .order -0.000741 -0.001195 -0.000287 (g-gl).g = 0.242E-02 g.g = 0.293E-02 gl.gl = 0.391E-02 g(Force) = 0.293E-02 g(Stress)= 0.000E+00 ortho = 0.187E-03 gamma = 0.61914 trial = 0.39285 opt step = 0.51710 (harmonic = 0.51710) maximal distance =0.00310900 next E = -680.715201 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 7.9 % volume of typ 2: 2.4 % volume of typ 3: 1.0 % volume of typ 4: 0.9 % volume of typ 5: 2.5 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.052 6.053 0.269 8.374 2 2.042 6.029 0.237 8.308 3 2.071 6.102 0.342 8.515 4 2.041 6.035 0.244 8.320 5 2.058 6.066 0.287 8.411 6 2.030 6.003 0.197 8.230 7 2.049 6.056 0.276 8.381 8 2.050 6.057 0.275 8.381 9 0.251 0.373 0.240 0.864 10 0.259 0.397 0.262 0.918 11 0.271 0.389 0.247 0.907 12 0.275 0.389 0.240 0.905 13 0.271 0.391 0.249 0.911 14 0.288 0.399 0.239 0.926 15 0.272 0.386 0.237 0.894 16 0.298 0.431 0.273 1.001 17 1.050 1.897 0.811 3.758 18 1.055 1.906 0.813 3.774 19 1.051 1.898 0.811 3.760 20 1.052 1.901 0.811 3.765 21 1.054 1.904 0.810 3.768 22 1.049 1.898 0.818 3.765 23 1.056 1.892 0.787 3.735 24 1.056 1.903 0.804 3.763 25 1.316 2.863 0.003 4.183 26 1.318 2.854 0.003 4.174 27 1.317 2.850 0.002 4.170 28 1.316 2.869 0.003 4.189 29 1.317 2.849 0.002 4.168 30 1.318 2.850 0.003 4.172 31 1.316 2.872 0.004 4.191 32 1.317 2.858 0.003 4.178 33 1.258 2.924 0.014 4.195 34 1.275 2.886 0.018 4.179 35 1.271 2.887 0.017 4.175 36 1.266 2.890 0.015 4.171 37 1.253 2.932 0.012 4.198 38 1.279 2.885 0.020 4.183 39 1.272 2.897 0.018 4.188 40 1.269 2.900 0.016 4.184 41 1.272 2.888 0.017 4.177 42 1.258 2.923 0.014 4.195 43 1.257 2.921 0.014 4.191 44 1.258 2.922 0.013 4.193 45 1.257 2.921 0.014 4.191 46 1.259 2.922 0.014 4.194 47 1.270 2.896 0.017 4.183 48 1.269 2.896 0.017 4.182 49 1.232 2.985 0.012 4.228 50 1.234 2.978 0.012 4.224 51 1.237 2.979 0.012 4.228 52 1.232 2.993 0.010 4.235 53 1.239 2.958 0.012 4.210 54 1.233 2.981 0.011 4.226 55 1.235 2.976 0.012 4.222 56 1.241 2.960 0.013 4.214 57 1.238 2.975 0.012 4.225 58 1.235 2.988 0.012 4.234 59 1.236 2.984 0.012 4.231 60 1.265 2.886 0.014 4.165 61 1.268 2.890 0.015 4.173 62 1.265 2.914 0.016 4.195 63 1.277 2.886 0.020 4.183 64 1.273 2.886 0.017 4.177 65 1.258 2.931 0.015 4.204 66 1.266 2.901 0.014 4.180 67 1.254 2.924 0.013 4.190 68 1.277 2.880 0.019 4.176 69 1.266 2.893 0.015 4.174 70 1.262 2.892 0.012 4.166 71 1.274 2.884 0.018 4.176 72 1.263 2.917 0.015 4.195 73 1.257 2.925 0.013 4.195 74 1.269 2.894 0.017 4.180 75 1.269 2.904 0.016 4.190 76 1.242 2.946 0.014 4.203 77 1.233 2.981 0.011 4.225 78 1.239 2.978 0.012 4.228 79 1.242 2.952 0.011 4.205 80 1.233 2.981 0.012 4.226 81 1.239 2.958 0.013 4.210 82 1.238 2.963 0.013 4.214 83 1.232 2.984 0.011 4.226 84 1.232 2.985 0.011 4.228 85 1.229 2.986 0.011 4.227 86 1.245 2.948 0.014 4.207 87 0.142 0.006 0.000 0.148 88 0.151 0.006 0.000 0.158 89 0.142 0.006 0.000 0.148 90 0.152 0.006 0.000 0.158 91 0.147 0.006 0.000 0.153 92 0.151 0.006 0.000 0.157 93 0.146 0.006 0.000 0.152 94 0.136 0.006 0.000 0.142 95 0.146 0.006 0.000 0.152 96 0.136 0.006 0.000 0.142 97 0.147 0.006 0.000 0.153 98 0.155 0.006 0.000 0.161 99 0.144 0.006 0.000 0.150 100 0.151 0.006 0.000 0.157 101 0.141 0.006 0.000 0.148 102 0.147 0.006 0.000 0.154 103 0.150 0.006 0.000 0.157 104 0.150 0.006 0.000 0.156 105 0.144 0.006 0.000 0.150 106 0.148 0.006 0.000 0.154 107 0.145 0.006 0.000 0.151 108 0.149 0.006 0.000 0.155 109 0.151 0.006 0.000 0.158 110 0.159 0.006 0.000 0.165 111 0.139 0.006 0.000 0.145 112 0.146 0.006 0.000 0.152 113 0.148 0.006 0.000 0.154 114 0.145 0.006 0.000 0.151 115 0.145 0.006 0.000 0.151 116 0.137 0.006 0.000 0.143 117 0.143 0.006 0.000 0.150 118 0.143 0.006 0.000 0.149 119 0.148 0.006 0.000 0.154 120 0.155 0.006 0.000 0.161 121 0.148 0.006 0.000 0.154 122 0.156 0.006 0.000 0.163 123 0.152 0.006 0.000 0.158 124 0.130 0.006 0.000 0.136 125 0.147 0.006 0.000 0.153 126 0.149 0.006 0.000 0.156 127 0.143 0.006 0.000 0.150 128 0.140 0.006 0.000 0.146 129 0.151 0.006 0.000 0.157 130 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 111.68 248.20 11.38 371.25 total amount of memory used by VASP MPI-rank0 178876. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17494. kBytes fftplans : 12948. kBytes grid : 64530. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 87626.883 User time (sec): 84462.889 System time (sec): 3163.994 Elapsed time (sec): 87883.431 Maximum memory used (kb): 305128. Average memory used (kb): N/A Minor page faults: 43559900 Major page faults: 0 Voluntary context switches: 118129