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 2023.05.17 09:52:09 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 = car_100_0.05_D2_normal_700_realspace_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: car_100_0.05_D2_normal_700_realspace_211 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 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 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 16 4.02 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 13 3.93 4 4.26 3 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 11 4.02 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 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 0.250 0.000- 60 2.02 82 2.09 64 2.14 7 4.02 12 0.129 0.750 0.430- 53 2.07 35 2.07 43 2.12 13 0.500 0.000 0.002- 76 2.07 69 2.08 68 2.08 6 3.93 14 0.375 0.500 0.431- 49 2.07 42 2.08 41 2.08 2 3.93 15 0.746 0.750 0.003- 81 2.07 63 2.07 71 2.12 16 0.621 0.250 0.433- 34 2.02 56 2.09 38 2.14 4 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 3 2.90 34 0.472 0.260 0.371- 20 1.48 16 2.02 4 2.90 35 0.968 0.760 0.370- 17 1.48 12 2.07 36 0.968 0.240 0.370- 18 1.48 37 0.735 0.817 0.368- 17 1.48 3 2.82 38 0.735 0.183 0.368- 18 1.48 16 2.14 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 12 2.12 44 0.238 0.316 0.365- 20 1.50 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 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 12 2.07 54 0.205 0.136 0.402- 98 0.99 96 1.00 55 0.711 0.638 0.407- 101 0.98 99 0.98 56 0.711 0.362 0.407- 102 0.98 100 0.98 16 2.09 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 11 2.02 7 2.90 61 0.403 0.760 0.062- 24 1.48 8 2.90 62 0.907 0.260 0.063- 21 1.48 63 0.907 0.740 0.063- 22 1.48 15 2.07 64 0.140 0.317 0.065- 21 1.48 11 2.14 7 2.82 65 0.140 0.683 0.065- 22 1.48 8 2.82 66 0.938 0.411 0.063- 21 1.50 1 2.91 67 0.938 0.589 0.063- 22 1.50 1 2.91 68 0.434 0.090 0.061- 23 1.51 13 2.08 6 2.86 69 0.434 0.910 0.061- 24 1.51 13 2.08 6 2.86 70 0.637 0.184 0.068- 23 1.50 71 0.637 0.816 0.068- 24 1.50 15 2.12 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 13 2.07 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 81 0.670 0.636 0.031- 120 0.99 118 1.00 15 2.07 82 0.164 0.138 0.026- 123 0.98 121 0.98 11 2.09 83 0.164 0.862 0.026- 124 0.98 122 0.98 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 2 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 . The point group associated with its full space group is S_2 . 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 2 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 . The point group associated with its full space group is S_2 . Subroutine INISYM returns: Found 2 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 0.250200560 0.000244020 0.128950020 0.750200560 0.430005980 0.500000000 0.000000000 0.001656520 0.375000000 0.500000000 0.431418480 0.746049980 0.749799440 0.003069020 0.621049980 0.249799440 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 = car_100_0.05_D2_normal_700_realspace_211 POSCAR = car_100_0.05_D2_normal_700_realspace_211 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 0.25020056 0.00024402 0.12895002 0.75020056 0.43000598 0.50000000 0.00000000 0.00165652 0.37500000 0.50000000 0.43141848 0.74604998 0.74979944 0.00306902 0.62104998 0.24979944 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 4.01712011 0.00561246 1.23815617 12.04492011 9.89013754 4.80091500 0.00000000 0.03809996 3.60068625 8.02780000 9.92262504 7.16344508 12.03847989 0.07058746 5.96321633 4.01067989 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) : 0.6002894E+04 (-0.2740900E+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 = 93170.51344503 -Hartree energ DENC = -124037.46496951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.61255502 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.04441876 eigenvalues EBANDS = -1545.22893612 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6002.89372675 eV energy without entropy = 6002.93814551 energy(sigma->0) = 6002.91593613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5747854E+04 (-0.5557588E+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 = 93170.51344503 -Hartree energ DENC = -124037.46496951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.61255502 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7293.12704729 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 255.04003434 eV energy without entropy = 255.04003434 energy(sigma->0) = 255.04003434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9762784E+03 (-0.9726400E+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 = 93170.51344503 -Hartree energ DENC = -124037.46496951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.61255502 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8269.40548746 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -721.23840583 eV energy without entropy = -721.23840583 energy(sigma->0) = -721.23840583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2625669E+02 (-0.2617339E+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 = 93170.51344503 -Hartree energ DENC = -124037.46496951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.61255502 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8295.66217525 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.49509362 eV energy without entropy = -747.49509362 energy(sigma->0) = -747.49509362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1152362E+01 (-0.1151822E+01) number of electron 559.9999926 magnetization augmentation part 42.5593355 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 = 93170.51344503 -Hartree energ DENC = -124037.46496951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.61255502 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8296.81453687 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.64745524 eV energy without entropy = -748.64745524 energy(sigma->0) = -748.64745524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9043354E+02 (-0.3856123E+02) number of electron 559.9999941 magnetization augmentation part 34.9252215 magnetization Broyden mixing: rms(total) = 0.78461E+01 rms(broyden)= 0.78460E+01 rms(prec ) = 0.78796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6519 1.6519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125162.71577482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1834.20615663 PAW double counting = 41217.10260505 -40857.37795135 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7121.09365020 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -658.21391437 eV energy without entropy = -658.21391437 energy(sigma->0) = -658.21391437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6647960E+01 (-0.2640349E+01) number of electron 559.9999943 magnetization augmentation part 34.5576567 magnetization Broyden mixing: rms(total) = 0.12640E+01 rms(broyden)= 0.12640E+01 rms(prec ) = 0.13283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 1.1282 1.6628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125633.55443994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.27563227 PAW double counting = 60292.32080979 -59933.80666228 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6655.46599466 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -651.56595450 eV energy without entropy = -651.56595450 energy(sigma->0) = -651.56595450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2007920E+01 (-0.2605430E+00) number of electron 559.9999943 magnetization augmentation part 34.7527207 magnetization Broyden mixing: rms(total) = 0.44549E+00 rms(broyden)= 0.44548E+00 rms(prec ) = 0.52880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 1.0444 1.7681 1.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125799.97413857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.40864792 PAW double counting = 63124.32602662 -62766.45737325 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6487.52589790 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.55803486 eV energy without entropy = -649.55803486 energy(sigma->0) = -649.55803486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1072223E-01 (-0.1406294E+01) number of electron 559.9999937 magnetization augmentation part 33.9750763 magnetization Broyden mixing: rms(total) = 0.12975E+01 rms(broyden)= 0.12973E+01 rms(prec ) = 0.15232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 1.7675 1.7675 1.0405 0.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126013.71286398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.94945377 PAW double counting = 64002.10621027 -63645.12102294 entropy T*S EENTRO = -0.00341375 eigenvalues EBANDS = -6275.45182078 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.56875709 eV energy without entropy = -649.56534335 energy(sigma->0) = -649.56705022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8089257E+00 (-0.1646613E+00) number of electron 559.9999944 magnetization augmentation part 34.0214372 magnetization Broyden mixing: rms(total) = 0.83851E+00 rms(broyden)= 0.83834E+00 rms(prec ) = 0.10197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 1.7694 1.7694 1.0331 0.0955 0.0955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125998.48147949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.52806380 PAW double counting = 63955.31118494 -63598.22724286 entropy T*S EENTRO = -0.12130533 eigenvalues EBANDS = -6289.43375272 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.75983136 eV energy without entropy = -648.63852602 energy(sigma->0) = -648.69917869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1292841E+00 (-0.5069569E+00) number of electron 559.9999938 magnetization augmentation part 34.4517918 magnetization Broyden mixing: rms(total) = 0.65264E+00 rms(broyden)= 0.65254E+00 rms(prec ) = 0.74105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 1.7608 1.7608 1.0386 0.5785 0.2389 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125979.23238622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.06504091 PAW double counting = 63918.48810378 -63561.29747161 entropy T*S EENTRO = -0.10840315 eigenvalues EBANDS = -6308.21013133 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.63054730 eV energy without entropy = -648.52214415 energy(sigma->0) = -648.57634573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7275092E-01 (-0.3273129E+00) number of electron 559.9999944 magnetization augmentation part 34.6284604 magnetization Broyden mixing: rms(total) = 0.32446E+00 rms(broyden)= 0.32426E+00 rms(prec ) = 0.36559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 1.9839 1.5254 1.2579 0.9750 0.2490 0.2425 0.0895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -125991.92756642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.92413714 PAW double counting = 64140.82779020 -63783.58478192 entropy T*S EENTRO = -0.08114611 eigenvalues EBANDS = -6295.52643142 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.70329822 eV energy without entropy = -648.62215211 energy(sigma->0) = -648.66272517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7958271E-01 (-0.4921504E-01) number of electron 559.9999943 magnetization augmentation part 34.7781962 magnetization Broyden mixing: rms(total) = 0.20579E+00 rms(broyden)= 0.20573E+00 rms(prec ) = 0.27754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 2.3498 1.5784 1.0708 0.9289 0.9289 0.3404 0.2067 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126020.66817951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.10367747 PAW double counting = 64393.48909001 -64036.24975933 entropy T*S EENTRO = -0.00418479 eigenvalues EBANDS = -6266.95905967 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.62371551 eV energy without entropy = -648.61953072 energy(sigma->0) = -648.62162312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1276670E+00 (-0.1323637E-01) number of electron 559.9999942 magnetization augmentation part 34.5882470 magnetization Broyden mixing: rms(total) = 0.17184E+00 rms(broyden)= 0.17179E+00 rms(prec ) = 0.20076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 2.3634 1.4044 1.2733 1.2733 0.9618 0.6118 0.3888 0.2010 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126072.41031946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.49083371 PAW double counting = 64547.62231643 -64190.41633462 entropy T*S EENTRO = -0.08284542 eigenvalues EBANDS = -6215.36439947 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.49604852 eV energy without entropy = -648.41320310 energy(sigma->0) = -648.45462581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9568178E-02 (-0.6965181E-02) number of electron 559.9999943 magnetization augmentation part 34.7036191 magnetization Broyden mixing: rms(total) = 0.11591E+00 rms(broyden)= 0.11587E+00 rms(prec ) = 0.15747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 2.3712 1.6976 1.6976 1.0744 1.0744 0.9929 0.5322 0.3988 0.2010 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126092.31815168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.32311230 PAW double counting = 64547.05103617 -64189.75657019 entropy T*S EENTRO = -0.04581867 eigenvalues EBANDS = -6195.42392495 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.50561670 eV energy without entropy = -648.45979803 energy(sigma->0) = -648.48270736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3331283E-01 (-0.1073115E-01) number of electron 559.9999943 magnetization augmentation part 34.4293982 magnetization Broyden mixing: rms(total) = 0.40318E+00 rms(broyden)= 0.40309E+00 rms(prec ) = 0.47223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 2.3550 1.6921 1.6921 1.0487 1.0487 0.8669 0.6133 0.3757 0.2011 0.0896 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126130.43510429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.41373892 PAW double counting = 64524.43098539 -64167.12291383 entropy T*S EENTRO = -0.12021739 eigenvalues EBANDS = -6157.37011863 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53892953 eV energy without entropy = -648.41871214 energy(sigma->0) = -648.47882083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3598255E-01 (-0.7458151E-02) number of electron 559.9999943 magnetization augmentation part 34.5779711 magnetization Broyden mixing: rms(total) = 0.92075E-01 rms(broyden)= 0.91993E-01 rms(prec ) = 0.10611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.2341 2.0311 1.6033 1.1871 1.0187 0.7447 0.7447 0.3422 0.3422 0.0896 0.2012 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126125.79292901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.36955999 PAW double counting = 64523.28924186 -64165.97414115 entropy T*S EENTRO = -0.09885227 eigenvalues EBANDS = -6161.96052670 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.50294697 eV energy without entropy = -648.40409470 energy(sigma->0) = -648.45352084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7385467E-02 (-0.8169182E-02) number of electron 559.9999943 magnetization augmentation part 34.6050365 magnetization Broyden mixing: rms(total) = 0.64941E-01 rms(broyden)= 0.64859E-01 rms(prec ) = 0.76829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 2.5754 2.5754 1.6009 1.0095 1.0095 1.1517 0.9994 0.5375 0.3711 0.3711 0.0896 0.2013 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126133.53023730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.32138551 PAW double counting = 64505.24332415 -64147.91923393 entropy T*S EENTRO = -0.08882357 eigenvalues EBANDS = -6154.20144761 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.51033244 eV energy without entropy = -648.42150887 energy(sigma->0) = -648.46592066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8436801E-02 (-0.1512962E-02) number of electron 559.9999943 magnetization augmentation part 34.6308490 magnetization Broyden mixing: rms(total) = 0.37331E-01 rms(broyden)= 0.37320E-01 rms(prec ) = 0.49614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 3.1227 2.6638 1.4521 1.4521 1.0268 1.0268 0.9346 0.9346 0.4888 0.3726 0.3726 0.0896 0.2015 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126151.35328898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.28399099 PAW double counting = 64484.02473492 -64126.69688342 entropy T*S EENTRO = -0.08047602 eigenvalues EBANDS = -6136.36154704 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.51876924 eV energy without entropy = -648.43829322 energy(sigma->0) = -648.47853123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4102793E-02 (-0.4138118E-03) number of electron 559.9999943 magnetization augmentation part 34.5814906 magnetization Broyden mixing: rms(total) = 0.28501E-01 rms(broyden)= 0.28488E-01 rms(prec ) = 0.35904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 3.4859 2.6269 1.4318 1.2917 1.0825 1.0825 1.0360 1.0360 0.9023 0.4787 0.3783 0.3783 0.0896 0.2014 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126167.11260166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.29701942 PAW double counting = 64474.06125398 -64116.74293037 entropy T*S EENTRO = -0.09871049 eigenvalues EBANDS = -6120.59160322 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52287203 eV energy without entropy = -648.42416155 energy(sigma->0) = -648.47351679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2594566E-02 (-0.3105187E-03) number of electron 559.9999943 magnetization augmentation part 34.5964888 magnetization Broyden mixing: rms(total) = 0.36216E-01 rms(broyden)= 0.36214E-01 rms(prec ) = 0.42081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 3.9193 2.6345 1.7886 1.7886 1.0548 1.0548 1.1791 1.0400 0.8292 0.8292 0.4727 0.3777 0.3777 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126173.81126499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.28733785 PAW double counting = 64470.45137956 -64113.13807703 entropy T*S EENTRO = -0.09407635 eigenvalues EBANDS = -6113.88546594 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52546660 eV energy without entropy = -648.43139025 energy(sigma->0) = -648.47842842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1677818E-02 (-0.7930299E-03) number of electron 559.9999943 magnetization augmentation part 34.5871361 magnetization Broyden mixing: rms(total) = 0.24874E-01 rms(broyden)= 0.24860E-01 rms(prec ) = 0.30209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 4.4219 2.8209 2.2600 1.5482 1.5482 1.0395 1.0395 1.0154 0.8746 0.8746 0.7641 0.4656 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126181.65713949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.29563219 PAW double counting = 64471.04714738 -64113.74614256 entropy T*S EENTRO = -0.09673713 eigenvalues EBANDS = -6106.03460511 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52714442 eV energy without entropy = -648.43040729 energy(sigma->0) = -648.47877585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5790897E-03 (-0.1764709E-03) number of electron 559.9999943 magnetization augmentation part 34.6054636 magnetization Broyden mixing: rms(total) = 0.69545E-02 rms(broyden)= 0.69474E-02 rms(prec ) = 0.89968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 4.9942 3.0552 2.3139 1.5947 1.5947 1.1193 1.1193 0.9810 0.9810 1.0139 0.7382 0.7382 0.4637 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126185.14830536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.29498413 PAW double counting = 64473.20402857 -64115.90482818 entropy T*S EENTRO = -0.09054239 eigenvalues EBANDS = -6102.54776059 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52772351 eV energy without entropy = -648.43718112 energy(sigma->0) = -648.48245231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6025876E-03 (-0.5426734E-04) number of electron 559.9999943 magnetization augmentation part 34.5992822 magnetization Broyden mixing: rms(total) = 0.10660E-01 rms(broyden)= 0.10657E-01 rms(prec ) = 0.12328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 5.1880 3.3470 2.1479 2.1479 1.7001 1.3952 1.0288 1.0288 1.0043 1.0043 0.8534 0.8534 0.7334 0.4646 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126188.24351700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30263527 PAW double counting = 64473.88002367 -64116.58119814 entropy T*S EENTRO = -0.09286855 eigenvalues EBANDS = -6099.45810166 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52832610 eV energy without entropy = -648.43545755 energy(sigma->0) = -648.48189182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1087550E-02 (-0.1924774E-04) number of electron 559.9999943 magnetization augmentation part 34.5944289 magnetization Broyden mixing: rms(total) = 0.11650E-01 rms(broyden)= 0.11649E-01 rms(prec ) = 0.13786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 5.5174 3.8566 2.3845 2.2628 1.5682 1.5682 1.0155 1.0155 1.1104 1.0658 0.9011 0.9011 0.7389 0.7389 0.4645 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126190.38998470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30619864 PAW double counting = 64475.50859707 -64118.20661599 entropy T*S EENTRO = -0.09463122 eigenvalues EBANDS = -6097.31767775 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52941365 eV energy without entropy = -648.43478242 energy(sigma->0) = -648.48209803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4265742E-03 (-0.2117892E-04) number of electron 559.9999943 magnetization augmentation part 34.5966917 magnetization Broyden mixing: rms(total) = 0.50337E-02 rms(broyden)= 0.50324E-02 rms(prec ) = 0.61713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 5.8619 4.2020 2.2927 2.2927 1.8050 1.3327 1.3327 1.0227 1.0227 0.9198 0.9198 1.0193 0.8550 0.8550 0.7357 0.4645 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126191.22642977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30591556 PAW double counting = 64475.82573979 -64118.52301771 entropy T*S EENTRO = -0.09379097 eigenvalues EBANDS = -6096.48295743 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.52984022 eV energy without entropy = -648.43604925 energy(sigma->0) = -648.48294473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4231877E-03 (-0.8962507E-05) number of electron 559.9999943 magnetization augmentation part 34.5992515 magnetization Broyden mixing: rms(total) = 0.30576E-02 rms(broyden)= 0.30555E-02 rms(prec ) = 0.35539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 6.1383 4.4322 2.4247 2.3028 1.6029 1.3910 1.3910 1.0515 1.0515 1.1634 1.1634 0.8930 0.8930 0.8321 0.8119 0.8119 0.4645 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126191.62040845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30467763 PAW double counting = 64475.71010598 -64118.40722898 entropy T*S EENTRO = -0.09280783 eigenvalues EBANDS = -6096.08930207 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53026341 eV energy without entropy = -648.43745558 energy(sigma->0) = -648.48385949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2990012E-03 (-0.6651269E-05) number of electron 559.9999943 magnetization augmentation part 34.5992703 magnetization Broyden mixing: rms(total) = 0.21440E-02 rms(broyden)= 0.21432E-02 rms(prec ) = 0.25107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 6.3915 5.0006 2.5472 2.5472 1.7377 1.7377 1.4280 1.4280 1.0757 1.0757 1.1054 0.9042 0.9042 0.8825 0.8825 0.7640 0.7640 0.4645 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126191.86367821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30420937 PAW double counting = 64475.74169590 -64118.43814200 entropy T*S EENTRO = -0.09286553 eigenvalues EBANDS = -6095.84648226 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53056241 eV energy without entropy = -648.43769688 energy(sigma->0) = -648.48412964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3554895E-03 (-0.1843333E-05) number of electron 559.9999943 magnetization augmentation part 34.5999031 magnetization Broyden mixing: rms(total) = 0.10783E-02 rms(broyden)= 0.10783E-02 rms(prec ) = 0.12364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 7.1075 5.6365 2.6983 2.6983 1.9318 1.5455 1.4442 1.4442 1.0599 1.0599 1.1522 0.9255 0.9255 0.9071 0.9071 0.8426 0.7698 0.7698 0.4645 0.3776 0.3776 0.0896 0.2015 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126192.05820762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30194834 PAW double counting = 64475.31629609 -64118.01211095 entropy T*S EENTRO = -0.09264854 eigenvalues EBANDS = -6095.65089553 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53091790 eV energy without entropy = -648.43826936 energy(sigma->0) = -648.48459363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8687098E-04 (-0.1286815E-05) number of electron 559.9999943 magnetization augmentation part 34.5999031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93170.51344503 -Hartree energ DENC = -126192.15886481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.30208205 PAW double counting = 64475.49236795 -64118.18821179 entropy T*S EENTRO = -0.09259123 eigenvalues EBANDS = -6095.55048725 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53100477 eV energy without entropy = -648.43841354 energy(sigma->0) = -648.48470915 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.4766 2 -37.8381 3 -37.2038 4 -37.5373 5 -37.4766 6 -37.8381 7 -37.5373 8 -37.2038 9 -41.2910 10 -41.1725 11 -45.6761 12 -45.4230 13 -45.3141 14 -45.3141 15 -45.4230 16 -45.6761 17 -96.6764 18 -96.6375 19 -97.5134 20 -97.7824 21 -96.6375 22 -96.6764 23 -97.7824 24 -97.5134 25 -96.4977 26 -95.9772 27 -95.6696 28 -95.3944 29 -96.4977 30 -95.9772 31 -95.3944 32 -95.6696 33 -76.0539 34 -78.0716 35 -77.3999 36 -75.9761 37 -75.6868 38 -77.2171 39 -75.9362 40 -75.6710 41 -77.9657 42 -78.3961 43 -77.9954 44 -76.4298 45 -76.6490 46 -76.5879 47 -76.9287 48 -77.0956 49 -79.5269 50 -75.7349 51 -77.4048 52 -77.4216 53 -78.1633 54 -75.6998 55 -76.4706 56 -79.5022 57 -77.6770 58 -77.3353 59 -77.1459 60 -78.0716 61 -76.0539 62 -75.9761 63 -77.3999 64 -77.2171 65 -75.6868 66 -75.6710 67 -75.9362 68 -78.3961 69 -77.9657 70 -76.4298 71 -77.9954 72 -76.5879 73 -76.6490 74 -77.0956 75 -76.9287 76 -79.5269 77 -75.7349 78 -77.4216 79 -77.4048 80 -75.6998 81 -78.1633 82 -79.5022 83 -76.4706 84 -77.3353 85 -77.6770 86 -77.1459 87 -42.5650 88 -43.3584 89 -39.1891 90 -40.0774 91 -40.6544 92 -40.5886 93 -40.9651 94 -40.9864 95 -41.2108 96 -39.3430 97 -41.2443 98 -39.2706 99 -40.4988 100 -42.7750 101 -40.4435 102 -42.8383 103 -41.1689 104 -40.9186 105 -41.2220 106 -40.5884 107 -40.7498 108 -40.8774 109 -42.5649 110 -43.3584 111 -39.1892 112 -40.0775 113 -40.5886 114 -40.6545 115 -40.9864 116 -40.9651 117 -39.3431 118 -41.2109 119 -39.2706 120 -41.2444 121 -42.7749 122 -40.4988 123 -42.8384 124 -40.4435 125 -40.9186 126 -41.1688 127 -40.5886 128 -41.2221 129 -40.7498 130 -40.8774 E-fermi : -2.1692 XC(G=0): -4.3445 alpha+bet : -3.3226 Fermi energy: -2.1692114529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.5733 2.00000 2 -30.5733 2.00000 3 -30.2682 2.00000 4 -30.2613 2.00000 5 -30.1920 2.00000 6 -30.1920 2.00000 7 -29.9334 2.00000 8 -29.9263 2.00000 9 -26.3365 2.00000 10 -26.3356 2.00000 11 -26.0291 2.00000 12 -26.0283 2.00000 13 -25.2704 2.00000 14 -25.2683 2.00000 15 -25.1788 2.00000 16 -25.1769 2.00000 17 -24.0693 2.00000 18 -24.0693 2.00000 19 -24.0461 2.00000 20 -24.0461 2.00000 21 -22.7421 2.00000 22 -22.7417 2.00000 23 -22.6807 2.00000 24 -22.6806 2.00000 25 -22.5151 2.00000 26 -22.4972 2.00000 27 -22.2976 2.00000 28 -22.2605 2.00000 29 -22.2088 2.00000 30 -22.1507 2.00000 31 -22.0991 2.00000 32 -22.0762 2.00000 33 -22.0619 2.00000 34 -22.0406 2.00000 35 -21.9768 2.00000 36 -21.9349 2.00000 37 -21.8882 2.00000 38 -21.8861 2.00000 39 -21.8073 2.00000 40 -21.8072 2.00000 41 -21.6423 2.00000 42 -21.6380 2.00000 43 -21.4980 2.00000 44 -21.4897 2.00000 45 -21.2187 2.00000 46 -21.2183 2.00000 47 -21.0999 2.00000 48 -21.0998 2.00000 49 -20.9712 2.00000 50 -20.9698 2.00000 51 -20.8306 2.00000 52 -20.8261 2.00000 53 -20.7332 2.00000 54 -20.7311 2.00000 55 -20.3818 2.00000 56 -20.3812 2.00000 57 -20.3447 2.00000 58 -20.3446 2.00000 59 -20.3173 2.00000 60 -20.3173 2.00000 61 -20.1126 2.00000 62 -20.1120 2.00000 63 -16.1443 2.00000 64 -16.1433 2.00000 65 -15.5509 2.00000 66 -15.5505 2.00000 67 -15.3591 2.00000 68 -15.3570 2.00000 69 -15.0738 2.00000 70 -15.0699 2.00000 71 -14.1052 2.00000 72 -14.1039 2.00000 73 -14.0707 2.00000 74 -14.0707 2.00000 75 -14.0530 2.00000 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0.00000 0.00000 0.00000 vdW -10.36629 -11.95653 -7.86542 0.19905 0.08435 0.40294 ------------------------------------------------------------------------------------- Total -0.21508 1.47234 -19.58144 -4.44378 -0.35391 9.74411 in kB -0.09719 0.66529 -8.84803 -2.00796 -0.15992 4.40296 external pressure = -2.76 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) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.36296 8.02780 3.88314 0.090775 -0.056442 -0.399543 4.70278 8.02780 6.14655 0.067533 0.038603 -0.280276 5.58920 12.96434 6.06031 0.135428 0.007284 0.316670 5.58920 3.09126 6.06031 0.114164 -0.105356 -0.102251 0.03864 0.00000 6.07759 -0.090775 0.056442 0.399543 3.69883 0.00000 3.81417 -0.067533 -0.038603 0.280276 2.81240 4.93654 3.90042 -0.114164 0.105356 0.102251 2.81240 11.11906 3.90042 -0.135428 -0.007284 -0.316670 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.43838 4.01712 0.00561 -0.845365 0.393601 3.480418 1.23816 12.04492 9.89014 0.193159 0.846306 -3.483090 4.80091 0.00000 0.03810 0.220434 -0.114184 2.819195 3.60069 8.02780 9.92263 -0.220434 0.114184 -2.819195 7.16345 12.03848 0.07059 -0.193159 -0.846306 3.483090 5.96322 4.01068 9.95511 0.845365 -0.393601 -3.480418 8.45951 13.30777 8.02147 -2.861243 3.274298 0.736194 8.45951 2.74783 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13.12503 8.46689 1.221755 -0.056754 -0.534022 7.05756 2.93057 8.46689 -2.198876 0.766370 1.077522 8.99798 14.61914 8.52254 0.706434 -1.027171 0.035340 8.99798 1.43646 8.52254 -0.615784 1.049185 -0.314618 4.23124 9.47483 8.56212 -0.467597 -1.801954 1.219949 4.23124 6.58077 8.56212 1.045289 1.496543 1.591300 2.28760 10.97580 8.39432 -1.819426 -0.327875 1.199725 2.28760 5.07980 8.39432 1.909411 0.704698 -0.256574 8.52549 13.37869 6.53133 0.409048 -0.656576 -0.778828 8.52549 2.67691 6.53133 -0.772477 0.202740 -0.695762 3.86029 10.72097 6.52773 -0.653845 -0.722773 0.157405 3.86029 5.33463 6.52773 0.689098 0.116664 0.430728 1.74017 8.02780 9.01696 -0.137105 0.194061 1.430648 1.89238 8.02780 0.74891 0.340970 -0.280749 -0.798002 7.51829 10.77656 5.70027 0.170543 -0.017288 0.149911 7.51829 5.27904 5.70027 0.134193 -0.060519 0.302491 1.96749 13.86930 9.23712 0.207555 -0.882445 1.065816 1.96749 2.18630 9.23712 0.858965 -0.205845 0.042567 6.82977 10.24039 9.36540 0.499982 -0.375843 0.380167 6.82977 5.81521 9.36540 -0.157129 -0.493435 0.886165 0.82077 11.02151 6.03008 0.047317 -0.111004 0.044823 0.82077 5.03409 6.03008 0.019763 0.216941 -0.233513 2.89355 8.02780 3.14350 -0.081152 -0.043316 0.666336 3.87167 3.85908 1.42131 -1.531948 0.737936 -1.512878 3.87167 12.19652 1.42131 1.207162 1.015052 0.114934 8.70645 4.16962 1.44522 0.700310 -0.485206 -0.101229 8.70645 11.88598 1.44522 -1.985063 2.202619 -1.510462 1.34404 5.09723 1.49383 2.198876 -0.766370 -1.077522 1.34404 10.95837 1.49383 -1.221755 0.056754 0.534022 9.00545 6.59134 1.43819 0.615784 -1.049185 0.314618 9.00545 9.46426 1.43819 -0.706434 1.027171 -0.035340 4.17036 1.44703 1.39860 -1.045289 -1.496543 -1.591300 4.17036 14.60857 1.39860 0.467597 1.801954 -1.219949 6.11400 2.94800 1.56640 -1.909411 -0.704698 0.256574 6.11400 13.10760 1.56640 1.819426 0.327875 -1.199725 9.47794 5.35089 3.42939 0.772477 -0.202740 0.695762 9.47794 10.70471 3.42939 -0.409048 0.656576 0.778828 4.54132 2.69317 3.43299 -0.689098 -0.116664 -0.430728 4.54132 13.36243 3.43299 0.653845 0.722773 -0.157405 6.66143 0.00000 0.94377 0.137105 -0.194061 -1.430648 6.50922 0.00000 9.21181 -0.340970 0.280749 0.798002 0.88331 2.74876 4.26046 -0.134193 0.060519 -0.302491 0.88331 13.30684 4.26046 -0.170543 0.017288 -0.149911 6.43411 5.84150 0.72360 -0.858965 0.205845 -0.042567 6.43411 10.21410 0.72360 -0.207555 0.882445 -1.065816 1.57183 2.21259 0.59533 0.157129 0.493435 -0.886165 1.57183 13.84301 0.59533 -0.499982 0.375843 -0.380167 7.58083 2.99371 3.93065 -0.019763 -0.216941 0.233513 7.58083 13.06189 3.93065 -0.047317 0.111004 -0.044823 5.50805 0.00000 6.81722 0.081152 0.043316 -0.666336 1.65987 8.02780 8.03775 0.008193 -0.055139 -0.735587 0.83200 8.02780 9.37616 0.179174 -0.161722 -0.306536 2.18055 8.02780 1.70200 0.029350 0.036603 -0.335410 2.72492 8.02780 0.23562 -0.130183 0.197892 0.330447 6.85703 10.48284 5.01130 -0.093885 -0.052328 -0.166701 6.85703 5.57276 5.01130 -0.199333 0.098630 -0.275735 7.68342 9.96848 6.24900 -0.004564 0.115540 0.008653 7.68342 6.08712 6.24900 0.075119 -0.026278 -0.064521 2.48164 13.83526 8.38469 0.125072 -0.061006 -0.103129 2.48164 2.22034 8.38469 -0.515272 0.000569 0.498573 1.12252 14.30836 8.98339 -0.850782 0.626209 -0.274910 1.12252 1.74724 8.98339 -0.198341 0.190533 0.008278 7.61490 10.21411 8.77623 -0.591173 -0.017350 0.109583 7.61490 5.84149 8.77623 0.079561 -0.196689 0.050585 6.12197 9.72515 8.92343 0.364632 0.340875 -0.126840 6.12197 6.33045 8.92343 -0.169752 0.259327 -0.316297 0.91379 10.03966 5.94473 -0.008023 0.038751 -0.069846 0.91379 6.01594 5.94473 -0.044305 -0.170899 -0.027550 1.20157 11.22394 6.91266 -0.056327 0.088922 -0.036181 1.20157 4.83166 6.91266 0.035400 -0.191143 0.418256 2.49113 8.02780 4.05709 0.262198 0.011864 -0.392386 3.87104 8.02780 3.21410 0.001743 -0.019500 0.072523 6.74173 0.00000 1.92297 -0.008193 0.055139 0.735587 7.56960 0.00000 0.58456 -0.179174 0.161722 0.306536 6.22106 0.00000 8.25872 -0.029350 -0.036603 0.335410 5.67668 0.00000 9.72511 0.130183 -0.197892 -0.330447 1.54457 2.45504 4.94943 0.199333 -0.098630 0.275735 1.54457 13.60056 4.94943 0.093885 0.052328 0.166701 0.71819 1.94068 3.71173 -0.075119 0.026278 0.064521 0.71819 14.11492 3.71173 0.004564 -0.115540 -0.008653 5.91996 5.80746 1.57603 0.515272 -0.000569 -0.498573 5.91996 10.24814 1.57603 -0.125072 0.061006 0.103129 7.27908 6.28056 0.97734 0.198341 -0.190533 -0.008278 7.27908 9.77504 0.97734 0.850782 -0.626209 0.274910 0.78670 2.18631 1.18449 -0.079561 0.196689 -0.050585 0.78670 13.86929 1.18449 0.591173 0.017350 -0.109583 2.27963 1.69735 1.03730 0.169752 -0.259327 0.316297 2.27963 14.35825 1.03730 -0.364632 -0.340875 0.126840 7.48781 2.01186 4.01599 0.044305 0.170899 0.027550 7.48781 14.04374 4.01599 0.008023 -0.038751 0.069846 7.20003 3.19614 3.04807 -0.035400 0.191143 -0.418256 7.20003 12.85946 3.04807 0.056327 -0.088922 0.036181 5.91047 0.00000 5.90364 -0.262198 -0.011864 0.392386 4.53056 0.00000 6.74663 -0.001743 0.019500 -0.072523 ----------------------------------------------------------------------------------- total drift: 0.000024 0.000001 0.000112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -658.1434801476 eV energy without entropy= -658.0508889183 energy(sigma->0) = -658.09718453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2199621E+02 (-0.2461871E+03) number of electron 559.9999916 magnetization augmentation part 35.1842957 magnetization free energy = -0.626534711999E+03 energy without entropy= -0.626534711999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1000439E+02 (-0.1345051E+02) number of electron 559.9999913 magnetization augmentation part 35.0133053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 0.8618 free energy = -0.636539106428E+03 energy without entropy= -0.636539106428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1978927E+01 (-0.4252335E+00) number of electron 559.9999911 magnetization augmentation part 34.7032074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 1.1323 1.9526 free energy = -0.634560179833E+03 energy without entropy= -0.634560179833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1119557E+01 (-0.2585688E+00) number of electron 559.9999911 magnetization augmentation part 34.6087197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 2.5183 0.9447 1.1179 free energy = -0.633440622491E+03 energy without entropy= -0.633440622491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1834609E-01 (-0.8162975E-01) number of electron 559.9999911 magnetization augmentation part 34.5684426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.6062 1.0976 0.7496 0.8855 free energy = -0.633458968577E+03 energy without entropy= -0.633458968577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9061818E-02 (-0.5955931E-02) number of electron 559.9999911 magnetization augmentation part 34.5790627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.5041 0.9231 1.0906 1.2524 1.2524 free energy = -0.633449906759E+03 energy without entropy= -0.633449906759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4345989E-02 (-0.2223777E-02) number of electron 559.9999911 magnetization augmentation part 34.5737465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 2.7468 1.9069 1.2128 0.9831 0.8777 0.8777 free energy = -0.633454252747E+03 energy without entropy= -0.633454252747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7802766E-02 (-0.1345927E-02) number of electron 559.9999911 magnetization augmentation part 34.5816518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.8216 1.9437 1.0349 1.0349 1.2736 1.0430 0.7963 free energy = -0.633462055513E+03 energy without entropy= -0.633462055513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5067115E-02 (-0.5297765E-03) number of electron 559.9999911 magnetization augmentation part 34.5811628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.8191 2.0369 1.0946 1.0946 1.1779 0.8936 0.8743 0.8743 free energy = -0.633467122628E+03 energy without entropy= -0.633467122628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2392694E-02 (-0.6880238E-04) number of electron 559.9999911 magnetization augmentation part 34.5810204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.8965 2.1642 1.2666 1.2666 1.2122 0.9592 0.7828 0.9689 0.9689 free energy = -0.633469515322E+03 energy without entropy= -0.633469515322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4217871E-02 (-0.7951892E-04) number of electron 559.9999911 magnetization augmentation part 34.5809430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 3.1661 2.8054 1.7827 1.0139 1.0139 1.2970 1.0311 1.0311 0.8675 0.8675 free energy = -0.633473733193E+03 energy without entropy= -0.633473733193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5032055E-02 (-0.1529095E-03) number of electron 559.9999911 magnetization augmentation part 34.5806563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 3.7622 2.6629 1.7683 1.7683 0.9996 0.9996 1.0828 1.0828 0.8077 0.9692 0.9692 free energy = -0.633478765248E+03 energy without entropy= -0.633478765248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1684858E-02 (-0.4137668E-04) number of electron 559.9999911 magnetization augmentation part 34.5801483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 3.8282 2.8546 1.6344 1.6344 1.0029 1.0029 1.1957 1.1957 0.9301 0.8039 0.8909 0.8909 free energy = -0.633480450107E+03 energy without entropy= -0.633480450107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6079694E-03 (-0.4031699E-05) number of electron 559.9999911 magnetization augmentation part 34.5801216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 4.4330 2.8324 1.6804 1.6804 1.4212 1.4212 1.0472 1.0472 0.8221 0.9226 0.9226 0.9753 0.9753 free energy = -0.633481058076E+03 energy without entropy= -0.633481058076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.8706180E-03 (-0.9956017E-05) number of electron 559.9999911 magnetization augmentation part 34.5801938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 5.1009 2.8713 2.2133 1.7983 1.7983 1.0169 1.0169 0.9934 0.9934 1.1080 0.9467 0.9467 0.8066 0.9223 free energy = -0.633481928694E+03 energy without entropy= -0.633481928694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4748219E-03 (-0.3475728E-05) number of electron 559.9999911 magnetization augmentation part 34.5801912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6212 5.4205 2.7916 2.5463 1.7840 1.7840 1.0462 1.0462 1.0444 1.0444 1.0756 1.0756 0.8226 0.9703 0.9333 0.9333 free energy = -0.633482403516E+03 energy without entropy= -0.633482403516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1956947E-03 (-0.1426717E-05) number of electron 559.9999911 magnetization augmentation part 34.5802220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 5.6463 2.6961 2.6961 1.9297 1.9297 1.0144 1.0144 1.0389 1.0389 1.1945 1.1945 0.8231 0.9757 0.9757 0.9815 0.9815 free energy = -0.633482599211E+03 energy without entropy= -0.633482599211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1433939E-03 (-0.8898311E-06) number of electron 559.9999911 magnetization augmentation part 34.5802059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7007 6.0543 3.4805 2.7917 2.2827 1.7218 1.7218 1.0432 1.0432 1.0452 1.0452 1.0373 1.0373 1.0177 1.0177 0.8749 0.8749 0.8230 free energy = -0.633482742604E+03 energy without entropy= -0.633482742604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7642197E-04 (-0.6482803E-06) number of electron 559.9999911 magnetization augmentation part 34.5802059 magnetization free energy = -0.633482819026E+03 energy without entropy= -0.633482819026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.9972 2 -37.9983 3 -38.1597 4 -37.5171 5 -37.9972 6 -37.9983 7 -37.5171 8 -38.1597 9 -41.1965 10 -41.2306 11 -43.2227 12 -43.0883 13 -44.4643 14 -44.4643 15 -43.0883 16 -43.2227 17 -97.2220 18 -96.8551 19 -98.3722 20 -98.4844 21 -96.8551 22 -97.2220 23 -98.4844 24 -98.3722 25 -96.8043 26 -95.9162 27 -96.2331 28 -95.7848 29 -96.8043 30 -95.9162 31 -95.7848 32 -96.2331 33 -79.6580 34 -76.7377 35 -75.4852 36 -76.4097 37 -77.7674 38 -75.4162 39 -77.5163 40 -77.6907 41 -77.2178 42 -77.2013 43 -76.8909 44 -79.9780 45 -76.5247 46 -76.3273 47 -77.9071 48 -78.0529 49 -79.4878 50 -75.7063 51 -77.5870 52 -77.3728 53 -78.1278 54 -75.7534 55 -76.4926 56 -78.6299 57 -77.5282 58 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-0.00057 5.92257 0.619086 0.034657 -1.874666 4.53048 0.00094 6.74313 0.173415 0.069149 -0.144231 ----------------------------------------------------------------------------------- total drift: 0.000010 0.000075 -0.000098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -643.1268695377 eV energy without entropy= -643.1268695377 energy(sigma->0) = -643.12686954 d Force =-0.1875686E+02[-0.549E+02, 0.174E+02] d Energy =-0.1501661E+02-0.374E+01 d Force = 0.6413235E+03[ 0.497E+03, 0.785E+03] d Ewald = 0.6420933E+03-0.770E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 15.016611 1 .order 18.756861 -17.384029 54.897750 (g-gl).g = 0.174E+02 g.g = 0.174E+02 gl.gl = 0.000E+00 g(Force) = 0.174E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.30650 (harmonic = 0.24050) maximal distance =0.06805213 next E = -660.915243 (d E = -2.77176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1578275E+02 (-0.1169195E+03) number of electron 559.9999997 magnetization augmentation part 34.8885870 magnetization free energy = -0.649265493257E+03 energy without entropy= -0.649265493257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3424401E+01 (-0.5346740E+01) number of electron 559.9999996 magnetization augmentation part 34.6914785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 0.6962 free energy = -0.652689894401E+03 energy without entropy= -0.652689864493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7296339E+00 (-0.1831741E+00) number of electron 559.9999996 magnetization augmentation part 34.5818713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 1.3681 1.6483 free energy = -0.651960260529E+03 energy without entropy= -0.651927951136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6339252E+00 (-0.2619019E+00) number of electron 559.9999996 magnetization augmentation part 34.7168898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.2823 1.1455 0.7103 free energy = -0.651326335298E+03 energy without entropy= -0.651326275326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1408460E+00 (-0.8604388E-01) number of electron 559.9999998 magnetization augmentation part 34.3991455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 2.3660 1.1014 0.7518 0.2336 free energy = -0.651185489257E+03 energy without entropy= -0.651082402993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1331064E-01 (-0.7441490E-01) number of electron 559.9999996 magnetization augmentation part 34.6824569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 2.5291 0.9453 0.8500 0.8500 0.1616 free energy = -0.651172178620E+03 energy without entropy= -0.651164328402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1643774E-01 (-0.8242714E-02) number of electron 559.9999995 magnetization augmentation part 34.5238556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.5142 0.9091 0.7045 0.7045 0.4070 0.1558 free energy = -0.651155740879E+03 energy without entropy= -0.651079328490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9237299E-02 (-0.1876955E-01) number of electron 559.9999996 magnetization augmentation part 34.6400162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 2.5320 1.1464 1.1464 0.8210 0.8210 0.2197 0.1405 free energy = -0.651146503580E+03 energy without entropy= -0.651122306400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7887531E-03 (-0.1620708E-02) number of electron 559.9999997 magnetization augmentation part 34.5719742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.7382 1.5550 1.5550 0.8315 0.8315 0.7743 0.2402 0.1406 free energy = -0.651145714827E+03 energy without entropy= -0.651089122682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4792888E-03 (-0.4388671E-02) number of electron 559.9999996 magnetization augmentation part 34.6123700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 2.8528 1.8616 1.3788 1.0035 0.8266 0.8266 0.5670 0.2404 0.1406 free energy = -0.651145235538E+03 energy without entropy= -0.651108593494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1601439E-02 (-0.6919840E-03) number of electron 559.9999996 magnetization augmentation part 34.5868584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 2.5601 2.2119 1.1139 1.1139 0.8739 0.8739 0.6313 0.6313 0.2397 0.1406 free energy = -0.651146836977E+03 energy without entropy= -0.651097349730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5297788E-03 (-0.1447099E-03) number of electron 559.9999996 magnetization augmentation part 34.5905670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 2.3527 2.3527 1.1223 1.1223 0.9329 0.9329 0.8187 0.8187 0.6345 0.2399 0.1406 free energy = -0.651147366756E+03 energy without entropy= -0.651099456895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7258302E-03 (-0.9213294E-04) number of electron 559.9999996 magnetization augmentation part 34.6004246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 2.8564 2.7291 1.6408 1.6408 0.9836 0.9836 0.8281 0.8281 0.6686 0.6686 0.2399 0.1406 free energy = -0.651148092586E+03 energy without entropy= -0.651104772204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1860537E-02 (-0.7643322E-04) number of electron 559.9999996 magnetization augmentation part 34.5983662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 3.2151 2.6929 1.5785 1.5785 0.9245 0.9245 0.9242 0.9242 0.8633 0.6950 0.6950 0.2399 0.1406 free energy = -0.651149953124E+03 energy without entropy= -0.651105760126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5170552E-03 (-0.3809325E-04) number of electron 559.9999996 magnetization augmentation part 34.5986742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 3.6795 2.4739 1.5081 1.5081 1.2087 1.2087 0.8568 0.8568 0.9106 0.1406 0.2399 0.6599 0.6599 0.5598 free energy = -0.651150470179E+03 energy without entropy= -0.651106240647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2961404E-03 (-0.5760779E-05) number of electron 559.9999996 magnetization augmentation part 34.5996226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 3.8204 2.2692 1.9839 1.7284 1.7284 1.0357 1.0357 0.7830 0.7830 0.8202 0.8202 0.6722 0.6722 0.2399 0.1406 free energy = -0.651150766319E+03 energy without entropy= -0.651107016809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4575614E-03 (-0.3628378E-05) number of electron 559.9999996 magnetization augmentation part 34.6002384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 4.3937 2.5717 2.4617 1.6312 1.6312 0.8688 0.8688 0.8989 0.8989 0.9598 0.9598 0.7019 0.7019 0.6814 0.2399 0.1406 free energy = -0.651151223881E+03 energy without entropy= -0.651107820190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2473840E-03 (-0.4071979E-05) number of electron 559.9999996 magnetization augmentation part 34.6001884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 4.5084 2.7131 2.3419 1.6211 1.6211 1.1512 1.1512 0.9562 0.7920 0.7920 0.8043 0.8043 0.7145 0.7145 0.6762 0.1406 0.2399 free energy = -0.651151471265E+03 energy without entropy= -0.651108055239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7914929E-04 (-0.1544151E-05) number of electron 559.9999996 magnetization augmentation part 34.6001884 magnetization free energy = -0.651151550414E+03 energy without entropy= -0.651107957317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.4446 2 -37.8144 3 -37.3326 4 -37.4283 5 -37.4446 6 -37.8144 7 -37.4283 8 -37.3326 9 -41.0489 10 -41.0427 11 -44.9803 12 -44.6828 13 -45.3451 14 -45.3451 15 -44.6828 16 -44.9803 17 -96.4506 18 -96.4455 19 -97.6633 20 -97.8987 21 -96.4455 22 -96.4506 23 -97.8987 24 -97.6633 25 -96.4947 26 -95.8756 27 -95.6952 28 -95.3940 29 -96.4947 30 -95.8756 31 -95.3940 32 -95.6952 33 -77.0218 34 -77.6281 35 -76.5205 36 -75.8338 37 -75.8009 38 -76.5211 39 -75.9768 40 -75.9022 41 -77.7598 42 -78.0579 43 -77.5965 44 -77.4012 45 -76.3039 46 -76.2996 47 -77.1828 48 -77.3737 49 -79.5902 50 -75.6032 51 -77.2927 52 -77.2835 53 -77.9946 54 -75.5826 55 -76.4119 56 -79.2350 57 -77.4747 58 -77.4090 59 -77.1566 60 -77.6281 61 -77.0218 62 -75.8338 63 -76.5205 64 -76.5211 65 -75.8009 66 -75.9022 67 -75.9768 68 -78.0579 69 -77.7598 70 -77.4012 71 -77.5965 72 -76.2995 73 -76.3039 74 -77.3737 75 -77.1827 76 -79.5902 77 -75.6032 78 -77.2835 79 -77.2927 80 -75.5826 81 -77.9946 82 -79.2350 83 -76.4119 84 -77.4090 85 -77.4747 86 -77.1566 87 -42.2603 88 -43.5757 89 -39.0529 90 -40.1498 91 -40.5159 92 -40.3857 93 -40.8904 94 -40.8902 95 -40.9961 96 -39.4624 97 -40.8208 98 -39.1353 99 -40.5054 100 -42.4383 101 -40.3926 102 -42.3967 103 -41.0360 104 -41.0368 105 -40.9685 106 -40.7023 107 -40.9505 108 -40.8779 109 -42.2602 110 -43.5757 111 -39.0530 112 -40.1499 113 -40.3857 114 -40.5159 115 -40.8902 116 -40.8904 117 -39.4624 118 -40.9962 119 -39.1353 120 -40.8208 121 -42.4383 122 -40.5054 123 -42.3967 124 -40.3926 125 -41.0368 126 -41.0360 127 -40.7025 128 -40.9686 129 -40.9504 130 -40.8779 E-fermi : -2.0843 XC(G=0): -4.2925 alpha+bet : -3.3226 Fermi energy: -2.0842784112 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.5490 2.00000 2 -30.5490 2.00000 3 -30.1597 2.00000 4 -30.1594 2.00000 5 -30.1589 2.00000 6 -30.1521 2.00000 7 -30.0617 2.00000 8 -30.0547 2.00000 9 -26.3168 2.00000 10 -26.3159 2.00000 11 -26.0826 2.00000 12 -26.0816 2.00000 13 -24.8523 2.00000 14 -24.8503 2.00000 15 -24.8342 2.00000 16 -24.8322 2.00000 17 -24.0854 2.00000 18 -24.0854 2.00000 19 -23.7099 2.00000 20 -23.7099 2.00000 21 -22.5275 2.00000 22 -22.5263 2.00000 23 -22.4468 2.00000 24 -22.4464 2.00000 25 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-14.0281 2.00000 76 -14.0274 2.00000 77 -13.7439 2.00000 78 -13.7324 2.00000 79 -13.6894 2.00000 80 -13.6771 2.00000 81 -13.6733 2.00000 82 -13.6638 2.00000 83 -13.6591 2.00000 84 -13.6485 2.00000 85 -13.6425 2.00000 86 -13.6404 2.00000 87 -13.6344 2.00000 88 -13.6253 2.00000 89 -13.6159 2.00000 90 -13.5934 2.00000 91 -13.5667 2.00000 92 -13.5496 2.00000 93 -13.5470 2.00000 94 -13.5132 2.00000 95 -12.2964 2.00000 96 -12.2771 2.00000 97 -11.9494 2.00000 98 -11.9364 2.00000 99 -11.8648 2.00000 100 -11.8611 2.00000 101 -11.4542 2.00000 102 -11.4533 2.00000 103 -10.8190 2.00000 104 -10.7906 2.00000 105 -10.7153 2.00000 106 -10.7030 2.00000 107 -10.2401 2.00000 108 -10.2216 2.00000 109 -10.1191 2.00000 110 -10.0545 2.00000 111 -10.0273 2.00000 112 -10.0101 2.00000 113 -9.9832 2.00000 114 -9.9403 2.00000 115 -9.9384 2.00000 116 -9.8933 2.00000 117 -9.8106 2.00000 118 -9.8033 2.00000 119 -9.7614 2.00000 120 -9.7584 2.00000 121 -9.6759 2.00000 122 -9.6404 2.00000 123 -9.4538 2.00000 124 -9.4491 2.00000 125 -9.2386 2.00000 126 -9.2348 2.00000 127 -9.1889 2.00000 128 -9.1782 2.00000 129 -8.9692 2.00000 130 -8.9522 2.00000 131 -8.9041 2.00000 132 -8.8947 2.00000 133 -8.7526 2.00000 134 -8.6750 2.00000 135 -8.6632 2.00000 136 -8.6201 2.00000 137 -8.5762 2.00000 138 -8.5454 2.00000 139 -8.5371 2.00000 140 -8.4236 2.00000 141 -8.4144 2.00000 142 -8.3759 2.00000 143 -8.1641 2.00000 144 -8.1574 2.00000 145 -8.0898 2.00000 146 -8.0786 2.00000 147 -7.9420 2.00000 148 -7.8066 2.00000 149 -7.6244 2.00000 150 -7.5819 2.00000 151 -7.5683 2.00000 152 -7.4784 2.00000 153 -7.4763 2.00000 154 -7.3159 2.00000 155 -7.2787 2.00000 156 -7.2478 2.00000 157 -7.1742 2.00000 158 -7.1653 2.00000 159 -7.0218 2.00000 160 -7.0041 2.00000 161 -6.9024 2.00000 162 -6.8763 2.00000 163 -6.8659 2.00000 164 -6.7851 2.00000 165 -6.6399 2.00000 166 -6.6389 2.00000 167 -6.4587 2.00000 168 -6.4491 2.00000 169 -6.2322 2.00000 170 -6.2002 2.00000 171 -6.1944 2.00000 172 -6.1831 2.00000 173 -6.1829 2.00000 174 -6.1768 2.00000 175 -6.0370 2.00000 176 -5.9787 2.00000 177 -5.9384 2.00000 178 -5.9333 2.00000 179 -5.8233 2.00000 180 -5.8052 2.00000 181 -5.7923 2.00000 182 -5.7774 2.00000 183 -5.7373 2.00000 184 -5.7030 2.00000 185 -5.6490 2.00000 186 -5.6414 2.00000 187 -5.5325 2.00000 188 -5.5301 2.00000 189 -5.4027 2.00000 190 -5.3746 2.00000 191 -5.2441 2.00000 192 -5.2349 2.00000 193 -5.1488 2.00000 194 -5.1330 2.00000 195 -5.1064 2.00000 196 -5.0943 2.00000 197 -5.0569 2.00000 198 -5.0067 2.00000 199 -4.9741 2.00000 200 -4.8798 2.00000 201 -4.8591 2.00000 202 -4.7974 2.00000 203 -4.7766 2.00000 204 -4.6839 2.00000 205 -4.6729 2.00000 206 -4.6498 2.00000 207 -4.6487 2.00000 208 -4.5979 2.00000 209 -4.5731 2.00000 210 -4.5323 2.00000 211 -4.5077 2.00000 212 -4.4677 2.00000 213 -4.4501 2.00000 214 -4.3875 2.00000 215 -4.3866 2.00000 216 -4.3665 2.00000 217 -4.3650 2.00000 218 -4.3529 2.00000 219 -4.3402 2.00000 220 -4.2917 2.00000 221 -4.2890 2.00000 222 -4.2618 2.00000 223 -4.2471 2.00000 224 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0.184E+01 0.729E+01 -.513E-04 -.137E-03 0.431E-03 -.244E+02 0.215E+00 0.236E+02 0.278E+02 -.221E+00 -.308E+02 -.343E+01 0.639E-02 0.704E+01 -.535E-04 0.458E-04 -.171E-03 0.798E+02 0.297E+00 -.711E+02 -.880E+02 -.266E+00 0.707E+02 0.814E+01 -.245E-02 0.226E+00 -.468E-03 0.956E-04 -.936E-04 ----------------------------------------------------------------------------------------------- 0.200E-05 0.176E-04 -.182E-04 0.398E-12 -.822E-12 0.118E-10 0.409E-13 0.999E-14 0.178E-14 0.291E-08 -.164E-07 -.263E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36430 8.02697 3.87723 0.097251 -0.031919 -0.349020 4.70377 8.02837 6.14241 0.083996 0.026991 -0.203426 5.59120 12.96445 6.06499 0.241635 0.050631 0.205315 5.59088 3.08970 6.05880 0.203574 -0.092990 0.054062 0.03730 0.00083 6.08349 -0.097251 0.031919 0.349020 3.69783 -0.00057 3.81832 -0.083996 -0.026991 0.203426 2.81072 4.93810 3.90193 -0.203574 0.092990 -0.054062 2.81040 11.11895 3.89573 -0.241635 -0.050631 -0.205315 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 2.42589 4.02294 0.05707 -0.999735 0.504014 3.323335 1.24101 12.05743 9.83864 -0.067881 0.704303 -3.340453 4.80417 -0.00169 0.07979 0.143524 -0.123009 3.034943 3.59743 8.02949 9.88094 -0.143524 0.123009 -3.034943 7.16059 12.02597 0.12209 0.067881 -0.704303 3.340453 5.97572 4.00486 9.90365 0.999735 -0.504014 -3.323335 8.41720 13.35618 8.03235 1.164008 -0.493002 -0.252298 8.51091 2.72457 8.03495 -0.591183 0.896088 -0.108651 3.76055 10.82530 7.99176 -1.890976 -1.910176 -0.365151 3.64931 5.26707 7.97799 2.873246 -0.305096 0.185324 9.49252 5.30323 1.92577 0.591183 -0.896088 0.108651 -0.01560 10.72722 1.92837 -1.164008 0.493002 0.252298 4.75230 2.76073 1.98274 -2.873246 0.305096 -0.185324 4.64105 13.25810 1.96896 1.890976 1.910176 0.365151 1.47766 8.02864 5.81125 0.054596 0.002403 0.505613 7.68751 8.02455 7.11618 0.049952 -0.211417 0.164100 2.76217 14.26771 6.31122 0.085635 -0.094974 0.203066 2.76419 1.78668 6.30493 0.151052 0.014996 -0.266781 6.92394 -0.00084 4.14947 -0.054596 -0.002403 -0.505613 0.71409 0.00325 2.84454 -0.049952 0.211417 -0.164100 5.63741 6.24112 3.65580 -0.151052 -0.014996 0.266781 5.63943 9.81569 3.64950 -0.085635 0.094974 -0.203066 4.51208 11.87187 8.53772 1.264004 2.049089 1.252556 4.55259 4.15781 8.56179 -0.505639 0.754251 0.318814 9.32633 12.16485 8.53783 0.027236 0.050184 0.598220 9.28662 3.86536 8.51700 -0.216583 0.675375 0.193713 7.07563 13.12419 8.45900 -1.008557 -0.196747 0.097909 7.02505 2.94190 8.48283 0.174346 0.210847 0.439886 9.00842 14.60396 8.52306 0.938180 0.314158 0.425424 8.98887 1.45197 8.51788 0.324462 -0.919809 0.380622 4.22433 9.44818 8.58016 -0.436280 -0.020812 0.577238 4.24670 6.60290 8.58565 0.035674 -0.000107 0.827235 2.26070 10.97095 8.41206 0.466136 -0.263679 0.616482 2.31584 5.09022 8.39053 -2.189964 0.118684 0.716291 8.53154 13.36898 6.51982 0.127761 -0.281826 0.130871 8.51407 2.67991 6.52105 -0.465799 0.038264 0.070030 3.85062 10.71028 6.53006 -0.231921 -0.298755 0.295269 3.87048 5.33636 6.53410 0.200201 0.077921 0.195086 1.73814 8.03067 9.03811 0.286439 0.060444 0.011788 1.89742 8.02365 0.73711 -0.159548 -0.238593 -0.098356 7.52081 10.77630 5.70248 -0.110803 -0.010819 -0.081873 7.52027 5.27815 5.70474 -0.134671 -0.037129 -0.055672 1.97056 13.85625 9.25288 -0.264130 -0.041949 0.155683 1.98019 2.18326 9.23775 -0.005328 -0.451644 0.390941 6.83716 10.23484 9.37102 0.021393 -0.369497 0.594636 6.82744 5.80791 9.37850 -0.082019 0.044583 0.276643 0.82147 11.01987 6.03074 0.077778 -0.077787 -0.098387 0.82106 5.03730 6.02663 0.313370 -0.150555 0.375842 2.89235 8.02716 3.15335 0.174138 0.001403 0.024290 3.84902 3.86999 1.39894 0.505639 -0.754251 -0.318814 3.88952 12.21153 1.42300 -1.264004 -2.049089 -1.252556 8.71681 4.16244 1.44373 0.216583 -0.675375 -0.193713 8.67710 11.91855 1.42289 -0.027236 -0.050184 -0.598220 1.37655 5.08590 1.47790 -0.174346 -0.210847 -0.439886 1.32598 10.95921 1.50173 1.008557 0.196747 -0.097909 9.01456 6.57583 1.44284 -0.324462 0.919809 -0.380622 8.99501 9.47944 1.43767 -0.938180 -0.314158 -0.425424 4.15490 1.42490 1.37507 -0.035674 0.000107 -0.827235 4.17727 14.63522 1.38057 0.436280 0.020812 -0.577238 6.08576 2.93758 1.57020 2.189964 -0.118684 -0.716291 6.14090 13.11245 1.54866 -0.466136 0.263679 -0.616482 9.48936 5.34789 3.43968 0.465799 -0.038264 -0.070030 9.47189 10.71442 3.44091 -0.127761 0.281826 -0.130871 4.53113 2.69144 3.42662 -0.200201 -0.077921 -0.195086 4.55098 13.37312 3.43066 0.231921 0.298755 -0.295269 6.66346 -0.00287 0.92261 -0.286439 -0.060444 -0.011788 6.50418 0.00415 9.22361 0.159548 0.238593 0.098356 0.88133 2.74965 4.25599 0.134671 0.037129 0.055672 0.88079 13.30710 4.25824 0.110803 0.010819 0.081873 6.42141 5.84454 0.72297 0.005328 0.451644 -0.390941 6.43104 10.22715 0.70784 0.264130 0.041949 -0.155683 1.57416 2.21989 0.58222 0.082019 -0.044583 -0.276643 1.56444 13.84856 0.58970 -0.021393 0.369497 -0.594636 7.58054 2.99050 3.93410 -0.313370 0.150555 -0.375842 7.58013 13.06353 3.92998 -0.077778 0.077787 0.098387 5.50925 0.00064 6.80737 -0.174138 -0.001403 -0.024290 1.65999 8.02698 8.02687 0.148566 0.029092 0.336221 0.83465 8.02541 9.37163 -0.470768 -0.125325 -0.014978 2.18098 8.02834 1.69704 -0.074876 -0.003836 -0.584186 2.72299 8.03073 0.24050 0.462506 0.180172 -0.068689 6.85564 10.48207 5.00883 0.106604 0.018202 0.002909 6.85408 5.57422 5.00722 0.051080 0.006314 -0.013894 7.68335 9.97019 6.24913 0.039420 0.024420 0.080642 7.68453 6.08673 6.24805 0.084140 0.048654 0.008711 2.48349 13.83436 8.38317 -0.162880 -0.024571 0.351705 2.47402 2.22035 8.39206 -0.117886 -0.003080 -0.013497 1.10994 14.31762 8.97932 -0.008003 0.049293 0.047966 1.11959 1.75005 8.98351 0.356803 0.368980 0.215630 7.60616 10.21386 8.77785 -0.077768 0.063861 -0.145445 7.61607 5.83858 8.77698 -0.266951 -0.267681 0.355179 6.12736 9.73019 8.92155 0.288795 0.243452 -0.077009 6.11946 6.33429 8.91875 0.082914 -0.086868 -0.025182 0.91367 10.04024 5.94370 -0.017185 0.034509 -0.045412 0.91313 6.01341 5.94433 -0.038941 0.105140 -0.072688 1.20074 11.22526 6.91212 -0.079391 0.097166 0.129201 1.20209 4.82883 6.91884 -0.373341 -0.107697 -0.189446 2.49501 8.02798 4.05129 0.041829 0.000205 0.185063 3.87106 8.02751 3.21517 -0.047694 -0.029297 0.096580 6.74161 0.00082 1.93385 -0.148566 -0.029092 -0.336221 7.56695 0.00239 0.58909 0.470768 0.125325 0.014978 6.22062 -0.00054 8.26368 0.074876 0.003836 0.584186 5.67861 -0.00293 9.72022 -0.462506 -0.180172 0.068689 1.54752 2.45358 4.95351 -0.051080 -0.006314 0.013894 1.54596 13.60133 4.95189 -0.106604 -0.018202 -0.002909 0.71708 1.94107 3.71268 -0.084140 -0.048654 -0.008711 0.71825 14.11321 3.71160 -0.039420 -0.024420 -0.080642 5.92758 5.80745 1.56866 0.117886 0.003080 0.013497 5.91812 10.24904 1.57756 0.162880 0.024571 -0.351705 7.28202 6.27775 0.97722 -0.356803 -0.368980 -0.215630 7.29166 9.76578 0.98140 0.008003 -0.049293 -0.047966 0.78553 2.18922 1.18374 0.266951 0.267681 -0.355179 0.79544 13.86954 1.18287 0.077768 -0.063861 0.145445 2.28214 1.69351 1.04198 -0.082914 0.086868 0.025182 2.27424 14.35321 1.03917 -0.288795 -0.243452 0.077009 7.48847 2.01439 4.01640 0.038941 -0.105140 0.072688 7.48793 14.04316 4.01702 0.017185 -0.034509 0.045412 7.19951 3.19897 3.04188 0.373341 0.107697 0.189446 7.20087 12.85814 3.04860 0.079391 -0.097166 -0.129201 5.90659 -0.00018 5.90944 -0.041829 -0.000205 -0.185063 4.53054 0.00029 6.74556 0.047694 0.029297 -0.096580 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000018 -0.000021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.7779531389 eV energy without entropy= -660.7343600422 energy(sigma->0) = -660.75615659 d Force = 0.1920426E+02[ 0.337E+00, 0.381E+02] d Energy = 0.1765108E+02 0.155E+01 d Force =-0.4144084E+03[-0.484E+03,-0.345E+03] d Ewald =-0.4147707E+03 0.362E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6814584E+00 (-0.6564489E+02) number of electron 559.9999892 magnetization augmentation part 34.4867679 magnetization free energy = -0.651832929693E+03 energy without entropy= -0.651832929693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1896143E+01 (-0.2431521E+01) number of electron 559.9999892 magnetization augmentation part 34.7524158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.653729072315E+03 energy without entropy= -0.653729072315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3764864E+00 (-0.1200287E+00) number of electron 559.9999892 magnetization augmentation part 34.5186853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 1.0136 1.9580 free energy = -0.653352585873E+03 energy without entropy= -0.653352585873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3808715E-01 (-0.6821463E-01) number of electron 559.9999892 magnetization augmentation part 34.4431214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.3160 0.9931 0.9931 free energy = -0.653314498721E+03 energy without entropy= -0.653314498721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2378530E-02 (-0.1366251E-01) number of electron 559.9999892 magnetization augmentation part 34.4758079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 2.5844 1.0815 1.0815 0.8190 free energy = -0.653312120190E+03 energy without entropy= -0.653312120190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4817254E-02 (-0.2966848E-02) number of electron 559.9999892 magnetization augmentation part 34.4855129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.6449 0.9360 0.9360 1.1432 1.1432 free energy = -0.653316937444E+03 energy without entropy= -0.653316937444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2635483E-02 (-0.5147326E-03) number of electron 559.9999892 magnetization augmentation part 34.4827384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.8957 1.3705 1.3705 0.8647 0.9375 0.9375 free energy = -0.653319572927E+03 energy without entropy= -0.653319572927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4274938E-02 (-0.2888766E-03) number of electron 559.9999892 magnetization augmentation part 34.4844399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.6887 1.7600 1.2711 1.0023 1.0023 0.9117 0.9117 free energy = -0.653323847865E+03 energy without entropy= -0.653323847865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2360446E-02 (-0.1081371E-03) number of electron 559.9999892 magnetization augmentation part 34.4849659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.6851 2.3290 1.1464 1.1464 0.9998 0.9998 0.8751 0.8751 free energy = -0.653326208311E+03 energy without entropy= -0.653326208311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3307804E-02 (-0.1046515E-03) number of electron 559.9999892 magnetization augmentation part 34.4860052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 3.3287 2.5569 1.4592 1.4592 0.9815 0.9815 0.9499 0.9499 0.7406 free energy = -0.653329516115E+03 energy without entropy= -0.653329516115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2485857E-02 (-0.1061436E-03) number of electron 559.9999892 magnetization augmentation part 34.4859455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6256 4.5711 2.6591 1.9797 1.3560 1.0054 1.0054 0.9704 0.9704 0.8694 0.8694 free energy = -0.653332001971E+03 energy without entropy= -0.653332001971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1069933E-02 (-0.3745011E-04) number of electron 559.9999892 magnetization augmentation part 34.4850916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 4.5579 2.8449 1.9964 1.3096 0.9942 0.9942 0.9556 0.9556 1.0411 0.9169 0.8453 free energy = -0.653333071905E+03 energy without entropy= -0.653333071905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3027943E-03 (-0.2880746E-05) number of electron 559.9999892 magnetization augmentation part 34.4849754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6196 5.0443 2.8266 2.1186 1.3625 1.3625 1.0326 1.0326 0.9970 0.9970 0.8457 0.9079 0.9079 free energy = -0.653333374699E+03 energy without entropy= -0.653333374699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2171529E-03 (-0.3143506E-05) number of electron 559.9999892 magnetization augmentation part 34.4849392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6324 5.5255 2.9052 2.0842 1.5639 1.5639 1.0538 1.0538 0.9844 0.9844 0.9085 0.9085 0.8875 0.7982 free energy = -0.653333591852E+03 energy without entropy= -0.653333591852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1063575E-03 (-0.1381469E-05) number of electron 559.9999892 magnetization augmentation part 34.4849745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 5.6596 3.1100 2.2176 2.0045 1.0021 1.0021 1.1744 1.1744 1.1975 1.0513 1.0513 0.9369 0.8590 0.6914 free energy = -0.653333698209E+03 energy without entropy= -0.653333698209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7022208E-04 (-0.1023350E-05) number of electron 559.9999892 magnetization augmentation part 34.4849745 magnetization free energy = -0.653333768431E+03 energy without entropy= -0.653333768431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.8938 2 -38.2690 3 -37.8050 4 -37.8548 5 -37.8938 6 -38.2690 7 -37.8548 8 -37.8050 9 -41.4942 10 -41.3730 11 -43.9602 12 -43.5695 13 -44.8203 14 -44.8203 15 -43.5695 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-0.470739 0.79511 2.20407 1.16803 0.323644 0.225770 -0.551917 0.80986 13.86722 1.18684 -0.022377 -0.190793 -0.098972 2.28191 1.69222 1.04901 -0.318072 0.285316 -0.450931 2.25534 14.33664 1.04477 0.110910 -0.063315 0.031476 7.49093 2.01326 4.01994 0.005584 0.084069 -0.090967 7.48880 14.04100 4.02023 -0.020590 0.308915 0.005882 7.21435 3.20706 3.04184 -0.054563 0.124376 -0.680398 7.20523 12.85242 3.04392 0.280438 0.034578 0.126554 5.89989 -0.00041 5.90917 0.108671 0.008114 -0.663799 4.53249 0.00187 6.74017 -0.296316 0.033464 -0.139723 ----------------------------------------------------------------------------------- total drift: 0.000011 -0.000015 -0.000065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.0845622740 eV energy without entropy= -663.0845622740 energy(sigma->0) = -663.08456227 d Force = 0.2085944E+01[-0.204E+01, 0.621E+01] d Energy = 0.2306609E+01-0.221E+00 d Force = 0.7209394E+03[ 0.705E+03, 0.737E+03] d Ewald = 0.7201691E+03 0.770E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -2.306609 1 .order -2.085944 -6.210600 2.038712 (g-gl).g = 0.792E+01 g.g = 0.743E+01 gl.gl = 0.174E+02 g(Force) = 0.743E+01 g(Stress)= 0.000E+00 ortho =-0.486E+00 gamma = 0.45544 trial = 0.86130 opt step = 0.67213 (harmonic = 0.64844) maximal distance =0.15975405 next E = -663.306105 (d E = -2.52815) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2048502E+00 (-0.3146500E+01) number of electron 559.9999938 magnetization augmentation part 34.5237173 magnetization free energy = -0.653538548406E+03 energy without entropy= -0.653538548406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6332249E-01 (-0.9032048E-01) number of electron 559.9999938 magnetization augmentation part 34.4908733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 1.2548 free energy = -0.653601870895E+03 energy without entropy= -0.653601870895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1764845E-01 (-0.5582589E-02) number of electron 559.9999938 magnetization augmentation part 34.5165551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 1.0127 1.6580 free energy = -0.653584222449E+03 energy without entropy= -0.653584222449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3109866E-02 (-0.1552628E-02) number of electron 559.9999938 magnetization augmentation part 34.5179496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 1.0386 1.0386 1.6541 free energy = -0.653581112583E+03 energy without entropy= -0.653581112583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8259604E-03 (-0.1702461E-03) number of electron 559.9999938 magnetization augmentation part 34.5139777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2610 0.9304 1.2253 1.2253 free energy = -0.653580286623E+03 energy without entropy= -0.653580286623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7314310E-03 (-0.1046989E-03) number of electron 559.9999938 magnetization augmentation part 34.5119456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.4045 1.2225 1.2225 0.9731 0.9731 free energy = -0.653579555192E+03 energy without entropy= -0.653579555192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1575900E-04 (-0.4052829E-04) number of electron 559.9999938 magnetization augmentation part 34.5119456 magnetization free energy = -0.653579539433E+03 energy without entropy= -0.653579539433E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.3049790719 eV energy without entropy= -663.3049790719 energy(sigma->0) = -663.30497907 d Force = 0.2250189E+00[ 0.228E-02, 0.448E+00] d Energy = 0.2204168E+00 0.460E-02 d Force =-0.1555021E+03[-0.156E+03,-0.155E+03] d Ewald =-0.1554935E+03-0.863E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9288323E+00 (-0.2258508E+02) number of electron 559.9999941 magnetization augmentation part 34.6907667 magnetization free energy = -0.654508387497E+03 energy without entropy= -0.654508387497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7674793E+00 (-0.9044927E+00) number of electron 559.9999941 magnetization augmentation part 34.6596437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 free energy = -0.655275866834E+03 energy without entropy= -0.655275866834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6498372E-01 (-0.3595354E-01) number of electron 559.9999941 magnetization augmentation part 34.6121647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 1.1681 1.7395 free energy = -0.655210883113E+03 energy without entropy= -0.655210883113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5436616E-02 (-0.1515297E-01) number of electron 559.9999941 magnetization augmentation part 34.6157000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 2.3673 1.0341 1.0341 free energy = -0.655216319728E+03 energy without entropy= -0.655216319728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1150575E-01 (-0.3733316E-02) number of electron 559.9999941 magnetization augmentation part 34.6180681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 2.6411 1.0881 1.0881 0.9643 free energy = -0.655227825479E+03 energy without entropy= -0.655227825479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4598203E-02 (-0.9361606E-03) number of electron 559.9999941 magnetization augmentation part 34.6165629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.7349 1.1588 1.1588 1.0808 1.0808 free energy = -0.655232423682E+03 energy without entropy= -0.655232423682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2597165E-02 (-0.2018916E-03) number of electron 559.9999941 magnetization augmentation part 34.6169350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 2.8752 1.9391 1.1983 0.9342 0.9933 0.9933 free energy = -0.655235020847E+03 energy without entropy= -0.655235020847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2557281E-02 (-0.1112849E-03) number of electron 559.9999941 magnetization augmentation part 34.6171980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.8776 2.2300 1.1221 1.1221 0.9127 1.0383 1.0383 free energy = -0.655237578128E+03 energy without entropy= -0.655237578128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1325499E-02 (-0.4886506E-04) number of electron 559.9999941 magnetization augmentation part 34.6181554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 2.5918 2.5918 1.3296 1.3296 0.9671 0.9671 0.9040 0.9040 free energy = -0.655238903628E+03 energy without entropy= -0.655238903628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1072821E-02 (-0.2864810E-04) number of electron 559.9999941 magnetization augmentation part 34.6183362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 3.2212 2.8441 1.7639 1.3305 0.9799 0.9799 0.9207 1.0395 1.0395 free energy = -0.655239976448E+03 energy without entropy= -0.655239976448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9574932E-03 (-0.4459369E-04) number of electron 559.9999941 magnetization augmentation part 34.6186270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 4.0002 2.9479 2.1488 1.2466 0.9573 0.9573 1.1008 0.9702 1.0094 1.0094 free energy = -0.655240933941E+03 energy without entropy= -0.655240933941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2057866E-03 (-0.7606657E-05) number of electron 559.9999941 magnetization augmentation part 34.6184190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 4.8008 2.7266 2.3702 1.3444 1.3444 0.9662 0.9662 1.0047 1.0047 0.8799 0.8799 free energy = -0.655241139728E+03 energy without entropy= -0.655241139728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5765754E-04 (-0.2568362E-05) number of electron 559.9999941 magnetization augmentation part 34.6184190 magnetization free energy = -0.655241197386E+03 energy without entropy= -0.655241197386E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.8832 2 -38.2098 3 -37.7622 4 -37.8597 5 -37.8832 6 -38.2098 7 -37.8597 8 -37.7622 9 -41.6631 10 -41.5149 11 -43.9682 12 -43.6476 13 -44.6614 14 -44.6614 15 -43.6476 16 -43.9682 17 -97.1290 18 -96.9527 19 -98.3280 20 -98.4029 21 -96.9527 22 -97.1290 23 -98.4029 24 -98.3280 25 -96.9128 26 -96.2329 27 -96.0823 28 -95.7214 29 -96.9128 30 -96.2329 31 -95.7214 32 -96.0823 33 -77.5980 34 -78.6682 35 -77.0558 36 -76.3276 37 -76.3425 38 -77.0485 39 -76.5367 40 -76.1205 41 -78.3926 42 -78.3772 43 -78.4997 44 -77.7039 45 -77.0589 46 -76.7901 47 -77.4252 48 -77.5270 49 -80.0770 50 -75.6028 51 -77.8301 52 -77.6482 53 -78.3905 54 -75.3933 55 -76.7365 56 -79.5152 57 -78.0972 58 -77.7956 59 -77.4586 60 -78.6682 61 -77.5980 62 -76.3276 63 -77.0558 64 -77.0485 65 -76.3425 66 -76.1205 67 -76.5367 68 -78.3772 69 -78.3926 70 -77.7039 71 -78.4997 72 -76.7901 73 -77.0589 74 -77.5270 75 -77.4252 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0.00000 309 3.4218 0.00000 310 3.4507 0.00000 311 3.6743 0.00000 312 3.7108 0.00000 313 3.7392 0.00000 314 3.8202 0.00000 315 3.8623 0.00000 316 3.9198 0.00000 317 3.9206 0.00000 318 3.9699 0.00000 319 3.9734 0.00000 320 4.0289 0.00000 321 4.0340 0.00000 322 4.0828 0.00000 323 4.1068 0.00000 324 4.1497 0.00000 325 4.1681 0.00000 326 4.2156 0.00000 327 4.2208 0.00000 328 4.2578 0.00000 329 4.2921 0.00000 330 4.3184 0.00000 331 4.3245 0.00000 332 4.3336 0.00000 333 4.3552 0.00000 334 4.3958 0.00000 335 4.4111 0.00000 336 4.4355 0.00000 337 4.4635 0.00000 338 4.4750 0.00000 339 4.4797 0.00000 340 4.5120 0.00000 341 4.5367 0.00000 342 4.5450 0.00000 343 4.5782 0.00000 344 4.5971 0.00000 345 4.6010 0.00000 346 4.6583 0.00000 347 4.7196 0.00000 348 4.7548 0.00000 349 4.7641 0.00000 350 4.7931 0.00000 351 4.7987 0.00000 352 4.8591 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -30.9438 2.00000 2 -30.9437 2.00000 3 -30.5969 2.00000 4 -30.5969 2.00000 5 -30.5906 2.00000 6 -30.5846 2.00000 7 -30.4904 2.00000 8 -30.4849 2.00000 9 -26.6124 2.00000 10 -26.6116 2.00000 11 -26.3732 2.00000 12 -26.3726 2.00000 13 -25.0934 2.00000 14 -25.0903 2.00000 15 -24.9697 2.00000 16 -24.9672 2.00000 17 -24.6022 2.00000 18 -24.6022 2.00000 19 -24.1114 2.00000 20 -24.1114 2.00000 21 -23.0637 2.00000 22 -23.0627 2.00000 23 -23.0187 2.00000 24 -23.0180 2.00000 25 -22.8767 2.00000 26 -22.8448 2.00000 27 -22.6215 2.00000 28 -22.5994 2.00000 29 -22.5276 2.00000 30 -22.5058 2.00000 31 -22.5011 2.00000 32 -22.4717 2.00000 33 -22.4606 2.00000 34 -22.4445 2.00000 35 -22.3084 2.00000 36 -22.2901 2.00000 37 -22.2645 2.00000 38 -22.2232 2.00000 39 -22.1756 2.00000 40 -22.1753 2.00000 41 -22.0303 2.00000 42 -22.0297 2.00000 43 -21.9146 2.00000 44 -21.9138 2.00000 45 -21.4669 2.00000 46 -21.4668 2.00000 47 -21.2938 2.00000 48 -21.2911 2.00000 49 -21.1621 2.00000 50 -21.1588 2.00000 51 -21.1432 2.00000 52 -21.1427 2.00000 53 -20.9589 2.00000 54 -20.9581 2.00000 55 -20.8488 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-------------------------------------------------------------------------------------------------------- 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 -14.630 -0.410 -0.001 -0.005 0.000 -0.001 -0.005 0.000 -0.410 -1.789 -0.001 -0.005 -0.000 -0.001 -0.005 -0.000 -0.001 -0.001 -17.415 0.001 -0.000 -17.145 0.001 -0.000 -0.005 -0.005 0.001 -17.413 -0.002 0.001 -17.144 -0.001 0.000 -0.000 -0.000 -0.002 -17.419 -0.000 -0.001 -17.149 -0.001 -0.001 -17.145 0.001 -0.000 -16.872 0.001 -0.000 -0.005 -0.005 0.001 -17.144 -0.001 0.001 -16.871 -0.001 0.000 -0.000 -0.000 -0.001 -17.149 -0.000 -0.001 -16.876 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.006 -0.001 0.000 -0.005 -0.001 0.000 0.002 0.000 0.001 -0.006 0.000 0.000 -0.006 0.000 -0.001 -0.000 0.000 0.000 -0.005 0.000 0.000 -0.005 -0.002 -0.000 0.001 0.000 -0.001 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 -0.012 -0.078 -0.001 0.012 0.080 0.001 0.000 -0.000 -0.001 0.001 0.001 -0.007 0.200 0.015 0.096 0.049 -0.009 -0.055 -0.046 -0.000 0.000 0.001 -0.004 -0.002 -0.012 0.015 3.223 0.013 -0.013 -1.215 -0.008 0.011 -0.004 0.043 -0.001 -0.002 -0.001 -0.078 0.096 0.013 3.233 -0.128 -0.008 -1.213 0.110 -0.001 0.004 0.019 -0.018 -0.017 -0.001 0.049 -0.013 -0.128 2.938 0.011 0.110 -0.979 0.005 -0.002 -0.021 0.004 0.027 0.012 -0.009 -1.215 -0.008 0.011 1.218 0.003 -0.008 0.003 -0.030 0.001 0.002 -0.001 0.080 -0.055 -0.008 -1.213 0.110 0.003 1.204 -0.093 0.001 -0.002 -0.008 0.015 0.015 0.001 -0.046 0.011 0.110 -0.979 -0.008 -0.093 1.031 -0.003 0.002 0.018 0.005 -0.023 0.000 -0.000 -0.004 -0.001 0.005 0.003 0.001 -0.003 0.006 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.043 0.004 -0.002 -0.030 -0.002 0.002 -0.001 0.005 0.000 -0.000 -0.000 -0.001 0.001 -0.001 0.019 -0.021 0.001 -0.008 0.018 -0.000 0.000 0.007 -0.002 0.000 0.001 -0.004 -0.002 -0.018 0.004 0.002 0.015 0.005 0.000 -0.000 -0.002 0.003 0.001 0.001 -0.002 -0.001 -0.017 0.027 -0.001 0.015 -0.023 0.000 -0.000 0.000 0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251239 Edisp (eV): -9.75986 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 105871.99216104448.67360************ -259.33776 91.77455 567.63908 Hartree115335.43416114695.97490************ -182.26880 32.40665 441.88240 E(xc) -2503.34027 -2507.33393 -2501.59239 0.37067 -0.28341 1.32136 Local ************************215624.40266 447.90120 -127.90226 -994.16486 n-local -660.27083 -670.65227 -673.41644 3.63977 4.38348 -4.46884 augment 152.97168 167.23739 150.32943 -0.46493 0.00819 -0.01857 Kinetic 10169.72888 10381.33625 10104.46473 -12.32001 1.16467 -9.77066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.85519 -11.43162 -7.94627 0.05236 -0.10378 0.41726 ------------------------------------------------------------------------------------- Total 13.51717 3.68072 -18.62254 -2.42749 1.44809 2.83719 in kB 6.10784 1.66316 -8.41475 -1.09688 0.65433 1.28201 external pressure = -0.21 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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4.58299 13.41457 3.42311 0.130992 -0.264717 -2.448570 6.66674 -0.01254 0.90293 0.723615 -0.067368 0.285280 6.50365 0.02782 9.25486 -0.272040 0.197770 0.680845 0.88999 2.75158 4.25462 -0.048831 -0.026676 -0.062531 0.88492 13.30766 4.26082 -0.098173 0.024260 -0.119256 6.39829 5.88324 0.69170 -0.683499 0.095038 -0.173822 6.44931 10.23181 0.69006 -0.270930 -0.687579 0.125954 1.58451 2.21888 0.55290 0.131939 -0.088431 -0.028235 1.54538 13.88552 0.53878 -0.294871 0.356694 -0.012741 7.56384 2.99309 3.92861 -0.017472 0.159895 0.066890 7.57106 13.06414 3.93240 -0.020928 -0.035262 0.033493 5.50153 0.00114 6.79782 0.223035 -0.009835 -0.167693 1.67268 8.02746 8.04698 -0.066210 0.010237 0.112771 0.81422 8.01179 9.36208 -0.070309 -0.132493 0.003704 2.17513 8.02806 1.64776 -0.094842 -0.016205 0.040940 2.75128 8.04928 0.24307 0.019251 0.160872 -0.049979 6.86120 10.48136 5.00456 -0.056794 -0.082239 -0.118214 6.85518 5.57638 5.00197 -0.039158 0.043225 -0.019741 7.68618 9.97401 6.25575 -0.015031 0.057707 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0.049979 1.54643 2.45142 4.95875 0.039158 -0.043225 0.019741 1.54041 13.60204 4.95617 0.056794 0.082239 0.118214 0.70924 1.93909 3.71426 -0.017235 0.058415 0.078947 0.71542 14.10939 3.70498 0.015031 -0.057707 0.014451 5.94640 5.80719 1.55798 0.018106 0.004320 -0.174767 5.92876 10.25035 1.54534 -0.149028 -0.312394 -0.087114 7.26216 6.24840 0.95875 0.382400 0.069547 -0.200654 7.30005 9.75328 0.97714 0.168260 -0.266542 -0.102143 0.80506 2.21440 1.15168 -0.217559 0.086406 -0.141497 0.81434 13.86278 1.18730 0.034796 -0.199008 -0.230353 2.27557 1.69741 1.04358 0.016119 -0.066695 -0.161938 2.24980 14.32912 1.04766 0.027838 -0.096846 -0.112626 7.49204 2.01401 4.01988 -0.024694 0.019183 -0.099886 7.48880 14.04554 4.02161 -0.051312 -0.002233 -0.051152 7.22011 3.21241 3.03103 0.176463 -0.011675 -0.042804 7.21201 12.85066 3.04408 0.132606 0.046187 0.133522 5.89926 -0.00030 5.89682 -0.146866 0.003550 -0.027871 4.52822 0.00320 6.73554 -0.194295 0.037388 -0.115644 ----------------------------------------------------------------------------------- total drift: 0.000048 -0.000023 -0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.0010570053 eV energy without entropy= -665.0010570053 energy(sigma->0) = -665.00105701 d Force = 0.1703518E+01[-0.429E+00, 0.384E+01] d Energy = 0.1696078E+01 0.744E-02 d Force = 0.2132191E+03[ 0.208E+03, 0.218E+03] d Ewald = 0.2129045E+03 0.315E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.696078 1 .order -1.703518 -3.836181 0.429145 (g-gl).g = 0.741E+01 g.g = 0.826E+01 gl.gl = 0.743E+01 g(Force) = 0.826E+01 g(Stress)= 0.000E+00 ortho =-0.120E-01 gamma = 0.99647 trial = 0.46521 opt step = 0.41796 (harmonic = 0.41841) maximal distance =0.12871091 next E = -665.022858 (d E = -1.71788) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1748678E-01 (-0.2322192E+00) number of electron 559.9999934 magnetization augmentation part 34.6071537 magnetization free energy = -0.655258626505E+03 energy without entropy= -0.655258626505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7036548E-02 (-0.8788097E-02) number of electron 559.9999934 magnetization augmentation part 34.6077282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 1.2148 free energy = -0.655265663052E+03 energy without entropy= -0.655265663052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1016220E-02 (-0.3889516E-03) number of electron 559.9999934 magnetization augmentation part 34.6095539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 1.0533 1.8010 free energy = -0.655264646832E+03 energy without entropy= -0.655264646832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2745014E-03 (-0.1095530E-03) number of electron 559.9999934 magnetization augmentation part 34.6089943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.3005 0.9909 0.9909 free energy = -0.655264372331E+03 energy without entropy= -0.655264372331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9675583E-05 (-0.2437878E-04) number of electron 559.9999934 magnetization augmentation part 34.6089943 magnetization free energy = -0.655264382006E+03 energy without entropy= -0.655264382006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.8804 2 -38.2128 3 -37.7639 4 -37.8541 5 -37.8804 6 -38.2128 7 -37.8541 8 -37.7639 9 -41.6455 10 -41.4990 11 -43.9948 12 -43.6719 13 -44.7074 14 -44.7074 15 -43.6719 16 -43.9948 17 -97.1128 18 -96.9322 19 -98.3132 20 -98.3949 21 -96.9322 22 -97.1128 23 -98.3949 24 -98.3132 25 -96.9093 26 -96.2271 27 -96.0817 28 -95.7207 29 -96.9093 30 -96.2271 31 -95.7207 32 -96.0817 33 -77.5437 34 -78.6235 35 -76.9993 36 -76.3158 37 -76.3437 38 -76.9832 39 -76.5602 40 -76.1388 41 -78.3667 42 -78.3569 43 -78.4532 44 -77.6732 45 -77.0339 46 -76.7682 47 -77.4874 48 -77.5853 49 -80.0593 50 -75.5950 51 -77.8178 52 -77.6399 53 -78.3734 54 -75.3894 55 -76.7251 56 -79.5008 57 -78.0786 58 -77.7875 59 -77.4584 60 -78.6235 61 -77.5437 62 -76.3158 63 -76.9993 64 -76.9832 65 -76.3437 66 -76.1388 67 -76.5602 68 -78.3569 69 -78.3667 70 -77.6732 71 -78.4532 72 -76.7682 73 -77.0339 74 -77.5853 75 -77.4873 76 -80.0593 77 -75.5950 78 -77.6399 79 -77.8178 80 -75.3894 81 -78.3734 82 -79.5008 83 -76.7251 84 -77.7875 85 -78.0786 86 -77.4584 87 -42.7396 88 -43.9090 89 -39.3755 90 -40.0424 91 -41.0561 92 -40.7225 93 -41.3643 94 -41.1915 95 -41.5443 96 -39.4550 97 -41.1331 98 -39.2970 99 -40.7489 100 -42.8238 101 -40.8082 102 -42.6563 103 -41.5814 104 -41.4035 105 -41.6799 106 -41.1372 107 -41.2876 108 -41.2519 109 -42.7397 110 -43.9091 111 -39.3755 112 -40.0425 113 -40.7226 114 -41.0561 115 -41.1915 116 -41.3643 117 -39.4549 118 -41.5442 119 -39.2970 120 -41.1332 121 -42.8237 122 -40.7490 123 -42.6564 124 -40.8083 125 -41.4035 126 -41.5814 127 -41.1373 128 -41.6800 129 -41.2875 130 -41.2519 E-fermi : -1.8478 XC(G=0): -4.2098 alpha+bet : -3.3226 Fermi energy: -1.8478452549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.9467 2.00000 2 -30.9467 2.00000 3 -30.5941 2.00000 4 -30.5941 2.00000 5 -30.5851 2.00000 6 -30.5789 2.00000 7 -30.4922 2.00000 8 -30.4865 2.00000 9 -26.5767 2.00000 10 -26.5759 2.00000 11 -26.3317 2.00000 12 -26.3310 2.00000 13 -25.0876 2.00000 14 -25.0846 2.00000 15 -24.9536 2.00000 16 -24.9511 2.00000 17 -24.5726 2.00000 18 -24.5726 2.00000 19 -24.0835 2.00000 20 -24.0835 2.00000 21 -23.0063 2.00000 22 -23.0038 2.00000 23 -22.9809 2.00000 24 -22.9801 2.00000 25 -22.8534 2.00000 26 -22.8136 2.00000 27 -22.5514 2.00000 28 -22.5308 2.00000 29 -22.5142 2.00000 30 -22.4719 2.00000 31 -22.4617 2.00000 32 -22.4606 2.00000 33 -22.4417 2.00000 34 -22.4216 2.00000 35 -22.3127 2.00000 36 -22.2914 2.00000 37 -22.2551 2.00000 38 -22.2109 2.00000 39 -22.1813 2.00000 40 -22.1813 2.00000 41 -22.0681 2.00000 42 -22.0677 2.00000 43 -21.9877 2.00000 44 -21.9869 2.00000 45 -21.4574 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2.00000 96 -12.9948 2.00000 97 -12.7894 2.00000 98 -12.7693 2.00000 99 -12.3441 2.00000 100 -12.3432 2.00000 101 -11.7665 2.00000 102 -11.7662 2.00000 103 -11.5917 2.00000 104 -11.5724 2.00000 105 -11.3889 2.00000 106 -11.3863 2.00000 107 -10.9022 2.00000 108 -10.8822 2.00000 109 -10.7380 2.00000 110 -10.6450 2.00000 111 -10.5654 2.00000 112 -10.5527 2.00000 113 -10.4949 2.00000 114 -10.4798 2.00000 115 -10.4438 2.00000 116 -10.3458 2.00000 117 -10.3179 2.00000 118 -10.3042 2.00000 119 -10.2751 2.00000 120 -10.2701 2.00000 121 -10.0718 2.00000 122 -10.0399 2.00000 123 -10.0294 2.00000 124 -10.0179 2.00000 125 -9.6645 2.00000 126 -9.6566 2.00000 127 -9.5844 2.00000 128 -9.5798 2.00000 129 -9.4141 2.00000 130 -9.3157 2.00000 131 -9.2748 2.00000 132 -9.2644 2.00000 133 -9.2546 2.00000 134 -9.1842 2.00000 135 -9.0818 2.00000 136 -9.0444 2.00000 137 -9.0387 2.00000 138 -9.0099 2.00000 139 -8.9832 2.00000 140 -8.9249 2.00000 141 -8.6606 2.00000 142 -8.6380 2.00000 143 -8.5454 2.00000 144 -8.5307 2.00000 145 -8.3650 2.00000 146 -8.2215 2.00000 147 -8.1580 2.00000 148 -8.1544 2.00000 149 -8.1266 2.00000 150 -8.0628 2.00000 151 -7.9569 2.00000 152 -7.9527 2.00000 153 -7.9049 2.00000 154 -7.7828 2.00000 155 -7.7387 2.00000 156 -7.6431 2.00000 157 -7.5960 2.00000 158 -7.5142 2.00000 159 -7.5014 2.00000 160 -7.4156 2.00000 161 -7.4151 2.00000 162 -7.3672 2.00000 163 -7.3393 2.00000 164 -7.1725 2.00000 165 -7.1709 2.00000 166 -7.1413 2.00000 167 -6.9161 2.00000 168 -6.9069 2.00000 169 -6.7260 2.00000 170 -6.7081 2.00000 171 -6.6902 2.00000 172 -6.6575 2.00000 173 -6.5520 2.00000 174 -6.5354 2.00000 175 -6.4359 2.00000 176 -6.4246 2.00000 177 -6.4092 2.00000 178 -6.3953 2.00000 179 -6.2945 2.00000 180 -6.2815 2.00000 181 -6.1804 2.00000 182 -6.1650 2.00000 183 -6.1244 2.00000 184 -6.1157 2.00000 185 -6.0241 2.00000 186 -6.0135 2.00000 187 -5.9860 2.00000 188 -5.9625 2.00000 189 -5.8994 2.00000 190 -5.8825 2.00000 191 -5.7369 2.00000 192 -5.7256 2.00000 193 -5.6514 2.00000 194 -5.5899 2.00000 195 -5.5350 2.00000 196 -5.5346 2.00000 197 -5.5067 2.00000 198 -5.4195 2.00000 199 -5.3618 2.00000 200 -5.2817 2.00000 201 -5.2285 2.00000 202 -5.1943 2.00000 203 -5.1780 2.00000 204 -5.1437 2.00000 205 -5.1010 2.00000 206 -5.0788 2.00000 207 -5.0407 2.00000 208 -5.0379 2.00000 209 -5.0155 2.00000 210 -4.9427 2.00000 211 -4.9401 2.00000 212 -4.9115 2.00000 213 -4.8979 2.00000 214 -4.8857 2.00000 215 -4.8536 2.00000 216 -4.8509 2.00000 217 -4.8394 2.00000 218 -4.7590 2.00000 219 -4.7582 2.00000 220 -4.7369 2.00000 221 -4.7249 2.00000 222 -4.7041 2.00000 223 -4.6933 2.00000 224 -4.6839 2.00000 225 -4.6574 2.00000 226 -4.6465 2.00000 227 -4.6215 2.00000 228 -4.5784 2.00000 229 -4.5368 2.00000 230 -4.5079 2.00000 231 -4.5048 2.00000 232 -4.4501 2.00000 233 -4.4279 2.00000 234 -4.3699 2.00000 235 -4.3120 2.00000 236 -4.3010 2.00000 237 -4.2652 2.00000 238 -4.2467 2.00000 239 -4.1594 2.00000 240 -4.1523 2.00000 241 -4.1272 2.00000 242 -4.1212 2.00000 243 -4.1191 2.00000 244 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-.186E-03 0.355E-12 -.124E-12 0.149E-11 -.195E-13 0.798E-14 0.591E-14 0.257E-07 0.371E-07 0.784E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37271 8.02219 3.84388 0.042647 -0.080684 -0.297418 4.71220 8.03045 6.12164 0.087207 -0.004847 -0.153740 5.61126 12.96836 6.08829 0.101162 0.019790 0.163052 5.60957 3.07951 6.06084 0.118047 -0.102302 -0.051257 0.02889 0.00561 6.11685 -0.042647 0.080684 0.297418 3.68940 -0.00265 3.83909 -0.087207 0.004847 0.153740 2.79204 4.94829 3.89988 -0.118047 0.102302 0.051257 2.79034 11.11504 3.87243 -0.101162 -0.019790 -0.163052 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.33206 4.06487 0.34414 -0.132706 -0.540228 -0.243452 1.24895 12.11872 9.55017 0.665939 -0.114083 -0.109924 4.82304 -0.00762 0.34372 0.476227 0.341626 0.382833 3.57857 8.03542 9.61701 -0.476227 -0.341626 -0.382833 7.15265 11.96468 0.41055 -0.665939 0.114083 0.109924 6.06954 3.96293 9.61659 0.132706 0.540228 0.243452 8.43221 13.35558 8.03384 0.476614 -0.331173 0.967706 8.51918 2.74835 8.04499 -0.213211 -0.778252 0.421302 3.73857 10.83066 8.04096 0.330445 -0.762220 -1.608494 3.66871 5.24058 8.02323 -0.265294 1.789395 -1.584686 9.48425 5.27945 1.91574 0.213211 0.778252 -0.421302 -0.03061 10.72782 1.92688 -0.476614 0.331173 -0.967706 4.73289 2.78722 1.93750 0.265294 -1.789395 1.584686 4.66303 13.25274 1.91977 -0.330445 0.762220 1.608494 1.48283 8.03037 5.85759 0.052351 0.027651 0.420635 7.69201 8.00494 7.13103 0.035849 -0.113964 0.089063 2.76854 14.25831 6.32915 0.008769 -0.147779 0.156219 2.77899 1.78795 6.27900 0.104733 0.033945 -0.181982 6.91877 -0.00257 4.10313 -0.052351 -0.027651 -0.420635 0.70959 0.02286 2.82970 -0.035849 0.113964 -0.089063 5.62261 6.23985 3.68172 -0.104733 -0.033945 0.181982 5.63306 9.82509 3.63157 -0.008769 0.147779 -0.156219 4.52252 11.92081 8.58089 -0.516649 -0.494239 -0.008320 4.53793 4.19293 8.60258 -0.542813 -0.510853 0.175377 9.33819 12.13876 8.59079 -2.253816 0.780456 -1.206094 9.25854 3.92121 8.53120 -0.433188 -0.101803 -0.200887 7.05421 13.11845 8.44854 0.993565 0.320617 -0.302636 7.01806 2.95899 8.51941 1.985522 -1.360589 -1.477027 9.08684 14.60765 8.55181 -0.218339 -1.075189 -0.404558 8.99535 1.42514 8.53245 -0.373675 1.473582 -0.428732 4.18591 9.43335 8.62879 0.289247 1.962626 -0.519628 4.27491 6.61170 8.66188 0.121353 -1.622594 -0.402137 2.26608 10.93734 8.46664 0.551057 -0.444241 0.021674 2.27717 5.11946 8.41079 0.519181 0.186043 0.060800 8.54974 13.34154 6.52465 0.233984 -0.014929 0.370474 8.46839 2.68647 6.52373 -0.138677 0.136926 0.463964 3.82012 10.67097 6.53806 -0.138625 0.203039 2.213678 3.90637 5.34346 6.54252 -0.036859 -0.114754 1.954257 1.73593 8.03985 9.05798 -0.718530 0.069707 -0.348040 1.89789 8.00118 0.70752 0.251058 -0.201078 -0.637819 7.51699 10.77574 5.70013 0.078992 -0.020232 0.098102 7.51224 5.27620 5.70624 0.023516 0.031302 0.042237 1.95358 13.85060 9.27097 0.198837 0.705820 -0.200098 2.00224 2.14669 9.26720 0.615889 -0.118332 0.190807 6.85511 10.19986 9.41930 0.286963 -0.358006 0.054921 6.81763 5.80823 9.40708 -0.123515 0.129766 -0.018883 0.82995 11.01889 6.02831 0.037214 0.059622 -0.021192 0.83712 5.03480 6.03245 0.009982 -0.142304 -0.102391 2.89974 8.02665 3.16302 -0.202289 0.011370 0.114916 3.86367 3.83487 1.35815 0.542813 0.510853 -0.175377 3.87908 12.16259 1.37984 0.516649 0.494239 0.008320 8.74489 4.10659 1.42952 0.433188 0.101803 0.200887 8.66524 11.94464 1.36993 2.253816 -0.780456 1.206094 1.38354 5.06881 1.44131 -1.985522 1.360589 1.477027 1.34739 10.96495 1.51218 -0.993565 -0.320617 0.302636 9.00809 6.60266 1.42828 0.373675 -1.473582 0.428732 8.91659 9.47575 1.40891 0.218339 1.075189 0.404558 4.12669 1.41610 1.29885 -0.121353 1.622594 0.402137 4.21569 14.65005 1.33194 -0.289247 -1.962626 0.519628 6.12444 2.90834 1.54994 -0.519181 -0.186043 -0.060800 6.13552 13.14606 1.49409 -0.551057 0.444241 -0.021674 9.53504 5.34133 3.43699 0.138677 -0.136926 -0.463964 9.45369 10.74186 3.43607 -0.233984 0.014929 -0.370474 4.49523 2.68434 3.41821 0.036859 0.114754 -1.954257 4.58148 13.41243 3.42267 0.138625 -0.203039 -2.213678 6.66567 -0.01205 0.90275 0.718530 -0.069707 0.348040 6.50371 0.02662 9.25320 -0.251058 0.201078 0.637819 0.88936 2.75160 4.25449 -0.023516 -0.031302 -0.042237 0.88461 13.30766 4.26060 -0.078992 0.020232 -0.098102 6.39937 5.88111 0.69352 -0.615889 0.118332 -0.190807 6.44802 10.23280 0.68975 -0.198837 -0.705820 0.200098 1.58397 2.21957 0.55364 0.123515 -0.129766 0.018883 1.54650 13.88354 0.54142 -0.286963 0.358006 -0.054921 7.56448 2.99300 3.92828 -0.009982 0.142304 0.102391 7.57165 13.06451 3.93242 -0.037214 -0.059622 0.021192 5.50186 0.00115 6.79771 0.202289 -0.011370 -0.114916 1.67189 8.02743 8.04494 -0.038454 0.010565 0.198653 0.81502 8.01251 9.36254 -0.059054 -0.131771 -0.000304 2.17552 8.02813 1.65034 -0.096541 -0.019300 -0.004618 2.74973 8.04828 0.24308 0.046340 0.162462 -0.054128 6.86084 10.48141 5.00475 -0.042137 -0.075829 -0.107763 6.85493 5.57633 5.00205 -0.020625 0.035902 -0.006850 7.68601 9.97388 6.25535 -0.009870 0.049982 -0.003889 7.69196 6.08863 6.24656 0.021594 -0.052813 -0.073173 2.47357 13.83301 8.41312 0.108140 0.287593 0.150839 2.45595 2.22057 8.40236 -0.014417 -0.001521 0.150956 1.10110 14.32995 8.98290 -0.086766 0.211138 0.130963 1.13830 1.77792 9.00082 -0.318669 -0.044078 0.209846 7.58804 10.22012 8.77356 -0.029827 0.196158 0.208108 7.59776 5.81478 8.80704 0.161646 -0.103267 0.179229 6.15081 9.75315 8.91348 -0.028802 0.096354 0.094225 6.12538 6.33089 8.91675 0.015655 0.033399 0.182111 0.91282 10.03828 5.93933 0.047356 -0.021373 0.044084 0.90973 6.01384 5.94091 0.021022 -0.021834 0.094993 1.19038 11.23243 6.91655 -0.143751 -0.041066 -0.127593 1.18241 4.81612 6.92860 -0.163660 -0.002073 0.086813 2.50213 8.02811 4.06265 0.126415 -0.004021 0.078717 3.87299 8.02477 3.22459 0.196900 -0.037381 0.117212 6.72971 0.00037 1.91578 0.038454 -0.010565 -0.198653 7.58658 0.01529 0.59818 0.059054 0.131771 0.000304 6.22608 -0.00033 8.31039 0.096541 0.019300 0.004618 5.65187 -0.02048 9.71765 -0.046340 -0.162462 0.054128 1.54667 2.45147 4.95868 0.020625 -0.035902 0.006850 1.54076 13.60199 4.95597 0.042137 0.075829 0.107763 0.70964 1.93917 3.71417 -0.021594 0.052813 0.073173 0.71559 14.10952 3.70537 0.009870 -0.049982 0.003889 5.94565 5.80723 1.55836 0.014417 0.001521 -0.150956 5.92803 10.25039 1.54761 -0.108140 -0.287593 -0.150839 7.26330 6.24988 0.95990 0.318669 0.044078 -0.209846 7.30050 9.75345 0.97783 0.086766 -0.211138 -0.130963 0.80384 2.21302 1.15369 -0.161646 0.103267 -0.179229 0.81356 13.86328 1.18717 0.029827 -0.196158 -0.208108 2.27622 1.69691 1.04398 -0.015655 -0.033399 -0.182111 2.25079 14.33025 1.04724 0.028802 -0.096354 -0.094225 7.49187 2.01396 4.01981 -0.021022 0.021834 -0.094993 7.48878 14.04512 4.02140 -0.047356 0.021373 -0.044084 7.21919 3.21168 3.03213 0.163660 0.002073 -0.086813 7.21122 12.85097 3.04417 0.143751 0.041066 0.127593 5.89947 -0.00031 5.89808 -0.126415 0.004021 -0.078717 4.52861 0.00303 6.73613 -0.196900 0.037381 -0.117212 ----------------------------------------------------------------------------------- total drift: 0.000050 -0.000029 -0.000178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.0227149165 eV energy without entropy= -665.0227149165 energy(sigma->0) = -665.02271492 d Force = 0.2181889E-01[ 0.506E-04, 0.436E-01] d Energy = 0.2165791E-01 0.161E-03 d Force =-0.2120064E+02[-0.212E+02,-0.212E+02] d Ewald =-0.2120031E+02-0.328E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6789221E+00 (-0.3144006E+02) number of electron 560.0000038 magnetization augmentation part 34.9712428 magnetization free energy = -0.655943294475E+03 energy without entropy= -0.655943294475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7235669E+00 (-0.9257467E+00) number of electron 560.0000038 magnetization augmentation part 34.8565613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 1.1823 free energy = -0.656666861353E+03 energy without entropy= -0.656666861353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1080785E+00 (-0.3965299E-01) number of electron 560.0000038 magnetization augmentation part 34.8687076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 1.0431 1.7653 free energy = -0.656558782824E+03 energy without entropy= -0.656558782824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7193122E-02 (-0.1394147E-01) number of electron 560.0000038 magnetization augmentation part 34.8970580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 1.8660 1.0815 1.0815 free energy = -0.656551589702E+03 energy without entropy= -0.656551589702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1997002E-02 (-0.2311603E-02) number of electron 560.0000038 magnetization augmentation part 34.8786776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.1871 1.2500 1.2500 0.8541 free energy = -0.656553586704E+03 energy without entropy= -0.656553586704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1328800E-02 (-0.4494329E-03) number of electron 560.0000038 magnetization augmentation part 34.8747798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.3161 1.6218 1.0538 0.9657 0.9657 free energy = -0.656554915504E+03 energy without entropy= -0.656554915504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9341424E-03 (-0.1017191E-03) number of electron 560.0000038 magnetization augmentation part 34.8750616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.3193 1.7806 1.2421 0.9307 1.0123 1.0123 free energy = -0.656555849647E+03 energy without entropy= -0.656555849647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8600481E-03 (-0.4226997E-04) number of electron 560.0000038 magnetization augmentation part 34.8769795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 2.3101 2.3101 1.0309 1.0309 1.2213 1.2213 0.8522 free energy = -0.656556709695E+03 energy without entropy= -0.656556709695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7157433E-03 (-0.1959858E-04) number of electron 560.0000038 magnetization augmentation part 34.8769566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.4145 2.4145 1.1543 1.1543 1.0845 1.0845 0.9466 0.9466 free energy = -0.656557425438E+03 energy without entropy= -0.656557425438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4172418E-03 (-0.7627262E-05) number of electron 560.0000038 magnetization augmentation part 34.8766134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.8068 2.0214 2.0214 1.2490 1.2490 1.0048 1.0048 0.9165 0.9165 free energy = -0.656557842680E+03 energy without entropy= -0.656557842680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5014538E-03 (-0.1467373E-04) number of electron 560.0000038 magnetization augmentation part 34.8762084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 3.1440 2.2547 2.2547 1.0415 1.0415 1.0961 1.0961 1.1579 0.9518 0.8497 free energy = -0.656558344134E+03 energy without entropy= -0.656558344134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2568756E-03 (-0.5268308E-05) number of electron 560.0000038 magnetization augmentation part 34.8763787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 3.8133 2.2259 2.2259 1.2784 1.2784 1.2836 1.0138 1.0138 0.9008 0.8701 0.8701 free energy = -0.656558601009E+03 energy without entropy= -0.656558601009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1171304E-03 (-0.2885558E-05) number of electron 560.0000038 magnetization augmentation part 34.8765792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 4.2047 2.3416 2.3416 1.3109 1.3109 1.3032 0.8879 0.8809 1.0150 1.0150 0.9119 0.9119 free energy = -0.656558718140E+03 energy without entropy= -0.656558718140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6712831E-04 (-0.1023336E-05) number of electron 560.0000038 magnetization augmentation part 34.8765792 magnetization free energy = -0.656558785268E+03 energy without entropy= -0.656558785268E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.9154 2 -38.4253 3 -37.8420 4 -37.9618 5 -37.9154 6 -38.4253 7 -37.9618 8 -37.8420 9 -41.6535 10 -41.5168 11 -43.9736 12 -43.8440 13 -44.8686 14 -44.8686 15 -43.8440 16 -43.9736 17 -97.0660 18 -96.8798 19 -98.3365 20 -98.3949 21 -96.8798 22 -97.0660 23 -98.3949 24 -98.3365 25 -97.0192 26 -96.3099 27 -96.1698 28 -95.7877 29 -97.0192 30 -96.3099 31 -95.7877 32 -96.1698 33 -77.4686 34 -78.2189 35 -77.4873 36 -76.0825 37 -76.1793 38 -77.3461 39 -76.4679 40 -76.1627 41 -78.6055 42 -78.7145 43 -78.4915 44 -77.6939 45 -76.7874 46 -76.6042 47 -77.6623 48 -77.7910 49 -80.3001 50 -75.6531 51 -77.8905 52 -77.6880 53 -78.5392 54 -75.3766 55 -76.8376 56 -79.6493 57 -78.2206 58 -77.8350 59 -77.5319 60 -78.2189 61 -77.4686 62 -76.0825 63 -77.4873 64 -77.3461 65 -76.1793 66 -76.1627 67 -76.4679 68 -78.7145 69 -78.6055 70 -77.6939 71 -78.4915 72 -76.6042 73 -76.7874 74 -77.7910 75 -77.6622 76 -80.3001 77 -75.6531 78 -77.6880 79 -77.8905 80 -75.3766 81 -78.5392 82 -79.6493 83 -76.8376 84 -77.8350 85 -78.2206 86 -77.5319 87 -43.2113 88 -44.2698 89 -39.3643 90 -40.1608 91 -41.0985 92 -40.7876 93 -41.4645 94 -41.2610 95 -41.8889 96 -39.4695 97 -41.3408 98 -39.1498 99 -40.9287 100 -42.9824 101 -40.9193 102 -42.9593 103 -41.6459 104 -41.4450 105 -41.9507 106 -41.1045 107 -41.3462 108 -41.2137 109 -43.2115 110 -44.2699 111 -39.3644 112 -40.1609 113 -40.7876 114 -41.0985 115 -41.2610 116 -41.4645 117 -39.4695 118 -41.8889 119 -39.1497 120 -41.3409 121 -42.9824 122 -40.9287 123 -42.9594 124 -40.9193 125 -41.4450 126 -41.6459 127 -41.1046 128 -41.9508 129 -41.3462 130 -41.2137 E-fermi : -1.7969 XC(G=0): -4.1490 alpha+bet : -3.3226 Fermi energy: -1.7968902255 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.1585 2.00000 2 -31.1585 2.00000 3 -30.6917 2.00000 4 -30.6860 2.00000 5 -30.6280 2.00000 6 -30.6280 2.00000 7 -30.5686 2.00000 8 -30.5633 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----------------------------------------------------------------------------------- 8.37575 8.01886 3.82867 0.066094 -0.061822 -0.312482 4.71665 8.03069 6.11286 0.111500 0.014404 -0.188994 5.61898 12.96996 6.09831 0.119774 0.031464 0.196755 5.61775 3.07424 6.06069 0.074671 -0.079204 -0.059366 0.02585 0.00894 6.13206 -0.066094 0.061822 0.312482 3.68496 -0.00289 3.84786 -0.111500 -0.014404 0.188994 2.78385 4.95356 3.90004 -0.074671 0.079204 0.059366 2.78262 11.11344 3.86242 -0.119774 -0.031464 -0.196755 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.30285 4.06362 0.40752 0.211740 -0.396450 -0.195307 1.26751 12.13015 9.47858 0.127093 -0.216099 -0.128306 4.83939 -0.00024 0.41872 0.266739 0.087230 0.186557 3.56221 8.02804 9.54201 -0.266739 -0.087230 -0.186557 7.13409 11.95325 0.48214 -0.127093 0.216099 0.128306 6.09875 3.96418 9.55320 -0.211740 0.396450 0.195307 8.45318 13.33057 8.05447 -0.692920 1.275458 -0.496978 8.50165 2.74089 8.05430 1.646018 0.508120 -0.512067 3.74379 10.82283 8.03926 -0.025352 0.041619 -0.617844 3.65976 5.27850 8.01772 0.776023 -0.556858 0.088649 9.50178 5.28691 1.90642 -1.646018 -0.508120 0.512067 -0.05157 10.75283 1.90625 0.692920 -1.275458 0.496978 4.74184 2.74930 1.94301 -0.776023 0.556858 -0.088649 4.65782 13.26057 1.92147 0.025352 -0.041619 0.617844 1.48552 8.03141 5.87981 0.096543 0.034435 0.369710 7.69394 7.99733 7.13670 0.009612 -0.080137 0.079734 2.77038 14.25224 6.33733 0.010985 -0.153916 0.085328 2.78524 1.78919 6.26774 0.112168 0.020000 -0.160676 6.91608 -0.00361 4.08091 -0.096543 -0.034435 -0.369710 0.70766 0.03047 2.82402 -0.009612 0.080137 -0.079734 5.61636 6.23861 3.69298 -0.112168 -0.020000 0.160676 5.63122 9.83116 3.62340 -0.010985 0.153916 -0.085328 4.50433 11.90859 8.58299 0.016274 0.292730 0.223766 4.51477 4.19328 8.61079 -0.502774 -0.211172 0.017410 9.27878 12.15851 8.57032 -0.181295 -0.882177 0.003342 9.24326 3.93337 8.53024 -0.536541 -0.376088 -0.189820 7.07242 13.12629 8.43881 0.281706 0.233719 0.051006 7.07237 2.92850 8.49038 -0.535669 -0.876619 -0.459730 9.10222 14.58868 8.55068 0.011652 -0.853704 -0.104449 8.98984 1.45082 8.52671 0.205883 0.173229 0.132044 4.18294 9.48319 8.62376 0.714367 0.057625 0.232097 4.28383 6.56888 8.66696 0.255219 -0.233319 -0.111322 2.28740 10.91671 8.47618 -0.305694 -0.309931 0.102801 2.29081 5.13160 8.41257 -0.545124 0.412169 0.184763 8.55919 13.33658 6.53930 0.343725 -0.078270 0.097004 8.45504 2.69074 6.53968 -0.007429 0.109605 -0.146918 3.80991 10.66525 6.58463 -0.021992 0.107360 0.058029 3.91590 5.34247 6.58319 0.047696 0.282043 -0.048812 1.71504 8.04373 9.04944 0.024931 0.097922 0.320741 1.90373 7.99106 0.68564 0.096188 -0.251911 -0.116048 7.51725 10.77532 5.70125 -0.030644 -0.036686 0.013578 7.50973 5.27697 5.70654 0.058014 -0.048917 0.051192 1.95179 13.87081 9.26512 0.283208 0.362595 0.493501 2.02090 2.13394 9.28007 0.006419 -0.341449 0.064748 6.86672 10.18261 9.43308 0.056006 -0.405693 0.096144 6.81232 5.81439 9.41017 0.113496 -0.158048 0.259946 0.83360 11.02192 6.02789 -0.037646 -0.203315 -0.227817 0.84036 5.03124 6.02863 0.143958 -0.086850 0.136385 2.89687 8.02695 3.16503 0.152003 0.007351 0.264447 3.88683 3.83452 1.34993 0.502774 0.211172 -0.017410 3.89727 12.17481 1.37774 -0.016274 -0.292730 -0.223766 8.76017 4.09443 1.43049 0.536541 0.376088 0.189820 8.72465 11.92489 1.39041 0.181295 0.882177 -0.003342 1.32923 5.09930 1.47035 0.535669 0.876619 0.459730 1.32918 10.95711 1.52192 -0.281706 -0.233719 -0.051006 9.01359 6.57698 1.43401 -0.205883 -0.173229 -0.132044 8.90121 9.49472 1.41005 -0.011652 0.853704 0.104449 4.11778 1.45892 1.29377 -0.255219 0.233319 0.111322 4.21866 14.60021 1.33697 -0.714367 -0.057625 -0.232097 6.11079 2.89620 1.54816 0.545124 -0.412169 -0.184763 6.11420 13.16669 1.48455 0.305694 0.309931 -0.102801 9.54839 5.33706 3.42105 0.007429 -0.109605 0.146918 9.44424 10.74682 3.42143 -0.343725 0.078270 -0.097004 4.48571 2.68533 3.37754 -0.047696 -0.282043 0.048812 4.59169 13.41815 3.37609 0.021992 -0.107360 -0.058029 6.68656 -0.01593 0.91128 -0.024931 -0.097922 -0.320741 6.49787 0.03674 9.27508 -0.096188 0.251911 0.116048 0.89187 2.75083 4.25419 -0.058014 0.048917 -0.051192 0.88435 13.30808 4.25947 0.030644 0.036686 -0.013578 6.38070 5.89386 0.68065 -0.006419 0.341449 -0.064748 6.44981 10.21259 0.69560 -0.283208 -0.362595 -0.493501 1.58928 2.21341 0.55055 -0.113496 0.158048 -0.259946 1.53488 13.90079 0.52765 -0.056006 0.405693 -0.096144 7.56125 2.99656 3.93210 -0.143958 0.086850 -0.136385 7.56801 13.06148 3.93283 0.037646 0.203315 0.227817 5.50473 0.00085 6.79570 -0.152003 -0.007351 -0.264447 1.67479 8.02783 8.05900 -0.326578 0.004409 -0.695806 0.80995 8.00616 9.36035 -0.661178 -0.170677 0.138879 2.17153 8.02737 1.63798 -0.221204 -0.016326 -0.278265 2.75809 8.05658 0.24185 0.333720 0.185154 -0.253913 6.86160 10.47949 5.00146 0.045886 -0.053411 -0.028406 6.85563 5.57737 5.00154 -0.047382 0.056675 -0.032402 7.68658 9.97562 6.25714 -0.007732 0.008013 0.001100 7.69436 6.08785 6.24451 0.029886 -0.007856 -0.041264 2.47247 13.83952 8.42722 0.444262 0.417186 -0.399770 2.45206 2.22071 8.40749 0.102777 0.040471 0.084166 1.10134 14.33539 8.98904 -0.484717 0.527594 -0.072915 1.13671 1.78399 9.01092 0.134167 0.145485 0.389388 7.58369 10.22682 8.77749 0.147583 0.205556 0.082438 7.59550 5.80595 8.82054 0.362163 -0.005279 0.032489 6.15486 9.76066 8.91356 0.024622 0.146300 0.184229 6.12881 6.32925 8.92262 -0.197592 0.245074 -0.048022 0.91377 10.03585 5.93929 0.038698 0.163819 0.065165 0.90940 6.01312 5.94265 -0.001800 -0.124700 0.099140 1.18348 11.23298 6.91417 -0.010774 -0.025931 0.035570 1.17446 4.81263 6.93573 -0.279908 0.033851 -0.125019 2.50593 8.02799 4.07037 0.133405 0.000438 -0.042025 3.87917 8.02313 3.22998 -0.199820 -0.042697 0.055588 6.72682 -0.00003 1.90172 0.326578 -0.004409 0.695806 7.59165 0.02164 0.60038 0.661178 0.170677 -0.138879 6.23007 0.00043 8.32275 0.221204 0.016326 0.278265 5.64351 -0.02878 9.71888 -0.333720 -0.185154 0.253913 1.54597 2.45043 4.95918 0.047382 -0.056675 0.032402 1.54000 13.60391 4.95926 -0.045886 0.053411 0.028406 0.70724 1.93995 3.71622 -0.029886 0.007856 0.041264 0.71502 14.10778 3.70359 0.007732 -0.008013 -0.001100 5.94954 5.80709 1.55323 -0.102777 -0.040471 -0.084166 5.92913 10.24388 1.53350 -0.444262 -0.417186 0.399770 7.26489 6.24381 0.94981 -0.134167 -0.145485 -0.389388 7.30026 9.74801 0.97168 0.484717 -0.527594 0.072915 0.80611 2.22185 1.14019 -0.362163 0.005279 -0.032489 0.81791 13.85658 1.18324 -0.147583 -0.205556 -0.082438 2.27279 1.69855 1.03810 0.197592 -0.245074 0.048022 2.24674 14.32274 1.04716 -0.024622 -0.146300 -0.184229 7.49221 2.01468 4.01807 0.001800 0.124700 -0.099140 7.48783 14.04755 4.02144 -0.038698 -0.163819 -0.065165 7.22715 3.21517 3.02499 0.279908 -0.033851 0.125019 7.21812 12.85042 3.04656 0.010774 0.025931 -0.035570 5.89567 -0.00019 5.89035 -0.133405 -0.000438 0.042025 4.52243 0.00467 6.73075 0.199820 0.042697 -0.055588 ----------------------------------------------------------------------------------- total drift: 0.000075 -0.000011 -0.000074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.2926149983 eV energy without entropy= -666.2926149983 energy(sigma->0) = -666.29261500 d Force = 0.1203196E+01[-0.827E-02, 0.241E+01] d Energy = 0.1269900E+01-0.667E-01 d Force =-0.2073574E+03[-0.217E+03,-0.197E+03] d Ewald =-0.2072570E+03-0.100E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.269900 1 .order -1.203196 -2.414666 0.008273 (g-gl).g = 0.407E+01 g.g = 0.530E+01 gl.gl = 0.826E+01 g(Force) = 0.530E+01 g(Stress)= 0.000E+00 ortho =-0.107E-02 gamma = 0.49285 trial = 0.45576 opt step = 0.45443 (harmonic = 0.45421) maximal distance =0.07477800 next E = -666.292627 (d E = -1.26991) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2039969E-04 (-0.2726296E-03) number of electron 560.0000038 magnetization augmentation part 34.8754627 magnetization free energy = -0.656558738539E+03 energy without entropy= -0.656558738539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1166930E-04 (-0.7926874E-05) number of electron 560.0000038 magnetization augmentation part 34.8754627 magnetization free energy = -0.656558750209E+03 energy without entropy= -0.656558750209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.9168 2 -38.4261 3 -37.8432 4 -37.9628 5 -37.9168 6 -38.4261 7 -37.9628 8 -37.8432 9 -41.6548 10 -41.5181 11 -43.9750 12 -43.8454 13 -44.8698 14 -44.8698 15 -43.8454 16 -43.9750 17 -97.0669 18 -96.8805 19 -98.3368 20 -98.3955 21 -96.8805 22 -97.0669 23 -98.3955 24 -98.3368 25 -97.0201 26 -96.3109 27 -96.1709 28 -95.7888 29 -97.0201 30 -96.3109 31 -95.7888 32 -96.1709 33 -77.4696 34 -78.2210 35 -77.4876 36 -76.0839 37 -76.1810 38 -77.3466 39 -76.4692 40 -76.1636 41 -78.6062 42 -78.7145 43 -78.4925 44 -77.6947 45 -76.7894 46 -76.6057 47 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----------------------------------------------------------------------------------------------- 0.756E-04 -.109E-04 -.743E-04 -.639E-12 0.236E-12 0.557E-11 -.320E-13 0.767E-14 -.389E-15 -.332E-07 0.388E-07 -.123E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37575 8.01887 3.82871 0.066018 -0.061798 -0.312240 4.71663 8.03069 6.11289 0.111320 0.014424 -0.188553 5.61896 12.96995 6.09828 0.119445 0.031309 0.196444 5.61772 3.07426 6.06069 0.074702 -0.079181 -0.059423 0.02586 0.00893 6.13201 -0.066018 0.061798 0.312240 3.68497 -0.00289 3.84784 -0.111320 -0.014424 0.188553 2.78388 4.95354 3.90004 -0.074702 0.079181 0.059423 2.78264 11.11345 3.86245 -0.119445 -0.031309 -0.196444 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.30293 4.06362 0.40734 0.210483 -0.395602 -0.195889 1.26745 12.13012 9.47879 0.128509 -0.216218 -0.127902 4.83934 -0.00027 0.41850 0.267342 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3.87915 8.02314 3.22996 -0.198766 -0.042706 0.055776 6.72682 -0.00003 1.90176 0.325812 -0.004441 0.693049 7.59164 0.02163 0.60037 0.659493 0.170581 -0.138615 6.23006 0.00043 8.32271 0.220901 0.016328 0.277719 5.64353 -0.02875 9.71888 -0.332832 -0.185041 0.253485 1.54597 2.45044 4.95918 0.047317 -0.056640 0.032344 1.54001 13.60391 4.95925 -0.045634 0.053491 0.028673 0.70724 1.93995 3.71621 -0.029854 0.008028 0.041365 0.71502 14.10779 3.70359 0.007742 -0.008139 -0.001084 5.94953 5.80709 1.55325 -0.102421 -0.040351 -0.084489 5.92913 10.24389 1.53355 -0.443216 -0.416818 0.398075 7.26489 6.24383 0.94984 -0.132992 -0.145018 -0.388953 7.30027 9.74803 0.97170 0.483642 -0.526804 0.072347 0.80610 2.22182 1.14023 -0.361562 0.005561 -0.032971 0.81790 13.85660 1.18325 -0.147047 -0.205454 -0.082789 2.27280 1.69854 1.03812 0.196887 -0.244355 0.047283 2.24676 14.32276 1.04716 -0.024508 -0.146167 -0.183985 7.49220 2.01468 4.01808 0.001738 0.124504 -0.099154 7.48783 14.04755 4.02144 -0.038755 -0.163206 -0.065119 7.22712 3.21516 3.02501 0.279585 -0.033770 0.124344 7.21810 12.85042 3.04655 0.011080 0.026016 -0.035092 5.89569 -0.00019 5.89037 -0.133460 -0.000426 0.041736 4.52245 0.00466 6.73076 0.198766 0.042706 -0.055776 ----------------------------------------------------------------------------------- total drift: 0.000076 -0.000011 -0.000074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.2926730934 eV energy without entropy= -666.2926730934 energy(sigma->0) = -666.29267309 d Force = 0.1183419E-04[-0.587E-06, 0.243E-04] d Energy = 0.5809508E-04-0.463E-04 d Force = 0.6367873E+00[ 0.637E+00, 0.637E+00] d Ewald = 0.6367868E+00 0.519E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2531407E+00 (-0.8193509E+01) number of electron 559.9999959 magnetization augmentation part 34.9456196 magnetization free energy = -0.656811879242E+03 energy without entropy= -0.656811879242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1837249E+00 (-0.2360808E+00) number of electron 559.9999959 magnetization augmentation part 34.9039330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 1.2387 free energy = -0.656995604139E+03 energy without entropy= -0.656995604139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2994824E-01 (-0.9639654E-02) number of electron 559.9999959 magnetization augmentation part 34.9178113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 1.0538 1.7759 free energy = -0.656965655903E+03 energy without entropy= -0.656965655903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6095047E-02 (-0.2588417E-02) number of electron 559.9999959 magnetization augmentation part 34.9219824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 2.1287 1.1006 1.1006 free energy = -0.656959560856E+03 energy without entropy= -0.656959560856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3531715E-03 (-0.5531853E-03) number of electron 559.9999959 magnetization augmentation part 34.9173493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.3310 0.8876 1.2209 1.2209 free energy = -0.656959207684E+03 energy without entropy= -0.656959207684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2090642E-03 (-0.9268263E-04) number of electron 559.9999959 magnetization augmentation part 34.9168213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 2.4971 1.7127 1.0546 0.9833 0.9833 free energy = -0.656959416749E+03 energy without entropy= -0.656959416749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3594174E-03 (-0.2444666E-04) number of electron 559.9999959 magnetization augmentation part 34.9165895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 2.4733 2.1114 1.0432 1.0432 1.0153 1.0153 free energy = -0.656959776166E+03 energy without entropy= -0.656959776166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3942081E-03 (-0.1384039E-04) number of electron 559.9999959 magnetization augmentation part 34.9168275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.4310 2.4310 1.2442 1.2442 0.9072 0.9802 0.9802 free energy = -0.656960170374E+03 energy without entropy= -0.656960170374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3720166E-03 (-0.7574365E-05) number of electron 559.9999959 magnetization augmentation part 34.9169168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.7831 2.2633 1.4577 1.4577 1.0308 1.0308 0.9634 0.9634 free energy = -0.656960542391E+03 energy without entropy= -0.656960542391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2860484E-03 (-0.4992988E-05) number of electron 559.9999959 magnetization augmentation part 34.9169037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 2.9843 2.1550 2.1550 1.0154 1.0154 1.2663 1.2663 0.9442 0.9442 free energy = -0.656960828439E+03 energy without entropy= -0.656960828439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2410139E-03 (-0.3973164E-05) number of electron 559.9999959 magnetization augmentation part 34.9167820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6197 4.0403 2.4366 2.1085 1.4085 1.4085 1.0153 1.0153 0.8957 0.9339 0.9339 free energy = -0.656961069453E+03 energy without entropy= -0.656961069453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1219531E-03 (-0.2312157E-05) number of electron 559.9999959 magnetization augmentation part 34.9167443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 4.2905 2.4738 1.7522 1.7522 1.4161 0.9938 0.9938 1.0468 0.9481 0.9481 0.7279 free energy = -0.656961191406E+03 energy without entropy= -0.656961191406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3815174E-04 (-0.7216860E-06) number of electron 559.9999959 magnetization augmentation part 34.9167443 magnetization free energy = -0.656961229558E+03 energy without entropy= -0.656961229558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.0350 2 -38.5288 3 -37.9572 4 -38.0149 5 -38.0350 6 -38.5288 7 -38.0149 8 -37.9572 9 -41.7427 10 -41.5989 11 -43.9750 12 -43.7221 13 -44.8726 14 -44.8726 15 -43.7221 16 -43.9750 17 -97.0899 18 -96.9143 19 -98.3487 20 -98.4117 21 -96.9143 22 -97.0899 23 -98.4117 24 -98.3487 25 -97.1072 26 -96.3578 27 -96.2708 28 -95.8771 29 -97.1072 30 -96.3578 31 -95.8771 32 -96.2708 33 -77.3881 34 -78.3244 35 -77.2190 36 -76.3891 37 -76.2917 38 -77.0882 39 -76.7189 40 -76.2383 41 -78.5785 42 -78.8101 43 -78.4313 44 -77.5174 45 -76.8685 46 -76.6992 47 -77.9135 48 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129 -41.5084 130 -41.3675 E-fermi : -1.9455 XC(G=0): -4.1638 alpha+bet : -3.3226 Fermi energy: -1.9455025010 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2618 2.00000 2 -31.2618 2.00000 3 -30.7472 2.00000 4 -30.7471 2.00000 5 -30.7448 2.00000 6 -30.7392 2.00000 7 -30.6834 2.00000 8 -30.6783 2.00000 9 -26.9954 2.00000 10 -26.9948 2.00000 11 -26.9769 2.00000 12 -26.9762 2.00000 13 -25.6087 2.00000 14 -25.6068 2.00000 15 -25.5093 2.00000 16 -25.5076 2.00000 17 -24.8180 2.00000 18 -24.8180 2.00000 19 -24.3096 2.00000 20 -24.3096 2.00000 21 -23.1018 2.00000 22 -23.1005 2.00000 23 -23.0628 2.00000 24 -23.0255 2.00000 25 -22.9287 2.00000 26 -22.9285 2.00000 27 -22.8924 2.00000 28 -22.8901 2.00000 29 -22.8531 2.00000 30 -22.8510 2.00000 31 -22.7737 2.00000 32 -22.7668 2.00000 33 -22.7129 2.00000 34 -22.6872 2.00000 35 -22.6080 2.00000 36 -22.6033 2.00000 37 -22.5319 2.00000 38 -22.5249 2.00000 39 -22.5159 2.00000 40 -22.4705 2.00000 41 -22.3804 2.00000 42 -22.3392 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-0.032092 7.23548 3.21538 3.02576 0.098531 0.004501 -0.182800 7.22026 12.85083 3.04644 0.108326 0.059170 0.112983 5.89170 -0.00017 5.88914 -0.066718 0.004742 -0.150722 4.52510 0.00605 6.72804 -0.029190 0.045819 -0.073674 ----------------------------------------------------------------------------------- total drift: 0.000090 0.000005 -0.000054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.6931991291 eV energy without entropy= -666.6931991291 energy(sigma->0) = -666.69319913 d Force = 0.3991444E+00[ 0.141E-01, 0.784E+00] d Energy = 0.4005260E+00-0.138E-02 d Force =-0.1859660E+02[-0.191E+02,-0.181E+02] d Ewald =-0.1860441E+02 0.781E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.400526 1 .order -0.399144 -0.784225 -0.014064 (g-gl).g = 0.147E+01 g.g = 0.172E+01 gl.gl = 0.530E+01 g(Force) = 0.172E+01 g(Stress)= 0.000E+00 ortho = 0.439E-03 gamma = 0.27823 trial = 0.45550 opt step = 0.46372 (harmonic = 0.46381) maximal distance =0.03170862 next E = -666.693326 (d E = -0.40065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1987793E-03 (-0.2675174E-02) number of electron 559.9999958 magnetization augmentation part 34.9177296 magnetization free energy = -0.656961390185E+03 energy without entropy= -0.656961390185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6940676E-04 (-0.7942440E-04) number of electron 559.9999958 magnetization augmentation part 34.9177296 magnetization free energy = -0.656961459592E+03 energy without entropy= -0.656961459592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.0357 2 -38.5296 3 -37.9578 4 -38.0157 5 -38.0357 6 -38.5296 7 -38.0157 8 -37.9578 9 -41.7435 10 -41.6000 11 -43.9749 12 -43.7211 13 -44.8720 14 -44.8720 15 -43.7211 16 -43.9749 17 -97.0922 18 -96.9161 19 -98.3500 20 -98.4127 21 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8.92321 0.078105 0.059255 0.133685 0.91491 10.03882 5.94074 0.040906 -0.109758 0.031406 0.90926 6.01013 5.94536 0.005642 -0.113438 0.110933 1.18130 11.23256 6.91428 -0.109820 -0.059671 -0.115843 1.16597 4.81241 6.93495 -0.095645 -0.005349 0.188065 2.50998 8.02797 4.07161 0.065473 -0.004664 0.154008 3.87646 8.02172 3.23273 0.033226 -0.045805 0.074021 6.73329 -0.00024 1.91329 0.338387 -0.012055 0.149434 7.60783 0.02724 0.59789 0.160958 0.143880 0.020832 6.23613 0.00101 8.33242 0.168308 0.040819 0.187877 5.63372 -0.03524 9.72489 -0.095195 -0.166256 0.117589 1.54683 2.44888 4.96004 -0.009860 -0.017805 -0.037111 1.53877 13.60565 4.96083 -0.067514 0.044560 0.008429 0.70589 1.94035 3.71772 -0.037883 -0.036253 0.006224 0.71504 14.10711 3.70306 -0.006070 0.031566 -0.038670 5.94833 5.80615 1.54991 -0.070810 -0.027375 -0.128563 5.91952 10.23273 1.53846 -0.131442 -0.444886 -0.069858 7.26236 6.23887 0.93828 0.019179 -0.039797 -0.320123 7.31102 9.73470 0.97158 -0.040269 -0.206320 -0.092959 0.79865 2.22445 1.13567 -0.105914 -0.041257 -0.191824 0.81584 13.85010 1.18028 -0.102754 -0.218408 -0.141841 2.27624 1.69354 1.03751 -0.078105 -0.059255 -0.133685 2.24506 14.31737 1.04302 0.151640 -0.050849 -0.063364 7.49234 2.01767 4.01537 -0.005642 0.113438 -0.110933 7.48669 14.04458 4.01999 -0.040906 0.109758 -0.031406 7.23563 3.21539 3.02577 0.095645 0.005349 -0.188065 7.22030 12.85084 3.04644 0.109820 0.059671 0.115843 5.89163 -0.00017 5.88912 -0.065473 0.004664 -0.154008 4.52514 0.00608 6.72799 -0.033226 0.045805 -0.074021 ----------------------------------------------------------------------------------- total drift: 0.000090 0.000005 -0.000052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.6933849712 eV energy without entropy= -666.6933849712 energy(sigma->0) = -666.69338497 d Force = 0.1287494E-03[ 0.347E-05, 0.254E-03] d Energy = 0.1858422E-03-0.571E-04 d Force =-0.3454665E+00[-0.346E+00,-0.345E+00] d Ewald =-0.3454665E+00 0.376E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2549442E+00 (-0.5981883E+01) number of electron 559.9999971 magnetization augmentation part 34.8746153 magnetization free energy = -0.657216334373E+03 energy without entropy= -0.657216334373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1302855E+00 (-0.1525378E+00) number of electron 559.9999971 magnetization augmentation part 34.8937902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 1.1265 free energy = -0.657346619836E+03 energy without entropy= -0.657346619836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1290088E-01 (-0.4377413E-02) number of electron 559.9999971 magnetization augmentation part 34.8754314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 1.0983 1.7641 free energy = -0.657333718954E+03 energy without entropy= -0.657333718954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3457745E-02 (-0.1651189E-02) number of electron 559.9999971 magnetization augmentation part 34.8738469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 2.3536 1.0735 1.0735 free energy = -0.657330261209E+03 energy without entropy= -0.657330261209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4349467E-04 (-0.4082062E-03) number of electron 559.9999971 magnetization augmentation part 34.8759293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.5611 1.1593 1.1593 0.8677 free energy = -0.657330304704E+03 energy without entropy= -0.657330304704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1779931E-03 (-0.6261093E-04) number of electron 559.9999971 magnetization augmentation part 34.8760926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 2.5664 1.5911 1.0917 1.0072 1.0072 free energy = -0.657330482697E+03 energy without entropy= -0.657330482697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2218178E-03 (-0.1350497E-04) number of electron 559.9999971 magnetization augmentation part 34.8764884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 2.6937 2.0688 1.1596 0.9370 1.0269 1.0269 free energy = -0.657330704515E+03 energy without entropy= -0.657330704515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2217445E-03 (-0.7676761E-05) number of electron 559.9999971 magnetization augmentation part 34.8766667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.4515 2.1883 1.0185 1.0185 1.2699 0.8766 1.1055 free energy = -0.657330926259E+03 energy without entropy= -0.657330926259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1206287E-03 (-0.2616132E-05) number of electron 559.9999971 magnetization augmentation part 34.8766236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 2.4536 2.4536 1.2879 1.2879 1.0561 1.0561 0.9034 0.9034 free energy = -0.657331046888E+03 energy without entropy= -0.657331046888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1478862E-03 (-0.1915031E-05) number of electron 559.9999971 magnetization augmentation part 34.8766515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 2.7151 2.7151 1.5931 1.5931 1.0530 1.0530 0.9472 0.9472 0.8044 free energy = -0.657331194774E+03 energy without entropy= -0.657331194774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1161492E-03 (-0.2130849E-05) number of electron 559.9999971 magnetization augmentation part 34.8767186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 3.0873 2.2714 2.2714 1.3203 1.0645 1.0645 0.9856 0.9856 0.8601 0.8601 free energy = -0.657331310923E+03 energy without entropy= -0.657331310923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5050248E-04 (-0.9039578E-06) number of electron 559.9999971 magnetization augmentation part 34.8767186 magnetization free energy = -0.657331361426E+03 energy without entropy= -0.657331361426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.1030 2 -38.5092 3 -37.9760 4 -38.0163 5 -38.1030 6 -38.5092 7 -38.0163 8 -37.9760 9 -41.8172 10 -41.6482 11 -43.9936 12 -43.7376 13 -44.8294 14 -44.8294 15 -43.7376 16 -43.9936 17 -97.1629 18 -96.9828 19 -98.3890 20 -98.4387 21 -96.9828 22 -97.1629 23 -98.4387 24 -98.3890 25 -97.1478 26 -96.3566 27 -96.2990 28 -95.9055 29 -97.1478 30 -96.3566 31 -95.9055 32 -96.2990 33 -77.5524 34 -78.3960 35 -77.1672 36 -76.4711 37 -76.3644 38 -77.0099 39 -76.8160 40 -76.3249 41 -78.5699 42 -78.7790 43 -78.5294 44 -77.6732 45 -77.0286 46 -76.8483 47 -77.7805 48 -77.7711 49 -80.2317 50 -75.7491 51 -78.0173 52 -77.7745 53 -78.4367 54 -75.4978 55 -76.7736 56 -79.7072 57 -78.3352 58 -77.9980 59 -77.6629 60 -78.3960 61 -77.5524 62 -76.4711 63 -77.1672 64 -77.0099 65 -76.3645 66 -76.3250 67 -76.8160 68 -78.7790 69 -78.5699 70 -77.6732 71 -78.5294 72 -76.8483 73 -77.0286 74 -77.7711 75 -77.7804 76 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-3.7004 2.00000 259 -3.6302 2.00000 260 -3.6183 2.00000 261 -3.4543 2.00000 262 -3.4520 2.00000 263 -3.4134 2.00000 264 -3.3987 2.00000 265 -3.3636 2.00000 266 -3.3574 2.00000 267 -3.3469 2.00000 268 -3.3176 2.00000 269 -3.1987 2.00000 270 -3.1839 2.00000 271 -3.0716 2.00000 272 -3.0692 2.00000 273 -3.0502 2.00000 274 -3.0462 2.00000 275 -2.9320 2.00000 276 -2.9281 2.00000 277 -2.4152 2.00000 278 -2.4143 2.00000 279 -2.2679 2.00000 280 -2.2649 2.00000 281 -0.8640 0.00000 282 -0.8483 0.00000 283 0.0434 0.00000 284 0.0541 0.00000 285 0.1925 0.00000 286 0.2119 0.00000 287 1.4597 0.00000 288 1.4758 0.00000 289 1.9113 0.00000 290 2.0982 0.00000 291 2.1993 0.00000 292 2.3686 0.00000 293 2.3923 0.00000 294 2.5064 0.00000 295 2.5364 0.00000 296 2.6866 0.00000 297 2.8150 0.00000 298 2.9237 0.00000 299 2.9458 0.00000 300 3.0011 0.00000 301 3.0308 0.00000 302 3.1157 0.00000 303 3.1661 0.00000 304 3.2584 0.00000 305 3.2840 0.00000 306 3.3278 0.00000 307 3.3758 0.00000 308 3.3841 0.00000 309 3.4895 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0.119029 0.020537 -0.136182 5.62851 12.97232 6.11298 0.072924 0.021969 0.161083 5.62538 3.06779 6.05784 0.049438 -0.057603 -0.050187 0.02144 0.01376 6.15436 -0.016408 0.068655 0.246355 3.67709 -0.00373 3.86118 -0.119029 -0.020537 0.136182 2.77622 4.96001 3.90289 -0.049438 0.057603 0.050187 2.77309 11.11108 3.84775 -0.072924 -0.021969 -0.161083 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.29695 4.04929 0.43070 -0.170083 0.238409 0.245193 1.27790 12.12720 9.43916 -0.288972 0.198842 -0.154200 4.85816 0.00637 0.46243 0.086702 0.005869 0.197380 3.54345 8.02143 9.49830 -0.086702 -0.005869 -0.197380 7.12370 11.95620 0.52156 0.288972 -0.198842 0.154200 6.10466 3.97851 9.53003 0.170083 -0.238409 -0.245193 8.44075 13.35516 8.03923 0.269110 -1.075929 0.126427 8.54437 2.74927 8.03274 -1.036391 -0.271269 0.057185 3.74466 10.82931 8.03668 -0.097569 -0.339309 -0.215019 3.66767 5.26768 8.02767 -0.152210 -0.060533 -0.440708 9.45907 5.27853 1.92798 1.036391 0.271269 -0.057185 -0.03914 10.72824 1.92149 -0.269110 1.075929 -0.126427 4.73393 2.76012 1.93306 0.152210 0.060533 0.440708 4.65694 13.25409 1.92405 0.097569 0.339309 0.215019 1.49182 8.03337 5.90876 0.097836 0.002560 0.357643 7.69527 7.98961 7.14294 0.017231 -0.087816 0.025565 2.77175 14.24162 6.34519 -0.001134 -0.145590 0.081928 2.79343 1.79080 6.25474 0.063632 0.023331 -0.102874 6.90978 -0.00557 4.05196 -0.097836 -0.002560 -0.357643 0.70634 0.03819 2.81779 -0.017231 0.087816 -0.025565 5.60817 6.23700 3.70598 -0.063632 -0.023331 0.102874 5.62985 9.84178 3.61554 0.001134 0.145590 -0.081928 4.49390 11.91488 8.59003 0.047356 0.521394 0.124975 4.48555 4.17661 8.61838 -0.068237 -0.664333 0.238519 9.24357 12.12871 8.56110 -0.099011 -0.260635 -0.076526 9.22261 3.93689 8.52589 0.288654 0.582968 0.052470 7.08015 13.14349 8.43897 -0.575147 0.429708 0.016050 7.07231 2.87679 8.45752 -0.205753 -0.206874 -0.150627 9.11558 14.55491 8.55033 0.360037 0.462452 0.218614 9.00510 1.46590 8.53135 0.721999 -0.122387 0.006885 4.21757 9.50294 8.63324 0.528185 -0.148982 0.185481 4.30374 6.54474 8.66694 0.350751 0.181441 0.191409 2.28457 10.89045 8.48159 -0.057237 -0.342066 -0.111203 2.28425 5.15928 8.41777 -0.137648 0.357295 0.056091 8.57929 13.33353 6.54461 0.141076 0.174895 -0.502155 8.45404 2.69881 6.53370 0.481423 0.073448 -0.627911 3.80489 10.66632 6.58675 0.014140 0.157407 -0.141613 3.92483 5.35550 6.58964 0.004443 0.036007 0.089325 1.69836 8.05007 9.05518 -0.549393 0.054664 -0.406635 1.91376 7.97456 0.66694 0.230471 -0.162473 -0.368020 7.51529 10.77385 5.70158 -0.016908 0.003305 -0.007747 7.51057 5.27488 5.70777 -0.010646 -0.006789 -0.059843 1.96197 13.90059 9.27838 -0.047798 0.352862 -0.339761 2.03266 2.11251 9.28935 0.285500 -0.155945 0.115399 6.87808 10.15592 9.44510 0.256777 -0.253737 0.173209 6.81580 5.81269 9.41934 0.075707 0.140007 -0.189712 0.83459 11.01783 6.01909 0.040671 0.158595 0.012544 0.84672 5.02597 6.02927 -0.019008 -0.083364 -0.112961 2.90046 8.02777 3.17600 -0.142343 0.041187 -0.060079 3.91605 3.85119 1.34235 0.068237 0.664333 -0.238519 3.90770 12.16852 1.37069 -0.047356 -0.521394 -0.124975 8.78082 4.09091 1.43483 -0.288654 -0.582968 -0.052470 8.75986 11.95469 1.39962 0.099011 0.260635 0.076526 1.32930 5.15101 1.50321 0.205753 0.206874 0.150627 1.32145 10.93991 1.52175 0.575147 -0.429708 -0.016050 8.99833 6.56190 1.42938 -0.721999 0.122387 -0.006885 8.88785 9.52849 1.41039 -0.360037 -0.462452 -0.218614 4.09786 1.48306 1.29379 -0.350751 -0.181441 -0.191409 4.18404 14.58046 1.32749 -0.528185 0.148982 -0.185481 6.11736 2.86852 1.54296 0.137648 -0.357295 -0.056091 6.11703 13.19295 1.47913 0.057237 0.342066 0.111203 9.54939 5.32899 3.42703 -0.481423 -0.073448 0.627911 9.42414 10.74987 3.41612 -0.141076 -0.174895 0.502155 4.47677 2.67230 3.37109 -0.004443 -0.036007 -0.089325 4.59671 13.41708 3.37398 -0.014140 -0.157407 0.141613 6.70325 -0.02227 0.90555 0.549393 -0.054664 0.406635 6.48785 0.05324 9.29378 -0.230471 0.162473 0.368020 0.89103 2.75292 4.25295 0.010646 0.006789 0.059843 0.88631 13.30955 4.25915 0.016908 -0.003305 0.007747 6.36894 5.91529 0.67137 -0.285500 0.155945 -0.115399 6.43963 10.18281 0.68234 0.047798 -0.352862 0.339761 1.58580 2.21511 0.54139 -0.075707 -0.140007 0.189712 1.52352 13.92748 0.51562 -0.256777 0.253737 -0.173209 7.55488 3.00183 3.93145 0.019008 0.083364 0.112961 7.56701 13.06557 3.94163 -0.040671 -0.158595 -0.012544 5.50114 0.00003 6.78473 0.142343 -0.041187 0.060079 1.65928 8.02835 8.03815 -0.365902 0.025916 0.131855 0.78147 7.99497 9.36404 -0.090688 -0.135872 -0.054931 2.15924 8.02582 1.61955 -0.121220 -0.051051 -0.154247 2.77531 8.06950 0.23039 0.077210 0.163109 -0.084020 6.86460 10.47602 4.99881 0.031664 -0.048843 -0.030232 6.85439 5.58014 5.00071 0.021473 -0.004177 0.062437 7.68665 9.97623 6.25857 0.000103 -0.021501 0.031653 7.69710 6.08775 6.24199 0.030078 0.016118 -0.007639 2.48992 13.86417 8.42031 -0.031216 0.476730 0.262061 2.45506 2.22264 8.41479 0.059864 0.002571 0.105145 1.08461 14.35993 8.99062 0.229020 0.086848 0.129614 1.14049 1.79256 9.03431 -0.075296 0.002484 0.267710 7.58856 10.24054 8.78438 0.087128 0.212513 0.140425 7.60909 5.80237 8.83072 0.050463 0.066320 0.203000 6.15530 9.77009 8.92118 -0.117755 0.051033 0.068891 6.12444 6.33820 8.92559 0.181949 -0.016643 0.189514 0.91621 10.03898 5.94209 0.041773 -0.154131 0.016609 0.90927 6.00660 5.94868 0.007813 -0.032691 0.091904 1.17831 11.23140 6.91261 -0.117109 -0.050058 -0.150952 1.15934 4.81219 6.93731 -0.108960 -0.018712 0.148335 2.51344 8.02789 4.07468 0.039388 -0.005330 0.236540 3.87531 8.02017 3.23554 0.135049 -0.048506 0.076764 6.74232 -0.00055 1.92257 0.365902 -0.025916 -0.131855 7.62013 0.03283 0.59669 0.090688 0.135872 0.054931 6.24236 0.00198 8.34117 0.121220 0.051051 0.154247 5.62629 -0.04170 9.73034 -0.077210 -0.163109 0.084020 1.54721 2.44766 4.96002 -0.021473 0.004177 -0.062437 1.53700 13.60738 4.96192 -0.031664 0.048843 0.030232 0.70450 1.94005 3.71873 -0.030078 -0.016118 0.007639 0.71495 14.10717 3.70216 -0.000103 0.021501 -0.031653 5.94654 5.80516 1.54594 -0.059864 -0.002571 -0.105145 5.91169 10.21923 1.54041 0.031216 -0.476730 -0.262061 7.26111 6.23524 0.92642 0.075296 -0.002484 -0.267710 7.31699 9.72347 0.97011 -0.229020 -0.086848 -0.129614 0.79251 2.22543 1.13001 -0.050463 -0.066320 -0.203000 0.81304 13.84286 1.17634 -0.087128 -0.212513 -0.140425 2.27716 1.68960 1.03514 -0.181949 0.016643 -0.189514 2.24630 14.31331 1.03954 0.117755 -0.051033 -0.068891 7.49234 2.02120 4.01205 -0.007813 0.032691 -0.091904 7.48539 14.04442 4.01863 -0.041773 0.154131 -0.016609 7.24226 3.21561 3.02342 0.108960 0.018712 -0.148335 7.22329 12.85200 3.04811 0.117109 0.050058 0.150952 5.88816 -0.00009 5.88605 -0.039388 0.005330 -0.236540 4.52629 0.00763 6.72519 -0.135049 0.048506 -0.076764 ----------------------------------------------------------------------------------- total drift: 0.000093 0.000029 -0.000060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.0630059415 eV energy without entropy= -667.0630059415 energy(sigma->0) = -667.06300594 d Force = 0.3709260E+00[ 0.249E+00, 0.493E+00] d Energy = 0.3696210E+00 0.131E-02 d Force = 0.7831215E+02[ 0.786E+02, 0.780E+02] d Ewald = 0.7831189E+02 0.257E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.369621 1 .order -0.370926 -0.493224 -0.248628 (g-gl).g = 0.157E+01 g.g = 0.159E+01 gl.gl = 0.172E+01 g(Force) = 0.159E+01 g(Stress)= 0.000E+00 ortho = 0.422E-03 gamma = 0.91231 trial = 0.31068 opt step = 0.64912 (harmonic = 0.62648) maximal distance =0.04916082 next E = -667.196741 (d E = -0.50336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7003455E-02 (-0.7085619E+01) number of electron 559.9999995 magnetization augmentation part 34.8264900 magnetization free energy = -0.657324307468E+03 energy without entropy= -0.657324307468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1563581E+00 (-0.1823215E+00) number of electron 559.9999995 magnetization augmentation part 34.8495564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 1.1154 free energy = -0.657480665593E+03 energy without entropy= -0.657480665593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1511982E-01 (-0.5197312E-02) number of electron 559.9999995 magnetization augmentation part 34.8280419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 1.0802 1.7550 free energy = -0.657465545770E+03 energy without entropy= -0.657465545770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4200853E-02 (-0.1881900E-02) number of electron 559.9999995 magnetization augmentation part 34.8259021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.3222 1.0505 1.0505 free energy = -0.657461344917E+03 energy without entropy= -0.657461344917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2081585E-04 (-0.4564358E-03) number of electron 559.9999995 magnetization augmentation part 34.8276373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 2.5436 1.1288 1.1288 0.8686 free energy = -0.657461365732E+03 energy without entropy= -0.657461365732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1848273E-03 (-0.6954821E-04) number of electron 559.9999995 magnetization augmentation part 34.8282091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 2.5889 1.5548 1.0897 0.9940 0.9940 free energy = -0.657461550560E+03 energy without entropy= -0.657461550560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2433224E-03 (-0.1409311E-04) number of electron 559.9999995 magnetization augmentation part 34.8286900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 2.7265 2.0336 1.1171 0.9169 1.0242 1.0242 free energy = -0.657461793882E+03 energy without entropy= -0.657461793882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2449337E-03 (-0.1075030E-04) number of electron 559.9999995 magnetization augmentation part 34.8289576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.5657 2.0358 1.0152 1.0152 1.1343 1.1343 0.8802 free energy = -0.657462038816E+03 energy without entropy= -0.657462038816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1260034E-03 (-0.2764697E-05) number of electron 559.9999995 magnetization augmentation part 34.8288489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 2.4866 2.4866 1.2919 1.2919 0.9241 0.9241 1.0456 1.0456 free energy = -0.657462164819E+03 energy without entropy= -0.657462164819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1810903E-03 (-0.2790296E-05) number of electron 559.9999995 magnetization augmentation part 34.8288757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.6872 2.6872 1.5209 1.5209 1.0467 1.0467 0.9539 0.9539 0.8047 free energy = -0.657462345909E+03 energy without entropy= -0.657462345909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1109538E-03 (-0.2194531E-05) number of electron 559.9999995 magnetization augmentation part 34.8289346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 3.0837 2.4899 2.0441 1.1201 1.1201 1.1637 1.0329 1.0329 0.8281 0.8281 free energy = -0.657462456863E+03 energy without entropy= -0.657462456863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6482389E-04 (-0.1042051E-05) number of electron 559.9999995 magnetization augmentation part 34.8289346 magnetization free energy = -0.657462521687E+03 energy without entropy= -0.657462521687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.1767 2 -38.4880 3 -37.9967 4 -38.0172 5 -38.1767 6 -38.4880 7 -38.0172 8 -37.9967 9 -41.8973 10 -41.7010 11 -44.0158 12 -43.7596 13 -44.7865 14 -44.7865 15 -43.7596 16 -44.0158 17 -97.2441 18 -97.0586 19 -98.4349 20 -98.4701 21 -97.0586 22 -97.2441 23 -98.4701 24 -98.4349 25 -97.1926 26 -96.3549 27 -96.3293 28 -95.9358 29 -97.1926 30 -96.3549 31 -95.9358 32 -96.3293 33 -77.7347 34 -78.4737 35 -77.1179 36 -76.5534 37 -76.4447 38 -76.9330 39 -76.9169 40 -76.4200 41 -78.5607 42 -78.7434 43 -78.6355 44 -77.8459 45 -77.2029 46 -77.0102 47 -77.6385 48 -77.6621 49 -80.1976 50 -75.7919 51 -78.0640 52 -77.7947 53 -78.3943 54 -75.5456 55 -76.7430 56 -79.7011 57 -78.3836 58 -78.0714 59 -77.7063 60 -78.4737 61 -77.7347 62 -76.5534 63 -77.1179 64 -76.9330 65 -76.4447 66 -76.4200 67 -76.9169 68 -78.7434 69 -78.5607 70 -77.8459 71 -78.6355 72 -77.0101 73 -77.2029 74 -77.6621 75 -77.6385 76 -80.1976 77 -75.7919 78 -77.7946 79 -78.0640 80 -75.5456 81 -78.3943 82 -79.7011 83 -76.7430 84 -78.0714 85 -78.3836 86 -77.7063 87 -42.7601 88 -44.0400 89 -39.5977 90 -40.1926 91 -41.2837 92 -40.8462 93 -41.6076 94 -41.3408 95 -41.5189 96 -39.6472 97 -41.0211 98 -39.4159 99 -40.8049 100 -42.9748 101 -40.8584 102 -42.7795 103 -41.9070 104 -41.7094 105 -42.0413 106 -41.4245 107 -41.6664 108 -41.5019 109 -42.7599 110 -44.0401 111 -39.5977 112 -40.1925 113 -40.8462 114 -41.2837 115 -41.3408 116 -41.6076 117 -39.6472 118 -41.5188 119 -39.4159 120 -41.0211 121 -42.9748 122 -40.8048 123 -42.7795 124 -40.8584 125 -41.7094 126 -41.9070 127 -41.4245 128 -42.0414 129 -41.6664 130 -41.5020 E-fermi : -2.0775 XC(G=0): -4.1537 alpha+bet : -3.3226 Fermi energy: -2.0775397054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2215 2.00000 2 -31.2215 2.00000 3 -30.8889 2.00000 4 -30.8889 2.00000 5 -30.7484 2.00000 6 -30.7430 2.00000 7 -30.7239 2.00000 8 -30.7194 2.00000 9 -26.9905 2.00000 10 -26.9900 2.00000 11 -26.9243 2.00000 12 -26.9238 2.00000 13 -25.7330 2.00000 14 -25.7307 2.00000 15 -25.5488 2.00000 16 -25.5466 2.00000 17 -24.6691 2.00000 18 -24.6691 2.00000 19 -24.2547 2.00000 20 -24.2547 2.00000 21 -23.1823 2.00000 22 -23.1504 2.00000 23 -23.1025 2.00000 24 -23.0984 2.00000 25 -22.9481 2.00000 26 -22.9428 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105842.29266104418.32159************ -146.11738 36.19611 603.99832 Hartree115195.18200114515.36105************ -116.92786 -15.15443 464.32523 E(xc) -2507.42303 -2511.66752 -2505.47734 0.51086 -0.47416 1.41963 Local ************************215187.85590 281.94008 -30.25550 -1053.01707 n-local -663.71440 -671.33563 -678.96266 4.36614 5.28111 -4.21351 augment 154.67413 169.03509 152.47591 -1.16273 0.42238 0.01949 Kinetic 10191.18861 10401.61679 10133.40356 -23.58985 6.54264 -10.92365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.92940 -11.35688 -8.21006 0.06527 -0.08682 0.39125 ------------------------------------------------------------------------------------- Total 22.76657 20.35182 -3.63469 -0.91547 2.47134 1.99970 in kB 10.28726 9.19614 -1.64236 -0.41366 1.11670 0.90358 external pressure = 5.95 kB Pullay stress = 0.00 kB VOLUME and 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2.22651 1.12384 0.010361 -0.093361 -0.215303 0.80999 13.83497 1.17205 -0.057166 -0.205601 -0.155737 2.27818 1.68530 1.03255 -0.288286 0.096543 -0.246466 2.24765 14.30888 1.03575 0.069236 -0.057824 -0.086681 7.49233 2.02504 4.00843 -0.010155 -0.054775 -0.071242 7.48396 14.04424 4.01716 -0.042716 0.201574 -0.000812 7.24949 3.21585 3.02086 0.124462 0.032897 -0.102978 7.22655 12.85325 3.04993 0.124513 0.039947 0.188825 5.88439 0.00000 5.88270 -0.009863 0.006271 -0.327938 4.52755 0.00932 6.72213 -0.247609 0.051929 -0.079225 ----------------------------------------------------------------------------------- total drift: 0.000046 -0.000056 -0.000085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.1933431508 eV energy without entropy= -667.1933431508 energy(sigma->0) = -667.19334315 d Force = 0.1316187E+00[-0.761E-02, 0.271E+00] d Energy = 0.1303372E+00 0.128E-02 d Force = 0.8602395E+02[ 0.864E+02, 0.857E+02] d Ewald = 0.8602389E+02 0.574E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2027834E+00 (-0.2680926E+01) number of electron 559.9999980 magnetization augmentation part 34.7892935 magnetization free energy = -0.657665240225E+03 energy without entropy= -0.657665240225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5390347E-01 (-0.6262469E-01) number of electron 559.9999980 magnetization augmentation part 34.8119936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 free energy = -0.657719143691E+03 energy without entropy= -0.657719143691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4403192E-02 (-0.1571743E-02) number of electron 559.9999980 magnetization augmentation part 34.7997451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 1.0454 2.0452 free energy = -0.657714740498E+03 energy without entropy= -0.657714740498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1885394E-02 (-0.1298357E-02) number of electron 559.9999980 magnetization augmentation part 34.7899607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.2932 0.9657 0.9657 free energy = -0.657712855104E+03 energy without entropy= -0.657712855104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1512059E-04 (-0.2717075E-03) number of electron 559.9999980 magnetization augmentation part 34.7932438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.5633 1.0345 1.0345 0.7949 free energy = -0.657712839983E+03 energy without entropy= -0.657712839983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7149606E-04 (-0.7940167E-04) number of electron 559.9999980 magnetization augmentation part 34.7932438 magnetization free energy = -0.657712911480E+03 energy without entropy= -0.657712911480E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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-0.000 0.000 0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251127 Edisp (eV): -9.73163 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 105825.06149104377.21718************ -145.74633 16.79451 598.91985 Hartree115160.71674114473.29323************ -109.57762 -23.12575 464.09673 E(xc) -2506.76289 -2511.06393 -2504.83065 0.50734 -0.51074 1.41441 Local ************************215165.87666 273.49662 -5.34269 -1048.85134 n-local -663.41169 -671.49990 -678.42388 3.58993 4.84173 -4.53564 augment 154.37347 168.75199 152.27314 -1.22702 0.53003 0.04161 Kinetic 10186.77427 10399.03583 10130.28827 -23.08732 8.92042 -9.99254 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.90429 -11.31994 -8.19121 0.05875 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0.71485 14.10733 3.70052 0.009519 0.004695 -0.016440 5.94332 5.80364 1.53886 -0.040430 0.029325 -0.072122 5.89963 10.19407 1.54131 0.204440 -0.511959 -0.442011 7.25967 6.22934 0.90550 0.062337 0.011064 -0.209151 7.32474 9.70489 0.96679 -0.423047 0.033348 -0.141015 0.78232 2.22660 1.11944 -0.017225 -0.111999 -0.175793 0.80807 13.82971 1.16896 -0.040805 -0.193696 -0.154466 2.27723 1.68351 1.02990 -0.274233 0.078004 -0.217999 2.24873 14.30623 1.03329 0.003496 -0.087006 -0.122818 7.49228 2.02680 4.00614 -0.003424 -0.052182 -0.060863 7.48298 14.04518 4.01637 -0.032458 0.143624 0.005322 7.25398 3.21615 3.01896 0.131603 0.040512 -0.085212 7.22893 12.85413 3.05187 0.100043 0.018706 0.140080 5.88233 0.00008 5.87922 -0.011815 0.005257 -0.302078 4.52693 0.01049 6.72010 -0.191493 0.052372 -0.063737 ----------------------------------------------------------------------------------- total drift: 0.000035 -0.000073 -0.000107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.4445412890 eV energy without entropy= -667.4445412890 energy(sigma->0) = -667.44454129 d Force = 0.2515838E+00[ 0.225E+00, 0.278E+00] d Energy = 0.2511981E+00 0.386E-03 d Force = 0.5095664E+02[ 0.511E+02, 0.508E+02] d Ewald = 0.5095754E+02-0.897E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.251198 1 .order -0.251584 -0.277830 -0.225337 (g-gl).g = 0.267E+01 g.g = 0.263E+01 gl.gl = 0.159E+01 g(Force) = 0.263E+01 g(Stress)= 0.000E+00 ortho =-0.225E-01 gamma = 1.68389 trial = 0.10703 opt step = 0.42812 (harmonic = 0.56647) maximal distance =0.05377364 next E = -667.928581 (d E = -0.73524) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2916230E-01 (-0.2405377E+02) number of electron 560.0000007 magnetization augmentation part 34.6738083 magnetization free energy = -0.657683677685E+03 energy without entropy= -0.657683677685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5209770E+00 (-0.6053994E+00) number of electron 560.0000008 magnetization augmentation part 34.7678511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 0.8217 free energy = -0.658204654729E+03 energy without entropy= -0.658204654729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3691848E-01 (-0.1527292E-01) number of electron 560.0000008 magnetization augmentation part 34.7125550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 1.0532 1.9541 free energy = -0.658167736250E+03 energy without entropy= -0.658167736250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1788450E-01 (-0.1300553E-01) number of electron 560.0000007 magnetization augmentation part 34.6671279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.2870 0.9548 0.9548 free energy = -0.658149851747E+03 energy without entropy= -0.658149851747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3488875E-03 (-0.2768790E-02) number of electron 560.0000007 magnetization augmentation part 34.6787035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.6018 0.9960 0.9960 0.8197 free energy = -0.658149502859E+03 energy without entropy= -0.658149502859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5413719E-03 (-0.8307710E-03) number of electron 560.0000008 magnetization augmentation part 34.6842144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.6407 1.0268 1.0268 0.9824 0.9824 free energy = -0.658150044231E+03 energy without entropy= -0.658150044231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2945403E-03 (-0.1179659E-03) number of electron 560.0000007 magnetization augmentation part 34.6862720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.8957 1.4246 0.9883 0.9883 1.1412 0.7723 free energy = -0.658150338772E+03 energy without entropy= -0.658150338772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6257613E-03 (-0.4551843E-04) number of electron 560.0000007 magnetization augmentation part 34.6866875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 2.4642 1.7641 1.3313 0.9322 0.9322 0.9132 0.9132 free energy = -0.658150964533E+03 energy without entropy= -0.658150964533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3033466E-03 (-0.1348757E-04) number of electron 560.0000008 magnetization augmentation part 34.6864662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.6148 2.0692 0.9564 0.9564 1.1645 1.1645 0.9386 0.8088 free energy = -0.658151267880E+03 energy without entropy= -0.658151267880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4625951E-03 (-0.9638968E-05) number of electron 560.0000008 magnetization augmentation part 34.6867059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.5799 2.3177 1.3712 1.3712 0.9350 0.9350 0.9818 0.9150 0.7591 free energy = -0.658151730475E+03 energy without entropy= -0.658151730475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3834087E-03 (-0.6764805E-05) number of electron 560.0000008 magnetization augmentation part 34.6868852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.9245 2.7736 1.8469 0.9491 0.9491 1.2021 1.0420 1.0420 0.8363 0.8363 free energy = -0.658152113883E+03 energy without entropy= -0.658152113883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3213955E-03 (-0.6744654E-05) number of electron 560.0000008 magnetization augmentation part 34.6867868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 3.8047 2.6596 1.7774 1.4263 0.9537 0.9537 1.1046 1.1046 0.9087 0.9087 0.7833 free energy = -0.658152435279E+03 energy without entropy= -0.658152435279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1000043E-03 (-0.2166846E-05) number of electron 560.0000008 magnetization augmentation part 34.6867048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 4.4826 2.8218 1.7085 1.7085 0.9494 0.9494 1.0428 1.0428 1.0680 1.0048 0.8461 0.7253 free energy = -0.658152535283E+03 energy without entropy= -0.658152535283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5735066E-04 (-0.9314006E-06) number of electron 560.0000008 magnetization augmentation part 34.6867048 magnetization free energy = -0.658152592634E+03 energy without entropy= -0.658152592634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.2540 2 -38.5869 3 -38.0704 4 -38.1514 5 -38.2540 6 -38.5869 7 -38.1514 8 -38.0704 9 -41.9745 10 -41.6896 11 -44.1638 12 -43.9504 13 -44.7696 14 -44.7696 15 -43.9504 16 -44.1638 17 -97.4435 18 -97.2506 19 -98.5266 20 -98.5720 21 -97.2506 22 -97.4435 23 -98.5720 24 -98.5266 25 -97.3138 26 -96.3608 27 -96.3944 28 -96.0307 29 -97.3138 30 -96.3608 31 -96.0307 32 -96.3944 33 -77.6088 34 -78.5285 35 -77.4276 36 -76.6072 37 -76.6382 38 -77.1989 39 -76.9333 40 -76.5878 41 -78.6216 42 -78.6913 43 -78.7752 44 -77.8819 45 -77.3778 46 -77.1682 47 -77.8431 48 -77.9447 49 -80.1297 50 -75.8999 51 -78.1526 52 -77.8348 53 -78.3281 54 -75.5593 55 -76.6907 56 -79.7159 57 -78.5176 58 -78.1582 59 -77.8095 60 -78.5285 61 -77.6088 62 -76.6072 63 -77.4276 64 -77.1989 65 -76.6382 66 -76.5878 67 -76.9333 68 -78.6913 69 -78.6216 70 -77.8819 71 -78.7752 72 -77.1682 73 -77.3778 74 -77.9447 75 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0.420792 -0.337583 4.60190 13.40925 3.39489 -0.033117 -0.169177 -1.067178 6.75386 -0.03356 0.91600 0.125801 -0.041238 0.585037 6.46222 0.08347 9.33632 -0.062004 0.158042 0.187720 0.89040 2.75637 4.25447 0.005803 -0.104467 -0.011821 0.89027 13.31125 4.25949 -0.065075 0.024793 -0.111421 6.33944 5.95214 0.65342 -0.138235 0.140094 -0.204168 6.42745 10.12420 0.68056 0.214081 0.253219 0.322350 1.57684 2.21052 0.53859 0.006162 0.031240 0.056265 1.49511 13.97585 0.49174 -0.095628 0.270763 0.027475 7.54763 3.01286 3.93687 -0.070522 0.083589 -0.126421 7.56347 13.06282 3.95301 -0.015734 0.161152 0.136647 5.50278 -0.00309 6.77274 0.090511 -0.056538 0.013562 1.62031 8.03028 8.01486 -0.528750 0.037716 0.387408 0.73923 7.97331 9.36625 -0.145054 -0.140566 -0.099866 2.13645 8.02127 1.58714 -0.037244 -0.070378 -0.294634 2.80159 8.09478 0.21094 0.188805 0.185973 -0.060860 6.87047 10.46901 4.99399 -0.024570 -0.048188 -0.064758 6.85380 5.58372 5.00266 0.034817 -0.047693 0.078765 7.68680 9.97581 6.26215 -0.019208 0.010270 -0.004635 7.70229 6.08865 6.23836 0.009227 -0.056768 -0.020989 2.51252 13.92071 8.42312 -0.222382 0.514504 0.399138 2.46209 2.22551 8.43011 0.022327 -0.044890 0.048105 1.07310 14.39750 8.99908 0.432017 -0.035672 0.068238 1.14214 1.80429 9.07921 0.163946 0.050129 0.196972 7.59929 10.26948 8.80103 -0.044131 0.148792 0.195548 7.62981 5.80093 8.85447 0.096304 0.170568 0.064886 6.14965 9.78513 8.93484 0.219406 0.175635 0.260289 6.12723 6.34967 8.93877 0.234081 -0.023217 0.137604 0.92155 10.03538 5.94673 0.001933 0.025806 -0.025284 0.90949 5.99570 5.96147 -0.017262 0.041797 0.029553 1.16554 11.22664 6.90302 -0.026877 0.042991 0.009579 1.13416 4.81076 6.94746 -0.151584 -0.062362 0.024271 2.52545 8.02747 4.09194 0.018303 -0.001605 0.222714 3.87650 8.01380 3.24673 0.025903 -0.052473 0.016736 6.78129 -0.00248 1.94587 0.528750 -0.037716 -0.387408 7.66237 0.05449 0.59447 0.145054 0.140566 0.099866 6.26515 0.00653 8.37358 0.037244 0.070378 0.294634 5.60001 -0.06698 9.74978 -0.188805 -0.185973 0.060860 1.54780 2.44408 4.95806 -0.034817 0.047693 -0.078765 1.53113 13.61439 4.96674 0.024570 0.048188 0.064758 0.69931 1.93915 3.72237 -0.009227 0.056768 0.020989 0.71481 14.10759 3.69858 0.019208 -0.010270 0.004635 5.93951 5.80229 1.53061 -0.022327 0.044890 -0.048105 5.88908 10.16269 1.53760 0.222382 -0.514504 -0.399138 7.25946 6.22351 0.88151 -0.163946 -0.050129 -0.196972 7.32850 9.68590 0.96164 -0.432017 0.035672 -0.068238 0.77180 2.22687 1.10625 -0.096304 -0.170568 -0.064886 0.80232 13.81392 1.15970 0.044131 -0.148792 -0.195548 2.27438 1.67813 1.02195 -0.234081 0.023217 -0.137604 2.25195 14.29827 1.02589 -0.219406 -0.175635 -0.260289 7.49212 2.03210 3.99926 0.017262 -0.041797 -0.029553 7.48005 14.04802 4.01400 -0.001933 -0.025806 0.025284 7.26745 3.21704 3.01327 0.151584 0.062362 -0.024271 7.23606 12.85676 3.05770 0.026877 -0.042991 -0.009579 5.87615 0.00033 5.86879 -0.018303 0.001605 -0.222714 4.52510 0.01400 6.71399 -0.025903 0.052473 -0.016736 ----------------------------------------------------------------------------------- total drift: 0.000105 0.000042 -0.000208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.8863984183 eV energy without entropy= -667.8863984183 energy(sigma->0) = -667.88639842 d Force = 0.4445683E+00[ 0.213E+00, 0.676E+00] d Energy = 0.4418571E+00 0.271E-02 d Force = 0.1549123E+03[ 0.156E+03, 0.153E+03] d Ewald = 0.1549387E+03-0.264E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4504826E-01 (-0.5096357E+01) number of electron 560.0000046 magnetization augmentation part 34.6236551 magnetization free energy = -0.658107487022E+03 energy without entropy= -0.658107487022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1046301E+00 (-0.1220961E+00) number of electron 560.0000046 magnetization augmentation part 34.6596882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 0.9250 free energy = -0.658212117075E+03 energy without entropy= -0.658212117075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8432498E-02 (-0.3070062E-02) number of electron 560.0000046 magnetization augmentation part 34.6396359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 1.0273 1.9823 free energy = -0.658203684577E+03 energy without entropy= -0.658203684577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3363679E-02 (-0.2267356E-02) number of electron 560.0000046 magnetization augmentation part 34.6241382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 2.2509 0.9407 0.9407 free energy = -0.658200320897E+03 energy without entropy= -0.658200320897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1640423E-04 (-0.4611086E-03) number of electron 560.0000046 magnetization augmentation part 34.6292196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.5182 1.0163 1.0163 0.8168 free energy = -0.658200304493E+03 energy without entropy= -0.658200304493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1010360E-03 (-0.1295204E-03) number of electron 560.0000046 magnetization augmentation part 34.6317969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.5878 1.0264 1.0264 0.9733 0.9733 free energy = -0.658200405529E+03 energy without entropy= -0.658200405529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.9613566E-04 (-0.1411421E-04) number of electron 560.0000046 magnetization augmentation part 34.6317969 magnetization free energy = -0.658200501665E+03 energy without entropy= -0.658200501665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.2712 2 -38.6141 3 -38.0864 4 -38.1878 5 -38.2712 6 -38.6141 7 -38.1878 8 -38.0864 9 -41.9912 10 -41.6774 11 -44.2083 12 -44.0114 13 -44.7662 14 -44.7662 15 -44.0114 16 -44.2083 17 -97.5043 18 -97.3092 19 -98.5541 20 -98.6021 21 -97.3092 22 -97.5043 23 -98.6021 24 -98.5541 25 -97.3484 26 -96.3568 27 -96.4085 28 -96.0557 29 -97.3484 30 -96.3568 31 -96.0557 32 -96.4085 33 -77.5641 34 -78.5407 35 -77.5275 36 -76.6224 37 -76.6944 38 -77.2836 39 -76.9345 40 -76.6372 41 -78.6369 42 -78.6691 43 -78.8191 44 -77.8888 45 -77.4286 46 -77.2126 47 -77.9086 48 -78.0366 49 -80.0996 50 -75.9292 51 -78.1749 52 -77.8409 53 -78.2960 54 -75.5575 55 -76.6684 56 -79.7140 57 -78.5554 58 -78.1797 59 -77.8367 60 -78.5407 61 -77.5641 62 -76.6224 63 -77.5275 64 -77.2835 65 -76.6944 66 -76.6372 67 -76.9345 68 -78.6691 69 -78.6369 70 -77.8888 71 -78.8191 72 -77.2126 73 -77.4286 74 -78.0366 75 -77.9086 76 -80.0996 77 -75.9292 78 -77.8409 79 -78.1749 80 -75.5575 81 -78.2960 82 -79.7140 83 -76.6684 84 -78.1797 85 -78.5554 86 -77.8367 87 -42.6629 88 -44.0106 89 -39.7152 90 -40.3400 91 -41.3918 92 -40.9249 93 -41.6828 94 -41.3349 95 -41.4838 96 -39.7083 97 -40.8933 98 -39.3192 99 -40.7348 100 -43.0410 101 -40.6462 102 -42.7639 103 -41.9660 104 -41.8296 105 -42.3496 106 -41.4779 107 -41.7902 108 -41.5361 109 -42.6628 110 -44.0106 111 -39.7151 112 -40.3400 113 -40.9250 114 -41.3919 115 -41.3349 116 -41.6828 117 -39.7084 118 -41.4837 119 -39.3192 120 -40.8934 121 -43.0410 122 -40.7348 123 -42.7639 124 -40.6461 125 -41.8296 126 -41.9660 127 -41.4778 128 -42.3496 129 -41.7903 130 -41.5361 E-fermi : -2.0553 XC(G=0): -4.1639 alpha+bet : -3.3226 Fermi energy: -2.0552808011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.3482 2.00000 2 -31.3481 2.00000 3 -30.9844 2.00000 4 -30.9844 2.00000 5 -30.9209 2.00000 6 -30.9158 2.00000 7 -30.8156 2.00000 8 -30.8117 2.00000 9 -26.8934 2.00000 10 -26.8927 2.00000 11 -26.7661 2.00000 12 -26.7656 2.00000 13 -25.7047 2.00000 14 -25.7018 2.00000 15 -25.4874 2.00000 16 -25.4845 2.00000 17 -24.5804 2.00000 18 -24.5804 2.00000 19 -24.2887 2.00000 20 -24.2887 2.00000 21 -23.3403 2.00000 22 -23.3060 2.00000 23 -23.0245 2.00000 24 -23.0093 2.00000 25 -22.9704 2.00000 26 -22.9612 2.00000 27 -22.9144 2.00000 28 -22.9051 2.00000 29 -22.7986 2.00000 30 -22.7921 2.00000 31 -22.7889 2.00000 32 -22.7871 2.00000 33 -22.7863 2.00000 34 -22.7716 2.00000 35 -22.6736 2.00000 36 -22.6736 2.00000 37 -22.5572 2.00000 38 -22.5540 2.00000 39 -22.5438 2.00000 40 -22.5438 2.00000 41 -22.4525 2.00000 42 -22.4470 2.00000 43 -22.4453 2.00000 44 -22.4394 2.00000 45 -21.8086 2.00000 46 -21.8047 2.00000 47 -21.5813 2.00000 48 -21.5812 2.00000 49 -21.5418 2.00000 50 -21.5410 2.00000 51 -21.4408 2.00000 52 -21.4397 2.00000 53 -21.4208 2.00000 54 -21.4203 2.00000 55 -21.3447 2.00000 56 -21.3446 2.00000 57 -21.2135 2.00000 58 -21.2120 2.00000 59 -20.6769 2.00000 60 -20.6769 2.00000 61 -20.2633 2.00000 62 -20.2632 2.00000 63 -16.9908 2.00000 64 -16.9901 2.00000 65 -16.0923 2.00000 66 -16.0909 2.00000 67 -15.9247 2.00000 68 -15.9243 2.00000 69 -15.7774 2.00000 70 -15.7754 2.00000 71 -14.8704 2.00000 72 -14.8698 2.00000 73 -14.8386 2.00000 74 -14.8382 2.00000 75 -14.7995 2.00000 76 -14.7991 2.00000 77 -14.5133 2.00000 78 -14.5037 2.00000 79 -14.4996 2.00000 80 -14.4994 2.00000 81 -14.4831 2.00000 82 -14.4823 2.00000 83 -14.4610 2.00000 84 -14.4583 2.00000 85 -14.4499 2.00000 86 -14.3980 2.00000 87 -14.3964 2.00000 88 -14.3824 2.00000 89 -14.3753 2.00000 90 -14.3582 2.00000 91 -14.3205 2.00000 92 -14.3065 2.00000 93 -14.3060 2.00000 94 -14.2832 2.00000 95 -13.1337 2.00000 96 -13.1220 2.00000 97 -12.9521 2.00000 98 -12.9399 2.00000 99 -12.6270 2.00000 100 -12.6262 2.00000 101 -12.1380 2.00000 102 -12.1371 2.00000 103 -11.9284 2.00000 104 -11.9122 2.00000 105 -11.6334 2.00000 106 -11.6322 2.00000 107 -11.1582 2.00000 108 -11.0544 2.00000 109 -10.9783 2.00000 110 -10.9624 2.00000 111 -10.8010 2.00000 112 -10.7871 2.00000 113 -10.7120 2.00000 114 -10.7062 2.00000 115 -10.6672 2.00000 116 -10.6032 2.00000 117 -10.5984 2.00000 118 -10.5790 2.00000 119 -10.5614 2.00000 120 -10.5401 2.00000 121 -10.2410 2.00000 122 -10.2203 2.00000 123 -9.9922 2.00000 124 -9.9901 2.00000 125 -9.9379 2.00000 126 -9.9364 2.00000 127 -9.8614 2.00000 128 -9.8598 2.00000 129 -9.7858 2.00000 130 -9.5638 2.00000 131 -9.5014 2.00000 132 -9.4895 2.00000 133 -9.4717 2.00000 134 -9.4619 2.00000 135 -9.3667 2.00000 136 -9.2811 2.00000 137 -9.2037 2.00000 138 -9.1766 2.00000 139 -9.0964 2.00000 140 -9.0896 2.00000 141 -8.9868 2.00000 142 -8.9846 2.00000 143 -8.8801 2.00000 144 -8.8022 2.00000 145 -8.7295 2.00000 146 -8.6710 2.00000 147 -8.5944 2.00000 148 -8.5622 2.00000 149 -8.5273 2.00000 150 -8.5092 2.00000 151 -8.2738 2.00000 152 -8.2194 2.00000 153 -8.1945 2.00000 154 -8.0015 2.00000 155 -7.9570 2.00000 156 -7.9046 2.00000 157 -7.8511 2.00000 158 -7.7457 2.00000 159 -7.7226 2.00000 160 -7.7102 2.00000 161 -7.6590 2.00000 162 -7.6146 2.00000 163 -7.6096 2.00000 164 -7.4936 2.00000 165 -7.4877 2.00000 166 -7.4442 2.00000 167 -7.1998 2.00000 168 -7.1959 2.00000 169 -7.0713 2.00000 170 -7.0576 2.00000 171 -6.9258 2.00000 172 -6.9204 2.00000 173 -6.8285 2.00000 174 -6.8100 2.00000 175 -6.7918 2.00000 176 -6.7910 2.00000 177 -6.7119 2.00000 178 -6.7053 2.00000 179 -6.6165 2.00000 180 -6.6055 2.00000 181 -6.4651 2.00000 182 -6.4563 2.00000 183 -6.3775 2.00000 184 -6.3676 2.00000 185 -6.3576 2.00000 186 -6.3535 2.00000 187 -6.3371 2.00000 188 -6.2528 2.00000 189 -6.1906 2.00000 190 -6.1581 2.00000 191 -6.1307 2.00000 192 -6.0958 2.00000 193 -5.9615 2.00000 194 -5.9011 2.00000 195 -5.8816 2.00000 196 -5.8515 2.00000 197 -5.7846 2.00000 198 -5.7488 2.00000 199 -5.6557 2.00000 200 -5.6337 2.00000 201 -5.6004 2.00000 202 -5.5620 2.00000 203 -5.5262 2.00000 204 -5.4830 2.00000 205 -5.4658 2.00000 206 -5.4511 2.00000 207 -5.4248 2.00000 208 -5.4090 2.00000 209 -5.3637 2.00000 210 -5.3442 2.00000 211 -5.3166 2.00000 212 -5.2660 2.00000 213 -5.2608 2.00000 214 -5.2415 2.00000 215 -5.2214 2.00000 216 -5.1623 2.00000 217 -5.1545 2.00000 218 -5.1259 2.00000 219 -5.1245 2.00000 220 -5.0987 2.00000 221 -5.0528 2.00000 222 -5.0483 2.00000 223 -5.0471 2.00000 224 -5.0381 2.00000 225 -4.9924 2.00000 226 -4.9754 2.00000 227 -4.9533 2.00000 228 -4.9175 2.00000 229 -4.8693 2.00000 230 -4.8059 2.00000 231 -4.7917 2.00000 232 -4.7660 2.00000 233 -4.7417 2.00000 234 -4.7406 2.00000 235 -4.5544 2.00000 236 -4.5471 2.00000 237 -4.5356 2.00000 238 -4.5191 2.00000 239 -4.4518 2.00000 240 -4.4367 2.00000 241 -4.3989 2.00000 242 -4.3928 2.00000 243 -4.3660 2.00000 244 -4.3629 2.00000 245 -4.3259 2.00000 246 -4.3150 2.00000 247 -4.2416 2.00000 248 -4.2407 2.00000 249 -4.2089 2.00000 250 -4.1884 2.00000 251 -4.1504 2.00000 252 -4.1322 2.00000 253 -4.1039 2.00000 254 -4.1032 2.00000 255 -3.9154 2.00000 256 -3.9098 2.00000 257 -3.8793 2.00000 258 -3.8613 2.00000 259 -3.8384 2.00000 260 -3.8380 2.00000 261 -3.6254 2.00000 262 -3.6141 2.00000 263 -3.5805 2.00000 264 -3.5672 2.00000 265 -3.5637 2.00000 266 -3.5538 2.00000 267 -3.5502 2.00000 268 -3.5382 2.00000 269 -3.3479 2.00000 270 -3.3474 2.00000 271 -3.3261 2.00000 272 -3.3227 2.00000 273 -3.2008 2.00000 274 -3.1989 2.00000 275 -3.1396 2.00000 276 -3.1354 2.00000 277 -2.5759 2.00000 278 -2.5749 2.00000 279 -2.3547 2.00000 280 -2.3517 2.00000 281 -0.6081 0.00000 282 -0.5833 0.00000 283 0.1400 0.00000 284 0.1523 0.00000 285 0.3098 0.00000 286 0.3298 0.00000 287 1.5238 0.00000 288 1.5706 0.00000 289 1.9097 0.00000 290 2.2103 0.00000 291 2.2901 0.00000 292 2.4228 0.00000 293 2.4817 0.00000 294 2.6348 0.00000 295 2.6395 0.00000 296 2.6734 0.00000 297 2.7756 0.00000 298 2.9373 0.00000 299 2.9653 0.00000 300 2.9954 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38860 8.00177 3.75406 -0.066157 -0.014243 -0.129809 4.74494 8.03433 6.06897 0.146852 0.069143 -0.019555 5.64906 12.97768 6.14766 -0.054633 0.004226 0.069125 5.64126 3.05328 6.05001 -0.027078 -0.021931 -0.102640 0.01300 0.02603 6.20666 0.066157 0.014243 0.129809 3.65666 -0.00653 3.89175 -0.146852 -0.069143 0.019555 2.76034 4.97452 3.91072 0.027078 0.021931 0.102640 2.75254 11.10572 3.81306 0.054633 -0.004226 -0.069125 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.27763 4.04044 0.48280 -0.353929 0.629345 0.505399 1.27596 12.13389 9.36571 -0.201610 0.812862 -0.161147 4.89382 0.01686 0.54575 0.103285 -0.022392 0.203796 3.50778 8.01094 9.41497 -0.103285 0.022392 -0.203796 7.12564 11.94951 0.59501 0.201610 -0.812862 0.161147 6.12397 3.98736 9.47793 0.353929 -0.629345 -0.505399 8.43798 13.32665 8.01854 0.247237 0.237445 1.015535 8.54844 2.74285 7.99737 -0.103057 0.527252 0.866006 3.73888 10.82447 8.03805 1.366288 0.577300 -0.190987 3.66305 5.24168 8.02617 0.209350 0.596691 0.475641 9.45499 5.28495 1.96335 0.103057 -0.527252 -0.866006 -0.03638 10.75675 1.94218 -0.247237 -0.237445 -1.015535 4.73855 2.78612 1.93455 -0.209350 -0.596691 -0.475641 4.66272 13.25893 1.92268 -1.366288 -0.577300 0.190987 1.50853 8.03681 5.97914 0.114639 -0.010899 0.198735 7.69844 7.97138 7.15483 0.043517 -0.051239 -0.092182 2.77396 14.21482 6.36316 -0.012276 -0.093313 -0.002606 2.81100 1.79492 6.22671 0.042602 0.030876 0.013167 6.89307 -0.00901 3.98159 -0.114639 0.010899 -0.198735 0.70316 0.05642 2.80590 -0.043517 0.051239 0.092182 5.59061 6.23288 3.73401 -0.042602 -0.030876 -0.013167 5.62764 9.86858 3.59756 0.012276 0.093313 0.002606 4.47877 11.95737 8.60772 -1.084724 -0.853700 -0.653274 4.43510 4.10565 8.64669 -0.422972 0.059309 -0.356603 9.18159 12.06262 8.54269 0.114889 0.047660 -0.098073 9.20966 3.98167 8.52366 -0.865911 -0.942367 -0.635240 7.05267 13.19896 8.44162 0.588760 0.383908 -0.641436 7.05724 2.77882 8.39450 0.005117 0.448783 0.119393 9.16126 14.53143 8.56494 -0.456897 -0.721968 -0.344340 9.07849 1.48094 8.54080 0.172359 0.661955 -0.694208 4.30940 9.52211 8.66160 -0.260541 0.185385 -0.266340 4.35993 6.51866 8.67923 -0.000144 -0.266484 0.112579 2.27659 10.82481 8.48214 0.103299 -0.270477 -0.062801 2.26848 5.22869 8.42806 0.388482 0.044801 -0.202663 8.62180 13.33961 6.52027 -0.261586 0.082908 0.133009 8.48335 2.71710 6.48279 0.531459 -0.289485 0.353766 3.79852 10.67674 6.56328 0.031002 0.110888 1.067261 3.94133 5.38041 6.59569 -0.069235 -0.492072 0.154655 1.63453 8.06410 9.04073 0.017670 0.040479 -0.544611 1.94589 7.93692 0.61346 0.040497 -0.165181 -0.111043 7.51048 10.77176 5.70122 0.077678 -0.033040 0.140049 7.51132 5.27071 5.70574 -0.004019 0.137177 0.042009 1.97672 13.97343 9.27931 -0.252497 -0.407611 -0.246235 2.06996 2.06678 9.31191 0.030338 -0.158679 0.204051 6.91373 10.09566 9.47497 0.054369 -0.283698 -0.125559 6.82694 5.81883 9.42215 -0.015529 -0.112211 0.018949 0.83905 11.02168 6.00515 0.008043 -0.280529 -0.199986 0.85563 5.01201 6.02248 0.096243 -0.038065 0.195110 2.89787 8.03174 3.19043 -0.035939 0.060280 0.044926 3.96650 3.92215 1.31404 0.422972 -0.059309 0.356603 3.92283 12.12603 1.35300 1.084724 0.853700 0.653274 8.79377 4.04613 1.43706 0.865911 0.942367 0.635240 8.82184 12.02078 1.41803 -0.114889 -0.047660 0.098073 1.34436 5.24898 1.56622 -0.005117 -0.448783 -0.119393 1.34893 10.88444 1.51910 -0.588760 -0.383908 0.641436 8.92494 6.54686 1.41992 -0.172359 -0.661955 0.694208 8.84217 9.55197 1.39578 0.456897 0.721968 0.344340 4.04167 1.50914 1.28150 0.000144 0.266484 -0.112579 4.09220 14.56129 1.29912 0.260541 -0.185385 0.266340 6.13312 2.79911 1.53267 -0.388482 -0.044801 0.202663 6.12501 13.25859 1.47858 -0.103299 0.270477 0.062801 9.52008 5.31070 3.47793 -0.531459 0.289485 -0.353766 9.38163 10.74379 3.44046 0.261586 -0.082908 -0.133009 4.46027 2.64739 3.36504 0.069235 0.492072 -0.154655 4.60308 13.40666 3.39744 -0.031002 -0.110888 -1.067261 6.76707 -0.03630 0.91999 -0.017670 -0.040479 0.544611 6.45572 0.09088 9.34726 -0.040497 0.165181 0.111043 0.89028 2.75709 4.25499 0.004019 -0.137177 -0.042009 0.89112 13.31164 4.25950 -0.077678 0.033040 -0.140049 6.33164 5.96102 0.64881 -0.030338 0.158679 -0.204051 6.42488 10.10997 0.68141 0.252497 0.407611 0.246235 1.57466 2.20897 0.53857 0.015529 0.112211 -0.018949 1.48787 13.98774 0.48576 -0.054369 0.283698 0.125559 7.54597 3.01579 3.93824 -0.096243 0.038065 -0.195110 7.56255 13.06172 3.95558 -0.008043 0.280529 0.199986 5.50373 -0.00394 6.77029 0.035939 -0.060280 -0.044926 1.61024 8.03082 8.01030 -0.571500 0.035769 0.380768 0.72928 7.96794 9.36657 -0.183149 -0.147352 -0.104047 2.13093 8.02006 1.57924 -0.026415 -0.075152 -0.367196 2.80787 8.10109 0.20628 0.218119 0.194805 -0.058079 6.87184 10.46724 4.99273 -0.030229 -0.046318 -0.068387 6.85374 5.58449 5.00333 0.035186 -0.054428 0.074863 7.68682 9.97568 6.26305 -0.023596 0.018191 -0.015083 7.70356 6.08885 6.23748 0.005046 -0.074811 -0.025229 2.51738 13.93516 8.42483 -0.230870 0.514592 0.379054 2.46385 2.22613 8.43391 0.011473 -0.051871 0.044087 1.07137 14.40624 9.00145 0.437285 -0.038983 0.035173 1.14224 1.80697 9.09025 0.278974 0.077644 0.192156 7.60194 10.27675 8.80529 -0.098769 0.123514 0.235393 7.63465 5.80081 8.86054 0.133226 0.195426 0.015018 6.14816 9.78880 8.93824 0.333964 0.215078 0.335179 6.12854 6.35214 8.94243 0.214897 0.001776 0.099759 0.92291 10.03408 5.94782 -0.011417 0.101916 -0.035757 0.90956 5.99327 5.96464 -0.025954 0.035403 0.014500 1.16226 11.22543 6.90034 0.005909 0.071820 0.079521 1.12795 4.81034 6.95008 -0.161467 -0.072403 -0.009097 2.52830 8.02736 4.09674 0.021343 0.000187 0.184829 3.87734 8.01219 3.24954 -0.048699 -0.051826 -0.004670 6.79136 -0.00302 1.95042 0.571500 -0.035769 -0.380768 7.67232 0.05986 0.59416 0.183149 0.147352 0.104047 6.27067 0.00774 8.38148 0.026415 0.075152 0.367196 5.59373 -0.07329 9.75445 -0.218119 -0.194805 0.058079 1.54786 2.44331 4.95740 -0.035186 0.054428 -0.074863 1.52976 13.61616 4.96799 0.030229 0.046318 0.068387 0.69804 1.93895 3.72324 -0.005046 0.074811 0.025229 0.71479 14.10772 3.69768 0.023596 -0.018191 0.015083 5.93776 5.80167 1.52682 -0.011473 0.051871 -0.044087 5.88422 10.14824 1.53589 0.230870 -0.514592 -0.379054 7.25936 6.22083 0.87047 -0.278974 -0.077644 -0.192156 7.33023 9.67716 0.95927 -0.437285 0.038983 -0.035173 0.76695 2.22699 1.10018 -0.133226 -0.195426 -0.015018 0.79967 13.80665 1.15543 0.098769 -0.123514 -0.235393 2.27306 1.67566 1.01829 -0.214897 -0.001776 -0.099759 2.25344 14.29460 1.02248 -0.333964 -0.215078 -0.335179 7.49204 2.03453 3.99609 0.025954 -0.035403 -0.014500 7.47869 14.04932 4.01291 0.011417 -0.101916 0.035757 7.27365 3.21746 3.01065 0.161467 0.072403 0.009097 7.23935 12.85797 3.06039 -0.005909 -0.071820 -0.079521 5.87331 0.00044 5.86399 -0.021343 -0.000187 -0.184829 4.52426 0.01561 6.71118 0.048699 0.051826 0.004670 ----------------------------------------------------------------------------------- total drift: 0.000061 0.000046 -0.000197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.9352522864 eV energy without entropy= -667.9352522864 energy(sigma->0) = -667.93525229 d Force = 0.4926176E-01[ 0.396E-03, 0.981E-01] d Energy = 0.4885387E-01 0.408E-03 d Force = 0.7231289E+02[ 0.726E+02, 0.720E+02] d Ewald = 0.7231567E+02-0.278E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2395210E+00 (-0.4824131E+01) number of electron 560.0000088 magnetization augmentation part 34.6556562 magnetization free energy = -0.658439926520E+03 energy without entropy= -0.658439926520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1003826E+00 (-0.1152709E+00) number of electron 560.0000088 magnetization augmentation part 34.6509764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 1.1122 free energy = -0.658540309146E+03 energy without entropy= -0.658540309146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8415972E-02 (-0.3265679E-02) number of electron 560.0000088 magnetization augmentation part 34.6472488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 1.0556 1.6030 free energy = -0.658531893175E+03 energy without entropy= -0.658531893175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2273282E-02 (-0.1199839E-02) number of electron 560.0000088 magnetization augmentation part 34.6493342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.0052 1.0024 1.0024 free energy = -0.658529619892E+03 energy without entropy= -0.658529619892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5137262E-04 (-0.2160537E-03) number of electron 560.0000088 magnetization augmentation part 34.6481773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.2212 1.1059 1.1059 0.8634 free energy = -0.658529671265E+03 energy without entropy= -0.658529671265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1868723E-03 (-0.5400620E-04) number of electron 560.0000088 magnetization augmentation part 34.6479077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.5030 1.2545 1.2545 0.9222 0.9222 free energy = -0.658529858137E+03 energy without entropy= -0.658529858137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2069559E-03 (-0.6972724E-05) number of electron 560.0000088 magnetization augmentation part 34.6481494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.6214 1.9134 1.1015 0.9219 0.9925 0.9925 free energy = -0.658530065093E+03 energy without entropy= -0.658530065093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2320487E-03 (-0.1185912E-04) number of electron 560.0000088 magnetization augmentation part 34.6483953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.7089 1.9988 0.9658 0.9658 1.0478 1.0478 0.8580 free energy = -0.658530297142E+03 energy without entropy= -0.658530297142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1441402E-03 (-0.2972456E-05) number of electron 560.0000088 magnetization augmentation part 34.6483440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.7393 2.1688 1.2396 1.2396 1.0315 1.0315 0.8544 0.8544 free energy = -0.658530441282E+03 energy without entropy= -0.658530441282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1288425E-03 (-0.1987729E-05) number of electron 560.0000088 magnetization augmentation part 34.6483972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.6440 2.6440 1.4211 1.4211 1.0148 1.0148 0.9507 0.9507 0.7223 free energy = -0.658530570125E+03 energy without entropy= -0.658530570125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1073875E-03 (-0.1469640E-05) number of electron 560.0000088 magnetization augmentation part 34.6484649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 4.2729 2.5500 1.8792 1.0453 1.0453 1.0351 1.0351 1.0486 0.9720 0.6732 free energy = -0.658530677512E+03 energy without entropy= -0.658530677512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8446636E-04 (-0.1372805E-05) number of electron 560.0000088 magnetization augmentation part 34.6484649 magnetization free energy = -0.658530761978E+03 energy without entropy= -0.658530761978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.2720 2 -38.6373 3 -38.1164 4 -38.2055 5 -38.2720 6 -38.6373 7 -38.2055 8 -38.1164 9 -41.9565 10 -41.6377 11 -44.2444 12 -44.0358 13 -44.7732 14 -44.7732 15 -44.0358 16 -44.2444 17 -97.5484 18 -97.3567 19 -98.5491 20 -98.6015 21 -97.3567 22 -97.5484 23 -98.6015 24 -98.5491 25 -97.3416 26 -96.3469 27 -96.4344 28 -96.0658 29 -97.3416 30 -96.3469 31 -96.0658 32 -96.4344 33 -77.6553 34 -78.5185 35 -77.6304 36 -76.7344 37 -76.7623 38 -77.3950 39 -77.0204 40 -76.6740 41 -78.6153 42 -78.6979 43 -78.6829 44 -77.8712 45 -77.3505 46 -77.1533 47 -77.9892 48 -78.0488 49 -80.0646 50 -75.9925 51 -78.1758 52 -77.8372 53 -78.3556 54 -75.5762 55 -76.6705 56 -79.7278 57 -78.5522 58 -78.1862 59 -77.8543 60 -78.5185 61 -77.6553 62 -76.7344 63 -77.6304 64 -77.3950 65 -76.7623 66 -76.6740 67 -77.0204 68 -78.6979 69 -78.6153 70 -77.8712 71 -78.6829 72 -77.1533 73 -77.3504 74 -78.0488 75 -77.9892 76 -80.0646 77 -75.9925 78 -77.8372 79 -78.1758 80 -75.5762 81 -78.3556 82 -79.7278 83 -76.6705 84 -78.1862 85 -78.5522 86 -77.8543 87 -42.6985 88 -43.9479 89 -39.7868 90 -40.3742 91 -41.3774 92 -40.9380 93 -41.6957 94 -41.3423 95 -41.5933 96 -39.7074 97 -41.0020 98 -39.3406 99 -40.7538 100 -43.0601 101 -40.6740 102 -42.7888 103 -41.9814 104 -41.8235 105 -42.3273 106 -41.5068 107 -41.7874 108 -41.5370 109 -42.6984 110 -43.9479 111 -39.7869 112 -40.3742 113 -40.9380 114 -41.3775 115 -41.3424 116 -41.6957 117 -39.7075 118 -41.5933 119 -39.3406 120 -41.0020 121 -43.0600 122 -40.7538 123 -42.7887 124 -40.6739 125 -41.8235 126 -41.9813 127 -41.5066 128 -42.3273 129 -41.7874 130 -41.5370 E-fermi : -2.0736 XC(G=0): -4.1673 alpha+bet : -3.3226 Fermi energy: -2.0736477175 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.3713 2.00000 2 -31.3713 2.00000 3 -30.9855 2.00000 4 -30.9855 2.00000 5 -30.9388 2.00000 6 -30.9338 2.00000 7 -30.8460 2.00000 8 -30.8422 2.00000 9 -26.8905 2.00000 10 -26.8899 2.00000 11 -26.8073 2.00000 12 -26.8067 2.00000 13 -25.7576 2.00000 14 -25.7551 2.00000 15 -25.5560 2.00000 16 -25.5533 2.00000 17 -24.5635 2.00000 18 -24.5635 2.00000 19 -24.3063 2.00000 20 -24.3063 2.00000 21 -23.3346 2.00000 22 -23.2983 2.00000 23 -23.0065 2.00000 24 -22.9858 2.00000 25 -22.9181 2.00000 26 -22.9109 2.00000 27 -22.9085 2.00000 28 -22.9059 2.00000 29 -22.8330 2.00000 30 -22.8228 2.00000 31 -22.7930 2.00000 32 -22.7808 2.00000 33 -22.7793 2.00000 34 -22.7659 2.00000 35 -22.7417 2.00000 36 -22.7415 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-.861E+02 0.643E+00 0.697E+02 0.807E+01 -.191E+00 0.171E+00 0.101E-04 0.122E-03 0.862E-04 ----------------------------------------------------------------------------------------------- -.140E-04 -.268E-04 -.114E-03 0.114E-12 0.551E-13 -.227E-12 -.533E-14 -.744E-14 -.762E-13 -.763E-07 -.356E-07 -.655E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38938 7.99943 3.74353 -0.066940 -0.010169 -0.105730 4.75004 8.03553 6.06341 0.145138 0.067030 -0.004663 5.65208 12.97866 6.15445 -0.043997 0.018875 0.033056 5.64374 3.05053 6.04758 -0.032079 -0.018179 -0.120587 0.01222 0.02837 6.21719 0.066940 0.010169 0.105730 3.65157 -0.00773 3.89732 -0.145138 -0.067030 0.004663 2.75787 4.97727 3.91315 0.032079 0.018179 0.120587 2.74952 11.10474 3.80627 0.043997 -0.018875 -0.033056 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 2.27036 4.04578 0.49724 -0.188794 0.538521 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-0.262278 7.49223 2.03638 3.99310 0.025647 -0.001595 -0.010607 7.47759 14.04951 4.01227 0.012514 -0.030170 0.049399 7.28078 3.21853 3.00839 0.125018 0.086239 -0.032833 7.24224 12.85836 3.06203 -0.008428 -0.046356 -0.028815 5.87054 0.00054 5.85789 -0.031690 -0.000797 -0.115084 4.52397 0.01757 6.70870 0.110238 0.056142 0.020771 ----------------------------------------------------------------------------------- total drift: -0.000014 -0.000027 -0.000121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.2557109085 eV energy without entropy= -668.2557109085 energy(sigma->0) = -668.25571091 d Force = 0.3195583E+00[ 0.249E+00, 0.390E+00] d Energy = 0.3204586E+00-0.900E-03 d Force =-0.1156870E+02[-0.112E+02,-0.120E+02] d Ewald =-0.1157018E+02 0.148E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.320459 1 .order -0.319558 -0.389669 -0.249448 (g-gl).g = 0.174E+01 g.g = 0.194E+01 gl.gl = 0.263E+01 g(Force) = 0.194E+01 g(Stress)= 0.000E+00 ortho = 0.268E-02 gamma = 0.66071 trial = 0.20081 opt step = 0.52535 (harmonic = 0.55805) maximal distance =0.04696867 next E = -668.461075 (d E = -0.52582) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6705512E-02 (-0.1258991E+02) number of electron 560.0000079 magnetization augmentation part 34.6805990 magnetization free energy = -0.658523972000E+03 energy without entropy= -0.658523972000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2676746E+00 (-0.3050014E+00) number of electron 560.0000079 magnetization augmentation part 34.6825186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 1.1132 free energy = -0.658791646574E+03 energy without entropy= -0.658791646574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2251254E-01 (-0.8808217E-02) number of electron 560.0000079 magnetization augmentation part 34.6674689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 1.0426 1.6178 free energy = -0.658769134033E+03 energy without entropy= -0.658769134033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6127610E-02 (-0.3107005E-02) number of electron 560.0000079 magnetization augmentation part 34.6692445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 1.9652 1.0154 1.0154 free energy = -0.658763006423E+03 energy without entropy= -0.658763006423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1138888E-03 (-0.5542081E-03) number of electron 560.0000079 magnetization augmentation part 34.6677992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.1851 1.1172 1.1172 0.8571 free energy = -0.658762892534E+03 energy without entropy= -0.658762892534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2167550E-03 (-0.1224897E-03) number of electron 560.0000079 magnetization augmentation part 34.6674583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.4486 1.4316 1.1487 0.9258 0.9258 free energy = -0.658763109289E+03 energy without entropy= -0.658763109289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2808866E-03 (-0.1807225E-04) number of electron 560.0000079 magnetization augmentation part 34.6679842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.6272 2.0019 1.0654 0.9622 0.9907 0.9907 free energy = -0.658763390176E+03 energy without entropy= -0.658763390176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3437853E-03 (-0.2693099E-04) number of electron 560.0000079 magnetization augmentation part 34.6682630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.7801 2.0311 0.9929 0.9929 1.0907 1.0907 0.8613 free energy = -0.658763733961E+03 energy without entropy= -0.658763733961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2070931E-03 (-0.6048706E-05) number of electron 560.0000079 magnetization augmentation part 34.6681139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.6708 2.1747 1.1998 1.1998 0.9130 0.9130 1.0348 1.0348 free energy = -0.658763941054E+03 energy without entropy= -0.658763941054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1508092E-03 (-0.2684582E-05) number of electron 560.0000079 magnetization augmentation part 34.6682032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 3.2960 2.5091 1.7192 0.9995 0.9995 1.1426 0.8944 0.9618 0.9618 free energy = -0.658764091863E+03 energy without entropy= -0.658764091863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2455266E-03 (-0.4130820E-05) number of electron 560.0000079 magnetization augmentation part 34.6682782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 3.6341 2.5841 1.8307 1.0376 1.0376 1.0365 1.0365 1.0994 0.8413 0.8413 free energy = -0.658764337390E+03 energy without entropy= -0.658764337390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6521581E-04 (-0.2098615E-05) number of electron 560.0000079 magnetization augmentation part 34.6682782 magnetization free energy = -0.658764402606E+03 energy without entropy= -0.658764402606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.2574 2 -38.6627 3 -38.1488 4 -38.2185 5 -38.2574 6 -38.6627 7 -38.2185 8 -38.1488 9 -41.8837 10 -41.5593 11 -44.2921 12 -44.0657 13 -44.7848 14 -44.7848 15 -44.0657 16 -44.2921 17 -97.6066 18 -97.4216 19 -98.5342 20 -98.5919 21 -97.4216 22 -97.6066 23 -98.5919 24 -98.5342 25 -97.3174 26 -96.3204 27 -96.4620 28 -96.0688 29 -97.3174 30 -96.3204 31 -96.0688 32 -96.4620 33 -77.7934 34 -78.4691 35 -77.7821 36 -76.9086 37 -76.8548 38 -77.5610 39 -77.1497 40 -76.7202 41 -78.5746 42 -78.7370 43 -78.4552 44 -77.8353 45 -77.2112 46 -77.0405 47 -78.1132 48 -78.0606 49 -80.0003 50 -76.0807 51 -78.1636 52 -77.8184 53 -78.4393 54 -75.5958 55 -76.6676 56 -79.7408 57 -78.5322 58 -78.1825 59 -77.8684 60 -78.4691 61 -77.7934 62 -76.9086 63 -77.7821 64 -77.5610 65 -76.8548 66 -76.7202 67 -77.1497 68 -78.7370 69 -78.5746 70 -77.8353 71 -78.4552 72 -77.0405 73 -77.2112 74 -78.0606 75 -78.1131 76 -80.0003 77 -76.0808 78 -77.8184 79 -78.1636 80 -75.5958 81 -78.4393 82 -79.7408 83 -76.6676 84 -78.1825 85 -78.5322 86 -77.8684 87 -42.7561 88 -43.8364 89 -39.8864 90 -40.4070 91 -41.3405 92 -40.9466 93 -41.7038 94 -41.3433 95 -41.7606 96 -39.6934 97 -41.1655 98 -39.3609 99 -40.7667 100 -43.0803 101 -40.7059 102 -42.8203 103 -41.9905 104 -41.7995 105 -42.2759 106 -41.5383 107 -41.7681 108 -41.5240 109 -42.7561 110 -43.8364 111 -39.8865 112 -40.4070 113 -40.9467 114 -41.3405 115 -41.3434 116 -41.7038 117 -39.6935 118 -41.7606 119 -39.3609 120 -41.1655 121 -43.0802 122 -40.7667 123 -42.8203 124 -40.7059 125 -41.7995 126 -41.9905 127 -41.5382 128 -42.2759 129 -41.7680 130 -41.5240 E-fermi : -2.0747 XC(G=0): -4.1649 alpha+bet : -3.3226 Fermi energy: -2.0747367104 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.3966 2.00000 2 -31.3966 2.00000 3 -30.9713 2.00000 4 -30.9713 2.00000 5 -30.9522 2.00000 6 -30.9473 2.00000 7 -30.8790 2.00000 8 -30.8754 2.00000 9 -26.9055 2.00000 10 -26.9049 2.00000 11 -26.8754 2.00000 12 -26.8748 2.00000 13 -25.8440 2.00000 14 -25.8419 2.00000 15 -25.6677 2.00000 16 -25.6654 2.00000 17 -24.5293 2.00000 18 -24.5293 2.00000 19 -24.3250 2.00000 20 -24.3250 2.00000 21 -23.3162 2.00000 22 -23.2787 2.00000 23 -23.0489 2.00000 24 -23.0483 2.00000 25 -22.9833 2.00000 26 -22.9808 2.00000 27 -22.9790 2.00000 28 -22.9489 2.00000 29 -22.9085 2.00000 30 -22.9058 2.00000 31 -22.7847 2.00000 32 -22.7837 2.00000 33 -22.7749 2.00000 34 -22.7711 2.00000 35 -22.7403 2.00000 36 -22.7323 2.00000 37 -22.6398 2.00000 38 -22.6326 2.00000 39 -22.5648 2.00000 40 -22.5633 2.00000 41 -22.5380 2.00000 42 -22.5380 2.00000 43 -22.4594 2.00000 44 -22.4464 2.00000 45 -21.9001 2.00000 46 -21.8981 2.00000 47 -21.8160 2.00000 48 -21.8154 2.00000 49 -21.7472 2.00000 50 -21.7469 2.00000 51 -21.5800 2.00000 52 -21.5780 2.00000 53 -21.4732 2.00000 54 -21.4717 2.00000 55 -21.3857 2.00000 56 -21.3854 2.00000 57 -21.3472 2.00000 58 -21.3458 2.00000 59 -20.8053 2.00000 60 -20.8053 2.00000 61 -20.2799 2.00000 62 -20.2798 2.00000 63 -16.9730 2.00000 64 -16.9723 2.00000 65 -16.1455 2.00000 66 -16.1445 2.00000 67 -15.8926 2.00000 68 -15.8922 2.00000 69 -15.8014 2.00000 70 -15.8000 2.00000 71 -14.9182 2.00000 72 -14.9177 2.00000 73 -14.8794 2.00000 74 -14.8790 2.00000 75 -14.8412 2.00000 76 -14.8408 2.00000 77 -14.5465 2.00000 78 -14.5352 2.00000 79 -14.5013 2.00000 80 -14.4947 2.00000 81 -14.4896 2.00000 82 -14.4660 2.00000 83 -14.4639 2.00000 84 -14.4567 2.00000 85 -14.4546 2.00000 86 -14.4511 2.00000 87 -14.4501 2.00000 88 -14.4301 2.00000 89 -14.3985 2.00000 90 -14.3863 2.00000 91 -14.3806 2.00000 92 -14.3674 2.00000 93 -14.3619 2.00000 94 -14.3509 2.00000 95 -13.0596 2.00000 96 -13.0493 2.00000 97 -12.8511 2.00000 98 -12.8410 2.00000 99 -12.6068 2.00000 100 -12.6059 2.00000 101 -12.2143 2.00000 102 -12.2128 2.00000 103 -12.0145 2.00000 104 -12.0014 2.00000 105 -11.7201 2.00000 106 -11.7191 2.00000 107 -11.1013 2.00000 108 -11.0391 2.00000 109 -10.9146 2.00000 110 -10.8989 2.00000 111 -10.8741 2.00000 112 -10.8370 2.00000 113 -10.7344 2.00000 114 -10.7331 2.00000 115 -10.6849 2.00000 116 -10.6372 2.00000 117 -10.6210 2.00000 118 -10.5673 2.00000 119 -10.5346 2.00000 120 -10.5330 2.00000 121 -10.2501 2.00000 122 -10.2324 2.00000 123 -9.9830 2.00000 124 -9.9804 2.00000 125 -9.9119 2.00000 126 -9.9027 2.00000 127 -9.8337 2.00000 128 -9.8331 2.00000 129 -9.7956 2.00000 130 -9.6014 2.00000 131 -9.4991 2.00000 132 -9.4859 2.00000 133 -9.4689 2.00000 134 -9.4585 2.00000 135 -9.4346 2.00000 136 -9.3547 2.00000 137 -9.2421 2.00000 138 -9.2054 2.00000 139 -9.1110 2.00000 140 -9.1091 2.00000 141 -9.0879 2.00000 142 -9.0851 2.00000 143 -8.9578 2.00000 144 -8.8928 2.00000 145 -8.8252 2.00000 146 -8.7869 2.00000 147 -8.6458 2.00000 148 -8.6436 2.00000 149 -8.5995 2.00000 150 -8.5436 2.00000 151 -8.3714 2.00000 152 -8.3003 2.00000 153 -8.2375 2.00000 154 -8.0121 2.00000 155 -7.9675 2.00000 156 -7.9509 2.00000 157 -7.8993 2.00000 158 -7.8008 2.00000 159 -7.7274 2.00000 160 -7.7163 2.00000 161 -7.6737 2.00000 162 -7.6687 2.00000 163 -7.5979 2.00000 164 -7.4465 2.00000 165 -7.4317 2.00000 166 -7.4211 2.00000 167 -7.2039 2.00000 168 -7.1966 2.00000 169 -7.0682 2.00000 170 -7.0462 2.00000 171 -6.9649 2.00000 172 -6.9583 2.00000 173 -6.8861 2.00000 174 -6.8823 2.00000 175 -6.8031 2.00000 176 -6.7986 2.00000 177 -6.7363 2.00000 178 -6.7330 2.00000 179 -6.6333 2.00000 180 -6.6226 2.00000 181 -6.5529 2.00000 182 -6.4848 2.00000 183 -6.4417 2.00000 184 -6.4248 2.00000 185 -6.4051 2.00000 186 -6.3771 2.00000 187 -6.3432 2.00000 188 -6.3401 2.00000 189 -6.2807 2.00000 190 -6.2787 2.00000 191 -6.1707 2.00000 192 -6.1609 2.00000 193 -6.1169 2.00000 194 -6.0983 2.00000 195 -5.9935 2.00000 196 -5.9012 2.00000 197 -5.8588 2.00000 198 -5.8395 2.00000 199 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300 2.9969 0.00000 301 3.0160 0.00000 302 3.0832 0.00000 303 3.1033 0.00000 304 3.1541 0.00000 305 3.1911 0.00000 306 3.2535 0.00000 307 3.3626 0.00000 308 3.3684 0.00000 309 3.4444 0.00000 310 3.5144 0.00000 311 3.5934 0.00000 312 3.6012 0.00000 313 3.6924 0.00000 314 3.6992 0.00000 315 3.7346 0.00000 316 3.7705 0.00000 317 3.8743 0.00000 318 3.8786 0.00000 319 3.9255 0.00000 320 3.9450 0.00000 321 3.9915 0.00000 322 4.0176 0.00000 323 4.0777 0.00000 324 4.1004 0.00000 325 4.1339 0.00000 326 4.1429 0.00000 327 4.1656 0.00000 328 4.2280 0.00000 329 4.2434 0.00000 330 4.2623 0.00000 331 4.2626 0.00000 332 4.3067 0.00000 333 4.3413 0.00000 334 4.3446 0.00000 335 4.3736 0.00000 336 4.3809 0.00000 337 4.4188 0.00000 338 4.4518 0.00000 339 4.4614 0.00000 340 4.4936 0.00000 341 4.5051 0.00000 342 4.5217 0.00000 343 4.5669 0.00000 344 4.5718 0.00000 345 4.6129 0.00000 346 4.6305 0.00000 347 4.6693 0.00000 348 4.6724 0.00000 349 4.7031 0.00000 350 4.7204 0.00000 351 4.7319 0.00000 352 4.7791 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.3966 2.00000 2 -31.3966 2.00000 3 -30.9713 2.00000 4 -30.9713 2.00000 5 -30.9522 2.00000 6 -30.9473 2.00000 7 -30.8790 2.00000 8 -30.8755 2.00000 9 -26.9055 2.00000 10 -26.9049 2.00000 11 -26.8753 2.00000 12 -26.8748 2.00000 13 -25.8440 2.00000 14 -25.8419 2.00000 15 -25.6678 2.00000 16 -25.6655 2.00000 17 -24.5293 2.00000 18 -24.5293 2.00000 19 -24.3250 2.00000 20 -24.3250 2.00000 21 -23.3153 2.00000 22 -23.2792 2.00000 23 -23.0504 2.00000 24 -23.0498 2.00000 25 -22.9814 2.00000 26 -22.9808 2.00000 27 -22.9748 2.00000 28 -22.9496 2.00000 29 -22.9094 2.00000 30 -22.9076 2.00000 31 -22.7848 2.00000 32 -22.7826 2.00000 33 -22.7747 2.00000 34 -22.7697 2.00000 35 -22.7429 2.00000 36 -22.7293 2.00000 37 -22.6402 2.00000 38 -22.6332 2.00000 39 -22.5654 2.00000 40 -22.5648 2.00000 41 -22.5381 2.00000 42 -22.5380 2.00000 43 -22.4593 2.00000 44 -22.4466 2.00000 45 -21.8997 2.00000 46 -21.8977 2.00000 47 -21.8158 2.00000 48 -21.8153 2.00000 49 -21.7473 2.00000 50 -21.7471 2.00000 51 -21.5799 2.00000 52 -21.5780 2.00000 53 -21.4730 2.00000 54 -21.4718 2.00000 55 -21.3863 2.00000 56 -21.3863 2.00000 57 -21.3470 2.00000 58 -21.3458 2.00000 59 -20.8053 2.00000 60 -20.8053 2.00000 61 -20.2800 2.00000 62 -20.2799 2.00000 63 -16.9746 2.00000 64 -16.9741 2.00000 65 -16.1460 2.00000 66 -16.1439 2.00000 67 -15.8864 2.00000 68 -15.8855 2.00000 69 -15.8012 2.00000 70 -15.7986 2.00000 71 -14.9178 2.00000 72 -14.9173 2.00000 73 -14.8859 2.00000 74 -14.8854 2.00000 75 -14.8413 2.00000 76 -14.8409 2.00000 77 -14.5465 2.00000 78 -14.5351 2.00000 79 -14.5047 2.00000 80 -14.4943 2.00000 81 -14.4851 2.00000 82 -14.4715 2.00000 83 -14.4636 2.00000 84 -14.4597 2.00000 85 -14.4569 2.00000 86 -14.4507 2.00000 87 -14.4498 2.00000 88 -14.4293 2.00000 89 -14.3967 2.00000 90 -14.3871 2.00000 91 -14.3788 2.00000 92 -14.3663 2.00000 93 -14.3617 2.00000 94 -14.3508 2.00000 95 -13.0561 2.00000 96 -13.0468 2.00000 97 -12.8464 2.00000 98 -12.8370 2.00000 99 -12.6089 2.00000 100 -12.6085 2.00000 101 -12.2067 2.00000 102 -12.2038 2.00000 103 -12.0225 2.00000 104 -12.0063 2.00000 105 -11.7379 2.00000 106 -11.7302 2.00000 107 -11.1025 2.00000 108 -11.0362 2.00000 109 -10.9106 2.00000 110 -10.9093 2.00000 111 -10.8720 2.00000 112 -10.8357 2.00000 113 -10.7610 2.00000 114 -10.7135 2.00000 115 -10.6616 2.00000 116 -10.6315 2.00000 117 -10.6289 2.00000 118 -10.5865 2.00000 119 -10.5382 2.00000 120 -10.5317 2.00000 121 -10.2422 2.00000 122 -10.2374 2.00000 123 -9.9857 2.00000 124 -9.9787 2.00000 125 -9.9004 2.00000 126 -9.8961 2.00000 127 -9.8354 2.00000 128 -9.8222 2.00000 129 -9.7725 2.00000 130 -9.5679 2.00000 131 -9.4928 2.00000 132 -9.4783 2.00000 133 -9.4730 2.00000 134 -9.4657 2.00000 135 -9.4423 2.00000 136 -9.3512 2.00000 137 -9.2308 2.00000 138 -9.2285 2.00000 139 -9.1529 2.00000 140 -9.1297 2.00000 141 -9.1280 2.00000 142 -9.1109 2.00000 143 -8.9184 2.00000 144 -8.8839 2.00000 145 -8.8250 2.00000 146 -8.7796 2.00000 147 -8.6508 2.00000 148 -8.6359 2.00000 149 -8.6134 2.00000 150 -8.4973 2.00000 151 -8.3463 2.00000 152 -8.3269 2.00000 153 -8.2272 2.00000 154 -8.0262 2.00000 155 -7.9694 2.00000 156 -7.9600 2.00000 157 -7.9198 2.00000 158 -7.7982 2.00000 159 -7.7189 2.00000 160 -7.7049 2.00000 161 -7.6860 2.00000 162 -7.6761 2.00000 163 -7.6104 2.00000 164 -7.4574 2.00000 165 -7.4527 2.00000 166 -7.4149 2.00000 167 -7.1936 2.00000 168 -7.1910 2.00000 169 -6.9907 2.00000 170 -6.9817 2.00000 171 -6.9651 2.00000 172 -6.9569 2.00000 173 -6.8886 2.00000 174 -6.8755 2.00000 175 -6.8183 2.00000 176 -6.8162 2.00000 177 -6.7231 2.00000 178 -6.7180 2.00000 179 -6.5851 2.00000 180 -6.5761 2.00000 181 -6.5046 2.00000 182 -6.4831 2.00000 183 -6.4666 2.00000 184 -6.4608 2.00000 185 -6.4244 2.00000 186 -6.4198 2.00000 187 -6.3578 2.00000 188 -6.3444 2.00000 189 -6.2957 2.00000 190 -6.2767 2.00000 191 -6.2372 2.00000 192 -6.1783 2.00000 193 -6.1220 2.00000 194 -6.1000 2.00000 195 -5.9738 2.00000 196 -5.8896 2.00000 197 -5.8677 2.00000 198 -5.8243 2.00000 199 -5.6768 2.00000 200 -5.6561 2.00000 201 -5.6486 2.00000 202 -5.5962 2.00000 203 -5.5891 2.00000 204 -5.5888 2.00000 205 -5.5367 2.00000 206 -5.5360 2.00000 207 -5.4943 2.00000 208 -5.4756 2.00000 209 -5.4478 2.00000 210 -5.3971 2.00000 211 -5.3806 2.00000 212 -5.3664 2.00000 213 -5.3284 2.00000 214 -5.2687 2.00000 215 -5.2506 2.00000 216 -5.2102 2.00000 217 -5.1398 2.00000 218 -5.1395 2.00000 219 -5.1242 2.00000 220 -5.1110 2.00000 221 -5.0952 2.00000 222 -5.0834 2.00000 223 -5.0252 2.00000 224 -5.0001 2.00000 225 -4.9909 2.00000 226 -4.9758 2.00000 227 -4.9536 2.00000 228 -4.9484 2.00000 229 -4.8552 2.00000 230 -4.8257 2.00000 231 -4.8078 2.00000 232 -4.7836 2.00000 233 -4.7397 2.00000 234 -4.7290 2.00000 235 -4.6619 2.00000 236 -4.6473 2.00000 237 -4.6473 2.00000 238 -4.6293 2.00000 239 -4.5282 2.00000 240 -4.5180 2.00000 241 -4.5021 2.00000 242 -4.4881 2.00000 243 -4.4235 2.00000 244 -4.4217 2.00000 245 -4.3718 2.00000 246 -4.3661 2.00000 247 -4.2959 2.00000 248 -4.2754 2.00000 249 -4.2159 2.00000 250 -4.1949 2.00000 251 -4.1825 2.00000 252 -4.1476 2.00000 253 -4.1355 2.00000 254 -4.1288 2.00000 255 -3.9901 2.00000 256 -3.9875 2.00000 257 -3.9431 2.00000 258 -3.9351 2.00000 259 -3.8777 2.00000 260 -3.8445 2.00000 261 -3.7661 2.00000 262 -3.7295 2.00000 263 -3.7071 2.00000 264 -3.7027 2.00000 265 -3.6575 2.00000 266 -3.6476 2.00000 267 -3.5922 2.00000 268 -3.5895 2.00000 269 -3.4389 2.00000 270 -3.4372 2.00000 271 -3.4132 2.00000 272 -3.4087 2.00000 273 -3.2861 2.00000 274 -3.2775 2.00000 275 -3.2067 2.00000 276 -3.2061 2.00000 277 -2.7294 2.00000 278 -2.7282 2.00000 279 -2.4051 2.00000 280 -2.4043 2.00000 281 -0.4464 0.00000 282 -0.4386 0.00000 283 0.1635 0.00000 284 0.1720 0.00000 285 0.3885 0.00000 286 0.3886 0.00000 287 1.4760 0.00000 288 1.4843 0.00000 289 2.2228 0.00000 290 2.3914 0.00000 291 2.4516 0.00000 292 2.4630 0.00000 293 2.5036 0.00000 294 2.5425 0.00000 295 2.6678 0.00000 296 2.8053 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-.297E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39065 7.99565 3.72652 -0.070983 -0.009195 -0.062043 4.75826 8.03747 6.05441 0.149367 0.070092 0.011475 5.65698 12.98023 6.16542 -0.022239 0.043455 -0.014217 5.64773 3.04608 6.04365 -0.035614 -0.011561 -0.148544 0.01095 0.03215 6.23421 0.070983 0.009195 0.062043 3.64334 -0.00967 3.90631 -0.149367 -0.070092 -0.011475 2.75387 4.98172 3.91707 0.035614 0.011561 0.148544 2.74462 11.10317 3.79531 0.022239 -0.043455 0.014217 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.25862 4.05442 0.52057 0.083526 0.385775 0.422169 1.26816 12.15939 9.32820 0.164131 0.339254 -0.297889 4.91255 0.02092 0.58896 0.101345 -0.162989 0.286567 3.48905 8.00688 9.37176 -0.101345 0.162989 -0.286567 7.13344 11.92401 0.63253 -0.164131 -0.339254 0.297889 6.14298 3.97338 9.44016 -0.083526 -0.385775 -0.422169 8.44448 13.31338 8.03838 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0.061920 0.046638 ----------------------------------------------------------------------------------- total drift: 0.000031 0.000006 -0.000025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.4726107182 eV energy without entropy= -668.4726107182 energy(sigma->0) = -668.47261072 d Force = 0.2190606E+00[ 0.350E-01, 0.403E+00] d Energy = 0.2168998E+00 0.216E-02 d Force =-0.1701899E+02[-0.160E+02,-0.181E+02] d Ewald =-0.1702460E+02 0.561E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2415179E+00 (-0.5273864E+01) number of electron 560.0000053 magnetization augmentation part 34.7357256 magnetization free energy = -0.659005855301E+03 energy without entropy= -0.659005855301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1110222E+00 (-0.1321967E+00) number of electron 560.0000053 magnetization augmentation part 34.7104301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 1.0786 free energy = -0.659116877525E+03 energy without entropy= -0.659116877525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1080290E-01 (-0.4366219E-02) number of electron 560.0000053 magnetization augmentation part 34.7182966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 1.0539 1.7379 free energy = -0.659106074630E+03 energy without entropy= -0.659106074630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2478304E-02 (-0.1912950E-02) number of electron 560.0000053 magnetization augmentation part 34.7261891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.1094 0.9732 0.9732 free energy = -0.659103596326E+03 energy without entropy= -0.659103596326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7969938E-05 (-0.3052875E-03) number of electron 560.0000053 magnetization augmentation part 34.7226941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.5349 1.0760 1.0760 0.8379 free energy = -0.659103588356E+03 energy without entropy= -0.659103588356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1854104E-03 (-0.9472654E-04) number of electron 560.0000053 magnetization augmentation part 34.7210891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.6403 1.1372 1.1372 0.9152 0.9152 free energy = -0.659103773767E+03 energy without entropy= -0.659103773767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1185928E-03 (-0.1185146E-04) number of electron 560.0000053 magnetization augmentation part 34.7214451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 2.7192 1.6537 0.9901 0.9901 1.2032 0.8350 free energy = -0.659103892359E+03 energy without entropy= -0.659103892359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1892052E-03 (-0.1251060E-04) number of electron 560.0000053 magnetization augmentation part 34.7214349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.7105 1.5420 1.4361 1.0081 1.0081 0.9061 0.9061 free energy = -0.659104081565E+03 energy without entropy= -0.659104081565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- 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-0.139374 7.49300 2.04172 3.98553 0.009862 -0.013659 -0.015488 7.47498 14.05107 4.01158 0.003600 0.141919 0.069340 7.29971 3.22262 3.00147 0.054545 0.108945 -0.115781 7.24939 12.85927 3.06687 -0.012194 0.008001 0.091654 5.86296 0.00076 5.84249 -0.037975 -0.003896 -0.033156 4.52592 0.02329 6.70304 0.115283 0.067061 0.038050 ----------------------------------------------------------------------------------- total drift: 0.000058 0.000025 -0.000017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.7990297049 eV energy without entropy= -668.7990297049 energy(sigma->0) = -668.79902970 d Force = 0.3272254E+00[ 0.237E+00, 0.418E+00] d Energy = 0.3264190E+00 0.806E-03 d Force =-0.2970360E+02[-0.295E+02,-0.299E+02] d Ewald =-0.2970692E+02 0.332E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.326419 1 .order -0.327225 -0.417515 -0.236936 (g-gl).g = 0.134E+01 g.g = 0.150E+01 gl.gl = 0.194E+01 g(Force) = 0.150E+01 g(Stress)= 0.000E+00 ortho = 0.108E+00 gamma = 0.68888 trial = 0.26572 opt step = 0.63836 (harmonic = 0.61437) maximal distance =0.05367977 next E = -668.962941 (d E = -0.49033) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3033205E-01 (-0.1038625E+02) number of electron 560.0000022 magnetization augmentation part 34.8122744 magnetization free energy = -0.659073749514E+03 energy without entropy= -0.659073749514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2217955E+00 (-0.2607341E+00) number of electron 560.0000022 magnetization augmentation part 34.7834770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 1.0853 free energy = -0.659295544986E+03 energy without entropy= -0.659295544986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2136365E-01 (-0.8714301E-02) number of electron 560.0000022 magnetization augmentation part 34.7879288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 1.0403 1.8398 free energy = -0.659274181336E+03 energy without entropy= -0.659274181336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4625806E-02 (-0.3878418E-02) number of electron 560.0000022 magnetization augmentation part 34.7982516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.1770 0.9813 0.9813 free energy = -0.659269555529E+03 energy without entropy= -0.659269555529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1200386E-03 (-0.6612677E-03) number of electron 560.0000022 magnetization augmentation part 34.7934001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.5370 1.0859 1.0859 0.8287 free energy = -0.659269675568E+03 energy without entropy= -0.659269675568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3576588E-03 (-0.1839387E-03) number of electron 560.0000022 magnetization augmentation part 34.7909654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.6570 1.1608 1.1608 0.9098 0.9098 free energy = -0.659270033227E+03 energy without entropy= -0.659270033227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2300348E-03 (-0.2538527E-04) number of electron 560.0000022 magnetization augmentation part 34.7916216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.6438 1.6185 1.2514 0.8445 0.9775 0.9775 free energy = -0.659270263261E+03 energy without entropy= -0.659270263261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.3223830E-03 (-0.1716340E-04) number of electron 560.0000022 magnetization augmentation part 34.7915225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.7587 1.9147 0.9975 0.9975 1.2347 0.9780 0.9780 free energy = -0.659270585645E+03 energy without entropy= -0.659270585645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2615826E-03 (-0.6125042E-05) number of electron 560.0000022 magnetization augmentation part 34.7916590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.6467 2.1783 1.2411 1.2411 1.0054 1.0054 0.8967 0.8967 free energy = -0.659270847227E+03 energy without entropy= -0.659270847227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1450306E-03 (-0.2454624E-05) number of electron 560.0000022 magnetization augmentation part 34.7917416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.7310 2.2892 1.4117 1.4117 0.9684 0.9684 0.9066 0.9066 0.7475 free energy = -0.659270992258E+03 energy without entropy= -0.659270992258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1609100E-03 (-0.2075617E-05) number of electron 560.0000022 magnetization augmentation part 34.7917524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 3.2923 2.4781 1.7154 1.4425 1.0224 1.0224 1.0556 1.0556 0.8914 0.6802 free energy = -0.659271153168E+03 energy without entropy= -0.659271153168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1595360E-03 (-0.3287642E-05) number of electron 560.0000022 magnetization augmentation part 34.7918136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 3.6869 2.6650 1.6025 1.6025 1.0093 1.0093 1.1380 1.1380 0.9064 0.9064 0.6397 free energy = -0.659271312704E+03 energy without entropy= -0.659271312704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5221108E-04 (-0.1152766E-05) number of electron 560.0000022 magnetization augmentation part 34.7918136 magnetization free energy = -0.659271364915E+03 energy without entropy= -0.659271364915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.3956 2 -38.6783 3 -38.1080 4 -38.2508 5 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1.376878 4.63334 13.26922 1.90867 0.534263 -0.273817 0.939356 1.53271 8.03771 6.04901 0.122066 -0.058844 -0.092323 7.70470 7.95206 7.15690 0.061376 -0.030975 -0.129915 2.77505 14.18520 6.37726 -0.053161 -0.023535 0.007342 2.82913 1.80037 6.20610 -0.007571 -0.001747 0.116758 6.86889 -0.00991 3.91172 -0.122066 0.058844 0.092323 0.69690 0.07574 2.80383 -0.061376 0.030975 0.129915 5.57247 6.22743 3.75463 0.007571 0.001747 -0.116758 5.62655 9.89820 3.58347 0.053161 0.023535 -0.007342 4.41679 11.97458 8.59256 0.104047 0.400234 0.259226 4.36817 4.05580 8.64489 0.345248 0.160735 0.162986 9.14219 12.01073 8.52653 0.146987 0.225816 0.019955 9.14303 3.97737 8.49089 -0.261548 0.580346 0.174281 7.06163 13.27021 8.40437 0.000306 -0.087502 -0.108783 7.04524 2.73186 8.35350 0.336224 -0.054381 -0.197598 9.17402 14.47160 8.56524 0.425672 0.530408 0.473774 9.14948 1.54059 8.50255 0.173162 -0.680459 0.167566 4.36801 9.54903 8.66271 -0.099827 -0.668035 0.158920 4.40683 6.48389 8.70260 -0.047064 0.331749 0.406555 2.29343 10.76091 8.47798 -0.253960 0.286558 0.436775 2.28637 5.29156 8.42250 -0.746881 0.184445 0.362521 8.63484 13.35007 6.53278 -0.042074 -0.170059 -0.305173 8.54561 2.70884 6.48810 0.042589 -0.234027 -0.492486 3.80560 10.69250 6.58648 0.311381 -0.129018 0.332772 3.95128 5.36315 6.60958 -0.084280 -0.273202 0.748012 1.57151 8.07838 9.01104 0.333247 0.078203 0.141216 1.98238 7.89307 0.55252 0.126767 -0.142127 -0.183095 7.50649 10.76787 5.70682 0.025972 0.012222 0.029459 7.51197 5.27301 5.70774 0.088798 -0.169218 0.041970 1.96781 14.00020 9.27529 0.221296 -0.274243 0.192262 2.10813 2.01916 9.34306 0.232821 -0.030391 0.163569 6.95540 10.02844 9.49820 0.120800 -0.126031 0.315727 6.84091 5.80767 9.42792 -0.067750 -0.241342 -0.080098 0.84579 11.01154 5.98539 0.029009 0.125902 0.070328 0.86842 5.00191 6.02907 -0.097237 -0.022076 -0.026567 2.89398 8.04008 3.21033 -0.167791 0.063959 0.086768 4.03343 3.97200 1.31584 -0.345248 -0.160735 -0.162986 3.98481 12.10882 1.36816 -0.104047 -0.400234 -0.259226 8.86040 4.05043 1.46984 0.261548 -0.580346 -0.174281 8.86125 12.07267 1.43420 -0.146987 -0.225816 -0.019955 1.35636 5.29594 1.60723 -0.336224 0.054381 0.197598 1.33997 10.81319 1.55636 -0.000306 0.087502 0.108783 8.85395 6.48721 1.45818 -0.173162 0.680459 -0.167566 8.82941 9.61180 1.39549 -0.425672 -0.530408 -0.473774 3.99477 1.54391 1.25813 0.047064 -0.331749 -0.406555 4.03359 14.53437 1.29802 0.099827 0.668035 -0.158920 6.11523 2.73624 1.53823 0.746881 -0.184445 -0.362521 6.10817 13.32249 1.48275 0.253960 -0.286558 -0.436775 9.45782 5.31896 3.47262 -0.042589 0.234027 0.492486 9.36859 10.73333 3.42794 0.042074 0.170059 0.305173 4.45033 2.66465 3.35115 0.084280 0.273202 -0.748012 4.59600 13.39090 3.37425 -0.311381 0.129018 -0.332772 6.83009 -0.05058 0.94969 -0.333247 -0.078203 -0.141216 6.41922 0.13473 9.40821 -0.126767 0.142127 0.183095 0.88964 2.75479 4.25299 -0.088798 0.169218 -0.041970 0.89511 13.31553 4.25390 -0.025972 -0.012222 -0.029459 6.29347 6.00864 0.61767 -0.232821 0.030391 -0.163569 6.43380 10.08320 0.68544 -0.221296 0.274243 -0.192262 1.56069 2.22013 0.53280 0.067750 0.241342 0.080098 1.44620 14.05496 0.46253 -0.120800 0.126031 -0.315727 7.53318 3.02589 3.93165 0.097237 0.022076 0.026567 7.55581 13.07186 3.97533 -0.029009 -0.125902 -0.070328 5.50762 -0.01228 6.75040 0.167791 -0.063959 -0.086768 1.52138 8.03579 7.99944 -0.496238 0.050139 -0.224341 0.68355 7.93494 9.35537 -0.332919 -0.169950 0.064396 2.10653 8.00924 1.52035 0.019025 -0.071734 -0.217639 2.84495 8.14176 0.18520 0.076786 0.164947 -0.010058 6.87969 10.45820 4.98643 0.018802 0.005590 0.021444 6.85495 5.58434 5.01026 -0.059400 -0.020193 -0.012257 7.68606 9.97378 6.26733 -0.002349 -0.049436 0.021970 7.70999 6.08778 6.23404 0.025746 0.109791 0.105432 2.52873 14.03581 8.44696 0.007297 0.341011 0.056164 2.46998 2.22361 8.45883 0.010814 -0.070440 0.110300 1.09354 14.44491 9.01164 0.014042 0.197922 -0.014972 1.16470 1.82398 9.15093 0.088749 0.008778 0.088162 7.60685 10.31684 8.83999 0.131471 0.182472 0.006512 7.66368 5.81796 8.88716 0.031866 0.217964 0.025512 6.16059 9.81709 8.97359 0.081957 0.057432 0.127267 6.14793 6.36579 8.96203 0.346755 -0.145528 0.163587 0.92778 10.03055 5.94868 0.011216 -0.221015 -0.066697 0.90794 5.98277 5.97906 0.009415 0.110401 0.033100 1.14873 11.22373 6.89079 0.011806 -0.027690 -0.144085 1.09150 4.80187 6.96383 -0.034369 -0.109841 0.143930 2.54302 8.02696 4.12600 0.025099 0.005544 0.082388 3.87229 8.00090 3.26002 0.015411 -0.075875 -0.027232 6.88023 -0.00799 1.96128 0.496238 -0.050139 0.224341 7.71805 0.09286 0.60536 0.332919 0.169950 -0.064396 6.29507 0.01856 8.44038 -0.019025 0.071734 0.217639 5.55665 -0.11396 9.77552 -0.076786 -0.164947 0.010058 1.54665 2.44346 4.95046 0.059400 0.020193 0.012257 1.52192 13.62520 4.97429 -0.018802 -0.005590 -0.021444 0.69161 1.94002 3.72669 -0.025746 -0.109791 -0.105432 0.71554 14.10962 3.69340 0.002349 0.049436 -0.021970 5.93163 5.80419 1.50189 -0.010814 0.070440 -0.110300 5.87288 10.04759 1.51376 -0.007297 -0.341011 -0.056164 7.23690 6.20382 0.80980 -0.088749 -0.008778 -0.088162 7.30806 9.63849 0.94908 -0.014042 -0.197922 0.014972 0.73792 2.20984 1.07356 -0.031866 -0.217964 -0.025512 0.79475 13.76656 1.12073 -0.131471 -0.182472 -0.006512 2.25367 1.66201 0.99869 -0.346755 0.145528 -0.163587 2.24101 14.26631 0.98714 -0.081957 -0.057432 -0.127267 7.49367 2.04503 3.98166 -0.009415 -0.110401 -0.033100 7.47382 14.05285 4.01204 -0.011216 0.221015 0.066697 7.31011 3.22593 2.99689 0.034369 0.109841 -0.143930 7.25287 12.85967 3.06994 -0.011806 0.027690 0.144085 5.85858 0.00084 5.83473 -0.025099 -0.005544 -0.082388 4.52931 0.02690 6.70071 -0.015411 0.075875 0.027232 ----------------------------------------------------------------------------------- total drift: 0.000036 -0.000043 -0.000061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.9471472731 eV energy without entropy= -668.9471472731 energy(sigma->0) = -668.94714727 d Force = 0.1475250E+00[-0.372E-01, 0.332E+00] d Energy = 0.1481176E+00-0.593E-03 d Force =-0.4101107E+02[-0.406E+02,-0.414E+02] d Ewald =-0.4101980E+02 0.873E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9512356E-01 (-0.6127482E+01) number of electron 560.0000052 magnetization augmentation part 34.8066524 magnetization free energy = -0.659366436267E+03 energy without entropy= -0.659366436267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1322913E+00 (-0.1495891E+00) number of electron 560.0000052 magnetization augmentation part 34.8061708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 free energy = -0.659498727541E+03 energy without entropy= -0.659498727541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1264390E-01 (-0.4137922E-02) number of electron 560.0000052 magnetization augmentation part 34.7993646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0531 1.8114 free energy = -0.659486083645E+03 energy without entropy= -0.659486083645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3275649E-02 (-0.1686372E-02) number of electron 560.0000052 magnetization augmentation part 34.8005024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 2.2027 1.0380 1.0380 free energy = -0.659482807996E+03 energy without entropy= -0.659482807996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1546425E-03 (-0.3557079E-03) number of electron 560.0000052 magnetization augmentation part 34.7991558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 2.4271 1.1100 1.1100 0.8152 free energy = -0.659482962638E+03 energy without entropy= -0.659482962638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2187457E-03 (-0.4779181E-04) number of electron 560.0000052 magnetization augmentation part 34.7989184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 2.5282 1.2548 1.2548 0.9706 0.9706 free energy = -0.659483181384E+03 energy without entropy= -0.659483181384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3543313E-03 (-0.1275581E-04) number of electron 560.0000052 magnetization augmentation part 34.7990890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 2.6442 1.9331 1.1433 0.8837 1.0145 1.0145 free energy = -0.659483535715E+03 energy without entropy= -0.659483535715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4089587E-03 (-0.1666701E-04) number of electron 560.0000052 magnetization augmentation part 34.7990959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 2.7577 1.8923 1.3187 1.0012 1.0012 0.9991 0.8843 free energy = -0.659483944674E+03 energy without entropy= -0.659483944674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3154207E-03 (-0.5500919E-05) number of electron 560.0000052 magnetization augmentation part 34.7988409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 2.8787 2.2797 1.2725 1.2725 0.9385 0.9385 1.0615 1.0615 free energy = -0.659484260095E+03 energy without entropy= -0.659484260095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2534625E-03 (-0.3688784E-05) number of electron 560.0000052 magnetization augmentation part 34.7989509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 3.4939 2.3554 1.4458 1.4458 1.0154 1.0154 0.8370 0.9670 0.9670 free energy = -0.659484513557E+03 energy without entropy= -0.659484513557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2058761E-03 (-0.2691264E-05) number of electron 560.0000052 magnetization augmentation part 34.7989222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 4.3264 2.4627 1.6866 1.4487 1.0780 1.0780 1.0094 1.0094 0.8566 0.8566 free energy = -0.659484719433E+03 energy without entropy= -0.659484719433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1136611E-03 (-0.1758844E-05) number of electron 560.0000052 magnetization augmentation part 34.7988655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 4.6177 2.5311 1.7911 1.7911 1.0216 1.0216 1.0553 1.0553 0.9019 0.9019 0.6200 free energy = -0.659484833095E+03 energy without entropy= -0.659484833095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4497440E-04 (-0.6164954E-06) number of electron 560.0000052 magnetization augmentation part 34.7988655 magnetization free energy = -0.659484878069E+03 energy without entropy= -0.659484878069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4577 2 -38.7616 3 -38.1753 4 -38.3669 5 -38.4577 6 -38.7616 7 -38.3669 8 -38.1753 9 -42.2317 10 -41.8737 11 -44.2407 12 -44.1158 13 -44.8720 14 -44.8720 15 -44.1158 16 -44.2407 17 -97.7114 18 -97.5310 19 -98.5226 20 -98.5799 21 -97.5310 22 -97.7114 23 -98.5799 24 -98.5226 25 -97.4870 26 -96.4164 27 -96.5885 28 -96.1875 29 -97.4870 30 -96.4164 31 -96.1875 32 -96.5885 33 -77.6357 34 -78.5174 35 -77.8021 36 -76.8974 37 -76.9186 38 -77.6505 39 -77.2583 40 -76.8529 41 -78.7931 42 -78.8563 43 -78.6495 44 -77.8281 45 -77.5944 46 -77.4376 47 -77.8688 48 -77.9402 49 -79.9363 50 -76.2798 51 -78.3494 52 -77.9805 53 -78.6281 54 -75.7448 55 -76.6953 56 -79.6737 57 -78.7599 58 -78.3812 59 -78.0151 60 -78.5174 61 -77.6357 62 -76.8974 63 -77.8021 64 -77.6505 65 -76.9186 66 -76.8529 67 -77.2583 68 -78.8563 69 -78.7931 70 -77.8281 71 -78.6495 72 -77.4376 73 -77.5944 74 -77.9402 75 -77.8688 76 -79.9363 77 -76.2798 78 -77.9805 79 -78.3494 80 -75.7448 81 -78.6281 82 -79.6737 83 -76.6953 84 -78.3812 85 -78.7599 86 -78.0151 87 -42.5884 88 -43.8737 89 -40.1109 90 -40.5974 91 -41.5501 92 -41.0945 93 -41.8451 94 -41.4489 95 -41.8245 96 -39.8755 97 -41.4999 98 -39.5754 99 -40.8139 100 -43.0001 101 -40.7534 102 -42.6981 103 -42.1943 104 -42.0386 105 -42.5455 106 -41.7168 107 -41.9943 108 -41.7258 109 -42.5885 110 -43.8737 111 -40.1109 112 -40.5975 113 -41.0945 114 -41.5501 115 -41.4489 116 -41.8451 117 -39.8755 118 -41.8246 119 -39.5754 120 -41.4998 121 -43.0001 122 -40.8139 123 -42.6981 124 -40.7535 125 -42.0386 126 -42.1943 127 -41.7168 128 -42.5454 129 -41.9942 130 -41.7258 E-fermi : -2.3149 XC(G=0): -4.1613 alpha+bet : -3.3226 Fermi energy: -2.3148777148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.4955 2.00000 2 -31.4955 2.00000 3 -31.1730 2.00000 4 -31.1730 2.00000 5 -31.1011 2.00000 6 -31.0963 2.00000 7 -30.9077 2.00000 8 -30.9046 2.00000 9 -27.0092 2.00000 10 -27.0087 2.00000 11 -26.9990 2.00000 12 -26.9985 2.00000 13 -26.2270 2.00000 14 -26.2247 2.00000 15 -26.1457 2.00000 16 -26.1432 2.00000 17 -24.4922 2.00000 18 -24.4922 2.00000 19 -24.2289 2.00000 20 -24.2289 2.00000 21 -23.5393 2.00000 22 -23.5038 2.00000 23 -23.2920 2.00000 24 -23.2917 2.00000 25 -23.1618 2.00000 26 -23.1271 2.00000 27 -23.0142 2.00000 28 -23.0093 2.00000 29 -22.9660 2.00000 30 -22.9612 2.00000 31 -22.9591 2.00000 32 -22.9517 2.00000 33 -22.8449 2.00000 34 -22.8422 2.00000 35 -22.7924 2.00000 36 -22.7905 2.00000 37 -22.7795 2.00000 38 -22.7728 2.00000 39 -22.7243 2.00000 40 -22.7242 2.00000 41 -22.6507 2.00000 42 -22.6491 2.00000 43 -22.6082 2.00000 44 -22.6005 2.00000 45 -22.0985 2.00000 46 -22.0967 2.00000 47 -22.0217 2.00000 48 -22.0205 2.00000 49 -22.0079 2.00000 50 -22.0068 2.00000 51 -21.9295 2.00000 52 -21.9283 2.00000 53 -21.9129 2.00000 54 -21.9111 2.00000 55 -21.7545 2.00000 56 -21.7540 2.00000 57 -21.4367 2.00000 58 -21.4367 2.00000 59 -21.0197 2.00000 60 -21.0197 2.00000 61 -20.4804 2.00000 62 -20.4803 2.00000 63 -17.1579 2.00000 64 -17.1572 2.00000 65 -16.2706 2.00000 66 -16.2699 2.00000 67 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0.064582 0.183457 4.64123 13.27299 1.90985 -0.193456 -0.738263 0.405620 1.54023 8.03679 6.06178 0.113115 -0.048072 -0.137348 7.70710 7.94747 7.15478 0.069771 -0.026431 -0.144639 2.77455 14.17844 6.37987 -0.065438 -0.006627 0.006079 2.83300 1.80154 6.20407 -0.013028 0.001426 0.109401 6.86137 -0.00899 3.89894 -0.113115 0.048072 0.137348 0.69450 0.08033 2.80595 -0.069771 0.026431 0.144639 5.56860 6.22626 3.75665 0.013028 -0.001426 -0.109401 5.62706 9.90496 3.58086 0.065438 0.006627 -0.006079 4.40540 11.98664 8.59237 -0.134978 -0.110310 0.080452 4.35812 4.05070 8.64415 0.535336 0.024161 0.188186 9.13784 12.00334 8.52466 0.043668 0.246309 -0.074796 9.12209 3.98429 8.48652 -0.212007 0.626001 0.151619 7.06522 13.28420 8.39352 -0.444112 -0.177050 0.028137 7.04736 2.72467 8.34407 0.220706 -0.218028 -0.317742 9.18081 14.46394 8.57231 0.231430 0.272362 0.282443 9.16514 1.54752 8.49416 0.041316 -0.544541 0.198281 4.37664 9.54610 8.66242 -0.184649 -0.446457 0.062905 4.41532 6.48094 8.71407 -0.021314 0.238323 0.207175 2.29782 10.75314 8.48264 -0.526596 0.243906 0.414548 2.28465 5.30710 8.42458 0.047491 0.154729 0.104641 8.63448 13.34989 6.53890 0.036802 -0.221905 -0.820653 8.56069 2.70176 6.49134 -0.064103 -0.145502 -1.061028 3.81373 10.69379 6.59184 0.210448 -0.197952 0.000971 3.95242 5.35287 6.62111 0.172568 -0.134071 -0.114094 1.56170 8.08241 9.01005 0.022130 0.060291 -0.054959 1.99294 7.88141 0.53584 0.136983 -0.146696 -0.165093 7.50511 10.76710 5.70812 0.085691 0.009514 0.063850 7.51334 5.27100 5.70924 0.051923 -0.084157 0.041936 1.96700 13.99817 9.27970 0.386473 -0.030929 -0.002497 2.11961 2.00877 9.35189 0.225175 -0.057002 0.193326 6.96724 10.01267 9.50783 0.153106 -0.080303 0.166496 6.84407 5.79922 9.42917 -0.016951 -0.229499 -0.139886 0.84810 11.01075 5.98253 -0.004954 -0.033985 -0.053426 0.86996 5.00062 6.03086 -0.103455 -0.040998 -0.002674 2.89142 8.04304 3.21719 -0.136712 0.056771 -0.009061 4.04348 3.97710 1.31657 -0.535336 -0.024161 -0.188186 3.99620 12.09676 1.36836 0.134978 0.110310 -0.080452 8.88134 4.04351 1.47420 0.212007 -0.626001 -0.151619 8.86559 12.08006 1.43607 -0.043668 -0.246309 0.074796 1.35424 5.30313 1.61665 -0.220706 0.218028 0.317742 1.33639 10.79920 1.56721 0.444112 0.177050 -0.028137 8.83829 6.48028 1.46657 -0.041316 0.544541 -0.198281 8.82262 9.61946 1.38842 -0.231430 -0.272362 -0.282443 3.98629 1.54686 1.24665 0.021314 -0.238323 -0.207175 4.02496 14.53730 1.29830 0.184649 0.446457 -0.062905 6.11695 2.72070 1.53615 -0.047491 -0.154729 -0.104641 6.10378 13.33026 1.47808 0.526596 -0.243906 -0.414548 9.44274 5.32604 3.46938 0.064103 0.145502 1.061028 9.36895 10.73351 3.42182 -0.036802 0.221905 0.820653 4.44918 2.67493 3.33962 -0.172568 0.134071 0.114094 4.58788 13.38961 3.36888 -0.210448 0.197952 -0.000971 6.83991 -0.05461 0.95068 -0.022130 -0.060291 0.054959 6.40867 0.14639 9.42488 -0.136983 0.146696 0.165093 0.88826 2.75680 4.25148 -0.051923 0.084157 -0.041936 0.89649 13.31630 4.25261 -0.085691 -0.009514 -0.063850 6.28199 6.01903 0.60884 -0.225175 0.057002 -0.193326 6.43460 10.08523 0.68102 -0.386473 0.030929 0.002497 1.55753 2.22858 0.53156 0.016951 0.229499 0.139886 1.43436 14.07073 0.45289 -0.153106 0.080303 -0.166496 7.53164 3.02718 3.92987 0.103455 0.040998 0.002674 7.55350 13.07265 3.97819 0.004954 0.033985 0.053426 5.51018 -0.01524 6.74353 0.136712 -0.056771 0.009061 1.49249 8.03767 7.99215 -0.363153 0.060031 0.006324 0.67135 7.92537 9.35214 -0.150652 -0.145884 0.086691 2.10206 8.00562 1.50382 -0.001399 -0.076578 -0.195747 2.85335 8.15315 0.18128 0.096193 0.169291 -0.046003 6.88231 10.45665 4.98601 -0.013122 -0.003349 -0.002194 6.85436 5.58381 5.01162 -0.014652 -0.046106 0.025185 7.68594 9.97221 6.26874 -0.008456 -0.028272 0.007620 7.71179 6.08940 6.23511 0.011077 0.033762 0.066530 2.53136 14.06392 8.45145 -0.016721 0.240144 0.198396 2.47087 2.22150 8.46684 0.055437 -0.046858 0.066746 1.10038 14.45594 9.01308 -0.051059 0.141899 0.062361 1.17254 1.82793 9.16522 0.054980 -0.001024 0.095056 7.60912 10.32801 8.84829 0.064246 0.146315 0.117165 7.67038 5.82635 8.89277 0.000059 0.160942 0.074763 6.16495 9.82410 8.98355 0.095825 0.054113 0.173113 6.15731 6.36728 8.96793 0.293863 -0.144925 0.189507 0.92880 10.02627 5.94745 0.004226 -0.098013 -0.054647 0.90756 5.98174 5.98241 0.010319 0.093523 0.058108 1.14627 11.22306 6.88656 0.037589 -0.009920 -0.043474 1.08322 4.79792 6.96919 -0.015356 -0.068259 0.110281 2.54665 8.02697 4.13294 -0.006662 0.005393 0.160059 3.86994 7.99718 3.26141 0.005296 -0.076803 -0.028405 6.90911 -0.00987 1.96858 0.363153 -0.060031 -0.006324 7.73025 0.10243 0.60859 0.150652 0.145884 -0.086691 6.29954 0.02218 8.45690 0.001399 0.076578 0.195747 5.54825 -0.12535 9.77945 -0.096193 -0.169291 0.046003 1.54724 2.44399 4.94910 0.014652 0.046106 -0.025185 1.51929 13.62675 4.97472 0.013122 0.003349 0.002194 0.68981 1.93840 3.72562 -0.011077 -0.033762 -0.066530 0.71566 14.11119 3.69198 0.008456 0.028272 -0.007620 5.93073 5.80630 1.49388 -0.055437 0.046858 -0.066746 5.87024 10.01948 1.50928 0.016721 -0.240144 -0.198396 7.22906 6.19987 0.79550 -0.054980 0.001024 -0.095056 7.30122 9.62746 0.94765 0.051059 -0.141899 -0.062361 0.73122 2.20145 1.06796 -0.000059 -0.160942 -0.074763 0.79248 13.75539 1.11243 -0.064246 -0.146315 -0.117165 2.24429 1.66052 0.99279 -0.293863 0.144925 -0.189507 2.23665 14.25930 0.97717 -0.095825 -0.054113 -0.173113 7.49404 2.04606 3.97832 -0.010319 -0.093523 -0.058108 7.47280 14.05713 4.01328 -0.004226 0.098013 0.054647 7.31838 3.22988 2.99154 0.015356 0.068259 -0.110281 7.25534 12.86034 3.07416 -0.037589 0.009920 0.043474 5.85495 0.00083 5.82779 0.006662 -0.005393 -0.160059 4.53166 0.03062 6.69932 -0.005296 0.076803 0.028405 ----------------------------------------------------------------------------------- total drift: 0.000031 -0.000015 -0.000060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.1565038283 eV energy without entropy= -669.1565038283 energy(sigma->0) = -669.15650383 d Force = 0.2092414E+00[ 0.101E+00, 0.318E+00] d Energy = 0.2093566E+00-0.115E-03 d Force = 0.2548484E+02[ 0.260E+02, 0.249E+02] d Ewald = 0.2548377E+02 0.106E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.209357 1 .order -0.209241 -0.317567 -0.100916 (g-gl).g = 0.152E+01 g.g = 0.125E+01 gl.gl = 0.150E+01 g(Force) = 0.125E+01 g(Stress)= 0.000E+00 ortho =-0.999E-01 gamma = 1.01690 trial = 0.27564 opt step = 0.40403 (harmonic = 0.40403) maximal distance =0.04233845 next E = -669.179892 (d E = -0.23274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6909113E-03 (-0.1329782E+01) number of electron 560.0000073 magnetization augmentation part 34.8025798 magnetization free energy = -0.659485524006E+03 energy without entropy= -0.659485524006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2788707E-01 (-0.3207384E-01) number of electron 560.0000073 magnetization augmentation part 34.8013335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1243 1.1243 free energy = -0.659513411076E+03 energy without entropy= -0.659513411076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2842439E-02 (-0.8829230E-03) number of electron 560.0000073 magnetization augmentation part 34.8006743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 1.0613 1.8639 free energy = -0.659510568637E+03 energy without entropy= -0.659510568637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8605832E-03 (-0.3792995E-03) number of electron 560.0000073 magnetization augmentation part 34.8012754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 2.2767 1.0369 1.0369 free energy = -0.659509708054E+03 energy without entropy= -0.659509708054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3984814E-04 (-0.8231902E-04) number of electron 560.0000073 magnetization augmentation part 34.8012754 magnetization free energy = -0.659509747902E+03 energy without entropy= -0.659509747902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4747 2 -38.7898 3 -38.1944 4 -38.4074 5 -38.4747 6 -38.7898 7 -38.4074 8 -38.1944 9 -42.2796 10 -41.9061 11 -44.2412 12 -44.1141 13 -44.8491 14 -44.8491 15 -44.1141 16 -44.2412 17 -97.7298 18 -97.5448 19 -98.5327 20 -98.5829 21 -97.5448 22 -97.7298 23 -98.5829 24 -98.5327 25 -97.5209 26 -96.4349 27 -96.6129 28 -96.2152 29 -97.5209 30 -96.4349 31 -96.2152 32 -96.6129 33 -77.6009 34 -78.5361 35 -77.8126 36 -76.8971 37 -76.9602 38 -77.6868 39 -77.2301 40 -76.8367 41 -78.7855 42 -78.8440 43 -78.6933 44 -77.7563 45 -77.6560 46 -77.4871 47 -77.9021 48 -78.0227 49 -79.9101 50 -76.3074 51 -78.3812 52 -78.0027 53 -78.6333 54 -75.7562 55 -76.6966 56 -79.6645 57 -78.8009 58 -78.4021 59 -78.0406 60 -78.5361 61 -77.6009 62 -76.8971 63 -77.8126 64 -77.6868 65 -76.9602 66 -76.8367 67 -77.2301 68 -78.8440 69 -78.7855 70 -77.7563 71 -78.6933 72 -77.4871 73 -77.6560 74 -78.0227 75 -77.9021 76 -79.9101 77 -76.3074 78 -78.0027 79 -78.3812 80 -75.7562 81 -78.6333 82 -79.6645 83 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251208 Edisp (eV): -9.66955 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 105712.85529104271.06311************ -183.77049 -42.66654 555.38844 Hartree114903.67482114180.01335************ -104.80882 -40.72756 445.03242 E(xc) -2507.50230 -2511.73282 -2505.59241 0.39362 -0.87108 1.35761 Local ************************214862.60735 306.17536 45.78129 -991.66276 n-local -666.10195 -672.14042 -681.24383 -0.96808 5.56933 -6.04288 augment 154.19001 167.20378 153.94358 -1.31002 2.24324 0.26236 Kinetic 10189.81734 10383.59469 10160.24372 -16.13018 33.54068 -3.79767 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.76662 -10.79343 -8.27933 -0.16859 0.04978 0.27371 ------------------------------------------------------------------------------------- Total 15.76123 9.14274 14.00867 -0.58721 2.91915 0.81122 in kB 7.12184 4.13122 6.32993 -0.26533 1.31904 0.36656 external pressure = 5.86 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 ----------------------------------------------------------------------------------------------- 0.567E+02 -.182E+02 0.305E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.1793026649 eV energy without entropy= -669.1793026649 energy(sigma->0) = -669.17930266 d Force = 0.2372579E-01[ 0.445E-03, 0.470E-01] d Energy = 0.2279884E-01 0.927E-03 d Force = 0.1225672E+02[ 0.124E+02, 0.121E+02] d Ewald = 0.1225664E+02 0.796E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1584737E+00 (-0.6117345E+01) number of electron 560.0000075 magnetization augmentation part 34.7505021 magnetization free energy = -0.659668181716E+03 energy without entropy= -0.659668181716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1302539E+00 (-0.1498875E+00) number of electron 560.0000075 magnetization augmentation part 34.7825043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.659798435642E+03 energy without entropy= -0.659798435642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1221225E-01 (-0.3850915E-02) number of electron 560.0000075 magnetization augmentation part 34.7606154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6040 1.0461 2.1618 free energy = -0.659786223387E+03 energy without entropy= -0.659786223387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4082134E-02 (-0.3325620E-02) number of electron 560.0000075 magnetization augmentation part 34.7470176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.3522 1.0089 1.0089 free energy = -0.659782141254E+03 energy without entropy= -0.659782141254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4382683E-03 (-0.7503346E-03) number of electron 560.0000075 magnetization augmentation part 34.7511013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.5318 1.0190 1.0190 0.7400 free energy = -0.659782579522E+03 energy without entropy= -0.659782579522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2835175E-03 (-0.1730828E-03) number of electron 560.0000075 magnetization augmentation part 34.7537392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.5323 1.1077 1.1077 0.9478 0.9478 free energy = -0.659782863039E+03 energy without entropy= -0.659782863039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3006758E-03 (-0.2991622E-04) number of electron 560.0000075 magnetization augmentation part 34.7536244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 2.9203 1.6222 0.9940 0.9940 1.1485 0.7806 free energy = -0.659783163715E+03 energy without entropy= -0.659783163715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.4789762E-03 (-0.1559129E-04) number of electron 560.0000075 magnetization augmentation part 34.7537777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.6102 1.8865 1.4066 0.9101 0.9101 0.9573 0.9147 free energy = -0.659783642691E+03 energy without entropy= -0.659783642691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1944587E-03 (-0.7472337E-05) number of electron 560.0000075 magnetization augmentation part 34.7540839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.7350 2.0583 0.9439 0.9439 1.2517 1.2517 0.8592 0.8311 free energy = -0.659783837150E+03 energy without entropy= -0.659783837150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2679931E-03 (-0.5035426E-05) number of electron 560.0000075 magnetization augmentation part 34.7541972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 3.0293 2.3349 1.5347 1.5347 0.9358 0.9358 0.9592 0.9592 0.7279 free energy = -0.659784105143E+03 energy without entropy= -0.659784105143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2397548E-03 (-0.5557633E-05) number of electron 560.0000075 magnetization augmentation part 34.7543507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 3.0986 2.3255 1.7884 0.9415 0.9415 1.2981 1.0854 1.0854 0.8129 0.8129 free energy = -0.659784344898E+03 energy without entropy= -0.659784344898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7450797E-04 (-0.1883240E-05) number of electron 560.0000075 magnetization augmentation part 34.7543507 magnetization free energy = -0.659784419406E+03 energy without entropy= -0.659784419406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4855 2 -38.8230 3 -38.2463 4 -38.4389 5 -38.4855 6 -38.8230 7 -38.4389 8 -38.2463 9 -42.2723 10 -41.8367 11 -44.2448 12 -44.1168 13 -44.7406 14 -44.7406 15 -44.1168 16 -44.2448 17 -97.8210 18 -97.6093 19 -98.5921 20 -98.6139 21 -97.6093 22 -97.8210 23 -98.6139 24 -98.5921 25 -97.5579 26 -96.4529 27 -96.6682 28 -96.2511 29 -97.5579 30 -96.4529 31 -96.2511 32 -96.6682 33 -77.7705 34 -78.5433 35 -77.9463 36 -77.0105 37 -77.0407 38 -77.7850 39 -77.3406 40 -76.9098 41 -78.6988 42 -78.7842 43 -78.6979 44 -77.8501 45 -77.6315 46 -77.3919 47 -78.0245 48 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0.005427 -0.032917 0.045503 7.32944 3.23582 2.98312 0.040634 0.005733 0.064197 7.25789 12.86124 3.07973 -0.052137 0.021706 0.001069 5.85044 0.00074 5.81576 0.016261 -0.002946 -0.145045 4.53478 0.03667 6.69790 0.091694 0.078262 0.035396 ----------------------------------------------------------------------------------- total drift: 0.000010 -0.000027 -0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.4517100539 eV energy without entropy= -669.4517100539 energy(sigma->0) = -669.45171005 d Force = 0.2724131E+00[ 0.176E+00, 0.369E+00] d Energy = 0.2724074E+00 0.568E-05 d Force = 0.9588609E+02[ 0.963E+02, 0.955E+02] d Ewald = 0.9588473E+02 0.135E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.272407 1 .order -0.272413 -0.368932 -0.175894 (g-gl).g = 0.984E+00 g.g = 0.122E+01 gl.gl = 0.125E+01 g(Force) = 0.122E+01 g(Stress)= 0.000E+00 ortho = 0.347E-02 gamma = 0.78488 trial = 0.30132 opt step = 0.57587 (harmonic = 0.57587) maximal distance =0.05568721 next E = -669.531852 (d E = -0.35255) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1030675E-01 (-0.5068144E+01) number of electron 560.0000058 magnetization augmentation part 34.7038313 magnetization free energy = -0.659774038148E+03 energy without entropy= -0.659774038148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1069894E+00 (-0.1241050E+00) number of electron 560.0000058 magnetization augmentation part 34.7346235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 0.9762 free energy = -0.659881027565E+03 energy without entropy= -0.659881027565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1049821E-01 (-0.3226518E-02) number of electron 560.0000058 magnetization augmentation part 34.7144132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 1.0327 2.1161 free energy = -0.659870529356E+03 energy without entropy= -0.659870529356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3538502E-02 (-0.2631680E-02) number of electron 560.0000058 magnetization augmentation part 34.7018801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.3417 0.9854 0.9854 free energy = -0.659866990854E+03 energy without entropy= -0.659866990854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2185464E-03 (-0.5720712E-03) number of electron 560.0000058 magnetization augmentation part 34.7060278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.5064 0.9861 0.9861 0.8258 free energy = -0.659867209401E+03 energy without entropy= -0.659867209401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1552796E-03 (-0.1306523E-03) number of electron 560.0000058 magnetization augmentation part 34.7083851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.5186 1.0825 1.0825 0.9803 0.9803 free energy = -0.659867364680E+03 energy without entropy= -0.659867364680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1947812E-03 (-0.1973834E-04) number of electron 560.0000058 magnetization augmentation part 34.7084456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.8810 1.5736 1.2206 0.9747 0.9747 0.8385 free energy = -0.659867559462E+03 energy without entropy= -0.659867559462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3180902E-03 (-0.1084597E-04) number of electron 560.0000058 magnetization augmentation part 34.7086225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.6674 1.8939 1.3339 0.9269 0.9269 1.0147 0.9010 free energy = -0.659867877552E+03 energy without entropy= -0.659867877552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1412511E-03 (-0.5414901E-05) number of electron 560.0000058 magnetization augmentation part 34.7089036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.7137 2.0066 0.9657 0.9657 1.2472 1.2472 0.8384 0.8384 free energy = -0.659868018803E+03 energy without entropy= -0.659868018803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1547021E-03 (-0.2979859E-05) number of electron 560.0000058 magnetization augmentation part 34.7089602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.7692 2.3369 1.5485 1.4827 0.9387 0.9387 0.9548 0.9548 0.6895 free energy = -0.659868173505E+03 energy without entropy= -0.659868173505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1688762E-03 (-0.3490255E-05) number of electron 560.0000058 magnetization augmentation part 34.7090654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.9327 2.3168 1.9387 0.9565 0.9565 1.1856 1.1856 0.9998 0.7330 0.7330 free energy = -0.659868342381E+03 energy without entropy= -0.659868342381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5994320E-04 (-0.1426520E-05) number of electron 560.0000058 magnetization augmentation part 34.7090654 magnetization free energy = -0.659868402324E+03 energy without entropy= -0.659868402324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4872 2 -38.8455 3 -38.2844 4 -38.4581 5 -38.4872 6 -38.8455 7 -38.4581 8 -38.2844 9 -42.2544 10 -41.7662 11 -44.2445 12 -44.1163 13 -44.6462 14 -44.6462 15 -44.1163 16 -44.2445 17 -97.8962 18 -97.6621 19 -98.6427 20 -98.6379 21 -97.6621 22 -97.8962 23 -98.6379 24 -98.6427 25 -97.5860 26 -96.4643 27 -96.7110 28 -96.2765 29 -97.5860 30 -96.4643 31 -96.2764 32 -96.7110 33 -77.9194 34 -78.5462 35 -78.0614 36 -77.1058 37 -77.1058 38 -77.8707 39 -77.4324 40 -76.9705 41 -78.6181 42 -78.7265 43 -78.6978 44 -77.9304 45 -77.6035 46 -77.3015 47 -78.1318 48 -78.1138 49 -79.8234 50 -76.4518 51 -78.4150 52 -77.9647 53 -78.7131 54 -75.8613 55 -76.7265 56 -79.6464 57 -78.8697 58 -78.4150 59 -78.0885 60 -78.5462 61 -77.9194 62 -77.1058 63 -78.0614 64 -77.8707 65 -77.1058 66 -76.9705 67 -77.4324 68 -78.7265 69 -78.6181 70 -77.9304 71 -78.6978 72 -77.3015 73 -77.6035 74 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2.00000 257 -4.0951 2.00000 258 -4.0942 2.00000 259 -4.0411 2.00000 260 -4.0398 2.00000 261 -3.9977 2.00000 262 -3.9847 2.00000 263 -3.9842 2.00000 264 -3.9493 2.00000 265 -3.8903 2.00000 266 -3.8861 2.00000 267 -3.8399 2.00000 268 -3.8231 2.00000 269 -3.7054 2.00000 270 -3.7006 2.00000 271 -3.6911 2.00000 272 -3.6872 2.00000 273 -3.5517 2.00000 274 -3.5448 2.00000 275 -3.2671 2.00000 276 -3.2663 2.00000 277 -3.0747 2.00000 278 -3.0742 2.00000 279 -2.6751 2.00000 280 -2.6728 2.00000 281 -0.1700 0.00000 282 -0.1182 0.00000 283 0.4610 0.00000 284 0.4772 0.00000 285 0.6666 0.00000 286 0.6906 0.00000 287 1.5749 0.00000 288 1.7156 0.00000 289 1.9556 0.00000 290 2.3014 0.00000 291 2.4453 0.00000 292 2.5033 0.00000 293 2.5633 0.00000 294 2.6306 0.00000 295 2.6515 0.00000 296 2.8265 0.00000 297 2.8996 0.00000 298 2.9458 0.00000 299 2.9722 0.00000 300 2.9981 0.00000 301 3.0468 0.00000 302 3.1122 0.00000 303 3.1463 0.00000 304 3.1578 0.00000 305 3.1866 0.00000 306 3.2557 0.00000 307 3.2902 0.00000 308 3.3754 0.00000 309 3.4131 0.00000 310 3.4947 0.00000 311 3.5147 0.00000 312 3.5684 0.00000 313 3.6034 0.00000 314 3.6474 0.00000 315 3.6892 0.00000 316 3.7261 0.00000 317 3.7901 0.00000 318 3.8125 0.00000 319 3.8254 0.00000 320 3.8722 0.00000 321 3.8917 0.00000 322 3.9512 0.00000 323 4.0076 0.00000 324 4.0498 0.00000 325 4.0568 0.00000 326 4.1205 0.00000 327 4.1257 0.00000 328 4.1842 0.00000 329 4.1939 0.00000 330 4.2116 0.00000 331 4.2470 0.00000 332 4.2498 0.00000 333 4.2804 0.00000 334 4.3029 0.00000 335 4.3158 0.00000 336 4.3343 0.00000 337 4.3653 0.00000 338 4.3972 0.00000 339 4.4099 0.00000 340 4.4259 0.00000 341 4.4468 0.00000 342 4.4797 0.00000 343 4.4878 0.00000 344 4.5327 0.00000 345 4.5388 0.00000 346 4.5706 0.00000 347 4.5722 0.00000 348 4.6242 0.00000 349 4.6671 0.00000 350 4.6850 0.00000 351 4.6997 0.00000 352 4.7492 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.5792 2.00000 2 -31.5792 2.00000 3 -31.2046 2.00000 4 -31.2046 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9.78934 -0.003789 -0.123886 0.074414 1.54833 2.44671 4.94507 -0.127958 0.111345 -0.138071 1.51452 13.63022 4.97597 -0.051667 -0.035859 -0.074114 0.68590 1.93505 3.72201 0.029279 0.165446 0.052873 0.71623 14.11496 3.68901 0.000662 0.016760 0.002346 5.92673 5.81176 1.47572 -0.131309 0.047962 -0.094067 5.86559 9.95507 1.49235 -0.188340 -0.064297 -0.112523 7.21140 6.19169 0.76268 -0.221923 0.012031 -0.174528 7.28908 9.60107 0.94190 -0.191851 0.178826 -0.318516 0.71764 2.18013 1.05345 -0.021103 -0.023423 -0.102256 0.78691 13.72846 1.09005 0.064521 -0.023238 -0.344495 2.21704 1.66143 0.97479 0.031654 -0.028287 -0.105983 2.22445 14.24307 0.95064 -0.136595 0.002617 -0.295607 7.49453 2.04585 3.96934 0.002147 0.099568 -0.079092 7.47062 14.06728 4.01725 0.011412 -0.101507 0.042032 7.33600 3.23956 2.97772 0.069503 -0.033527 0.207450 7.25917 12.86178 3.08302 -0.054815 0.040782 0.006095 5.84788 0.00066 5.80775 0.012175 -0.001413 -0.095334 4.53664 0.04060 6.69719 0.175981 0.078002 0.040751 ----------------------------------------------------------------------------------- total drift: -0.000025 -0.000027 0.000028 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.5336453434 eV energy without entropy= -669.5336453434 energy(sigma->0) = -669.53364534 d Force = 0.8232798E-01[ 0.438E-02, 0.160E+00] d Energy = 0.8193529E-01 0.393E-03 d Force = 0.8807145E+02[ 0.884E+02, 0.877E+02] d Ewald = 0.8807074E+02 0.714E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8739960E-01 (-0.6422667E+01) number of electron 560.0000091 magnetization augmentation part 34.6909065 magnetization free energy = -0.659955741986E+03 energy without entropy= -0.659955741986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1346173E+00 (-0.1596084E+00) number of electron 560.0000091 magnetization augmentation part 34.7233278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 1.0155 free energy = -0.660090359241E+03 energy without entropy= -0.660090359241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1368801E-01 (-0.4835595E-02) number of electron 560.0000091 magnetization augmentation part 34.6974595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 1.0623 1.8842 free energy = -0.660076671227E+03 energy without entropy= -0.660076671227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3515827E-02 (-0.2883917E-02) number of electron 560.0000091 magnetization augmentation part 34.6891242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 2.3003 1.0020 1.0020 free energy = -0.660073155400E+03 energy without entropy= -0.660073155400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6004906E-04 (-0.6162156E-03) number of electron 560.0000091 magnetization augmentation part 34.6934084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.5043 1.0878 1.0878 0.8506 free energy = -0.660073215449E+03 energy without entropy= -0.660073215449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2087253E-03 (-0.1068290E-03) number of electron 560.0000091 magnetization augmentation part 34.6939144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.5667 1.2246 1.2246 0.9492 0.9492 free energy = -0.660073424174E+03 energy without entropy= -0.660073424174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1586949E-03 (-0.1223246E-04) number of electron 560.0000091 magnetization augmentation part 34.6945661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.7778 1.9773 1.1407 0.9259 0.9961 0.9961 free energy = -0.660073582869E+03 energy without entropy= -0.660073582869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2047165E-03 (-0.1234071E-04) number of electron 560.0000091 magnetization augmentation part 34.6945581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 2.6543 1.8683 1.3944 0.9885 0.9885 1.0477 1.0477 free energy = -0.660073787586E+03 energy without entropy= -0.660073787586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8156355E-04 (-0.2390924E-05) number of electron 560.0000091 magnetization augmentation part 34.6945581 magnetization free energy = -0.660073869149E+03 energy without entropy= -0.660073869149E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5118 2 -38.8452 3 -38.2518 4 -38.4295 5 -38.5118 6 -38.8452 7 -38.4295 8 -38.2518 9 -42.2491 10 -41.8073 11 -44.1938 12 -44.1011 13 -44.7428 14 -44.7428 15 -44.1011 16 -44.1938 17 -97.9223 18 -97.6900 19 -98.6794 20 -98.6798 21 -97.6900 22 -97.9223 23 -98.6798 24 -98.6794 25 -97.5873 26 -96.4734 27 -96.6967 28 -96.2720 29 -97.5873 30 -96.4734 31 -96.2720 32 -96.6967 33 -77.8860 34 -78.6075 35 -78.0527 36 -77.0952 37 -77.1083 38 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120 -41.5608 121 -43.0198 122 -40.8845 123 -42.7530 124 -40.7831 125 -42.0710 126 -42.2925 127 -41.8190 128 -42.7099 129 -42.0049 130 -41.7589 E-fermi : -2.4014 XC(G=0): -4.1368 alpha+bet : -3.3226 Fermi energy: -2.4014446272 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.5792 2.00000 2 -31.5792 2.00000 3 -31.2297 2.00000 4 -31.2297 2.00000 5 -31.1651 2.00000 6 -31.1598 2.00000 7 -30.9870 2.00000 8 -30.9839 2.00000 9 -27.0153 2.00000 10 -27.0148 2.00000 11 -26.9945 2.00000 12 -26.9940 2.00000 13 -26.2489 2.00000 14 -26.2466 2.00000 15 -26.0676 2.00000 16 -26.0652 2.00000 17 -24.4486 2.00000 18 -24.4486 2.00000 19 -24.2637 2.00000 20 -24.2637 2.00000 21 -23.6480 2.00000 22 -23.6140 2.00000 23 -23.4214 2.00000 24 -23.4214 2.00000 25 -23.2335 2.00000 26 -23.2092 2.00000 27 -23.0598 2.00000 28 -23.0468 2.00000 29 -23.0167 2.00000 30 -23.0117 2.00000 31 -22.9839 2.00000 32 -22.9817 2.00000 33 -22.9423 2.00000 34 -22.9395 2.00000 35 -22.8148 2.00000 36 -22.8123 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-.854E+02 0.402E+01 0.717E+02 0.805E+01 -.595E+00 -.768E-01 -.212E-03 0.128E-03 -.230E-03 ----------------------------------------------------------------------------------------------- -.395E-04 -.427E-04 0.776E-04 -.128E-12 -.481E-12 0.111E-11 0.124E-13 0.159E-13 -.372E-13 0.564E-07 -.772E-06 -.727E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37510 7.98413 3.65927 -0.137961 0.069665 0.074614 4.81390 8.05712 6.02786 0.104545 0.026383 0.072021 5.65767 12.98872 6.19753 -0.136744 -0.005683 -0.128713 5.64773 3.03187 5.99717 -0.070952 0.027618 -0.179832 0.02650 0.04367 6.30145 0.137961 -0.069665 -0.074614 3.58770 -0.02932 3.93287 -0.104545 -0.026383 -0.072021 2.75387 4.99593 3.96355 0.070952 -0.027618 0.179832 2.74393 11.09468 3.76319 0.136744 0.005683 0.128713 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.27012 4.10560 0.64705 -0.142610 0.030949 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-0.199859 0.033337 -0.220165 2.03385 7.84000 0.47888 0.230610 -0.104296 -0.091985 7.50569 10.76435 5.71560 -0.001826 -0.026185 0.007006 7.51679 5.26668 5.71668 -0.060309 0.002347 0.055124 1.98458 14.00457 9.28719 -0.052602 0.428144 0.079026 2.16034 1.97540 9.38657 0.019168 0.007298 -0.017298 7.01180 9.96633 9.53532 0.008401 -0.035946 0.012715 6.85784 5.76074 9.42445 -0.020797 -0.127722 -0.018778 0.85390 11.00007 5.96850 0.016115 -0.017546 0.038387 0.86982 4.99591 6.04212 -0.080241 0.065503 0.075994 2.88019 8.05541 3.23528 -0.059343 0.069233 0.112459 4.04476 3.98983 1.31010 0.109342 -0.241134 -0.058327 4.03522 12.06895 1.36467 -0.011720 0.149793 -0.070378 8.94990 3.99130 1.47771 0.047409 0.285247 0.152222 8.87853 12.08898 1.44613 0.009591 -0.166367 0.003266 1.34456 5.34138 1.66160 -0.041887 0.197969 0.163120 1.35235 10.77173 1.59290 -0.329241 0.191385 -0.070027 8.79852 6.47678 1.47826 0.083636 -0.165589 -0.206510 8.79902 9.63628 1.35993 0.174973 0.007160 0.074398 3.96639 1.55059 1.21319 0.220563 0.104143 0.161097 4.01609 14.54828 1.30421 0.297022 -0.396260 0.127432 6.10646 2.67023 1.52951 0.262894 0.055861 -0.178243 6.11680 13.33953 1.44917 -0.261635 -0.006542 0.230273 9.40653 5.35088 3.50970 0.021353 -0.019763 -0.321038 9.36541 10.74507 3.44496 -0.066854 -0.075111 -0.408419 4.42983 2.70693 3.33732 -0.014686 -0.057476 -0.469091 4.55626 13.39646 3.36777 0.044634 -0.015585 -0.167683 6.88674 -0.06695 0.96339 0.199859 -0.033337 0.220165 6.36776 0.18780 9.48184 -0.230610 0.104296 0.091985 0.88481 2.76112 4.24405 0.060309 -0.002347 -0.055124 0.89591 13.31905 4.24512 0.001826 0.026185 -0.007006 6.24126 6.05240 0.57415 -0.019168 -0.007298 0.017298 6.41702 10.07883 0.67353 0.052602 -0.428144 -0.079026 1.54376 2.26706 0.53628 0.020797 0.127722 0.018778 1.38981 14.11707 0.42540 -0.008401 0.035946 -0.012715 7.53178 3.03189 3.91861 0.080241 -0.065503 -0.075994 7.54770 13.08333 3.99222 -0.016115 0.017546 -0.038387 5.52141 -0.02761 6.72545 0.059343 -0.069233 -0.112459 1.39581 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4.78512 6.98479 -0.031894 0.000890 0.010238 2.55605 8.02724 4.16255 0.023498 0.003496 -0.024054 3.86010 7.98197 3.26353 -0.100577 -0.082933 -0.038919 7.00579 -0.01983 1.98011 0.085729 -0.100126 -0.119230 7.76285 0.13632 0.61242 0.178939 0.158695 -0.290486 6.31368 0.03747 8.51409 0.052266 0.112526 0.133116 5.52007 -0.16716 9.79443 -0.037910 -0.135278 0.100801 1.54651 2.44980 4.94109 -0.065920 0.072429 -0.083480 1.51196 13.63090 4.97520 -0.037189 -0.033947 -0.067487 0.68495 1.93667 3.72146 0.011943 0.066083 -0.011277 0.71649 14.11668 3.68795 -0.008774 0.029030 -0.009984 5.92279 5.81470 1.46730 -0.142387 0.066336 -0.125708 5.86074 9.92975 1.48342 -0.294191 -0.045398 0.021434 7.20098 6.18890 0.74733 -0.144132 0.039295 -0.177675 7.28156 9.59412 0.93402 -0.170698 0.159411 -0.320046 0.71234 2.17150 1.04607 -0.181985 0.041902 -0.010626 0.78589 13.71780 1.07539 -0.126943 -0.145069 -0.134503 2.20679 1.66170 0.96578 -0.016269 0.032257 -0.155656 2.21730 14.23700 0.93523 -0.121735 0.008105 -0.258023 7.49472 2.04724 3.96448 -0.008790 0.070867 -0.097283 7.47001 14.06938 4.01958 -0.003249 0.056198 0.045313 7.34370 3.24268 2.97594 0.031894 -0.000890 -0.010238 7.25949 12.86301 3.08637 -0.023947 0.081873 0.118434 5.84555 0.00056 5.79818 -0.023498 -0.003496 0.024054 4.54150 0.04583 6.69719 0.100577 0.082933 0.038919 ----------------------------------------------------------------------------------- total drift: -0.000039 -0.000043 0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.7374822592 eV energy without entropy= -669.7374822592 energy(sigma->0) = -669.73748226 d Force = 0.2046638E+00[ 0.884E-01, 0.321E+00] d Energy = 0.2038369E+00 0.827E-03 d Force = 0.7542305E+02[ 0.757E+02, 0.751E+02] d Ewald = 0.7542475E+02-0.170E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.203837 1 .order -0.204664 -0.320928 -0.088400 (g-gl).g = 0.932E+00 g.g = 0.889E+00 gl.gl = 0.122E+01 g(Force) = 0.889E+00 g(Stress)= 0.000E+00 ortho = 0.160E-01 gamma = 0.76299 trial = 0.35623 opt step = 0.49580 (harmonic = 0.49166) maximal distance =0.03832546 next E = -669.754750 (d E = -0.22111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2061269E-03 (-0.9859540E+00) number of electron 560.0000089 magnetization augmentation part 34.6862075 magnetization free energy = -0.660073993713E+03 energy without entropy= -0.660073993713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2020030E-01 (-0.2410411E-01) number of electron 560.0000089 magnetization augmentation part 34.6967333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.660094194008E+03 energy without entropy= -0.660094194008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2153970E-02 (-0.7130745E-03) number of electron 560.0000089 magnetization augmentation part 34.6887397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 1.0420 1.9152 free energy = -0.660092040039E+03 energy without entropy= -0.660092040039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4799032E-03 (-0.4230814E-03) number of electron 560.0000089 magnetization augmentation part 34.6858487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.2654 0.9900 0.9900 free energy = -0.660091560136E+03 energy without entropy= -0.660091560136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4502390E-04 (-0.8711763E-04) number of electron 560.0000089 magnetization augmentation part 34.6858487 magnetization free energy = -0.660091605159E+03 energy without entropy= -0.660091605159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5209 2 -38.8459 3 -38.2407 4 -38.4199 5 -38.5209 6 -38.8459 7 -38.4199 8 -38.2407 9 -42.2477 10 -41.8234 11 -44.1750 12 -44.0950 13 -44.7791 14 -44.7791 15 -44.0950 16 -44.1750 17 -97.9335 18 -97.7032 19 -98.6955 20 -98.6979 21 -97.7032 22 -97.9335 23 -98.6979 24 -98.6955 25 -97.5876 26 -96.4770 27 -96.6916 28 -96.2710 29 -97.5876 30 -96.4770 31 -96.2710 32 -96.6916 33 -77.8725 34 -78.6321 35 -78.0497 36 -77.0894 37 -77.1096 38 -77.6855 39 -77.5288 40 -77.1182 41 -78.8359 42 -78.8451 43 -78.7665 44 -78.0863 45 -77.6197 46 -77.4373 47 -78.0484 48 -77.9389 49 -79.8829 50 -76.4762 51 -78.4034 52 -77.9883 53 -78.7297 54 -75.9380 55 -76.7907 56 -79.6513 57 -78.8875 58 -78.4627 59 -78.0513 60 -78.6321 61 -77.8725 62 -77.0894 63 -78.0497 64 -77.6855 65 -77.1096 66 -77.1182 67 -77.5288 68 -78.8451 69 -78.8359 70 -78.0863 71 -78.7665 72 -77.4373 73 -77.6197 74 -77.9389 75 -78.0484 76 -79.8829 77 -76.4762 78 -77.9883 79 -78.4034 80 -75.9380 81 -78.7297 82 -79.6513 83 -76.7907 84 -78.4627 85 -78.8875 86 -78.0513 87 -42.5490 88 -43.8904 89 -40.3047 90 -40.7314 91 -41.6039 92 -41.1478 93 -41.9062 94 -41.4211 95 -42.0705 96 -40.0210 97 -41.5845 98 -39.7518 99 -40.9224 100 -43.0334 101 -40.8121 102 -42.7572 103 -42.3148 104 -42.0844 105 -42.7115 106 -41.8616 107 -41.9836 108 -41.7602 109 -42.5491 110 -43.8904 111 -40.3046 112 -40.7315 113 -41.1478 114 -41.6039 115 -41.4211 116 -41.9061 117 -40.0210 118 -42.0705 119 -39.7518 120 -41.5844 121 -43.0334 122 -40.9224 123 -42.7572 124 -40.8121 125 -42.0845 126 -42.3148 127 -41.8616 128 -42.7114 129 -41.9837 130 -41.7602 E-fermi : -2.4098 XC(G=0): -4.1345 alpha+bet : -3.3226 Fermi energy: -2.4098226148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.5800 2.00000 2 -31.5800 2.00000 3 -31.2391 2.00000 4 -31.2390 2.00000 5 -31.1558 2.00000 6 -31.1504 2.00000 7 -30.9763 2.00000 8 -30.9731 2.00000 9 -27.0184 2.00000 10 -27.0179 2.00000 11 -26.9872 2.00000 12 -26.9867 2.00000 13 -26.2424 2.00000 14 -26.2401 2.00000 15 -26.0452 2.00000 16 -26.0425 2.00000 17 -24.4911 2.00000 18 -24.4911 2.00000 19 -24.2702 2.00000 20 -24.2701 2.00000 21 -23.6558 2.00000 22 -23.6222 2.00000 23 -23.4362 2.00000 24 -23.4362 2.00000 25 -23.2647 2.00000 26 -23.2435 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0.194E+01 0.761E+01 0.364E-03 0.683E-03 -.105E-02 -.231E+02 -.713E+00 0.309E+02 0.259E+02 0.917E+00 -.381E+02 -.285E+01 -.211E+00 0.731E+01 0.107E-02 0.117E-03 -.144E-02 0.774E+02 -.359E+01 -.717E+02 -.854E+02 0.431E+01 0.719E+02 0.806E+01 -.627E+00 -.918E-01 -.985E-03 0.284E-03 -.391E-03 ----------------------------------------------------------------------------------------------- -.295E-04 -.268E-04 0.117E-03 -.227E-12 0.355E-13 -.428E-11 0.124E-13 0.192E-13 -.123E-13 -.677E-07 -.299E-05 -.138E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37293 7.98396 3.65618 -0.143055 0.079981 0.084433 4.81785 8.05867 6.02735 0.102158 0.021622 0.061629 5.65625 12.98910 6.19817 -0.138762 -0.008156 -0.130933 5.64680 3.03144 5.99293 -0.070050 0.031123 -0.174758 0.02867 0.04384 6.30454 0.143055 -0.079981 -0.084433 3.58375 -0.03087 3.93337 -0.102158 -0.021622 -0.061629 2.75480 4.99636 3.96780 0.070050 -0.031123 0.174758 2.74535 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-0.242353 0.066042 0.022566 0.78549 13.71363 1.06965 -0.197860 -0.194270 -0.057423 2.20277 1.66181 0.96224 -0.035435 0.059212 -0.176095 2.21449 14.23463 0.92919 -0.118879 0.009737 -0.247162 7.49479 2.04778 3.96258 -0.012989 0.060058 -0.104536 7.46978 14.07020 4.02049 -0.009030 0.119904 0.046343 7.34671 3.24390 2.97524 0.017233 0.012688 -0.098824 7.25962 12.86350 3.08768 -0.011995 0.098491 0.162519 5.84464 0.00052 5.79443 -0.036639 -0.004405 0.070030 4.54340 0.04788 6.69720 0.072018 0.085018 0.038339 ----------------------------------------------------------------------------------- total drift: -0.000030 -0.000030 0.000103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.7544047625 eV energy without entropy= -669.7544047625 energy(sigma->0) = -669.75440476 d Force = 0.1733240E-01[ 0.291E-04, 0.346E-01] d Energy = 0.1692250E-01 0.410E-03 d Force = 0.2972416E+02[ 0.298E+02, 0.297E+02] d Ewald = 0.2972428E+02-0.118E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6206002E-01 (-0.5505430E+01) number of electron 560.0000071 magnetization augmentation part 34.7307759 magnetization free energy = -0.660153620151E+03 energy without entropy= -0.660153620151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1157860E+00 (-0.1365710E+00) number of electron 560.0000071 magnetization augmentation part 34.7300135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 free energy = -0.660269406167E+03 energy without entropy= -0.660269406167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1124295E-01 (-0.4063166E-02) number of electron 560.0000071 magnetization augmentation part 34.7235142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 1.0515 1.8173 free energy = -0.660258163215E+03 energy without entropy= -0.660258163215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1874084E-02 (-0.1568762E-02) number of electron 560.0000071 magnetization augmentation part 34.7262245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 2.1294 1.0409 1.0409 free energy = -0.660256289131E+03 energy without entropy= -0.660256289131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1539844E-03 (-0.2880732E-03) number of electron 560.0000071 magnetization augmentation part 34.7249474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.4128 1.1384 1.1384 0.8237 free energy = -0.660256443116E+03 energy without entropy= -0.660256443116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2307696E-03 (-0.4607706E-04) number of electron 560.0000071 magnetization augmentation part 34.7241052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.5466 1.2421 1.2421 0.9834 0.9834 free energy = -0.660256673885E+03 energy without entropy= -0.660256673885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2183259E-03 (-0.8227839E-05) number of electron 560.0000071 magnetization augmentation part 34.7241369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 2.6610 1.9435 1.1218 0.8865 1.0293 1.0293 free energy = -0.660256892211E+03 energy without entropy= -0.660256892211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2223599E-03 (-0.7876719E-05) number of electron 560.0000071 magnetization augmentation part 34.7241657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.6310 1.9081 1.3892 1.0198 0.9048 1.0212 1.0212 free energy = -0.660257114571E+03 energy without entropy= -0.660257114571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1291160E-03 (-0.2288605E-05) number of electron 560.0000071 magnetization augmentation part 34.7240514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 2.4874 2.2796 1.2510 1.2510 0.9319 0.9319 1.0603 1.0603 free energy = -0.660257243687E+03 energy without entropy= -0.660257243687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1184237E-03 (-0.1626393E-05) number of electron 560.0000071 magnetization augmentation part 34.7240436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.6157 2.6157 1.4781 1.4781 1.0737 1.0737 0.9747 0.9747 0.8029 free energy = -0.660257362111E+03 energy without entropy= -0.660257362111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1092809E-03 (-0.1694314E-05) number of electron 560.0000071 magnetization augmentation part 34.7240263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 3.2566 2.5765 1.8494 1.1408 1.1408 1.2146 0.9972 0.9972 0.8582 0.8582 free energy = -0.660257471392E+03 energy without entropy= -0.660257471392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5684803E-04 (-0.9658487E-06) number of electron 560.0000071 magnetization augmentation part 34.7240263 magnetization free energy = -0.660257528240E+03 energy without entropy= -0.660257528240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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0.019 -0.032 0.001 -0.001 0.000 0.000 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251250 Edisp (eV): -9.66183 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 105459.97106104186.21179************ -267.40769 22.17995 467.31499 Hartree114629.82423113940.23306************ -163.70354 3.99675 380.61363 E(xc) -2506.64568 -2510.07886 -2504.41851 0.43427 -0.87843 1.15467 Local ************************214609.53326 452.17835 -72.09420 -841.13484 n-local -665.58346 -669.94175 -684.27128 -3.09076 7.75995 -5.84243 augment 154.13062 165.22103 153.82063 -1.53552 2.71308 0.39491 Kinetic 10194.49020 10352.26724 10166.63364 -17.30277 36.21292 -0.66471 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.73224 -10.54618 -8.24343 -0.42575 0.19189 0.21384 ------------------------------------------------------------------------------------- Total 14.91848 3.07208 7.66811 -0.85340 0.08191 2.05007 in kB 6.74104 1.38814 3.46490 -0.38562 0.03701 0.92634 external pressure = 3.86 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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----------------------------------------------------------------------------------- 8.36546 7.98506 3.65086 -0.140594 0.085073 0.067281 4.82856 8.06253 6.02737 0.094224 0.033955 0.046366 5.65051 12.98979 6.19716 -0.141532 -0.008212 -0.130934 5.64342 3.03105 5.98021 -0.054085 0.008653 -0.147620 0.03614 0.04274 6.30986 0.140594 -0.085073 -0.067281 3.57304 -0.03473 3.93336 -0.094224 -0.033955 -0.046366 2.75818 4.99675 3.98051 0.054085 -0.008653 0.147620 2.75109 11.09361 3.76357 0.141532 0.008212 0.130934 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.27817 4.10998 0.66457 -0.487610 0.329521 0.006938 1.29720 12.21725 9.16233 -0.045412 0.265725 0.055804 4.99795 0.01685 0.76445 0.274345 0.100229 0.103948 3.40365 8.01095 9.19628 -0.274345 -0.100229 -0.103948 7.10440 11.86615 0.79839 0.045412 -0.265725 -0.055804 6.12343 3.91782 9.29615 0.487610 -0.329521 -0.006938 8.44834 13.31168 8.01345 0.289861 -0.082625 0.168652 8.56197 2.75356 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-0.146463 0.115750 1.54345 2.45475 4.93492 0.040405 0.006582 0.025322 1.50814 13.63114 4.97302 0.014952 -0.013530 -0.017708 0.68384 1.93920 3.72007 -0.011097 -0.054186 -0.084140 0.71657 14.11950 3.68634 -0.020488 0.034242 -0.022940 5.91509 5.81979 1.45405 -0.165301 0.055005 -0.072516 5.84839 9.89698 1.47346 -0.220594 -0.013384 -0.027500 7.18566 6.18629 0.72458 0.049490 0.074471 -0.136264 7.26906 9.58813 0.91812 0.097682 -0.049443 -0.209591 0.70115 2.16181 1.03716 -0.131458 0.132083 -0.040396 0.78093 13.70072 1.05578 -0.161055 -0.184604 -0.088636 2.19315 1.66314 0.95110 0.001425 0.044512 -0.168059 2.20605 14.22950 0.91115 0.080913 0.029330 -0.103046 7.49472 2.05011 3.95640 -0.019534 -0.070125 -0.112150 7.46908 14.07426 4.02338 -0.013888 0.122426 0.040471 7.35375 3.24687 2.97185 -0.033806 0.007611 -0.225300 7.25968 12.86640 3.09363 -0.051583 0.071755 0.016580 5.84193 0.00035 5.78737 -0.002685 -0.000960 -0.016913 4.54898 0.05403 6.69791 0.044229 0.085309 0.037050 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000003 0.000162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.9193532470 eV energy without entropy= -669.9193532470 energy(sigma->0) = -669.91935325 d Force = 0.1645070E+00[ 0.577E-01, 0.271E+00] d Energy = 0.1649485E+00-0.441E-03 d Force =-0.1045907E+02[-0.101E+02,-0.108E+02] d Ewald =-0.1045950E+02 0.429E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.164948 1 .order -0.164507 -0.271317 -0.057697 (g-gl).g = 0.720E+00 g.g = 0.706E+00 gl.gl = 0.889E+00 g(Force) = 0.706E+00 g(Stress)= 0.000E+00 ortho = 0.208E-03 gamma = 0.81000 trial = 0.38414 opt step = 0.48790 (harmonic = 0.48790) maximal distance =0.03270563 next E = -669.926703 (d E = -0.17230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1025391E-02 (-0.4019387E+00) number of electron 560.0000069 magnetization augmentation part 34.7343092 magnetization free energy = -0.660258496782E+03 energy without entropy= -0.660258496782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8236113E-02 (-0.9882486E-02) number of electron 560.0000069 magnetization augmentation part 34.7328955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 free energy = -0.660266732895E+03 energy without entropy= -0.660266732895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8377519E-03 (-0.2830013E-03) number of electron 560.0000069 magnetization augmentation part 34.7329304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 1.0668 1.8545 free energy = -0.660265895143E+03 energy without entropy= -0.660265895143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1717922E-03 (-0.1242271E-03) number of electron 560.0000069 magnetization augmentation part 34.7337073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 2.2330 1.0559 1.0559 free energy = -0.660265723351E+03 energy without entropy= -0.660265723351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4373731E-05 (-0.2357327E-04) number of electron 560.0000069 magnetization augmentation part 34.7337073 magnetization free energy = -0.660265727725E+03 energy without entropy= -0.660265727725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5585 2 -38.9207 3 -38.2832 4 -38.5070 5 -38.5585 6 -38.9207 7 -38.5070 8 -38.2832 9 -42.3473 10 -41.9420 11 -44.1706 12 -44.0599 13 -44.8630 14 -44.8630 15 -44.0599 16 -44.1706 17 -97.9237 18 -97.7161 19 -98.7056 20 -98.7383 21 -97.7161 22 -97.9237 23 -98.7383 24 -98.7056 25 -97.6160 26 -96.5371 27 -96.7253 28 -96.3287 29 -97.6160 30 -96.5371 31 -96.3287 32 -96.7253 33 -77.8494 34 -78.6846 35 -77.9103 36 -77.1767 37 -77.1969 38 -77.5823 39 -77.4508 40 -77.0328 41 -78.9265 42 -78.9044 43 -78.7624 44 -77.9106 45 -77.7497 46 -77.6048 47 -78.0537 48 -78.1678 49 -79.9256 50 -76.5060 51 -78.4625 52 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----------------------------------------------------------------------------------------------- 0.556E-05 -.350E-05 0.133E-03 -.171E-12 -.520E-12 0.639E-12 0.355E-14 0.988E-14 0.139E-13 -.510E-06 -.397E-06 0.131E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36344 7.98536 3.64942 -0.138524 0.085502 0.063156 4.83145 8.06357 6.02737 0.092712 0.037727 0.041677 5.64896 12.98998 6.19689 -0.142011 -0.009485 -0.130529 5.64250 3.03095 5.97678 -0.045525 0.005109 -0.141506 0.03816 0.04244 6.31130 0.138524 -0.085502 -0.063156 3.57015 -0.03577 3.93336 -0.092712 -0.037727 -0.041677 2.75910 4.99685 3.98394 0.045525 -0.005109 0.141506 2.75264 11.09342 3.76384 0.142011 0.009485 0.130529 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.27921 4.11098 0.66777 -0.539379 0.384047 0.018110 1.29900 12.21745 9.15733 -0.068229 0.320600 0.063635 5.00227 0.01763 0.77009 0.269171 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0.038855 7.35565 3.24767 2.97094 -0.047511 0.006020 -0.258699 7.25970 12.86719 3.09523 -0.062176 0.064448 -0.023326 5.84120 0.00030 5.78546 0.006552 0.000246 -0.040624 4.55049 0.05569 6.69810 0.038302 0.085490 0.036734 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000004 0.000146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.9272344787 eV energy without entropy= -669.9272344787 energy(sigma->0) = -669.92723448 d Force = 0.7990620E-02[ 0.398E-03, 0.156E-01] d Energy = 0.7881232E-02 0.109E-03 d Force =-0.2710470E+01[-0.269E+01,-0.273E+01] d Ewald =-0.2710477E+01 0.735E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1105876E+00 (-0.4540091E+01) number of electron 560.0000064 magnetization augmentation part 34.7709729 magnetization free energy = -0.660376310971E+03 energy without entropy= -0.660376310971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8831039E-01 (-0.1041466E+00) number of electron 560.0000064 magnetization augmentation part 34.7566971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 1.0253 free energy = -0.660464621361E+03 energy without entropy= -0.660464621361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7684569E-02 (-0.2995177E-02) number of electron 560.0000064 magnetization augmentation part 34.7600400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 1.0265 1.9435 free energy = -0.660456936793E+03 energy without entropy= -0.660456936793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1521541E-02 (-0.1894689E-02) number of electron 560.0000064 magnetization augmentation part 34.7667042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.2003 0.9722 0.9722 free energy = -0.660455415251E+03 energy without entropy= -0.660455415251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3296411E-04 (-0.3259143E-03) number of electron 560.0000064 magnetization augmentation part 34.7635030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.3677 1.0852 1.0852 0.7813 free energy = -0.660455448216E+03 energy without entropy= -0.660455448216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1944507E-03 (-0.1004308E-03) number of electron 560.0000064 magnetization augmentation part 34.7615778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.5187 1.1088 1.1088 0.9444 0.9444 free energy = -0.660455642666E+03 energy without entropy= -0.660455642666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1375030E-03 (-0.1368038E-04) number of electron 560.0000064 magnetization augmentation part 34.7619139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.5408 1.7300 1.0011 1.0011 1.0633 0.8086 free energy = -0.660455780169E+03 energy without entropy= -0.660455780169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1960395E-03 (-0.8121414E-05) number of electron 560.0000064 magnetization augmentation part 34.7619536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.5534 1.9592 1.2250 0.9674 0.9674 0.9488 0.9488 free energy = -0.660455976209E+03 energy without entropy= -0.660455976209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1285709E-03 (-0.2243837E-05) number of electron 560.0000064 magnetization augmentation part 34.7619578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 2.3936 2.3936 1.0059 1.0059 1.2154 1.2154 0.8647 0.8647 free energy = -0.660456104780E+03 energy without entropy= -0.660456104780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1048937E-03 (-0.1750294E-05) number of electron 560.0000064 magnetization augmentation part 34.7619477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.4948 2.4948 1.4009 1.4009 0.9711 0.9711 0.9723 0.8242 0.7776 free energy = -0.660456209673E+03 energy without entropy= -0.660456209673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8494986E-04 (-0.9570366E-06) number of electron 560.0000064 magnetization augmentation part 34.7619477 magnetization free energy = -0.660456294623E+03 energy without entropy= -0.660456294623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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0.019 -0.032 0.001 -0.000 0.000 0.000 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251241 Edisp (eV): -9.65471 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 105437.42394104194.88431************ -252.78898 23.45340 431.43887 Hartree114606.71416113923.09677************ -160.27284 0.57665 361.94532 E(xc) -2507.41971 -2510.65648 -2505.15357 0.48963 -0.89976 1.06865 Local ************************214539.79549 436.37428 -70.78224 -788.55191 n-local -666.39355 -670.89137 -684.22595 -2.75902 8.37849 -6.27910 augment 154.58613 165.25479 154.33418 -1.63403 2.84810 0.49154 Kinetic 10200.83100 10351.85334 10172.94064 -19.79454 36.89792 2.05488 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.74235 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----------------------------------------------------------------------------------- total drift: 0.000002 0.000033 0.000108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.1110004734 eV energy without entropy= -670.1110004734 energy(sigma->0) = -670.11100047 d Force = 0.1838957E+00[ 0.134E+00, 0.234E+00] d Energy = 0.1837660E+00 0.130E-03 d Force =-0.1068931E+02[-0.104E+02,-0.110E+02] d Ewald =-0.1068940E+02 0.911E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.183766 1 .order -0.183896 -0.234222 -0.133569 (g-gl).g = 0.735E+00 g.g = 0.756E+00 gl.gl = 0.706E+00 g(Force) = 0.756E+00 g(Stress)= 0.000E+00 ortho = 0.384E-02 gamma = 1.04052 trial = 0.30802 opt step = 0.71677 (harmonic = 0.71677) maximal distance =0.05571133 next E = -670.199755 (d E = -0.27252) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4517535E-01 (-0.7996633E+01) number of electron 560.0000058 magnetization augmentation part 34.8085564 magnetization free energy = -0.660411034323E+03 energy without entropy= -0.660411034323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1571585E+00 (-0.1855473E+00) number of electron 560.0000058 magnetization augmentation part 34.7933416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.0321 free energy = -0.660568192794E+03 energy without entropy= -0.660568192794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1398807E-01 (-0.5416972E-02) number of electron 560.0000058 magnetization augmentation part 34.7945025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 1.0211 1.9656 free energy = -0.660554204724E+03 energy without entropy= -0.660554204724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2746164E-02 (-0.3434920E-02) number of electron 560.0000058 magnetization augmentation part 34.8021160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 2.2384 0.9679 0.9679 free energy = -0.660551458560E+03 energy without entropy= -0.660551458560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4436298E-04 (-0.5889546E-03) number of electron 560.0000058 magnetization augmentation part 34.7982463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.3975 1.0794 1.0794 0.7734 free energy = -0.660551414197E+03 energy without entropy= -0.660551414197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2669369E-03 (-0.1793499E-03) number of electron 560.0000058 magnetization augmentation part 34.7958356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.5082 1.1081 1.1081 0.9515 0.9515 free energy = -0.660551681134E+03 energy without entropy= -0.660551681134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1823377E-03 (-0.2609673E-04) number of electron 560.0000058 magnetization augmentation part 34.7962852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.5247 1.6480 0.9967 0.9967 1.0919 0.7649 free energy = -0.660551863472E+03 energy without entropy= -0.660551863472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2527548E-03 (-0.1127264E-04) number of electron 560.0000058 magnetization augmentation part 34.7962603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.3907 2.1297 1.1086 1.0034 1.0034 0.9279 0.9279 free energy = -0.660552116227E+03 energy without entropy= -0.660552116227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1921051E-03 (-0.3609892E-05) number of electron 560.0000058 magnetization augmentation part 34.7963099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.4292 2.4292 0.9868 0.9868 1.2281 1.2281 0.8866 0.8866 free energy = -0.660552308332E+03 energy without entropy= -0.660552308332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1710938E-03 (-0.2996998E-05) number of electron 560.0000058 magnetization augmentation part 34.7962767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 2.5733 2.5733 1.4775 1.4355 0.9593 0.9593 0.9481 0.9481 0.7493 free energy = -0.660552479426E+03 energy without entropy= -0.660552479426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1331843E-03 (-0.1918316E-05) number of electron 560.0000058 magnetization augmentation part 34.7962565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 2.7448 2.7448 1.8239 0.9999 0.9999 1.1571 1.1571 0.9610 0.9610 0.7049 free energy = -0.660552612610E+03 energy without entropy= -0.660552612610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8054812E-04 (-0.1096296E-05) number of electron 560.0000058 magnetization augmentation part 34.7962565 magnetization free energy = -0.660552693158E+03 energy without entropy= -0.660552693158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5851 2 -38.9598 3 -38.3610 4 -38.5432 5 -38.5851 6 -38.9598 7 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13.24631 1.91691 0.312487 1.078856 -0.469911 1.60719 8.02064 6.07946 0.093648 -0.037045 -0.152921 7.74250 7.92068 7.11194 0.129925 0.017072 -0.067128 2.75149 14.14473 6.39338 -0.086380 -0.003035 0.000435 2.84596 1.80698 6.22282 -0.054676 -0.007680 0.071115 6.79442 0.00716 3.88126 -0.093648 0.037045 0.152921 0.65910 0.10712 2.84878 -0.129925 -0.017072 0.067128 5.55565 6.22082 3.73791 0.054676 0.007680 -0.071115 5.65011 9.93867 3.56734 0.086380 0.003035 -0.000435 4.33554 12.01558 8.60686 0.573118 0.826215 0.295387 4.34744 4.05390 8.66415 -0.067001 -0.060690 0.116052 9.11106 12.01172 8.50229 0.261996 -0.110056 0.059048 8.99397 4.05601 8.45904 0.329747 0.301385 -0.027110 7.05027 13.30971 8.35731 -0.137450 -0.035646 -0.036750 7.06809 2.63327 8.23814 -0.497290 0.198264 0.126231 9.19679 14.43306 8.60999 0.062382 0.565467 -0.039085 9.22647 1.58689 8.49310 0.137441 0.164333 0.139579 4.36005 9.55710 8.64560 0.142113 -0.340234 0.291928 4.43082 6.46982 8.75455 0.024508 0.389339 -0.140914 2.30047 10.73480 8.50752 -0.378887 0.123940 -0.324437 2.30932 5.39126 8.44554 -0.577528 -0.083627 -0.068730 8.64982 13.33867 6.52421 0.081753 0.235351 -0.587411 8.62696 2.66172 6.43151 0.139569 0.155721 0.115354 3.86709 10.68188 6.60711 -0.047726 0.231697 -0.865412 4.00019 5.30388 6.64568 -0.001284 0.237309 -0.661929 1.44093 8.11160 8.97312 -0.657737 -0.059229 0.546018 2.10061 7.78961 0.41546 0.274930 -0.060912 -0.128384 7.50866 10.76015 5.72535 0.059817 0.026774 0.054091 7.51406 5.25685 5.73149 -0.026870 -0.048858 0.131159 2.01105 14.05621 9.30273 0.481561 -0.261493 0.126386 2.20450 1.94752 9.42056 -0.060154 -0.050415 0.232876 7.06097 9.92264 9.56310 0.363825 0.162581 -0.136937 6.87552 5.71372 9.41356 0.365883 0.084168 -0.032590 0.85934 10.98646 5.95373 -0.033444 -0.209870 -0.199656 0.85669 4.99427 6.05588 0.060654 -0.077063 0.407355 2.86399 8.07618 3.26042 0.066985 0.090371 -0.197420 4.05416 3.97390 1.29657 0.067001 0.060690 -0.116052 4.06606 12.06782 1.35386 -0.573118 -0.826215 -0.295387 9.00946 3.97179 1.50169 -0.329747 -0.301385 0.027110 8.89237 12.07168 1.45844 -0.261996 0.110056 -0.059048 1.33351 5.39453 1.72258 0.497290 -0.198264 -0.126231 1.35133 10.77369 1.60341 0.137450 0.035646 0.036750 8.77696 6.44091 1.46763 -0.137441 -0.164333 -0.139579 8.80665 9.65034 1.35073 -0.062382 -0.565467 0.039085 3.97078 1.55798 1.20618 -0.024508 -0.389339 0.140914 4.04155 14.52630 1.31513 -0.142113 0.340234 -0.291928 6.09228 2.63654 1.51518 0.577528 0.083627 0.068730 6.10113 13.34860 1.45320 0.378887 -0.123940 0.324437 9.37647 5.36608 3.52922 -0.139569 -0.155721 -0.115354 9.35361 10.74473 3.43652 -0.081753 -0.235351 0.587411 4.40141 2.72392 3.31505 0.001284 -0.237309 0.661929 4.53451 13.40152 3.35361 0.047726 -0.231697 0.865412 6.96067 -0.08380 0.98760 0.657737 0.059229 -0.546018 6.30099 0.23819 9.54527 -0.274930 0.060912 0.128384 0.88755 2.77095 4.22923 0.026870 0.048858 -0.131159 0.89294 13.32325 4.23538 -0.059817 -0.026774 -0.054091 6.19711 6.08028 0.54016 0.060154 0.050415 -0.232876 6.39055 10.02719 0.65799 -0.481561 0.261493 -0.126386 1.52608 2.31408 0.54716 -0.365883 -0.084168 0.032590 1.34063 14.16076 0.39763 -0.363825 -0.162581 0.136937 7.54491 3.03353 3.90485 -0.060654 0.077063 -0.407355 7.54226 13.09694 4.00700 0.033444 0.209870 0.199656 5.53762 -0.04838 6.70031 -0.066985 -0.090371 0.197420 1.29661 8.06906 7.97636 -0.212398 0.061978 -0.205526 0.59422 7.84131 9.38081 0.351952 0.004670 -0.069314 2.06875 7.96118 1.37882 -0.022826 -0.116987 -0.100627 2.91148 8.25014 0.13960 -0.045992 0.078079 -0.051209 6.89877 10.45260 4.99205 -0.022822 0.014439 0.007521 6.86117 5.56500 5.03431 -0.029792 -0.011252 -0.033514 7.68583 9.95797 6.27791 0.031734 -0.004623 0.020038 7.71994 6.08703 6.24659 -0.019216 -0.103133 -0.007520 2.58284 14.23714 8.50342 -0.043876 -0.013718 0.196208 2.50603 2.19758 8.53052 0.190965 -0.013673 -0.093889 1.14761 14.50620 9.07711 -0.250772 0.298942 0.046432 1.23758 1.84209 9.27747 0.085355 -0.046027 0.089909 7.63590 10.41742 8.93908 -0.136424 -0.037690 0.369690 7.72407 5.87471 8.93889 -0.117565 -0.230370 0.119757 6.20959 9.86408 9.09176 -0.057813 -0.030581 0.100985 6.22934 6.36026 9.04004 -0.186806 0.072619 0.051619 0.93459 9.99589 5.92960 -0.005144 0.103943 -0.044953 0.90779 5.97618 6.02195 -0.006159 0.049755 0.053837 1.14393 11.20835 6.85477 0.090575 -0.052979 0.116871 1.03393 4.77417 7.00531 -0.076951 0.067505 -0.270830 2.56544 8.02782 4.19038 -0.062062 -0.017253 0.170778 3.83895 7.95723 3.25997 -0.077843 -0.089929 -0.034454 7.10499 -0.04126 1.98436 0.212398 -0.061978 0.205526 7.80738 0.18649 0.57992 -0.351952 -0.004670 0.069314 6.33285 0.06662 8.58191 0.022826 0.116987 0.100627 5.49012 -0.22234 9.82113 0.045992 -0.078079 0.051209 1.54043 2.46280 4.92641 0.029792 0.011252 0.033514 1.50283 13.63080 4.96867 0.022822 -0.014439 -0.007521 0.68166 1.94077 3.71413 0.019216 0.103133 0.007520 0.71577 14.12543 3.68282 -0.031734 0.004623 -0.020038 5.89557 5.83022 1.43021 -0.190965 0.013673 0.093889 5.81876 9.84626 1.45730 0.043876 0.013718 -0.196208 7.16402 6.18571 0.68325 -0.085355 0.046027 -0.089909 7.25399 9.57720 0.88362 0.250772 -0.298942 -0.046432 0.67753 2.15309 1.02184 0.117565 0.230370 -0.119757 0.76570 13.66598 1.02164 0.136424 0.037690 -0.369690 2.17227 1.66754 0.92069 0.186806 -0.072619 -0.051619 2.19201 14.21932 0.86897 0.057813 0.030581 -0.100985 7.49381 2.05162 3.93877 0.006159 -0.049755 -0.053837 7.46701 14.08751 4.03112 0.005144 -0.103943 0.044953 7.36767 3.25363 2.95542 0.076951 -0.067505 0.270830 7.25767 12.87505 3.10596 -0.090575 0.052979 -0.116871 5.83616 -0.00002 5.77034 0.062062 0.017253 -0.170778 4.56265 0.07057 6.70075 0.077843 0.089929 0.034454 ----------------------------------------------------------------------------------- total drift: -0.000007 0.000033 0.000123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.1980012217 eV energy without entropy= -670.1980012217 energy(sigma->0) = -670.19800122 d Force = 0.8691984E-01[-0.341E-02, 0.177E+00] d Energy = 0.8700075E-01-0.809E-04 d Force =-0.1326605E+02[-0.127E+02,-0.138E+02] d Ewald =-0.1326555E+02-0.500E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1039805E+00 (-0.2772796E+01) number of electron 560.0000080 magnetization augmentation part 34.7913052 magnetization free energy = -0.660656593126E+03 energy without entropy= -0.660656593126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5458022E-01 (-0.6210085E-01) number of electron 560.0000080 magnetization augmentation part 34.7960111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.660711173350E+03 energy without entropy= -0.660711173350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4215023E-02 (-0.1507906E-02) number of electron 560.0000080 magnetization augmentation part 34.7911141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 1.0336 1.8611 free energy = -0.660706958327E+03 energy without entropy= -0.660706958327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1140940E-02 (-0.1038517E-02) number of electron 560.0000080 magnetization augmentation part 34.7896744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.0900 0.9410 0.9410 free energy = -0.660705817387E+03 energy without entropy= -0.660705817387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9329365E-04 (-0.1824467E-03) number of electron 560.0000080 magnetization augmentation part 34.7901844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 2.2722 0.8437 1.0105 1.0105 free energy = -0.660705910681E+03 energy without entropy= -0.660705910681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7343171E-04 (-0.4523365E-04) number of electron 560.0000080 magnetization augmentation part 34.7901844 magnetization free energy = -0.660705984112E+03 energy without entropy= -0.660705984112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5823 2 -38.9598 3 -38.3555 4 -38.5448 5 -38.5823 6 -38.9598 7 -38.5448 8 -38.3555 9 -42.4295 10 -41.8505 11 -44.2212 12 -44.1898 13 -44.7687 14 -44.7687 15 -44.1899 16 -44.2212 17 -97.9382 18 -97.7247 19 -98.6844 20 -98.7084 21 -97.7247 22 -97.9382 23 -98.7084 24 -98.6844 25 -97.6894 26 -96.5766 27 -96.8178 28 -96.3570 29 -97.6894 30 -96.5766 31 -96.3570 32 -96.8178 33 -77.9760 34 -78.5713 35 -77.9649 36 -77.2405 37 -77.1540 38 -77.7374 39 -77.5293 40 -77.0592 41 -78.6804 42 -78.7813 43 -78.7705 44 -78.0980 45 -77.7888 46 -77.4762 47 -78.1722 48 -78.1413 49 -79.9457 50 -76.6324 51 -78.5075 52 -78.0746 53 -78.8458 54 -76.0208 55 -76.8509 56 -79.7232 57 -79.0300 58 -78.5655 59 -78.0371 60 -78.5713 61 -77.9760 62 -77.2405 63 -77.9649 64 -77.7374 65 -77.1540 66 -77.0592 67 -77.5293 68 -78.7813 69 -78.6804 70 -78.0980 71 -78.7705 72 -77.4762 73 -77.7888 74 -78.1413 75 -78.1722 76 -79.9457 77 -76.6324 78 -78.0747 79 -78.5075 80 -76.0208 81 -78.8458 82 -79.7232 83 -76.8509 84 -78.5655 85 -79.0300 86 -78.0371 87 -42.7322 88 -43.7785 89 -40.4633 90 -40.8150 91 -41.7449 92 -41.3139 93 -41.9808 94 -41.4366 95 -42.1098 96 -40.1415 97 -41.9113 98 -39.8312 99 -40.8245 100 -43.0458 101 -40.8663 102 -42.9050 103 -42.3865 104 -42.1930 105 -42.9074 106 -41.8888 107 -42.0164 108 -41.7846 109 -42.7322 110 -43.7785 111 -40.4632 112 -40.8149 113 -41.3138 114 -41.7449 115 -41.4366 116 -41.9808 117 -40.1415 118 -42.1098 119 -39.8312 120 -41.9113 121 -43.0457 122 -40.8244 123 -42.9051 124 -40.8663 125 -42.1929 126 -42.3865 127 -41.8888 128 -42.9074 129 -42.0162 130 -41.7845 E-fermi : -2.5755 XC(G=0): -4.1438 alpha+bet : -3.3226 Fermi energy: -2.5755165170 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6930 2.00000 2 -31.6930 2.00000 3 -31.3006 2.00000 4 -31.3006 2.00000 5 -31.2811 2.00000 6 -31.2743 2.00000 7 -31.0903 2.00000 8 -31.0867 2.00000 9 -27.2808 2.00000 10 -27.2803 2.00000 11 -27.2200 2.00000 12 -27.2194 2.00000 13 -26.4608 2.00000 14 -26.4584 2.00000 15 -26.2357 2.00000 16 -26.2330 2.00000 17 -24.5080 2.00000 18 -24.5080 2.00000 19 -24.3273 2.00000 20 -24.3273 2.00000 21 -23.7879 2.00000 22 -23.7549 2.00000 23 -23.5326 2.00000 24 -23.5325 2.00000 25 -23.3256 2.00000 26 -23.2998 2.00000 27 -23.2004 2.00000 28 -23.1987 2.00000 29 -23.1687 2.00000 30 -23.1570 2.00000 31 -23.1241 2.00000 32 -23.1185 2.00000 33 -23.1037 2.00000 34 -23.0980 2.00000 35 -22.9992 2.00000 36 -22.9985 2.00000 37 -22.8766 2.00000 38 -22.8756 2.00000 39 -22.8214 2.00000 40 -22.8185 2.00000 41 -22.7486 2.00000 42 -22.7486 2.00000 43 -22.7010 2.00000 44 -22.6972 2.00000 45 -22.2957 2.00000 46 -22.2945 2.00000 47 -22.2326 2.00000 48 -22.2318 2.00000 49 -22.1678 2.00000 50 -22.1673 2.00000 51 -22.1424 2.00000 52 -22.1393 2.00000 53 -22.0162 2.00000 54 -22.0131 2.00000 55 -21.8949 2.00000 56 -21.8892 2.00000 57 -21.5380 2.00000 58 -21.5379 2.00000 59 -21.3311 2.00000 60 -21.3311 2.00000 61 -20.7553 2.00000 62 -20.7553 2.00000 63 -17.3746 2.00000 64 -17.3739 2.00000 65 -16.5005 2.00000 66 -16.4994 2.00000 67 -16.1807 2.00000 68 -16.1799 2.00000 69 -16.0859 2.00000 70 -16.0829 2.00000 71 -15.2206 2.00000 72 -15.2201 2.00000 73 -15.1607 2.00000 74 -15.1604 2.00000 75 -15.1242 2.00000 76 -15.1241 2.00000 77 -14.8733 2.00000 78 -14.8605 2.00000 79 -14.8397 2.00000 80 -14.8271 2.00000 81 -14.8220 2.00000 82 -14.7989 2.00000 83 -14.7963 2.00000 84 -14.7882 2.00000 85 -14.7833 2.00000 86 -14.7513 2.00000 87 -14.7215 2.00000 88 -14.6997 2.00000 89 -14.6652 2.00000 90 -14.6578 2.00000 91 -14.6092 2.00000 92 -14.5900 2.00000 93 -14.5883 2.00000 94 -14.5665 2.00000 95 -13.0308 2.00000 96 -13.0250 2.00000 97 -12.8763 2.00000 98 -12.8704 2.00000 99 -12.4619 2.00000 100 -12.4609 2.00000 101 -12.2673 2.00000 102 -12.2498 2.00000 103 -12.1716 2.00000 104 -12.1706 2.00000 105 -11.8556 2.00000 106 -11.8535 2.00000 107 -11.5471 2.00000 108 -11.4673 2.00000 109 -11.2222 2.00000 110 -11.1823 2.00000 111 -11.0572 2.00000 112 -11.0142 2.00000 113 -11.0123 2.00000 114 -10.9635 2.00000 115 -10.9561 2.00000 116 -10.9403 2.00000 117 -10.8187 2.00000 118 -10.8003 2.00000 119 -10.7386 2.00000 120 -10.7381 2.00000 121 -10.4690 2.00000 122 -10.4595 2.00000 123 -10.2171 2.00000 124 -10.1730 2.00000 125 -10.1438 2.00000 126 -10.0750 2.00000 127 -10.0714 2.00000 128 -9.9749 2.00000 129 -9.8907 2.00000 130 -9.8896 2.00000 131 -9.7612 2.00000 132 -9.6977 2.00000 133 -9.6830 2.00000 134 -9.6788 2.00000 135 -9.6721 2.00000 136 -9.6669 2.00000 137 -9.4904 2.00000 138 -9.4804 2.00000 139 -9.3776 2.00000 140 -9.3744 2.00000 141 -9.3641 2.00000 142 -9.3554 2.00000 143 -9.2865 2.00000 144 -9.2145 2.00000 145 -9.1659 2.00000 146 -9.1637 2.00000 147 -9.0077 2.00000 148 -9.0061 2.00000 149 -8.9813 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33721 7.99227 3.63898 -0.104430 0.025997 0.038985 4.86365 8.07529 6.02974 0.079117 0.008513 0.049668 5.62729 12.99140 6.18758 -0.061663 0.012630 -0.099921 5.63165 3.03027 5.93703 -0.013110 0.011908 -0.110293 0.06439 0.03553 6.32174 0.104430 -0.025997 -0.038985 3.53795 -0.04749 3.93099 -0.079117 -0.008513 -0.049668 2.76995 4.99753 4.02370 0.013110 -0.011908 0.110293 2.77431 11.09200 3.77314 0.061663 -0.012630 0.099921 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.26216 4.14058 0.69964 -0.267450 0.289285 0.085132 1.31268 12.23654 9.11312 0.015602 0.380298 0.035087 5.05578 0.02853 0.82962 0.072877 -0.102957 0.136490 3.34582 7.99927 9.13111 -0.072877 0.102957 -0.136490 7.08892 11.84686 0.84761 -0.015602 -0.380298 -0.035087 6.13944 3.88722 9.26109 0.267450 -0.289285 -0.085132 8.44803 13.32033 8.00585 -0.220810 -0.387854 0.332531 8.55427 2.75703 7.93489 -0.083170 -0.304536 -0.375304 3.75779 10.83571 8.04379 -0.045031 -0.800320 0.457130 3.69581 5.26833 8.06866 0.652273 -0.074246 0.313382 9.44916 5.27077 2.02583 0.083170 0.304536 0.375304 -0.04643 10.76307 1.95487 0.220810 0.387854 -0.332531 4.70579 2.75947 1.89207 -0.652273 0.074246 -0.313382 4.64381 13.24769 1.91694 0.045031 0.800320 -0.457130 1.61516 8.01817 6.07520 0.086671 -0.036196 -0.092304 7.74811 7.91875 7.10610 0.135416 0.022905 -0.061264 2.74731 14.14243 6.39423 -0.087281 -0.007923 0.003838 2.84570 1.80726 6.22712 -0.057465 -0.009479 0.062424 6.78644 0.00963 3.88552 -0.086671 0.036196 0.092304 0.65349 0.10905 2.85462 -0.135416 -0.022905 0.061264 5.55590 6.22054 3.73361 0.057465 0.009479 -0.062424 5.65429 9.94097 3.56650 0.087281 0.007923 -0.003838 4.33422 12.01897 8.61042 0.440526 0.556512 0.166924 4.34431 4.05698 8.66761 0.041529 -0.172014 0.212424 9.11037 12.01515 8.50023 0.328121 -0.214987 0.125552 8.98701 4.05891 8.45259 0.236363 0.184000 -0.040988 7.04900 13.30828 8.35582 -0.150631 -0.044594 -0.021097 7.06689 2.62600 8.22804 -0.564078 0.119473 0.117078 9.19381 14.43490 8.60960 0.121042 0.545450 0.021786 9.23085 1.59729 8.49587 0.190997 -0.054432 0.209216 4.35636 9.55721 8.64726 0.170712 -0.372560 0.290499 4.43011 6.47219 8.75376 0.076231 0.399839 -0.095321 2.30214 10.73307 8.50235 -0.567370 0.144120 -0.267442 2.31098 5.39536 8.44670 -0.670050 -0.071459 -0.043811 8.65270 13.34163 6.52200 0.041499 0.218375 -0.413896 8.63378 2.66108 6.42848 0.105172 0.091718 0.138751 3.86963 10.68310 6.60532 -0.040743 0.233669 -0.774616 4.00556 5.30359 6.64525 -0.086717 0.229622 -0.385115 1.42332 8.11468 8.97409 -0.481768 -0.024671 0.313710 2.11512 7.78005 0.40332 0.281805 -0.059820 -0.090226 7.50990 10.75980 5.72763 0.038219 0.009731 0.041152 7.51352 5.25342 5.73533 -0.060966 0.005861 0.098448 2.02061 14.06385 9.30721 0.262604 -0.240147 0.114057 2.21255 1.94267 9.42835 -0.045952 -0.046601 0.180309 7.07278 9.91609 9.56797 0.177422 0.126303 -0.156170 6.88131 5.70681 9.41111 0.211253 0.092530 0.014378 0.85985 10.98305 5.94933 0.004119 -0.170782 -0.081139 0.85396 4.99297 6.05996 0.067818 0.017792 0.362840 2.86126 8.08083 3.26349 0.042607 0.091484 -0.138651 4.05729 3.97082 1.29311 -0.041529 0.172014 -0.212424 4.06738 12.06443 1.35031 -0.440526 -0.556512 -0.166924 9.01642 3.96889 1.50814 -0.236363 -0.184000 0.040988 8.89307 12.06825 1.46049 -0.328121 0.214987 -0.125552 1.33471 5.40180 1.73269 0.564078 -0.119473 -0.117078 1.35260 10.77512 1.60490 0.150631 0.044594 0.021097 8.77259 6.43051 1.46485 -0.190997 0.054432 -0.209216 8.80962 9.64850 1.35112 -0.121042 -0.545450 -0.021786 3.97150 1.55561 1.20697 -0.076231 -0.399839 0.095321 4.04524 14.52619 1.31347 -0.170712 0.372560 -0.290499 6.09062 2.63244 1.51402 0.670050 0.071459 0.043811 6.09946 13.35033 1.45838 0.567370 -0.144120 0.267442 9.36965 5.36672 3.53224 -0.105172 -0.091718 -0.138751 9.35073 10.74177 3.43873 -0.041499 -0.218375 0.413896 4.39604 2.72421 3.31548 0.086717 -0.229622 0.385115 4.53197 13.40030 3.35541 0.040743 -0.233669 0.774616 6.97828 -0.08688 0.98663 0.481768 0.024671 -0.313710 6.28648 0.24775 9.55740 -0.281805 0.059820 0.090226 0.88808 2.77438 4.22539 0.060966 -0.005861 -0.098448 0.89171 13.32360 4.23309 -0.038219 -0.009731 -0.041152 6.18905 6.08513 0.53238 0.045952 0.046601 -0.180309 6.38099 10.01955 0.65352 -0.262604 0.240147 -0.114057 1.52029 2.32099 0.54962 -0.211253 -0.092530 -0.014378 1.32882 14.16731 0.39275 -0.177422 -0.126303 0.156170 7.54764 3.03483 3.90076 -0.067818 -0.017792 -0.362840 7.54175 13.10035 4.01139 -0.004119 0.170782 0.081139 5.54034 -0.05303 6.69724 -0.042607 -0.091484 0.138651 1.27741 8.07359 7.97277 -0.212013 0.058054 -0.027232 0.58779 7.83175 9.38770 0.197216 -0.039505 -0.030565 2.06502 7.95459 1.36584 -0.007870 -0.114771 -0.129208 2.91662 8.26094 0.13399 -0.056233 0.067178 -0.037705 6.90005 10.45281 4.99332 -0.008312 0.022757 0.022246 6.86172 5.56269 5.03638 -0.003901 -0.026790 -0.007318 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0.129208 5.48498 -0.23314 9.82674 0.056233 -0.067178 0.037705 1.53988 2.46511 4.92435 0.003901 0.026790 0.007318 1.50155 13.63059 4.96740 0.008312 -0.022757 -0.022246 0.68117 1.94184 3.71240 0.022395 0.135949 0.020375 0.71529 14.12717 3.68166 -0.034335 -0.007786 -0.013617 5.88854 5.83329 1.42415 -0.149286 0.036880 0.023975 5.81056 9.83221 1.45133 0.057366 0.015405 -0.176832 7.15750 6.18599 0.67092 -0.116710 0.032795 -0.074954 7.25181 9.57189 0.87343 0.098534 -0.245123 -0.053928 0.67165 2.15249 1.01664 0.047492 0.228593 -0.056193 0.76223 13.65632 1.00936 0.112162 0.018559 -0.318882 2.16779 1.66830 0.91162 0.152740 -0.040489 -0.053444 2.18868 14.21675 0.85640 -0.083365 0.016728 -0.162119 7.49357 2.05155 3.93333 0.012258 0.017573 -0.046330 7.46645 14.09063 4.03365 0.008540 -0.094776 0.056701 7.37204 3.25504 2.95242 0.076863 -0.044269 0.224597 7.25638 12.87792 3.10853 -0.065297 0.077461 -0.017220 5.83500 0.00000 5.76433 0.042310 0.014114 -0.089124 4.56706 0.07594 6.70184 0.058094 0.091244 0.037144 ----------------------------------------------------------------------------------- total drift: -0.000017 -0.000001 0.000138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.3471431197 eV energy without entropy= -670.3471431197 energy(sigma->0) = -670.34714312 d Force = 0.1492740E+00[ 0.129E+00, 0.169E+00] d Energy = 0.1491419E+00 0.132E-03 d Force = 0.4142509E+02[ 0.416E+02, 0.412E+02] d Ewald = 0.4142491E+02 0.179E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.149142 1 .order -0.149274 -0.169149 -0.129399 (g-gl).g = 0.117E+01 g.g = 0.116E+01 gl.gl = 0.756E+00 g(Force) = 0.116E+01 g(Stress)= 0.000E+00 ortho =-0.834E-02 gamma = 1.54292 trial = 0.14752 opt step = 0.59008 (harmonic = 0.62775) maximal distance =0.07681078 next E = -670.557897 (d E = -0.35990) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2619852E+00 (-0.2489640E+02) number of electron 560.0000035 magnetization augmentation part 34.7726736 magnetization free energy = -0.660443925520E+03 energy without entropy= -0.660443925520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5306026E+00 (-0.6015655E+00) number of electron 560.0000034 magnetization augmentation part 34.8112532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.660974528152E+03 energy without entropy= -0.660974528152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3831134E-01 (-0.1569822E-01) number of electron 560.0000034 magnetization augmentation part 34.7737792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 1.0173 1.7782 free energy = -0.660936216807E+03 energy without entropy= -0.660936216807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1000206E-01 (-0.9609530E-02) number of electron 560.0000034 magnetization augmentation part 34.7588004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.0701 0.9387 0.9387 free energy = -0.660926214748E+03 energy without entropy= -0.660926214748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7360954E-03 (-0.1646727E-02) number of electron 560.0000034 magnetization augmentation part 34.7623482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 2.2764 0.8550 1.0075 1.0075 free energy = -0.660926950843E+03 energy without entropy= -0.660926950843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5644206E-03 (-0.3933347E-03) number of electron 560.0000034 magnetization augmentation part 34.7630508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 2.3603 1.0549 1.0549 0.9876 0.9876 free energy = -0.660927515263E+03 energy without entropy= -0.660927515263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3927350E-03 (-0.4168884E-04) number of electron 560.0000034 magnetization augmentation part 34.7645248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 2.5173 1.3336 1.3336 0.9720 0.9720 0.8202 free energy = -0.660927907998E+03 energy without entropy= -0.660927907998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4517977E-03 (-0.2659453E-04) number of electron 560.0000034 magnetization augmentation part 34.7646235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 2.6613 1.6797 1.3209 0.9841 0.9841 0.9595 0.9595 free energy = -0.660928359796E+03 energy without entropy= -0.660928359796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3050530E-03 (-0.7901590E-05) number of electron 560.0000034 magnetization augmentation part 34.7645771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.7166 2.0759 1.2290 1.2290 0.9783 0.9783 0.9091 0.9091 free energy = -0.660928664849E+03 energy without entropy= -0.660928664849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2276362E-03 (-0.4818236E-05) number of electron 560.0000034 magnetization augmentation part 34.7647332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.5525 2.3525 1.4026 1.4026 0.9609 0.9609 0.9551 0.9551 0.8478 free energy = -0.660928892485E+03 energy without entropy= -0.660928892485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1849251E-03 (-0.2595270E-05) number of electron 560.0000034 magnetization augmentation part 34.7647977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 3.5628 2.6078 1.7268 0.9962 0.9962 1.2909 1.0120 1.0120 0.8643 0.8643 free energy = -0.660929077411E+03 energy without entropy= -0.660929077411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1754908E-03 (-0.4066572E-05) number of electron 560.0000034 magnetization augmentation part 34.7648171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 3.8634 2.5985 1.6310 1.6310 0.9796 0.9796 1.1064 1.1064 0.9083 0.9083 0.6861 free energy = -0.660929252901E+03 energy without entropy= -0.660929252901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4085330E-04 (-0.1305212E-05) number of electron 560.0000034 magnetization augmentation part 34.7648171 magnetization free energy = -0.660929293755E+03 energy without entropy= -0.660929293755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5782 2 -38.9614 3 -38.3417 4 -38.5498 5 -38.5782 6 -38.9614 7 -38.5498 8 -38.3417 9 -42.3929 10 -41.8035 11 -44.2992 12 -44.3352 13 -44.7783 14 -44.7783 15 -44.3352 16 -44.2992 17 -97.9831 18 -97.7553 19 -98.7048 20 -98.6982 21 -97.7553 22 -97.9831 23 -98.6982 24 -98.7048 25 -97.7383 26 -96.5807 27 -96.8312 28 -96.3573 29 -97.7383 30 -96.5807 31 -96.3573 32 -96.8312 33 -77.9008 34 -78.6320 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-0.531407 -0.001370 -0.352528 7.49286 2.05133 3.91698 0.033001 0.217988 -0.023660 7.46477 14.09999 4.04124 0.018580 -0.068018 0.091589 7.38514 3.25928 2.94341 0.076044 0.025237 0.084206 7.25251 12.88655 3.11626 0.006701 0.148997 0.273597 5.83152 0.00007 5.74628 -0.012723 -0.001423 0.158894 4.58031 0.09204 6.70511 0.028170 0.091315 0.046027 ----------------------------------------------------------------------------------- total drift: 0.000012 0.000027 0.000248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.5571875187 eV energy without entropy= -670.5571875187 energy(sigma->0) = -670.55718752 d Force = 0.2084898E+00[ 0.288E-01, 0.388E+00] d Energy = 0.2100444E+00-0.155E-02 d Force = 0.1269666E+03[ 0.129E+03, 0.125E+03] d Ewald = 0.1269683E+03-0.171E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1199192E+00 (-0.5080615E+01) number of electron 559.9999993 magnetization augmentation part 34.7311764 magnetization free energy = -0.661049172084E+03 energy without entropy= -0.661049172084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1053665E+00 (-0.1202989E+00) number of electron 559.9999992 magnetization augmentation part 34.7585065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 0.9856 free energy = -0.661154538593E+03 energy without entropy= -0.661154538593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8155002E-02 (-0.3187799E-02) number of electron 559.9999993 magnetization augmentation part 34.7403307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 1.0425 1.9888 free energy = -0.661146383591E+03 energy without entropy= -0.661146383591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1950562E-02 (-0.2022693E-02) number of electron 559.9999993 magnetization augmentation part 34.7306379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.2711 1.0173 1.0173 free energy = -0.661144433029E+03 energy without entropy= -0.661144433029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1192826E-03 (-0.4104847E-03) number of electron 559.9999993 magnetization augmentation part 34.7344557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.4921 0.8196 1.0916 1.0916 free energy = -0.661144552312E+03 energy without entropy= -0.661144552312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1657203E-03 (-0.6073573E-04) number of electron 559.9999993 magnetization augmentation part 34.7354075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 2.5520 1.1269 1.1269 0.9867 0.9867 free energy = -0.661144718032E+03 energy without entropy= -0.661144718032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1263932E-03 (-0.7384340E-05) number of electron 559.9999993 magnetization augmentation part 34.7356965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.7317 1.8290 1.1894 0.8839 1.0150 1.0150 free energy = -0.661144844426E+03 energy without entropy= -0.661144844426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1890261E-03 (-0.7773773E-05) number of electron 559.9999993 magnetization augmentation part 34.7358352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.6301 1.6426 1.6426 0.9262 0.9262 1.0417 1.0417 free energy = -0.661145033452E+03 energy without entropy= -0.661145033452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8119096E-04 (-0.1890902E-05) number of electron 559.9999993 magnetization augmentation part 34.7358352 magnetization free energy = -0.661145114643E+03 energy without entropy= -0.661145114643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5839 2 -38.9865 3 -38.3505 4 -38.5958 5 -38.5839 6 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251270 Edisp (eV): -9.62984 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 105217.34939104079.82847************ -218.48173 -69.56192 299.45770 Hartree114365.04262113688.93363************ -136.17976 -42.29940 288.13374 E(xc) -2506.84395 -2509.44462 -2504.73746 0.63532 -1.15862 0.82807 Local ************************214211.09809 380.90725 53.29263 -592.40121 n-local -664.61537 -670.27731 -685.38039 -4.27513 7.58129 -5.92069 augment 155.11932 163.65791 155.30548 -2.01556 3.52048 0.91113 Kinetic 10202.06432 10325.12511 10189.39346 -23.93991 48.47594 9.50677 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65925 -10.45151 -8.22603 -0.52153 0.31696 0.05697 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0.71283 14.13426 3.67670 -0.051495 -0.044913 0.000663 5.85788 5.84750 1.39638 0.003331 0.116182 -0.223871 5.77594 9.77159 1.42443 0.150325 0.032368 -0.156566 7.12734 6.18712 0.61729 -0.150330 -0.007589 -0.000328 7.23924 9.54804 0.82877 -0.417096 -0.091126 -0.053517 0.64493 2.15185 0.99514 -0.082575 0.226408 0.109091 0.74802 13.61465 0.95410 0.050889 -0.030244 -0.179760 2.14869 1.67234 0.87179 0.021681 0.079735 -0.049755 2.16967 14.20559 0.79896 -0.409877 0.001170 -0.263607 7.49283 2.05313 3.90955 0.024223 0.120727 -0.029625 7.46419 14.10354 4.04539 0.014434 -0.018775 0.094157 7.39159 3.26137 2.94017 0.025520 0.049540 -0.092926 7.25086 12.89166 3.12206 -0.036870 0.135778 0.167762 5.82987 0.00008 5.73969 -0.013606 -0.007169 0.194621 4.58641 0.09996 6.70695 0.045899 0.082951 0.051274 ----------------------------------------------------------------------------------- total drift: 0.000004 0.000008 0.000173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.7749536057 eV energy without entropy= -670.7749536057 energy(sigma->0) = -670.77495361 d Force = 0.2185004E+00[ 0.171E+00, 0.266E+00] d Energy = 0.2177661E+00 0.734E-03 d Force = 0.8409477E+02[ 0.844E+02, 0.837E+02] d Ewald = 0.8409526E+02-0.497E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.217766 1 .order -0.218500 -0.266153 -0.170848 (g-gl).g = 0.125E+01 g.g = 0.140E+01 gl.gl = 0.116E+01 g(Force) = 0.140E+01 g(Stress)= 0.000E+00 ortho = 0.650E-01 gamma = 1.08189 trial = 0.18085 opt step = 0.55911 (harmonic = 0.50505) maximal distance =0.08455122 next E = -670.946906 (d E = -0.38972) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2958978E+00 (-0.2217801E+02) number of electron 560.0000023 magnetization augmentation part 34.6615079 magnetization free energy = -0.660849135697E+03 energy without entropy= -0.660849135697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4919610E+00 (-0.5607735E+00) number of electron 560.0000023 magnetization augmentation part 34.7338635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 0.9235 free energy = -0.661341096678E+03 energy without entropy= -0.661341096678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3553082E-01 (-0.1471460E-01) number of electron 560.0000023 magnetization augmentation part 34.6831424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 1.0398 1.9125 free energy = -0.661305565857E+03 energy without entropy= -0.661305565857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8873611E-02 (-0.9613858E-02) number of electron 560.0000023 magnetization augmentation part 34.6528677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.2549 1.0046 1.0046 free energy = -0.661296692246E+03 energy without entropy= -0.661296692246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5148780E-03 (-0.1921338E-02) number of electron 560.0000023 magnetization augmentation part 34.6623001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.5362 0.8355 1.0677 1.0677 free energy = -0.661297207124E+03 energy without entropy= -0.661297207124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7205563E-03 (-0.3123261E-03) number of electron 560.0000023 magnetization augmentation part 34.6641090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.5585 1.0351 1.0351 1.0814 1.0814 free energy = -0.661297927680E+03 energy without entropy= -0.661297927680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4267114E-03 (-0.4460791E-04) number of electron 560.0000023 magnetization augmentation part 34.6655878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.7731 1.6918 1.1887 0.8622 1.0107 1.0107 free energy = -0.661298354392E+03 energy without entropy= -0.661298354392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5967628E-03 (-0.2669808E-04) number of electron 560.0000023 magnetization augmentation part 34.6653579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.5875 1.5729 1.5729 1.0247 1.0247 0.9169 0.9169 free energy = -0.661298951154E+03 energy without entropy= -0.661298951154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2293889E-03 (-0.5498216E-05) number of electron 560.0000023 magnetization augmentation part 34.6653637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 2.5405 2.0559 1.0596 1.0596 1.1510 1.1510 0.9115 0.9115 free energy = -0.661299180543E+03 energy without entropy= -0.661299180543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3141653E-03 (-0.4337609E-05) number of electron 560.0000023 magnetization augmentation part 34.6654307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.5385 2.5385 1.4234 1.4234 1.0216 1.0216 0.9270 0.9270 0.7747 free energy = -0.661299494709E+03 energy without entropy= -0.661299494709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2669888E-03 (-0.3637800E-05) number of electron 560.0000023 magnetization augmentation part 34.6654818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 3.3676 2.5348 1.5753 1.5753 1.0514 1.0514 0.9083 0.9083 0.8795 0.8795 free energy = -0.661299761697E+03 energy without entropy= -0.661299761697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2038456E-03 (-0.3409002E-05) number of electron 560.0000023 magnetization augmentation part 34.6654100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 3.8891 2.5277 1.6681 1.6681 1.0357 1.0357 1.0725 1.0725 0.8916 0.8916 0.6635 free energy = -0.661299965543E+03 energy without entropy= -0.661299965543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.6202800E-04 (-0.1079047E-05) number of electron 560.0000023 magnetization augmentation part 34.6654100 magnetization free energy = -0.661300027571E+03 energy without entropy= -0.661300027571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6013 2 -39.0441 3 -38.3712 4 -38.7002 5 -38.6013 6 -39.0441 7 -38.7002 8 -38.3712 9 -42.4655 10 -42.0259 11 -44.2637 12 -44.2884 13 -44.8008 14 -44.8008 15 -44.2884 16 -44.2637 17 -98.0562 18 -97.8761 19 -98.7976 20 -98.7721 21 -97.8761 22 -98.0562 23 -98.7721 24 -98.7976 25 -97.7754 26 -96.6425 27 -96.8786 28 -96.4466 29 -97.7754 30 -96.6425 31 -96.4466 32 -96.8786 33 -78.0694 34 -78.6880 35 -78.1613 36 -77.3224 37 -77.3992 38 -77.9297 39 -77.4913 40 -77.0595 41 -78.8958 42 -78.8490 43 -78.8074 44 -77.9103 45 -77.7652 46 -77.8009 47 -78.1231 48 -78.2656 49 -79.9340 50 -76.8284 51 -78.5153 52 -78.2127 53 -78.9524 54 -76.0852 55 -76.9865 56 -79.7346 57 -79.0699 58 -78.6677 59 -77.9501 60 -78.6880 61 -78.0694 62 -77.3224 63 -78.1613 64 -77.9297 65 -77.3992 66 -77.0595 67 -77.4913 68 -78.8490 69 -78.8958 70 -77.9103 71 -78.8074 72 -77.8009 73 -77.7652 74 -78.2656 75 -78.1231 76 -79.9340 77 -76.8284 78 -78.2127 79 -78.5153 80 -76.0852 81 -78.9524 82 -79.7346 83 -76.9865 84 -78.6677 85 -79.0699 86 -77.9501 87 -42.6836 88 -43.7841 89 -40.5795 90 -40.9186 91 -41.7579 92 -41.4825 93 -41.9804 94 -41.5362 95 -42.2290 96 -40.1048 97 -41.8877 98 -39.9496 99 -40.9805 100 -43.1091 101 -41.0101 102 -42.9139 103 -42.5088 104 -42.3145 105 -42.9394 106 -42.1360 107 -41.8310 108 -41.7203 109 -42.6835 110 -43.7841 111 -40.5795 112 -40.9186 113 -41.4825 114 -41.7580 115 -41.5362 116 -41.9804 117 -40.1048 118 -42.2289 119 -39.9496 120 -41.8877 121 -43.1091 122 -40.9805 123 -42.9139 124 -41.0101 125 -42.3145 126 -42.5089 127 -42.1359 128 -42.9394 129 -41.8311 130 -41.7203 E-fermi : -2.5498 XC(G=0): -4.1669 alpha+bet : -3.3226 Fermi energy: -2.5497768649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7767 2.00000 2 -31.7767 2.00000 3 -31.4382 2.00000 4 -31.4292 2.00000 5 -31.3207 2.00000 6 -31.3207 2.00000 7 -31.1063 2.00000 8 -31.1017 2.00000 9 -27.1173 2.00000 10 -27.1166 2.00000 11 -27.1099 2.00000 12 -27.1093 2.00000 13 -26.4140 2.00000 14 -26.4117 2.00000 15 -26.3568 2.00000 16 -26.3531 2.00000 17 -24.4252 2.00000 18 -24.4252 2.00000 19 -24.3013 2.00000 20 -24.3012 2.00000 21 -23.8523 2.00000 22 -23.8226 2.00000 23 -23.5154 2.00000 24 -23.5154 2.00000 25 -23.4562 2.00000 26 -23.4205 2.00000 27 -23.1908 2.00000 28 -23.1906 2.00000 29 -23.1566 2.00000 30 -23.1561 2.00000 31 -23.1260 2.00000 32 -23.1222 2.00000 33 -23.0659 2.00000 34 -23.0651 2.00000 35 -22.9796 2.00000 36 -22.9771 2.00000 37 -22.8493 2.00000 38 -22.8448 2.00000 39 -22.8015 2.00000 40 -22.8001 2.00000 41 -22.6328 2.00000 42 -22.6327 2.00000 43 -22.6056 2.00000 44 -22.6048 2.00000 45 -22.4479 2.00000 46 -22.4477 2.00000 47 -22.3615 2.00000 48 -22.3607 2.00000 49 -22.2576 2.00000 50 -22.2532 2.00000 51 -22.1446 2.00000 52 -22.1427 2.00000 53 -22.0447 2.00000 54 -22.0427 2.00000 55 -21.9557 2.00000 56 -21.9527 2.00000 57 -21.6791 2.00000 58 -21.6791 2.00000 59 -21.4529 2.00000 60 -21.4529 2.00000 61 -20.7824 2.00000 62 -20.7824 2.00000 63 -17.4510 2.00000 64 -17.4504 2.00000 65 -16.5631 2.00000 66 -16.5614 2.00000 67 -16.2664 2.00000 68 -16.2657 2.00000 69 -16.1578 2.00000 70 -16.1524 2.00000 71 -15.3090 2.00000 72 -15.3083 2.00000 73 -15.2327 2.00000 74 -15.2325 2.00000 75 -15.2126 2.00000 76 -15.2121 2.00000 77 -15.0229 2.00000 78 -15.0185 2.00000 79 -14.9952 2.00000 80 -14.9093 2.00000 81 -14.9019 2.00000 82 -14.8886 2.00000 83 -14.8353 2.00000 84 -14.8349 2.00000 85 -14.8111 2.00000 86 -14.8104 2.00000 87 -14.7953 2.00000 88 -14.7863 2.00000 89 -14.6769 2.00000 90 -14.6689 2.00000 91 -14.6355 2.00000 92 -14.6058 2.00000 93 -14.6040 2.00000 94 -14.5837 2.00000 95 -13.1389 2.00000 96 -13.1330 2.00000 97 -12.9624 2.00000 98 -12.9544 2.00000 99 -12.5347 2.00000 100 -12.5336 2.00000 101 -12.3540 2.00000 102 -12.3352 2.00000 103 -12.2956 2.00000 104 -12.2954 2.00000 105 -12.0094 2.00000 106 -12.0081 2.00000 107 -11.6106 2.00000 108 -11.5175 2.00000 109 -11.2887 2.00000 110 -11.2653 2.00000 111 -11.2265 2.00000 112 -11.1201 2.00000 113 -11.0128 2.00000 114 -10.9851 2.00000 115 -10.9663 2.00000 116 -10.9541 2.00000 117 -10.8012 2.00000 118 -10.7952 2.00000 119 -10.6389 2.00000 120 -10.6343 2.00000 121 -10.5571 2.00000 122 -10.5472 2.00000 123 -10.2518 2.00000 124 -10.2183 2.00000 125 -10.1772 2.00000 126 -10.1115 2.00000 127 -10.1099 2.00000 128 -10.0198 2.00000 129 -9.9419 2.00000 130 -9.8548 2.00000 131 -9.8153 2.00000 132 -9.8036 2.00000 133 -9.7769 2.00000 134 -9.7678 2.00000 135 -9.6073 2.00000 136 -9.6065 2.00000 137 -9.5841 2.00000 138 -9.5512 2.00000 139 -9.5054 2.00000 140 -9.4943 2.00000 141 -9.4256 2.00000 142 -9.3899 2.00000 143 -9.3383 2.00000 144 -9.3075 2.00000 145 -9.2957 2.00000 146 -9.2899 2.00000 147 -9.1225 2.00000 148 -9.1143 2.00000 149 -9.0492 2.00000 150 -9.0387 2.00000 151 -8.8758 2.00000 152 -8.7735 2.00000 153 -8.6615 2.00000 154 -8.4261 2.00000 155 -8.3902 2.00000 156 -8.3623 2.00000 157 -8.3343 2.00000 158 -8.2521 2.00000 159 -8.1382 2.00000 160 -8.1192 2.00000 161 -7.9933 2.00000 162 -7.8395 2.00000 163 -7.8256 2.00000 164 -7.8195 2.00000 165 -7.7447 2.00000 166 -7.7429 2.00000 167 -7.3891 2.00000 168 -7.3825 2.00000 169 -7.3570 2.00000 170 -7.3550 2.00000 171 -7.1615 2.00000 172 -7.1284 2.00000 173 -7.1037 2.00000 174 -7.1024 2.00000 175 -7.0553 2.00000 176 -7.0513 2.00000 177 -6.9647 2.00000 178 -6.9532 2.00000 179 -6.9343 2.00000 180 -6.9321 2.00000 181 -6.8319 2.00000 182 -6.7385 2.00000 183 -6.7262 2.00000 184 -6.6777 2.00000 185 -6.6712 2.00000 186 -6.6463 2.00000 187 -6.6093 2.00000 188 -6.6020 2.00000 189 -6.5559 2.00000 190 -6.5556 2.00000 191 -6.5022 2.00000 192 -6.4943 2.00000 193 -6.4643 2.00000 194 -6.4536 2.00000 195 -6.4487 2.00000 196 -6.4322 2.00000 197 -6.4126 2.00000 198 -6.3854 2.00000 199 -6.1802 2.00000 200 -6.1636 2.00000 201 -6.1091 2.00000 202 -6.1072 2.00000 203 -6.0446 2.00000 204 -6.0419 2.00000 205 -5.9772 2.00000 206 -5.9744 2.00000 207 -5.9458 2.00000 208 -5.9301 2.00000 209 -5.8775 2.00000 210 -5.8178 2.00000 211 -5.8156 2.00000 212 -5.7972 2.00000 213 -5.7616 2.00000 214 -5.7220 2.00000 215 -5.6666 2.00000 216 -5.6556 2.00000 217 -5.5917 2.00000 218 -5.5525 2.00000 219 -5.5359 2.00000 220 -5.5192 2.00000 221 -5.4849 2.00000 222 -5.4795 2.00000 223 -5.4205 2.00000 224 -5.4143 2.00000 225 -5.3992 2.00000 226 -5.3881 2.00000 227 -5.2647 2.00000 228 -5.2365 2.00000 229 -5.2233 2.00000 230 -5.2130 2.00000 231 -5.1582 2.00000 232 -5.1160 2.00000 233 -5.0235 2.00000 234 -5.0115 2.00000 235 -4.9327 2.00000 236 -4.9072 2.00000 237 -4.8746 2.00000 238 -4.8520 2.00000 239 -4.8126 2.00000 240 -4.8105 2.00000 241 -4.7503 2.00000 242 -4.7468 2.00000 243 -4.7277 2.00000 244 -4.6901 2.00000 245 -4.6291 2.00000 246 -4.6172 2.00000 247 -4.5904 2.00000 248 -4.5729 2.00000 249 -4.5559 2.00000 250 -4.5465 2.00000 251 -4.5167 2.00000 252 -4.5144 2.00000 253 -4.4947 2.00000 254 -4.4833 2.00000 255 -4.3562 2.00000 256 -4.3430 2.00000 257 -4.3103 2.00000 258 -4.2945 2.00000 259 -4.2453 2.00000 260 -4.2374 2.00000 261 -4.2339 2.00000 262 -4.2275 2.00000 263 -4.1951 2.00000 264 -4.1758 2.00000 265 -4.0711 2.00000 266 -4.0694 2.00000 267 -4.0418 2.00000 268 -4.0308 2.00000 269 -3.9137 2.00000 270 -3.9076 2.00000 271 -3.8804 2.00000 272 -3.8718 2.00000 273 -3.7137 2.00000 274 -3.7110 2.00000 275 -3.5151 2.00000 276 -3.5134 2.00000 277 -3.4456 2.00000 278 -3.4449 2.00000 279 -2.8860 2.00000 280 -2.8841 2.00000 281 0.0281 0.00000 282 0.1216 0.00000 283 0.6902 0.00000 284 0.7142 0.00000 285 0.9130 0.00000 286 0.9350 0.00000 287 1.5860 0.00000 288 1.7297 0.00000 289 1.8920 0.00000 290 2.1441 0.00000 291 2.3454 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----------------------------------------------------------------------------------------------- -.200E-04 -.338E-04 0.214E-04 0.341E-12 0.377E-12 0.406E-11 0.266E-14 -.444E-15 -.289E-13 -.187E-06 -.860E-07 0.522E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28603 8.00566 3.62367 -0.037746 0.014243 -0.016154 4.92372 8.09548 6.03699 0.047543 0.001133 -0.003938 5.58682 12.99475 6.16535 0.015329 0.030965 -0.082351 5.61187 3.03006 5.86115 -0.001661 0.001940 -0.090886 0.11558 0.02214 6.33705 0.037746 -0.014243 0.016154 3.47788 -0.06768 3.92373 -0.047543 -0.001133 0.003938 2.78974 4.99774 4.09957 0.001661 -0.001940 0.090886 2.81478 11.08865 3.79538 -0.015329 -0.030965 0.082351 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.21895 4.20632 0.75861 0.241479 -0.347879 -0.292915 1.33944 12.29457 9.03924 0.245357 0.389964 -0.006433 5.15263 0.04038 0.94065 0.322063 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0.089756 0.044157 -0.049339 4.32660 12.03825 8.63058 0.009216 -0.555064 -0.201784 4.33287 4.06424 8.70532 0.426530 -0.089748 0.178365 9.12021 12.02372 8.49455 0.183166 -0.193494 0.139681 8.93648 4.07555 8.40466 -0.124428 0.219176 -0.040222 7.03494 13.29631 8.34631 -0.150763 -0.116468 0.003278 7.03616 2.57170 8.15922 0.308049 -0.237400 -0.378317 9.17949 14.46185 8.61174 -0.184608 -0.348058 -0.115172 9.27021 1.65254 8.52711 -0.410930 0.170560 -0.258082 4.33633 9.54489 8.66733 0.222976 -0.176806 0.158000 4.42992 6.50256 8.74909 0.294658 0.268816 -0.089983 2.28191 10.72713 8.46251 -0.207106 0.240037 -0.220147 2.29705 5.42364 8.45589 1.217504 -0.135098 -0.542346 8.67089 13.36629 6.50926 -0.208298 0.014619 0.298435 8.68136 2.65379 6.41354 -0.066128 -0.170502 -0.465712 3.88702 10.69840 6.57869 0.049933 0.165103 0.934884 4.03538 5.30740 6.65256 -0.033245 0.122646 -0.181812 1.29889 8.14067 8.97055 -0.060052 0.114462 -0.253211 2.22766 7.71366 0.31839 0.297810 0.105719 0.159303 7.51811 10.75657 5.74449 -0.028001 0.026881 0.001265 7.50475 5.23288 5.76326 -0.173394 -0.100859 -0.074135 2.07885 14.11333 9.34218 -0.494003 -0.037285 0.019718 2.26797 1.90817 9.48352 0.230853 0.028274 -0.050264 7.14767 9.87267 9.59434 -0.042140 0.026946 0.025749 6.91588 5.66142 9.39727 -0.201450 0.123481 0.129751 0.86631 10.95712 5.92526 -0.072267 0.091766 -0.042658 0.83701 4.99138 6.09507 -0.090222 0.055128 -0.450137 2.84133 8.11631 3.28675 0.134104 0.024700 0.080953 4.06873 3.96356 1.25540 -0.426530 0.089748 -0.178365 4.07500 12.04515 1.33014 -0.009216 0.555064 0.201784 9.06695 3.95225 1.55607 0.124428 -0.219176 0.040222 8.88322 12.05968 1.46618 -0.183166 0.193494 -0.139681 1.36544 5.45610 1.80151 -0.308049 0.237400 0.378317 1.36666 10.78709 1.61442 0.150763 0.116468 -0.003278 8.73322 6.37526 1.43361 0.410930 -0.170560 0.258082 8.82394 9.62155 1.34898 0.184608 0.348058 0.115172 3.97169 1.52524 1.21163 -0.294658 -0.268816 0.089983 4.06527 14.53851 1.29340 -0.222976 0.176806 -0.158000 6.10455 2.60416 1.50484 -1.217504 0.135098 0.542346 6.11969 13.35627 1.49822 0.207106 -0.240037 0.220147 9.32207 5.37401 3.54718 0.066128 0.170502 0.465712 9.33255 10.71711 3.45146 0.208298 -0.014619 -0.298435 4.36622 2.72040 3.30816 0.033245 -0.122646 0.181812 4.51458 13.38500 3.38204 -0.049933 -0.165103 -0.934884 7.10271 -0.11287 0.99018 0.060052 -0.114462 0.253211 6.17394 0.31414 9.64233 -0.297810 -0.105719 -0.159303 0.89686 2.79492 4.19746 0.173394 0.100859 0.074135 0.88349 13.32683 4.21623 0.028001 -0.026881 -0.001265 6.13364 6.11963 0.47720 -0.230853 -0.028274 0.050264 6.32275 9.97007 0.61854 0.494003 0.037285 -0.019718 1.48572 2.36638 0.56345 0.201450 -0.123481 -0.129751 1.25393 14.21073 0.36638 0.042140 -0.026946 -0.025749 7.56460 3.03642 3.86566 0.090222 -0.055128 0.450137 7.53529 13.12628 4.03547 0.072267 -0.091766 0.042658 5.56027 -0.08851 6.67397 -0.134104 -0.024700 -0.080953 1.13525 8.10672 7.96029 -0.308235 -0.023122 0.610183 0.53680 7.75900 9.43836 0.042779 -0.054486 -0.215737 2.03971 7.90433 1.26591 0.095188 -0.140822 -0.388369 2.94734 8.33586 0.09503 -0.213404 -0.129443 0.041975 6.91007 10.45556 5.00413 0.028076 0.050829 0.063720 6.86758 5.54423 5.05301 -0.003315 -0.026306 0.003579 7.69088 9.94517 6.28713 0.069794 0.044759 0.009633 7.72304 6.07197 6.25906 0.007384 -0.072787 0.048396 2.64659 14.35044 8.55509 -0.263093 -0.065382 0.241897 2.56376 2.16985 8.58447 -0.070913 -0.136539 0.310831 1.17495 14.55190 9.16143 0.546977 0.074598 0.028296 1.29645 1.84002 9.37827 0.005256 0.015466 -0.066174 7.66152 10.49532 9.04515 -0.011235 0.062890 0.116613 7.77568 5.87358 8.97793 -0.070328 -0.245927 -0.088652 6.25084 9.88498 9.20306 0.177637 -0.002848 0.120405 6.26474 6.35180 9.11535 0.016641 -0.094556 0.025092 0.93863 9.97245 5.90664 -0.006247 -0.084660 -0.099735 0.90883 5.97090 6.06672 -0.003678 0.086164 0.043378 1.15420 11.18105 6.82653 0.129549 -0.106016 0.059540 0.99651 4.76205 7.02735 0.078596 -0.106384 0.474557 2.57517 8.02768 4.23482 0.015532 0.023047 -0.278770 3.80243 7.91128 3.24992 -0.117832 -0.053505 -0.063540 7.26636 -0.07892 2.00043 0.308235 0.023122 -0.610183 7.86480 0.26880 0.52236 -0.042779 0.054486 0.215737 6.36189 0.12347 8.69481 -0.095188 0.140822 0.388369 5.45426 -0.30806 9.86570 0.213404 0.129443 -0.041975 1.53403 2.48357 4.90771 0.003315 0.026306 -0.003579 1.49153 13.62784 4.95660 -0.028076 -0.050829 -0.063720 0.67857 1.95583 3.70167 -0.007384 0.072787 -0.048396 0.71072 14.13823 3.67360 -0.069794 -0.044759 -0.009633 5.83784 5.85795 1.37625 0.070913 0.136539 -0.310831 5.75501 9.73296 1.40564 0.263093 0.065382 -0.241897 7.10515 6.18778 0.58246 -0.005256 -0.015466 0.066174 7.22665 9.53150 0.79930 -0.546977 -0.074598 -0.028296 0.62592 2.15422 0.98280 0.070328 0.245927 0.088652 0.74008 13.58808 0.91558 0.011235 -0.062890 -0.116613 2.13686 1.67600 0.84537 -0.016641 0.094556 -0.025092 2.15076 14.19842 0.75766 -0.177637 0.002848 -0.120405 7.49277 2.05690 3.89400 0.003678 -0.086164 -0.043378 7.46297 14.11095 4.05408 0.006247 0.084660 0.099735 7.40509 3.26575 2.93338 -0.078596 0.106384 -0.474557 7.24741 12.90235 3.13420 -0.129549 0.106016 -0.059540 5.82643 0.00012 5.72590 -0.015532 -0.023047 0.278770 4.59917 0.11652 6.71081 0.117832 0.053505 0.063540 ----------------------------------------------------------------------------------- total drift: -0.000020 -0.000034 0.000027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.9337600145 eV energy without entropy= -670.9337600145 energy(sigma->0) = -670.93376001 d Force = 0.1595902E+00[-0.382E-01, 0.357E+00] d Energy = 0.1588064E+00 0.784E-03 d Force = 0.1781465E+03[ 0.180E+03, 0.177E+03] d Ewald = 0.1781575E+03-0.110E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4767159E-01 (-0.7107611E+01) number of electron 560.0000038 magnetization augmentation part 34.6385041 magnetization free energy = -0.661347637129E+03 energy without entropy= -0.661347637129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1466468E+00 (-0.1632221E+00) number of electron 560.0000038 magnetization augmentation part 34.6669380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.661494283972E+03 energy without entropy= -0.661494283972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1034697E-01 (-0.3871124E-02) number of electron 560.0000038 magnetization augmentation part 34.6482205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.0172 1.9958 free energy = -0.661483936999E+03 energy without entropy= -0.661483936999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3096007E-02 (-0.2631584E-02) number of electron 560.0000037 magnetization augmentation part 34.6370600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2629 0.9878 0.9878 free energy = -0.661480840993E+03 energy without entropy= -0.661480840993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2539956E-03 (-0.5022877E-03) number of electron 560.0000037 magnetization augmentation part 34.6403505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.4258 1.0701 1.0701 0.8352 free energy = -0.661481094988E+03 energy without entropy= -0.661481094988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1842115E-03 (-0.1002865E-03) number of electron 560.0000038 magnetization augmentation part 34.6415321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.5102 1.0750 1.0750 1.0234 1.0234 free energy = -0.661481279200E+03 energy without entropy= -0.661481279200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1733376E-03 (-0.1227022E-04) number of electron 560.0000038 magnetization augmentation part 34.6421064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 2.7694 1.6826 1.1811 0.8860 1.0014 1.0014 free energy = -0.661481452537E+03 energy without entropy= -0.661481452537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2601104E-03 (-0.1060239E-04) number of electron 560.0000038 magnetization augmentation part 34.6421991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.6687 1.5989 1.5989 0.9503 0.9503 1.0225 1.0225 free energy = -0.661481712648E+03 energy without entropy= -0.661481712648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1277050E-03 (-0.3173055E-05) number of electron 560.0000038 magnetization augmentation part 34.6422088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 2.5546 2.0103 1.0605 1.0605 1.2471 1.2471 0.8624 0.8624 free energy = -0.661481840353E+03 energy without entropy= -0.661481840353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1095970E-03 (-0.1735981E-05) number of electron 560.0000038 magnetization augmentation part 34.6422164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.4158 2.4158 1.4436 1.4436 1.0023 1.0023 0.9486 0.9486 0.7463 free energy = -0.661481949950E+03 energy without entropy= -0.661481949950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1238482E-03 (-0.1628554E-05) number of electron 560.0000038 magnetization augmentation part 34.6422611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 3.2600 2.5132 1.8826 1.0557 1.0557 1.1930 1.1930 0.9762 0.8565 0.6977 free energy = -0.661482073798E+03 energy without entropy= -0.661482073798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8704825E-04 (-0.1436372E-05) number of electron 560.0000038 magnetization augmentation part 34.6422611 magnetization free energy = -0.661482160846E+03 energy without entropy= -0.661482160846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6212 2 -39.0567 3 -38.3868 4 -38.7026 5 -38.6212 6 -39.0567 7 -38.7026 8 -38.3868 9 -42.5060 10 -42.0401 11 -44.2335 12 -44.2496 13 -44.7836 14 -44.7836 15 -44.2496 16 -44.2335 17 -98.0667 18 -97.9197 19 -98.8075 20 -98.7896 21 -97.9197 22 -98.0667 23 -98.7896 24 -98.8075 25 -97.7747 26 -96.6501 27 -96.9101 28 -96.4581 29 -97.7747 30 -96.6501 31 -96.4581 32 -96.9101 33 -78.1070 34 -78.6484 35 -78.1094 36 -77.3959 37 -77.3794 38 -77.9111 39 -77.5308 40 -77.1500 41 -78.8770 42 -78.8209 43 -78.7462 44 -78.0243 45 -77.8208 46 -77.8149 47 -78.1824 48 -78.2545 49 -79.9651 50 -76.8674 51 -78.5301 52 -78.2305 53 -79.0284 54 -76.1343 55 -76.9855 56 -79.7248 57 -79.0709 58 -78.6916 59 -77.9266 60 -78.6484 61 -78.1070 62 -77.3959 63 -78.1094 64 -77.9111 65 -77.3794 66 -77.1500 67 -77.5308 68 -78.8209 69 -78.8770 70 -78.0243 71 -78.7462 72 -77.8150 73 -77.8208 74 -78.2545 75 -78.1824 76 -79.9651 77 -76.8674 78 -78.2305 79 -78.5301 80 -76.1343 81 -79.0284 82 -79.7248 83 -76.9855 84 -78.6916 85 -79.0708 86 -77.9266 87 -42.7960 88 -43.7562 89 -40.6370 90 -40.9703 91 -41.7884 92 -41.5331 93 -41.9890 94 -41.5526 95 -42.2929 96 -40.1801 97 -42.0279 98 -40.0076 99 -40.9602 100 -43.0836 101 -41.0699 102 -42.9259 103 -42.5184 104 -42.3631 105 -42.9377 106 -42.1294 107 -41.8229 108 -41.7129 109 -42.7960 110 -43.7563 111 -40.6371 112 -40.9703 113 -41.5331 114 -41.7884 115 -41.5525 116 -41.9890 117 -40.1802 118 -42.2928 119 -40.0076 120 -42.0279 121 -43.0836 122 -40.9603 123 -42.9259 124 -41.0699 125 -42.3632 126 -42.5184 127 -42.1293 128 -42.9377 129 -41.8230 130 -41.7129 E-fermi : -2.6824 XC(G=0): -4.1742 alpha+bet : -3.3226 Fermi energy: -2.6823761838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7889 2.00000 2 -31.7889 2.00000 3 -31.4411 2.00000 4 -31.4315 2.00000 5 -31.3412 2.00000 6 -31.3412 2.00000 7 -31.1221 2.00000 8 -31.1173 2.00000 9 -27.0720 2.00000 10 -27.0714 2.00000 11 -27.0618 2.00000 12 -27.0612 2.00000 13 -26.3727 2.00000 14 -26.3703 2.00000 15 -26.3649 2.00000 16 -26.3612 2.00000 17 -24.4600 2.00000 18 -24.4600 2.00000 19 -24.2829 2.00000 20 -24.2828 2.00000 21 -23.8605 2.00000 22 -23.8308 2.00000 23 -23.6032 2.00000 24 -23.6032 2.00000 25 -23.4764 2.00000 26 -23.4408 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0.253E+01 0.198E+01 0.775E+01 0.113E-03 -.518E-04 0.316E-04 -.174E+02 -.546E+01 0.305E+02 0.197E+02 0.612E+01 -.375E+02 -.228E+01 -.680E+00 0.727E+01 0.534E-04 0.780E-04 0.161E-03 0.754E+02 -.133E+02 -.771E+02 -.831E+02 0.152E+02 0.778E+02 0.782E+01 -.178E+01 -.654E+00 0.902E-04 0.999E-04 0.122E-03 ----------------------------------------------------------------------------------------------- 0.180E-06 -.530E-04 0.796E-04 -.611E-12 0.222E-12 -.155E-11 -.266E-14 -.309E-13 0.174E-13 -.139E-07 0.716E-07 -.104E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27427 8.00878 3.62036 -0.022668 -0.002918 -0.007590 4.93747 8.09978 6.03868 0.043347 -0.009013 -0.001080 5.57809 12.99583 6.15946 0.041708 0.040111 -0.067934 5.60748 3.03011 5.84332 0.000239 0.003441 -0.064937 0.12733 0.01902 6.34036 0.022668 0.002918 0.007590 3.46413 -0.07198 3.92205 -0.043347 0.009013 0.001080 2.79412 4.99769 4.11740 -0.000239 -0.003441 0.064937 2.82351 11.08757 3.80127 -0.041708 -0.040111 0.067934 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.21151 4.21765 0.76890 0.270724 -0.398147 -0.308636 1.34815 12.31239 9.02318 0.234055 0.293431 -0.027587 5.17699 0.04236 0.96640 0.293396 -0.028599 0.127569 3.22461 7.98544 8.99432 -0.293396 0.028599 -0.127569 7.05345 11.77101 0.93755 -0.234055 -0.293431 0.027587 6.19009 3.81015 9.19182 -0.270724 0.398147 0.308636 8.43703 13.31940 8.00288 0.338334 0.379489 0.144546 8.54475 2.75407 7.88884 0.119076 -0.539059 0.693130 3.76861 10.82427 8.05160 -0.473288 -0.010604 -0.424933 3.72674 5.28562 8.08602 -0.771096 -0.072797 0.572574 9.45868 5.27373 2.07189 -0.119076 0.539059 -0.693130 -0.03543 10.76400 1.95785 -0.338334 -0.379489 -0.144546 4.67486 2.74218 1.87470 0.771096 0.072797 -0.572574 4.63299 13.25913 1.90913 0.473288 0.010604 0.424933 1.68693 7.99526 6.04437 0.064393 -0.044610 0.328466 7.80382 7.90393 7.05386 0.183876 0.044203 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0.003113 0.184113 8.69097 2.65027 6.40725 -0.047177 -0.209966 -0.283164 3.89113 10.70421 6.57891 0.110520 0.098533 0.839312 4.04024 5.31024 6.65420 -0.100823 0.077017 0.026087 1.27147 8.14796 8.96589 -0.157607 0.036227 0.069721 2.25620 7.70040 0.30156 0.200229 0.071238 0.120705 7.51956 10.75599 5.74827 -0.013766 0.057299 0.005882 7.50054 5.22814 5.76877 -0.128638 -0.159156 -0.055511 2.08562 14.12298 9.35046 -0.343953 -0.038269 -0.004845 2.28173 1.90092 9.49503 0.127645 -0.014797 0.075306 7.16214 9.86398 9.59898 0.154913 0.051462 0.092642 6.92058 5.65324 9.39598 -0.048180 0.088799 0.138777 0.86753 10.95203 5.92079 -0.105460 0.089183 -0.143868 0.83292 4.99272 6.09970 -0.052681 -0.102473 -0.253479 2.83809 8.12461 3.29274 0.146213 0.026697 -0.007180 4.06574 3.96510 1.24357 -0.223060 -0.246065 -0.005222 4.07630 12.04659 1.32834 -0.026575 0.535696 0.173980 9.07918 3.94734 1.56716 0.106485 -0.210483 -0.021288 8.87713 12.06203 1.46477 -0.051083 -0.100912 -0.022409 1.37293 5.47039 1.81929 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0.36175 -0.154913 -0.051462 -0.092642 7.56868 3.03508 3.86103 0.052681 0.102473 0.253479 7.53407 13.13137 4.03994 0.105460 -0.089183 0.143868 5.56351 -0.09681 6.66798 -0.146213 -0.026697 0.007180 1.10078 8.11385 7.96500 -0.377874 -0.036241 0.440322 0.52528 7.74198 9.44774 0.176991 0.048397 -0.353166 2.03524 7.89164 1.23958 0.091807 -0.120468 -0.305189 2.95122 8.35070 0.08708 -0.158821 -0.100194 0.024871 6.91264 10.45680 5.00731 0.016288 0.044396 0.049685 6.86913 5.53967 5.05696 -0.050153 0.002029 -0.043469 7.69267 9.94336 6.28894 0.078713 0.043420 0.018936 7.72353 6.06728 6.26156 0.007462 -0.055051 0.057402 2.65591 14.37132 8.56765 -0.301713 -0.078879 0.279868 2.57426 2.16284 8.59838 -0.030566 -0.097223 0.177222 1.18674 14.56173 9.17804 0.439690 0.164760 0.002646 1.30882 1.83979 9.39703 0.040311 0.020981 -0.073547 7.66583 10.51063 9.06756 -0.013261 0.048616 0.118993 7.78561 5.87011 8.98400 -0.211761 -0.265030 -0.053442 6.26290 9.88894 9.22705 -0.040274 -0.000884 0.022667 6.27146 6.34894 9.13024 -0.022777 -0.043063 -0.013304 0.93925 9.96759 5.90094 -0.009574 -0.085052 -0.100982 0.90883 5.96956 6.07574 0.002433 0.200780 0.027991 1.15725 11.17418 6.82031 0.162522 -0.093761 0.166175 0.98971 4.75868 7.03528 0.038929 -0.065191 0.274919 2.57722 8.02787 4.24004 -0.004412 0.016277 -0.225654 3.79431 7.90162 3.24722 -0.100544 -0.052574 -0.065456 7.30083 -0.08605 1.99572 0.377874 0.036241 -0.440322 7.87633 0.28582 0.51299 -0.176991 -0.048397 0.353166 6.36636 0.13616 8.72114 -0.091807 0.120468 0.305189 5.45039 -0.32290 9.87364 0.158821 0.100194 -0.024871 1.53247 2.48813 4.90376 0.050153 -0.002029 0.043469 1.48897 13.62660 4.95341 -0.016288 -0.044396 -0.049685 0.67807 1.96052 3.69917 -0.007462 0.055051 -0.057402 0.70893 14.14004 3.67179 -0.078713 -0.043420 -0.018936 5.82734 5.86496 1.36235 0.030566 0.097223 -0.177222 5.74569 9.71208 1.39308 0.301713 0.078879 -0.279868 7.09278 6.18801 0.56369 -0.040311 -0.020981 0.073547 7.21486 9.52167 0.78268 -0.439690 -0.164760 -0.002646 0.61599 2.15769 0.97672 0.211761 0.265030 0.053442 0.73577 13.57277 0.89316 0.013261 -0.048616 -0.118993 2.13015 1.67886 0.83049 0.022777 0.043063 0.013304 2.13870 14.19446 0.73367 0.040274 0.000884 -0.022667 7.49277 2.05824 3.88499 -0.002433 -0.200780 -0.027991 7.46235 14.11581 4.05978 0.009574 0.085052 0.100982 7.41190 3.26912 2.92544 -0.038929 0.065191 -0.274919 7.24435 12.90922 3.14041 -0.162522 0.093761 -0.166175 5.82438 -0.00007 5.72069 0.004412 -0.016277 0.225654 4.60729 0.12618 6.71351 0.100544 0.052574 0.065456 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000053 0.000069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.1144245638 eV energy without entropy= -671.1144245638 energy(sigma->0) = -671.11442456 d Force = 0.1818892E+00[ 0.136E+00, 0.228E+00] d Energy = 0.1806645E+00 0.122E-02 d Force = 0.7844115E+02[ 0.791E+02, 0.778E+02] d Ewald = 0.7844248E+02-0.133E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.180665 1 .order -0.181889 -0.228223 -0.135556 (g-gl).g = 0.162E+01 g.g = 0.137E+01 gl.gl = 0.140E+01 g(Force) = 0.137E+01 g(Stress)= 0.000E+00 ortho =-0.101E+00 gamma = 1.15513 trial = 0.18185 opt step = 0.52730 (harmonic = 0.44787) maximal distance =0.09995143 next E = -671.234780 (d E = -0.30102) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4211903E+00 (-0.2560976E+02) number of electron 559.9999987 magnetization augmentation part 34.5843101 magnetization free energy = -0.661060883517E+03 energy without entropy= -0.661060883517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5666928E+00 (-0.6326078E+00) number of electron 559.9999986 magnetization augmentation part 34.6570996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.661627576279E+03 energy without entropy= -0.661627576279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3924198E-01 (-0.1574346E-01) number of electron 559.9999986 magnetization augmentation part 34.6058239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 1.0086 1.8837 free energy = -0.661588334300E+03 energy without entropy= -0.661588334300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1093679E-01 (-0.9626767E-02) number of electron 559.9999986 magnetization augmentation part 34.5756819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.2407 0.9828 0.9828 free energy = -0.661577397507E+03 energy without entropy= -0.661577397507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7901188E-03 (-0.1811008E-02) number of electron 559.9999986 magnetization augmentation part 34.5841754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.4168 1.0495 1.0495 0.8491 free energy = -0.661578187626E+03 energy without entropy= -0.661578187626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5519572E-03 (-0.3202584E-03) number of electron 559.9999986 magnetization augmentation part 34.5859364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.5457 1.0599 1.0599 1.0566 1.0566 free energy = -0.661578739583E+03 energy without entropy= -0.661578739583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5067168E-03 (-0.5000900E-04) number of electron 559.9999986 magnetization augmentation part 34.5880410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 2.7731 1.5504 1.1971 0.8827 1.0060 1.0060 free energy = -0.661579246300E+03 energy without entropy= -0.661579246300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6224027E-03 (-0.2672047E-04) number of electron 559.9999986 magnetization augmentation part 34.5875757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.6439 1.6344 1.4726 0.9435 0.9435 1.0261 1.0261 free energy = -0.661579868703E+03 energy without entropy= -0.661579868703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3191574E-03 (-0.8245869E-05) number of electron 559.9999986 magnetization augmentation part 34.5876824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.5331 2.1289 1.1940 1.1940 1.0497 1.0497 0.9132 0.9132 free energy = -0.661580187860E+03 energy without entropy= -0.661580187860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3480914E-03 (-0.4977537E-05) number of electron 559.9999986 magnetization augmentation part 34.5877778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.6646 2.6646 1.4867 1.4597 1.0175 1.0175 0.9674 0.9674 0.8673 free energy = -0.661580535952E+03 energy without entropy= -0.661580535952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3687749E-03 (-0.6460768E-05) number of electron 559.9999986 magnetization augmentation part 34.5878108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 3.9714 2.5537 1.8249 1.0486 1.0486 1.1793 1.0965 1.0965 0.9013 0.9013 free energy = -0.661580904727E+03 energy without entropy= -0.661580904727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1725763E-03 (-0.4219855E-05) number of electron 559.9999986 magnetization augmentation part 34.5877208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 4.3725 2.5114 1.7701 1.0306 1.0306 1.3326 1.1781 1.1781 0.9104 0.9104 0.7057 free energy = -0.661581077303E+03 energy without entropy= -0.661581077303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5133350E-04 (-0.8788580E-06) number of electron 559.9999986 magnetization augmentation part 34.5877208 magnetization free energy = -0.661581128637E+03 energy without entropy= -0.661581128637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6577 2 -39.0787 3 -38.4129 4 -38.7078 5 -38.6577 6 -39.0787 7 -38.7078 8 -38.4129 9 -42.5803 10 -42.0705 11 -44.1808 12 -44.1777 13 -44.7543 14 -44.7543 15 -44.1777 16 -44.1808 17 -98.0829 18 -98.0049 19 -98.8187 20 -98.8191 21 -98.0049 22 -98.0830 23 -98.8191 24 -98.8187 25 -97.7767 26 -96.6667 27 -96.9694 28 -96.4792 29 -97.7767 30 -96.6667 31 -96.4792 32 -96.9694 33 -78.1706 34 -78.5724 35 -78.0091 36 -77.5332 37 -77.3382 38 -77.8788 39 -77.6025 40 -77.3245 41 -78.8332 42 -78.7621 43 -78.6254 44 -78.2373 45 -77.9232 46 -77.8466 47 -78.2894 48 -78.2299 49 -80.0129 50 -76.9349 51 -78.5566 52 -78.2651 53 -79.1628 54 -76.2238 55 -76.9786 56 -79.7041 57 -79.0696 58 -78.7390 59 -77.8812 60 -78.5724 61 -78.1706 62 -77.5332 63 -78.0091 64 -77.8788 65 -77.3382 66 -77.3245 67 -77.6025 68 -78.7621 69 -78.8332 70 -78.2373 71 -78.6254 72 -77.8466 73 -77.9232 74 -78.2299 75 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2.00000 6 -31.3787 2.00000 7 -31.1487 2.00000 8 -31.1434 2.00000 9 -27.0047 2.00000 10 -27.0040 2.00000 11 -26.9761 2.00000 12 -26.9754 2.00000 13 -26.3866 2.00000 14 -26.3828 2.00000 15 -26.3048 2.00000 16 -26.3021 2.00000 17 -24.5064 2.00000 18 -24.5064 2.00000 19 -24.2434 2.00000 20 -24.2434 2.00000 21 -23.8729 2.00000 22 -23.8441 2.00000 23 -23.7617 2.00000 24 -23.7616 2.00000 25 -23.5165 2.00000 26 -23.4825 2.00000 27 -23.1767 2.00000 28 -23.1742 2.00000 29 -23.1190 2.00000 30 -23.1186 2.00000 31 -23.0736 2.00000 32 -23.0696 2.00000 33 -22.9716 2.00000 34 -22.9712 2.00000 35 -22.9348 2.00000 36 -22.9318 2.00000 37 -22.8922 2.00000 38 -22.8908 2.00000 39 -22.7608 2.00000 40 -22.7595 2.00000 41 -22.6694 2.00000 42 -22.6678 2.00000 43 -22.5944 2.00000 44 -22.5944 2.00000 45 -22.3788 2.00000 46 -22.3713 2.00000 47 -22.3002 2.00000 48 -22.2996 2.00000 49 -22.2378 2.00000 50 -22.2339 2.00000 51 -22.2028 2.00000 52 -22.2023 2.00000 53 -22.0744 2.00000 54 -22.0740 2.00000 55 -22.0688 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----------------------------------------------------------------------------------- total drift: 0.000045 -0.000037 0.000164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.2100576872 eV energy without entropy= -671.2100576872 energy(sigma->0) = -671.21005769 d Force = 0.9819049E-01[-0.611E-01, 0.257E+00] d Energy = 0.9563312E-01 0.256E-02 d Force = 0.1523869E+03[ 0.155E+03, 0.150E+03] d Ewald = 0.1524052E+03-0.182E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3890129E-01 (-0.1184197E+02) number of electron 559.9999970 magnetization augmentation part 34.6039433 magnetization free energy = -0.661619978593E+03 energy without entropy= -0.661619978593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2433649E+00 (-0.2746570E+00) number of electron 559.9999970 magnetization augmentation part 34.6152990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 0.9118 free energy = -0.661863343471E+03 energy without entropy= -0.661863343471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1681670E-01 (-0.6529810E-02) number of electron 559.9999970 magnetization augmentation part 34.6010358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.0349 1.7067 free energy = -0.661846526768E+03 energy without entropy= -0.661846526768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5812779E-02 (-0.4016934E-02) number of electron 559.9999970 magnetization augmentation part 34.5967700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.1231 0.9603 0.9603 free energy = -0.661840713989E+03 energy without entropy= -0.661840713989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3249133E-03 (-0.7133398E-03) number of electron 559.9999970 magnetization augmentation part 34.5963080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.3427 1.0223 1.0223 0.8493 free energy = -0.661841038902E+03 energy without entropy= -0.661841038902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1823060E-03 (-0.1358661E-03) number of electron 559.9999970 magnetization augmentation part 34.5959283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 2.4245 1.0114 1.0114 1.0814 1.0814 free energy = -0.661841221208E+03 energy without entropy= -0.661841221208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1425239E-03 (-0.1655432E-04) number of electron 559.9999970 magnetization augmentation part 34.5966796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.5594 1.7014 1.0027 1.0027 1.1153 0.8358 free energy = -0.661841363732E+03 energy without entropy= -0.661841363732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1938412E-03 (-0.1338798E-04) number of electron 559.9999970 magnetization augmentation part 34.5968206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.6385 1.5353 1.5353 0.9573 0.9573 1.0354 1.0354 free energy = -0.661841557573E+03 energy without entropy= -0.661841557573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1282926E-03 (-0.4848469E-05) number of electron 559.9999970 magnetization augmentation part 34.5967192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.6016 1.8202 1.0372 1.0372 1.2444 1.2444 0.8804 0.8804 free energy = -0.661841685866E+03 energy without entropy= -0.661841685866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8759449E-04 (-0.1796056E-05) number of electron 559.9999970 magnetization augmentation part 34.5967192 magnetization free energy = -0.661841773460E+03 energy without entropy= -0.661841773460E+03 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0.093618 0.150618 5.44054 -0.36718 9.89819 0.130616 0.143020 0.007252 1.52933 2.50165 4.89309 0.124435 -0.048085 0.123097 1.48103 13.62232 4.94319 0.008305 -0.027640 -0.013261 0.67645 1.97546 3.69047 0.012936 0.107262 -0.029332 0.70220 14.14515 3.66572 -0.095082 -0.079550 -0.017693 5.79397 5.88705 1.32000 -0.032085 0.041361 0.021458 5.72127 9.64828 1.34945 0.265050 0.070853 -0.241308 7.05270 6.18838 0.50616 -0.086074 -0.027034 0.080245 7.17551 9.48678 0.73129 -0.011417 -0.455160 0.047055 0.59084 2.17223 0.95759 0.331433 0.264747 0.078601 0.72308 13.52587 0.82092 -0.011557 0.020623 -0.129753 2.11017 1.68737 0.78490 0.038967 -0.000992 0.073923 2.10622 14.18202 0.66018 0.063160 0.026135 -0.029610 7.49258 2.05737 3.85684 0.012593 -0.104259 0.010288 7.46062 14.13198 4.07883 0.039492 0.000427 0.125258 7.43352 3.27944 2.90177 0.056452 -0.015784 0.171628 7.23206 12.93149 3.15530 -0.120854 0.131236 -0.069964 5.81847 -0.00068 5.70604 0.042667 -0.002277 0.134281 4.63404 0.15678 6.72279 -0.024559 0.063399 0.079644 ----------------------------------------------------------------------------------- total drift: -0.000019 -0.000042 -0.000026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.4577415770 eV energy without entropy= -671.4577415770 energy(sigma->0) = -671.45774158 d Force = 0.2494701E+00[ 0.178E+00, 0.321E+00] d Energy = 0.2476839E+00 0.179E-02 d Force = 0.6605235E+02[ 0.673E+02, 0.648E+02] d Ewald = 0.6605101E+02 0.134E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.247684 1 .order -0.249470 -0.320830 -0.178110 (g-gl).g = 0.121E+01 g.g = 0.144E+01 gl.gl = 0.137E+01 g(Force) = 0.144E+01 g(Stress)= 0.000E+00 ortho =-0.177E+00 gamma = 0.88532 trial = 0.25094 opt step = 0.63800 (harmonic = 0.56411) maximal distance =0.12343204 next E = -671.588549 (d E = -0.37849) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4252625E+00 (-0.2813429E+02) number of electron 559.9999987 magnetization augmentation part 34.6120403 magnetization free energy = -0.661416423362E+03 energy without entropy= -0.661416423362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6106663E+00 (-0.6922596E+00) number of electron 559.9999987 magnetization augmentation part 34.6458358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.662027089695E+03 energy without entropy= -0.662027089695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4261341E-01 (-0.1723326E-01) number of electron 559.9999987 magnetization augmentation part 34.6108550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 1.0269 1.6699 free energy = -0.661984476283E+03 energy without entropy= -0.661984476283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1400169E-01 (-0.1008778E-01) number of electron 559.9999987 magnetization augmentation part 34.5968950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.0995 0.9635 0.9635 free energy = -0.661970474596E+03 energy without entropy= -0.661970474596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5108845E-03 (-0.1763703E-02) number of electron 559.9999987 magnetization augmentation part 34.5975564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 2.3548 1.0146 1.0146 0.8392 free energy = -0.661970985481E+03 energy without entropy= -0.661970985481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4445126E-03 (-0.3287271E-03) number of electron 559.9999987 magnetization augmentation part 34.5970753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.4113 1.0203 1.0203 1.0636 1.0636 free energy = -0.661971429993E+03 energy without entropy= -0.661971429993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2574516E-03 (-0.4762563E-04) number of electron 559.9999987 magnetization augmentation part 34.5989935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.5065 1.6489 1.0076 1.0076 1.0942 0.8020 free energy = -0.661971687445E+03 energy without entropy= -0.661971687445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3582908E-03 (-0.2707020E-04) number of electron 559.9999987 magnetization augmentation part 34.5989462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 2.6332 1.6620 1.3393 1.0142 1.0142 0.9456 0.9456 free energy = -0.661972045736E+03 energy without entropy= -0.661972045736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2408000E-03 (-0.9678404E-05) number of electron 559.9999987 magnetization augmentation part 34.5987829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.5924 1.9744 1.2207 1.2207 1.0118 1.0118 0.9194 0.9194 free energy = -0.661972286536E+03 energy without entropy= -0.661972286536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2138872E-03 (-0.4865975E-05) number of electron 559.9999987 magnetization augmentation part 34.5988189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.3891 2.3891 1.8171 0.9867 0.9867 1.1059 1.1059 0.9138 0.9138 free energy = -0.661972500423E+03 energy without entropy= -0.661972500423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2157278E-03 (-0.3976932E-05) number of electron 559.9999987 magnetization augmentation part 34.5988976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 3.7272 2.6061 1.7881 1.0309 1.0309 1.1901 1.0695 1.0695 0.8827 0.8827 free energy = -0.661972716151E+03 energy without entropy= -0.661972716151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1527023E-03 (-0.4327606E-05) number of electron 559.9999987 magnetization augmentation part 34.5989828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 4.0606 2.6470 1.6669 1.0164 1.0164 1.2817 1.2087 1.2087 0.8881 0.8881 0.7561 free energy = -0.661972868853E+03 energy without entropy= -0.661972868853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5254646E-04 (-0.1453851E-05) number of electron 559.9999987 magnetization augmentation part 34.5989828 magnetization free energy = -0.661972921400E+03 energy without entropy= -0.661972921400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6256 2 -39.0791 3 -38.3853 4 -38.7346 5 -38.6256 6 -39.0791 7 -38.7346 8 -38.3853 9 -42.4944 10 -41.9834 11 -44.4152 12 -44.2233 13 -44.7276 14 -44.7276 15 -44.2233 16 -44.4153 17 -98.0110 18 -98.0536 19 -98.7374 20 -98.8123 21 -98.0536 22 -98.0110 23 -98.8123 24 -98.7374 25 -97.8180 26 -96.6725 27 -97.0054 28 -96.5052 29 -97.8180 30 -96.6725 31 -96.5052 32 -97.0054 33 -77.9769 34 -78.7726 35 -77.9047 36 -77.4892 37 -77.3791 38 -78.0723 39 -77.6411 40 -77.5242 41 -78.6803 42 -78.5996 43 -78.7459 44 -78.3529 45 -77.7057 46 -77.6904 47 -78.2907 48 -78.0724 49 -80.0720 50 -77.1222 51 -78.4918 52 -78.2328 53 -79.4217 54 -76.3903 55 -76.9443 56 -79.7206 57 -79.0002 58 -78.6828 59 -77.8377 60 -78.7726 61 -77.9769 62 -77.4892 63 -77.9047 64 -78.0723 65 -77.3791 66 -77.5242 67 -77.6411 68 -78.5996 69 -78.6803 70 -78.3529 71 -78.7459 72 -77.6904 73 -77.7057 74 -78.0724 75 -78.2906 76 -80.0720 77 -77.1222 78 -78.2328 79 -78.4918 80 -76.3903 81 -79.4217 82 -79.7206 83 -76.9443 84 -78.6828 85 -79.0002 86 -77.8377 87 -43.1044 88 -43.9714 89 -40.9116 90 -41.1703 91 -41.8325 92 -41.6216 93 -41.9195 94 -41.4819 95 -42.7617 96 -40.4087 97 -42.7528 98 -40.3158 99 -40.8412 100 -43.1761 101 -40.8486 102 -42.8915 103 -42.4586 104 -42.2090 105 -42.6318 106 -42.0515 107 -41.7690 108 -41.7405 109 -43.1045 110 -43.9714 111 -40.9117 112 -41.1703 113 -41.6216 114 -41.8325 115 -41.4819 116 -41.9195 117 -40.4088 118 -42.7617 119 -40.3158 120 -42.7527 121 -43.1761 122 -40.8412 123 -42.8915 124 -40.8485 125 -42.2089 126 -42.4586 127 -42.0516 128 -42.6317 129 -41.7689 130 -41.7405 E-fermi : -2.8675 XC(G=0): -4.1846 alpha+bet : -3.3226 Fermi energy: -2.8674759870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8089 2.00000 2 -31.8089 2.00000 3 -31.4754 2.00000 4 -31.4622 2.00000 5 -31.3490 2.00000 6 -31.3490 2.00000 7 -31.1206 2.00000 8 -31.1144 2.00000 9 -27.1050 2.00000 10 -27.1044 2.00000 11 -27.0478 2.00000 12 -27.0470 2.00000 13 -26.4428 2.00000 14 -26.4396 2.00000 15 -26.3184 2.00000 16 -26.3164 2.00000 17 -24.6657 2.00000 18 -24.6657 2.00000 19 -24.2740 2.00000 20 -24.2740 2.00000 21 -24.1351 2.00000 22 -24.1351 2.00000 23 -23.7250 2.00000 24 -23.6917 2.00000 25 -23.4232 2.00000 26 -23.3981 2.00000 27 -23.2669 2.00000 28 -23.2474 2.00000 29 -23.1175 2.00000 30 -23.1139 2.00000 31 -23.0893 2.00000 32 -23.0848 2.00000 33 -22.9259 2.00000 34 -22.9230 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0.80996 0.048728 -0.233221 -0.014493 1.39858 12.40516 8.94060 0.071640 -0.181745 -0.244873 5.30551 0.04977 1.09986 -0.053823 -0.055116 0.208497 3.09609 7.97803 8.86086 0.053823 0.055116 -0.208497 7.00303 11.67824 1.02012 -0.071640 0.181745 0.244873 6.21694 3.76905 9.15077 -0.048728 0.233221 0.014493 8.43847 13.33940 8.00644 0.364692 -0.750155 -0.362213 8.54680 2.73136 7.87623 -0.124916 0.981855 -1.060110 3.75423 10.80984 8.04314 0.040407 0.005591 0.971198 3.73564 5.29602 8.12125 1.338092 0.562696 -0.744685 9.45664 5.29644 2.08450 0.124916 -0.981855 1.060110 -0.03687 10.74400 1.95429 -0.364692 0.750155 0.362213 4.66596 2.73178 1.83948 -1.338092 -0.562696 0.744685 4.64738 13.27356 1.91758 -0.040407 -0.005591 -0.971198 1.75630 7.97134 6.04207 0.067193 -0.034299 0.634035 7.86878 7.89426 7.00529 0.224064 0.027021 -0.000400 2.66362 14.09763 6.41584 -0.069803 -0.135626 0.176458 2.83193 1.81105 6.29772 0.000435 0.010093 -0.057969 6.64530 0.05646 3.91865 -0.067193 0.034299 -0.634035 0.53282 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1.12478 8.17703 8.96652 0.630568 0.249366 0.049404 2.40528 7.63659 0.22105 0.152013 0.167092 0.102194 7.52701 10.75604 5.76746 0.002001 0.036299 0.080295 7.47796 5.19650 5.79620 -0.073884 -0.019620 0.030037 2.11824 14.16983 9.38997 0.253522 -0.237701 0.351529 2.34966 1.86075 9.56353 0.034485 -0.075992 0.079660 7.25272 9.82524 9.62651 -0.540967 0.237290 -0.189993 6.95055 5.61359 9.39318 -0.492134 0.057407 0.366362 0.86822 10.92892 5.88786 0.178533 0.005628 0.526192 0.81250 4.98685 6.12520 0.167704 0.399212 0.277434 2.83005 8.16724 3.31811 0.015964 0.140991 -0.194886 4.05472 3.94715 1.19354 -0.068773 -0.402275 0.009833 4.08128 12.06920 1.32323 0.177699 0.405119 -0.011898 9.14363 3.91736 1.61915 0.278958 0.653851 -0.050848 8.85123 12.05555 1.46305 0.066410 -0.735930 0.077324 1.37202 5.54611 1.91965 -0.309423 -0.143466 -0.355769 1.37187 10.81138 1.63367 -0.043788 0.007345 -0.060729 8.70350 6.31619 1.40020 -0.146910 0.699724 -0.276337 8.84825 9.60110 1.35046 -0.223535 -0.144623 -0.300621 3.95503 1.46189 1.22661 0.346271 0.346937 0.013986 4.07859 14.56254 1.26033 0.647227 -0.374792 0.461830 6.07263 2.57687 1.52607 0.602714 0.010196 -0.305249 6.16262 13.33896 1.57562 -0.279082 -0.127503 0.093204 9.26425 5.40366 3.58289 -0.055573 0.350915 -0.596025 9.32521 10.68204 3.45043 0.106539 0.096395 -0.234505 4.34360 2.70342 3.28591 0.124274 0.267844 -0.584710 4.48365 13.35162 3.36172 -0.167769 0.375347 0.563958 7.27682 -0.14923 0.99421 -0.630568 -0.249366 -0.049404 5.99632 0.39121 9.73968 -0.152013 -0.167092 -0.102194 0.92364 2.83130 4.16452 0.073884 0.019620 -0.030037 0.87459 13.32736 4.19327 -0.002001 -0.036299 -0.080295 6.05194 6.16705 0.39720 -0.034485 0.075992 -0.079660 6.28336 9.91357 0.57076 -0.253522 0.237701 -0.351529 1.45105 2.41421 0.56755 0.492134 -0.057407 -0.366362 1.14888 14.25816 0.33422 0.540967 -0.237290 0.189993 7.58910 3.04095 3.83552 -0.167704 -0.399212 -0.277434 7.53338 13.15448 4.07286 -0.178533 -0.005628 -0.526192 5.57155 -0.13944 6.64262 -0.015964 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6.80067 -0.038849 -0.214109 -0.363636 0.95468 4.74228 7.07223 -0.093589 0.019829 -0.297099 2.58624 8.02889 4.26200 -0.047026 0.004298 -0.143086 3.75009 7.85213 3.23153 0.183443 -0.098181 -0.098371 7.48974 -0.11961 1.96996 0.551960 0.073213 -0.199353 7.91917 0.36124 0.48706 0.366310 0.181414 0.103347 6.38561 0.20328 8.86127 -0.064592 0.104434 0.125492 5.43673 -0.39197 9.91278 0.165021 0.262984 0.024387 1.52904 2.50915 4.88821 0.097186 -0.030241 0.097714 1.47630 13.61937 4.93676 0.010772 -0.021898 0.000281 0.67539 1.98476 3.68440 0.045926 0.234539 0.034782 0.69706 14.14775 3.66166 -0.094479 -0.138070 0.009550 5.77328 5.90059 1.29541 -0.010346 0.076282 -0.078393 5.71089 9.61103 1.31896 0.079532 0.002163 -0.059577 7.02714 6.18827 0.47240 -0.042829 -0.025723 0.069508 7.14936 9.46180 0.70070 0.319375 -0.637865 0.051230 0.58118 2.18448 0.94587 0.084327 0.195515 0.218999 0.71614 13.49839 0.77516 -0.073195 0.046349 -0.114324 2.09903 1.69211 0.75820 -0.042686 0.073166 0.071985 2.09148 14.17443 0.61712 -0.521507 0.115771 -0.223254 7.49228 2.05209 3.83983 0.059664 0.350594 0.032274 7.45977 14.14268 4.09150 0.074837 -0.128413 0.157716 7.44692 3.28552 2.88850 0.093589 -0.019829 0.297099 7.22205 12.94570 3.16006 0.038849 0.214109 0.363636 5.81536 -0.00109 5.69872 0.047026 -0.004298 0.143086 4.65151 0.17567 6.72920 -0.183443 0.098181 0.098371 ----------------------------------------------------------------------------------- total drift: 0.000009 0.000053 -0.000119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.5660782497 eV energy without entropy= -671.5660782497 energy(sigma->0) = -671.56607825 d Force = 0.1121121E+00[-0.505E-01, 0.275E+00] d Energy = 0.1083367E+00 0.378E-02 d Force = 0.1067765E+03[ 0.110E+03, 0.104E+03] d Ewald = 0.1067816E+03-0.501E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2328142E-01 (-0.1513236E+02) number of electron 559.9999987 magnetization augmentation part 34.6378294 magnetization free energy = -0.661949587429E+03 energy without entropy= -0.661949587429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3389490E+00 (-0.3838807E+00) number of electron 559.9999987 magnetization augmentation part 34.6431579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 1.0670 free energy = -0.662288536455E+03 energy without entropy= -0.662288536455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2545524E-01 (-0.1061696E-01) number of electron 559.9999987 magnetization augmentation part 34.6243768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 1.0447 1.6593 free energy = -0.662263081220E+03 energy without entropy= -0.662263081220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4742749E-02 (-0.4049838E-02) number of electron 559.9999987 magnetization augmentation part 34.6265606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 2.1235 1.0269 1.0269 free energy = -0.662258338471E+03 energy without entropy= -0.662258338471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1834734E-03 (-0.6909321E-03) number of electron 559.9999987 magnetization augmentation part 34.6236535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.3911 1.0850 1.0850 0.8211 free energy = -0.662258521944E+03 energy without entropy= -0.662258521944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2693362E-03 (-0.1029448E-03) number of electron 559.9999987 magnetization augmentation part 34.6235018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.4606 1.1932 1.1932 0.9907 0.9907 free energy = -0.662258791280E+03 energy without entropy= -0.662258791280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1939125E-03 (-0.1967171E-04) number of electron 559.9999987 magnetization augmentation part 34.6239604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 2.5714 1.8888 0.9962 0.9962 1.1142 0.8636 free energy = -0.662258985193E+03 energy without entropy= -0.662258985193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2154031E-03 (-0.1067484E-04) number of electron 559.9999987 magnetization augmentation part 34.6238928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.6614 1.7884 1.3139 0.9572 0.9572 1.0190 1.0190 free energy = -0.662259200596E+03 energy without entropy= -0.662259200596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1322370E-03 (-0.4420792E-05) number of electron 559.9999987 magnetization augmentation part 34.6238750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.6393 2.0112 1.1854 1.1854 1.0539 1.0539 0.9089 0.9089 free energy = -0.662259332833E+03 energy without entropy= -0.662259332833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1066987E-03 (-0.1676133E-05) number of electron 559.9999987 magnetization augmentation part 34.6239032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.6088 2.3872 1.4482 1.4482 1.0209 1.0209 0.9262 0.9262 0.7552 free energy = -0.662259439531E+03 energy without entropy= -0.662259439531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1099226E-03 (-0.1577343E-05) number of electron 559.9999987 magnetization augmentation part 34.6239124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 3.1391 2.5678 1.7733 1.0711 1.0711 1.3108 0.9709 0.9709 0.9244 0.7190 free energy = -0.662259549454E+03 energy without entropy= -0.662259549454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8033549E-04 (-0.1270659E-05) number of electron 559.9999987 magnetization augmentation part 34.6239124 magnetization free energy = -0.662259629790E+03 energy without entropy= -0.662259629790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6065 2 -39.1132 3 -38.3449 4 -38.8302 5 -38.6065 6 -39.1132 7 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-41.2176 91 -41.8388 92 -41.6854 93 -41.9376 94 -41.5577 95 -42.8478 96 -40.4039 97 -42.7279 98 -40.3200 99 -40.8632 100 -43.2260 101 -40.9307 102 -42.9907 103 -42.4785 104 -42.2754 105 -42.6809 106 -42.1394 107 -41.7486 108 -41.7219 109 -43.1127 110 -43.9456 111 -40.9421 112 -41.2176 113 -41.6854 114 -41.8387 115 -41.5577 116 -41.9377 117 -40.4039 118 -42.8479 119 -40.3200 120 -42.7280 121 -43.2260 122 -40.8632 123 -42.9907 124 -40.9307 125 -42.2754 126 -42.4785 127 -42.1395 128 -42.6808 129 -41.7485 130 -41.7219 E-fermi : -2.8859 XC(G=0): -4.1831 alpha+bet : -3.3226 Fermi energy: -2.8858525301 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8423 2.00000 2 -31.8423 2.00000 3 -31.5712 2.00000 4 -31.5569 2.00000 5 -31.3312 2.00000 6 -31.3312 2.00000 7 -31.0800 2.00000 8 -31.0735 2.00000 9 -27.1670 2.00000 10 -27.1663 2.00000 11 -27.0989 2.00000 12 -27.0981 2.00000 13 -26.4951 2.00000 14 -26.4916 2.00000 15 -26.3276 2.00000 16 -26.3256 2.00000 17 -24.6727 2.00000 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pair interactions contributing to vdW energy: 1251327 Edisp (eV): -9.57545 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 104582.30397103699.15091************ -174.59093 -243.06485 233.35225 Hartree113749.68425113086.96959************ -113.00568 -132.26978 241.53161 E(xc) -2505.06913 -2506.14764 -2503.40693 0.40759 -1.63074 0.61284 Local ************************213302.50043 304.37561 297.54416 -485.30576 n-local -665.67086 -671.30622 -685.34415 -2.07634 6.48480 -3.74603 augment 155.37677 158.35408 157.53445 -1.22596 4.90466 1.06636 Kinetic 10211.12799 10250.84715 10227.13022 -14.44798 72.75088 7.66891 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.98674 -9.99607 -7.87719 -0.43335 0.25039 0.09581 ------------------------------------------------------------------------------------- Total 4.59407 -9.67240 5.17253 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1.29566 -0.054870 -0.020505 0.014769 7.00771 6.18787 0.44834 0.026356 -0.023555 0.066984 7.13415 9.43516 0.67876 0.190044 -0.486074 -0.027669 0.57512 2.19605 0.94002 0.165309 0.209310 0.188233 0.71007 13.47868 0.73989 -0.053469 0.122290 -0.126002 2.09025 1.69655 0.73940 0.003987 0.004835 0.086404 2.07389 14.17031 0.58245 -0.389780 0.113066 -0.166861 7.49283 2.05269 3.82768 0.046339 0.288302 0.007754 7.46011 14.14894 4.10288 0.077293 -0.169137 0.156382 7.45802 3.28975 2.88250 0.021166 -0.004936 0.098333 7.21516 12.95895 3.16823 -0.021249 0.175555 0.224732 5.81366 -0.00145 5.69515 0.040081 -0.022863 0.195371 4.66206 0.19088 6.73519 -0.123814 0.059748 0.102918 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000084 -0.000288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.8350830052 eV energy without entropy= -671.8350830052 energy(sigma->0) = -671.83508301 d Force = 0.2692999E+00[ 0.133E+00, 0.405E+00] d Energy = 0.2690048E+00 0.295E-03 d Force = 0.7702773E+02[ 0.783E+02, 0.757E+02] d Ewald = 0.7702725E+02 0.484E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.269005 1 .order -0.269300 -0.405260 -0.133340 (g-gl).g = 0.154E+01 g.g = 0.166E+01 gl.gl = 0.144E+01 g(Force) = 0.166E+01 g(Stress)= 0.000E+00 ortho =-0.130E+00 gamma = 1.07541 trial = 0.26589 opt step = 0.39627 (harmonic = 0.39627) maximal distance =0.09299827 next E = -671.868070 (d E = -0.30199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2849347E-01 (-0.3644329E+01) number of electron 559.9999973 magnetization augmentation part 34.6361547 magnetization free energy = -0.662231055987E+03 energy without entropy= -0.662231055987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7888443E-01 (-0.9000789E-01) number of electron 559.9999973 magnetization augmentation part 34.6361880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 1.0437 free energy = -0.662309940421E+03 energy without entropy= -0.662309940421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5775092E-02 (-0.2313682E-02) number of electron 559.9999973 magnetization augmentation part 34.6329081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 1.0364 1.8139 free energy = -0.662304165329E+03 energy without entropy= -0.662304165329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1320383E-02 (-0.1139316E-02) number of electron 559.9999973 magnetization augmentation part 34.6344930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.1824 1.0007 1.0007 free energy = -0.662302844946E+03 energy without entropy= -0.662302844946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3553141E-04 (-0.1970763E-03) number of electron 559.9999973 magnetization augmentation part 34.6331160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.4425 1.0723 1.0723 0.8278 free energy = -0.662302880478E+03 energy without entropy= -0.662302880478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7682256E-04 (-0.3928253E-04) number of electron 559.9999973 magnetization augmentation part 34.6331160 magnetization free energy = -0.662302957300E+03 energy without entropy= -0.662302957300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5971 2 -39.1275 3 -38.3281 4 -38.8698 5 -38.5971 6 -39.1275 7 -38.8698 8 -38.3281 9 -42.5214 10 -42.1553 11 -44.5642 12 -44.2736 13 -44.7538 14 -44.7538 15 -44.2736 16 -44.5642 17 -97.9470 18 -98.0775 19 -98.6756 20 -98.8123 21 -98.0774 22 -97.9470 23 -98.8123 24 -98.6756 25 -97.8619 26 -96.7596 27 -97.0296 28 -96.5785 29 -97.8619 30 -96.7596 31 -96.5785 32 -97.0296 33 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-0.026412 0.092312 2.06527 14.16829 0.56544 -0.336545 0.115323 -0.145268 7.49309 2.05299 3.82172 0.040236 0.259280 -0.004390 7.46027 14.15200 4.10846 0.078776 -0.189567 0.155078 7.46347 3.29182 2.87957 -0.013211 0.003869 -0.000322 7.21178 12.96545 3.17224 -0.051162 0.156906 0.156165 5.81283 -0.00162 5.69339 0.036610 -0.033070 0.223954 4.66723 0.19834 6.73813 -0.079967 0.033486 0.103846 ----------------------------------------------------------------------------------- total drift: 0.000035 0.000079 -0.000272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.8682156258 eV energy without entropy= -671.8682156258 energy(sigma->0) = -671.86821563 d Force = 0.3295321E-01[ 0.522E-03, 0.654E-01] d Energy = 0.3313262E-01-0.179E-03 d Force = 0.3873006E+02[ 0.390E+02, 0.384E+02] d Ewald = 0.3873032E+02-0.261E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1203279E+00 (-0.6704525E+01) number of electron 560.0000029 magnetization augmentation part 34.6654965 magnetization free energy = -0.662423208422E+03 energy without entropy= -0.662423208422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1496724E+00 (-0.1704063E+00) number of electron 560.0000029 magnetization augmentation part 34.6671667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 1.0220 free energy = -0.662572880849E+03 energy without entropy= -0.662572880849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9688247E-02 (-0.4629015E-02) number of electron 560.0000029 magnetization augmentation part 34.6565452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 1.0624 1.6278 free energy = -0.662563192602E+03 energy without entropy= -0.662563192602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2664060E-02 (-0.1937633E-02) number of electron 560.0000029 magnetization augmentation part 34.6570005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.0569 0.9916 0.9916 free energy = -0.662560528542E+03 energy without entropy= -0.662560528542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1159187E-03 (-0.3413891E-03) number of electron 560.0000029 magnetization augmentation part 34.6558641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.3422 1.0685 1.0685 0.8376 free energy = -0.662560644461E+03 energy without entropy= -0.662560644461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2385717E-03 (-0.6919845E-04) number of electron 560.0000029 magnetization augmentation part 34.6554755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.4830 1.1497 1.1497 0.9828 0.9828 free energy = -0.662560883033E+03 energy without entropy= -0.662560883033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2460800E-03 (-0.9017187E-05) number of electron 560.0000029 magnetization augmentation part 34.6557982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 2.5882 1.8038 1.1317 0.8654 0.9991 0.9991 free energy = -0.662561129113E+03 energy without entropy= -0.662561129113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2817240E-03 (-0.1003368E-04) number of electron 560.0000029 magnetization augmentation part 34.6558851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.7043 1.8593 1.2096 1.0359 0.9377 1.0491 1.0491 free energy = -0.662561410837E+03 energy without entropy= -0.662561410837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1975655E-03 (-0.3924337E-05) number of electron 560.0000029 magnetization augmentation part 34.6556853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.7346 2.1643 1.2399 1.2399 0.9115 0.9115 1.0372 1.0372 free energy = -0.662561608402E+03 energy without entropy= -0.662561608402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1460047E-03 (-0.1835983E-05) number of electron 560.0000029 magnetization augmentation part 34.6557221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 3.0030 2.4246 1.4828 1.4828 1.0251 1.0251 0.9089 0.9089 0.8644 free energy = -0.662561754407E+03 energy without entropy= -0.662561754407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1426144E-03 (-0.1797629E-05) number of electron 560.0000029 magnetization augmentation part 34.6557270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 4.0095 2.5858 1.8452 1.0916 1.0916 1.2084 1.0460 1.0460 0.8741 0.7818 free energy = -0.662561897021E+03 energy without entropy= -0.662561897021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7961925E-04 (-0.1174621E-05) number of electron 560.0000029 magnetization augmentation part 34.6557270 magnetization free energy = -0.662561976640E+03 energy without entropy= -0.662561976640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6344 2 -39.1785 3 -38.3470 4 -38.8870 5 -38.6344 6 -39.1785 7 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-0.067275 0.065920 7.83051 5.81551 9.02495 -0.394727 -0.256316 -0.081252 6.35252 9.91617 9.41991 -0.184239 -0.033513 0.004954 6.32103 6.32655 9.24149 -0.093655 0.099901 -0.099414 0.94001 9.92999 5.84266 -0.065768 0.077307 -0.131755 0.90758 5.97077 6.14698 0.001869 0.130500 0.018303 1.19504 11.10711 6.78096 0.201240 -0.093429 0.240385 0.93109 4.73317 7.08507 0.018854 0.015080 0.001316 2.58936 8.03012 4.26650 -0.031404 0.034206 -0.228169 3.72863 7.81908 3.21723 0.016447 -0.001988 -0.099669 7.62939 -0.13654 1.94320 0.345255 -0.045323 -0.336271 7.95211 0.40837 0.48371 -0.084036 -0.194557 0.223354 6.39306 0.24927 8.95361 -0.005181 0.099847 0.021636 5.43660 -0.42018 9.93754 0.001795 0.119625 0.104288 1.53193 2.52020 4.88367 0.056260 -0.005980 0.032155 1.46923 13.61374 4.92645 -0.006428 -0.030983 -0.027226 0.67560 2.00934 3.67623 0.029584 0.178654 0.002293 0.68495 14.14601 3.65557 -0.107473 -0.102531 -0.027758 5.74037 5.92563 1.25141 -0.064591 0.058838 -0.079474 5.69498 9.55173 1.26974 -0.046894 0.056513 -0.123970 6.98631 6.18708 0.42181 -0.032289 -0.011680 0.034258 7.11852 9.39902 0.65279 -0.066066 -0.202986 -0.138312 0.57109 2.21229 0.93578 0.394727 0.256316 0.081252 0.70264 13.45880 0.69762 -0.073998 0.067275 -0.065920 2.08058 1.70125 0.71923 0.093655 -0.099901 0.099414 2.04908 14.16723 0.54082 0.184239 0.033513 -0.004954 7.49402 2.05703 3.81375 -0.001869 -0.130500 -0.018303 7.46160 14.15341 4.11806 0.065768 -0.077307 0.131755 7.47051 3.29463 2.87566 -0.018854 -0.015080 -0.001316 7.20657 12.97629 3.17976 -0.201240 0.093429 -0.240385 5.81224 -0.00232 5.69422 0.031404 -0.034206 0.228169 4.67297 0.20872 6.74349 -0.016447 0.001988 0.099669 ----------------------------------------------------------------------------------- total drift: 0.000021 0.000060 -0.000191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.1170268012 eV energy without entropy= -672.1170268012 energy(sigma->0) = -672.11702680 d Force = 0.2476970E+00[ 0.168E+00, 0.327E+00] d Energy = 0.2488112E+00-0.111E-02 d Force = 0.8095683E+02[ 0.815E+02, 0.804E+02] d Ewald = 0.8095565E+02 0.118E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.248811 1 .order -0.247697 -0.326982 -0.168412 (g-gl).g = 0.987E+00 g.g = 0.112E+01 gl.gl = 0.166E+01 g(Force) = 0.112E+01 g(Stress)= 0.000E+00 ortho = 0.400E-02 gamma = 0.59305 trial = 0.29197 opt step = 0.57816 (harmonic = 0.60205) maximal distance =0.09237616 next E = -672.200618 (d E = -0.33240) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3160661E-01 (-0.6438907E+01) number of electron 560.0000094 magnetization augmentation part 34.6829443 magnetization free energy = -0.662530290413E+03 energy without entropy= -0.662530290413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1441729E+00 (-0.1648147E+00) number of electron 560.0000094 magnetization augmentation part 34.6858920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.0089 free energy = -0.662674463360E+03 energy without entropy= -0.662674463360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9683204E-02 (-0.4480572E-02) number of electron 560.0000094 magnetization augmentation part 34.6757743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 1.0646 1.6359 free energy = -0.662664780156E+03 energy without entropy= -0.662664780156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2875631E-02 (-0.1957594E-02) number of electron 560.0000094 magnetization augmentation part 34.6756013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.0800 0.9933 0.9933 free energy = -0.662661904525E+03 energy without entropy= -0.662661904525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5878828E-06 (-0.3454017E-03) number of electron 560.0000094 magnetization augmentation part 34.6745431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 2.3622 1.0615 1.0615 0.8397 free energy = -0.662661905113E+03 energy without entropy= -0.662661905113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1787491E-03 (-0.7362416E-04) number of electron 560.0000094 magnetization augmentation part 34.6741942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 2.4894 1.1256 1.1256 0.9912 0.9912 free energy = -0.662662083862E+03 energy without entropy= -0.662662083862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1805067E-03 (-0.8797335E-05) number of electron 560.0000094 magnetization augmentation part 34.6744978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.5818 1.7473 1.1709 0.8630 0.9913 0.9913 free energy = -0.662662264368E+03 energy without entropy= -0.662662264368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2320434E-03 (-0.8963289E-05) number of electron 560.0000094 magnetization augmentation part 34.6745642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.6770 1.8817 1.1976 0.9750 0.9750 1.0246 1.0246 free energy = -0.662662496412E+03 energy without entropy= -0.662662496412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1587256E-03 (-0.3272202E-05) number of electron 560.0000094 magnetization augmentation part 34.6743895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 2.7244 2.1216 1.1939 1.1939 1.0517 1.0517 0.8847 0.8847 free energy = -0.662662655137E+03 energy without entropy= -0.662662655137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1241657E-03 (-0.1758620E-05) number of electron 560.0000094 magnetization augmentation part 34.6744048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 2.8560 2.3958 1.4346 1.4346 1.0048 1.0048 0.9167 0.9167 0.7488 free energy = -0.662662779303E+03 energy without entropy= -0.662662779303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1115010E-03 (-0.1244280E-05) number of electron 560.0000094 magnetization augmentation part 34.6744037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 3.8259 2.5704 1.7505 1.0844 1.0844 1.2972 1.0288 1.0288 0.8994 0.6778 free energy = -0.662662890804E+03 energy without entropy= -0.662662890804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8781629E-04 (-0.1168082E-05) number of electron 560.0000094 magnetization augmentation part 34.6744037 magnetization free energy = -0.662662978620E+03 energy without entropy= -0.662662978620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6703 2 -39.2260 3 -38.3694 4 -38.8964 5 -38.6703 6 -39.2260 7 -38.8964 8 -38.3694 9 -42.6504 10 -42.3700 11 -44.4115 12 -44.1712 13 -44.7893 14 -44.7893 15 -44.1712 16 -44.4115 17 -97.9278 18 -98.1484 19 -98.6662 20 -98.8189 21 -98.1484 22 -97.9278 23 -98.8189 24 -98.6662 25 -97.9168 26 -96.8780 27 -97.1231 28 -96.6426 29 -97.9168 30 -96.8780 31 -96.6426 32 -97.1231 33 -77.9162 34 -78.6386 35 -78.0266 36 -77.7310 37 -77.1463 38 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120 -42.5551 121 -43.2028 122 -41.0210 123 -43.1894 124 -41.3589 125 -42.6593 126 -42.6580 127 -42.3521 128 -42.9337 129 -41.7591 130 -41.6866 E-fermi : -3.0219 XC(G=0): -4.1942 alpha+bet : -3.3226 Fermi energy: -3.0219334651 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9537 2.00000 2 -31.9537 2.00000 3 -31.6390 2.00000 4 -31.6224 2.00000 5 -31.3973 2.00000 6 -31.3973 2.00000 7 -31.1041 2.00000 8 -31.0971 2.00000 9 -27.2532 2.00000 10 -27.2526 2.00000 11 -27.1576 2.00000 12 -27.1569 2.00000 13 -26.6701 2.00000 14 -26.6662 2.00000 15 -26.3515 2.00000 16 -26.3491 2.00000 17 -24.6436 2.00000 18 -24.6436 2.00000 19 -24.4176 2.00000 20 -24.4175 2.00000 21 -24.0695 2.00000 22 -24.0695 2.00000 23 -23.9385 2.00000 24 -23.9121 2.00000 25 -23.7107 2.00000 26 -23.6775 2.00000 27 -23.2249 2.00000 28 -23.2216 2.00000 29 -23.2015 2.00000 30 -23.2012 2.00000 31 -23.1370 2.00000 32 -23.1324 2.00000 33 -23.1283 2.00000 34 -23.1247 2.00000 35 -22.9891 2.00000 36 -22.9869 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0.030469 -0.025955 5.57625 6.21378 3.64383 -0.017564 -0.025816 0.117562 5.77738 10.01466 3.52121 0.080004 0.191908 -0.189590 4.31087 11.98244 8.65474 0.039735 0.137310 0.342273 4.36834 4.12097 8.80500 0.042239 0.586474 -0.129409 9.17436 12.07279 8.49567 0.420528 -0.296765 0.085522 8.79232 4.10611 8.30668 0.144139 0.016317 0.069867 7.03782 13.25329 8.31644 0.442318 -0.053922 -0.031419 7.04633 2.43786 7.98765 0.008157 0.359257 0.418419 9.15103 14.49358 8.62459 0.108423 -0.156055 -0.056227 9.30710 1.72975 8.57887 0.218285 -0.327372 0.044070 4.26933 9.52293 8.69524 -0.377127 -0.670851 0.040565 4.44060 6.59033 8.72365 0.069148 0.606083 0.256439 2.22583 10.76704 8.33166 -0.019040 0.037348 0.072096 2.34747 5.46681 8.43263 -0.283119 0.224513 0.300271 8.67750 13.41441 6.51765 0.174591 -0.163426 -0.538416 8.78350 2.58382 6.37369 0.337928 -0.035684 -0.481138 3.94843 10.72692 6.60314 0.134631 -0.356181 -0.326920 4.07387 5.31672 6.70104 0.213382 -0.087149 -0.189507 1.03916 8.20715 8.97831 -0.382887 -0.530190 0.281140 2.52925 7.59977 0.17129 -0.051474 -0.126800 0.092400 7.53320 10.76010 5.78669 -0.038272 0.134561 -0.080265 7.45426 5.16879 5.81605 -0.080039 -0.103549 -0.180526 2.14835 14.19807 9.44271 -0.369960 0.539902 -0.065067 2.40517 1.82430 9.62233 -0.247811 -0.128373 0.126026 7.30303 9.81622 9.63782 0.675727 0.000836 0.183506 6.95003 5.58696 9.41544 0.261272 0.084978 0.190664 0.87479 10.91000 5.88455 -0.290952 0.025233 -0.555863 0.80397 4.99969 6.15330 -0.109345 -0.555969 -0.143426 2.83194 8.20659 3.32537 0.263184 -0.039870 -0.040149 4.03326 3.90683 1.15572 -0.042239 -0.586474 0.129409 4.09073 12.10096 1.30599 -0.039735 -0.137310 -0.342273 9.21111 3.92169 1.65404 -0.144139 -0.016317 -0.069867 8.82907 12.01061 1.46506 -0.420528 0.296765 -0.085522 1.35527 5.58994 1.97308 -0.008157 -0.359257 -0.418419 1.36378 10.83011 1.64428 -0.442318 0.053922 0.031419 8.69633 6.29805 1.38185 -0.218285 0.327372 -0.044070 8.85240 9.58982 1.33614 -0.108423 0.156055 0.056227 3.96101 1.43747 1.23707 -0.069148 -0.606083 -0.256439 4.13227 14.56047 1.26548 0.377127 0.670851 -0.040565 6.05413 2.56099 1.52810 0.283119 -0.224513 -0.300271 6.17577 13.31636 1.62907 0.019040 -0.037348 -0.072096 9.21993 5.44398 3.58703 -0.337928 0.035684 0.481138 9.32593 10.66899 3.44308 -0.174591 0.163426 0.538416 4.32773 2.71108 3.25969 -0.213382 0.087149 0.189507 4.45317 13.35648 3.35758 -0.134631 0.356181 0.326920 7.36244 -0.17935 0.98241 0.382887 0.530190 -0.281140 5.87235 0.42803 9.78943 0.051474 0.126800 -0.092400 0.94735 2.85901 4.14468 0.080039 0.103549 0.180526 0.86840 13.32330 4.17404 0.038272 -0.134561 0.080265 5.99643 6.20350 0.33840 0.247811 0.128373 -0.126026 6.25325 9.88533 0.51802 0.369960 -0.539902 0.065067 1.45157 2.44084 0.54528 -0.261272 -0.084978 -0.190664 1.09857 14.26718 0.32290 -0.675727 -0.000836 -0.183506 7.59763 3.02811 3.80743 0.109345 0.555969 0.143426 7.52681 13.17340 4.07618 0.290952 -0.025233 0.555863 5.56967 -0.17879 6.63536 -0.263184 0.039870 0.040149 0.72649 8.16920 8.02900 -0.267667 0.110179 0.327004 0.43779 7.60485 9.47693 0.346383 0.446621 -0.325615 2.00707 7.76358 0.97796 -0.045354 -0.088445 0.068393 2.96410 8.45380 0.01513 0.065650 -0.007460 -0.132851 6.93440 10.47159 5.03744 0.022063 0.036499 0.045219 6.86835 5.50429 5.07808 -0.063184 0.011769 -0.027525 7.72119 9.93931 6.30692 0.117932 0.058466 0.061025 7.72550 6.00880 6.28660 -0.014221 -0.119074 0.029291 2.71251 14.54965 8.70519 -0.021371 -0.145558 0.288039 2.67097 2.09368 8.72443 0.134742 -0.009842 -0.051454 1.29107 14.70701 9.32284 0.248461 -0.001311 0.206760 1.42692 1.84129 9.55336 0.121506 -0.001034 -0.003660 7.70333 10.63463 9.28758 0.101189 0.027330 0.008073 7.83155 5.80515 9.02629 -0.576294 -0.292812 0.009281 6.36840 9.91721 9.44405 -0.728704 0.048274 -0.113735 6.32629 6.32408 9.25222 -0.161609 0.173492 -0.106969 0.93870 9.92861 5.83325 -0.054764 -0.031148 -0.111657 0.90668 5.96681 6.15479 0.046116 0.537608 0.034220 1.20014 11.09649 6.77359 0.359037 -0.029765 0.648560 0.92419 4.73041 7.08890 0.023338 0.034664 -0.000235 2.58993 8.03080 4.26569 -0.026051 0.036320 -0.235845 3.72300 7.80891 3.21197 -0.062812 0.038717 -0.094095 7.67511 -0.14140 1.93172 0.267667 -0.110179 -0.327004 7.96381 0.42295 0.48380 -0.346383 -0.446621 0.325615 6.39453 0.26422 8.98276 0.045354 0.088445 -0.068393 5.43750 -0.42600 9.94560 -0.065650 0.007460 0.132851 1.53325 2.52351 4.88265 0.063184 -0.011769 0.027525 1.46720 13.61181 4.92329 -0.022063 -0.036499 -0.045219 0.67610 2.01900 3.67413 0.014221 0.119074 -0.029291 0.68041 14.14409 3.65381 -0.117932 -0.058466 -0.061025 5.73063 5.93412 1.23629 -0.134742 0.009842 0.051454 5.68909 9.53375 1.25553 0.021371 0.145558 -0.288039 6.97468 6.18651 0.40737 -0.121506 0.001034 0.003660 7.11053 9.37639 0.63788 -0.248461 0.001311 -0.206760 0.57005 2.22265 0.93444 0.576294 0.292812 -0.009281 0.69827 13.44877 0.67314 -0.101189 -0.027330 -0.008073 2.07531 1.70372 0.70851 0.161609 -0.173492 0.106969 2.03321 14.16619 0.51667 0.728704 -0.048274 0.113735 7.49492 2.06099 3.80593 -0.046116 -0.537608 -0.034220 7.46290 14.15479 4.12747 0.054764 0.031148 0.111657 7.47742 3.29739 2.87183 -0.023338 -0.034664 0.000235 7.20146 12.98691 3.18714 -0.359037 0.029765 -0.648560 5.81167 -0.00300 5.69503 0.026051 -0.036320 0.235845 4.67860 0.21889 6.74875 0.062812 -0.038717 0.094095 ----------------------------------------------------------------------------------- total drift: -0.000007 0.000002 -0.000162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.2058675534 eV energy without entropy= -672.2058675534 energy(sigma->0) = -672.20586755 d Force = 0.8853011E-01[ 0.120E-01, 0.165E+00] d Energy = 0.8884075E-01-0.311E-03 d Force = 0.8039121E+02[ 0.809E+02, 0.799E+02] d Ewald = 0.8039079E+02 0.421E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1374980E+00 (-0.6531697E+01) number of electron 560.0000102 magnetization augmentation part 34.6729258 magnetization free energy = -0.662800388827E+03 energy without entropy= -0.662800388827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1420243E+00 (-0.1606068E+00) number of electron 560.0000102 magnetization augmentation part 34.6882265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 0.8792 free energy = -0.662942413082E+03 energy without entropy= -0.662942413082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9158916E-02 (-0.3706495E-02) number of electron 560.0000102 magnetization augmentation part 34.6738698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 1.0359 1.6295 free energy = -0.662933254166E+03 energy without entropy= -0.662933254166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3952733E-02 (-0.2647312E-02) number of electron 560.0000102 magnetization augmentation part 34.6665434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.0774 0.9216 0.9216 free energy = -0.662929301433E+03 energy without entropy= -0.662929301433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3573693E-04 (-0.4805230E-03) number of electron 560.0000102 magnetization augmentation part 34.6676467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.3214 1.0180 1.0180 0.8424 free energy = -0.662929337170E+03 energy without entropy= -0.662929337170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1494264E-03 (-0.1478078E-03) number of electron 560.0000102 magnetization augmentation part 34.6680273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.4088 1.0438 1.0438 0.9632 0.9632 free energy = -0.662929486596E+03 energy without entropy= -0.662929486596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1623411E-03 (-0.1371174E-04) number of electron 560.0000102 magnetization augmentation part 34.6686452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.5915 1.3379 1.3379 0.9579 0.9579 0.7992 free energy = -0.662929648937E+03 energy without entropy= -0.662929648937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2268289E-03 (-0.9560432E-05) number of electron 560.0000102 magnetization augmentation part 34.6688853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.6748 1.7807 1.0035 1.0035 1.1942 1.0468 0.8850 free energy = -0.662929875766E+03 energy without entropy= -0.662929875766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2070563E-03 (-0.4251593E-05) number of electron 560.0000102 magnetization augmentation part 34.6688234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.8068 2.1641 1.2741 1.2741 0.9768 0.9768 0.8682 0.8682 free energy = -0.662930082822E+03 energy without entropy= -0.662930082822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1715174E-03 (-0.2684322E-05) number of electron 560.0000102 magnetization augmentation part 34.6688134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 2.9526 2.4974 1.4954 1.4954 0.9791 0.9791 0.9274 0.9274 0.7973 free energy = -0.662930254340E+03 energy without entropy= -0.662930254340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1531597E-03 (-0.2524412E-05) number of electron 560.0000102 magnetization augmentation part 34.6688148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 4.0383 2.6262 1.7879 0.9932 0.9932 1.1794 1.1794 1.1395 0.8020 0.8020 free energy = -0.662930407500E+03 energy without entropy= -0.662930407500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8101276E-04 (-0.1587643E-05) number of electron 560.0000102 magnetization augmentation part 34.6688148 magnetization free energy = -0.662930488512E+03 energy without entropy= -0.662930488512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6926 2 -39.2555 3 -38.4139 4 -38.9290 5 -38.6926 6 -39.2555 7 -38.9290 8 -38.4139 9 -42.6331 10 -42.4071 11 -44.4145 12 -44.1057 13 -44.7096 14 -44.7096 15 -44.1057 16 -44.4145 17 -97.9283 18 -98.2035 19 -98.6820 20 -98.8254 21 -98.2035 22 -97.9283 23 -98.8254 24 -98.6820 25 -97.9376 26 -96.9089 27 -97.1680 28 -96.6778 29 -97.9376 30 -96.9089 31 -96.6778 32 -97.1680 33 -77.9647 34 -78.6563 35 -77.9560 36 -77.7675 37 -77.2151 38 -78.0300 39 -77.4117 40 -77.5766 41 -78.7276 42 -78.7923 43 -78.6550 44 -78.2633 45 -77.7381 46 -78.0644 47 -78.1628 48 -78.1550 49 -80.0710 50 -77.2403 51 -78.6082 52 -78.5335 53 -79.4516 54 -76.5671 55 -77.1217 56 -79.8702 57 -79.0917 58 -78.9541 59 -77.8814 60 -78.6563 61 -77.9647 62 -77.7675 63 -77.9560 64 -78.0300 65 -77.2151 66 -77.5766 67 -77.4117 68 -78.7923 69 -78.7276 70 -78.2633 71 -78.6550 72 -78.0644 73 -77.7380 74 -78.1550 75 -78.1628 76 -80.0710 77 -77.2403 78 -78.5335 79 -78.6082 80 -76.5671 81 -79.4516 82 -79.8702 83 -77.1217 84 -78.9541 85 -79.0917 86 -77.8815 87 -43.1143 88 -43.7684 89 -41.0919 90 -41.3540 91 -41.9549 92 -41.8693 93 -42.0895 94 -41.8282 95 -42.8072 96 -40.5978 97 -42.5987 98 -40.4897 99 -41.0660 100 -43.2501 101 -41.3043 102 -43.1779 103 -42.6959 104 -42.6471 105 -42.8223 106 -42.3914 107 -41.8134 108 -41.7416 109 -43.1143 110 -43.7683 111 -41.0919 112 -41.3540 113 -41.8694 114 -41.9548 115 -41.8283 116 -42.0896 117 -40.5978 118 -42.8071 119 -40.4896 120 -42.5987 121 -43.2501 122 -41.0660 123 -43.1778 124 -41.3043 125 -42.6471 126 -42.6959 127 -42.3914 128 -42.8224 129 -41.8134 130 -41.7415 E-fermi : -3.0438 XC(G=0): -4.1921 alpha+bet : -3.3226 Fermi energy: -3.0438111673 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9827 2.00000 2 -31.9827 2.00000 3 -31.6722 2.00000 4 -31.6549 2.00000 5 -31.4206 2.00000 6 -31.4206 2.00000 7 -31.1483 2.00000 8 -31.1413 2.00000 9 -27.2476 2.00000 10 -27.2470 2.00000 11 -27.1408 2.00000 12 -27.1401 2.00000 13 -26.7116 2.00000 14 -26.7079 2.00000 15 -26.3409 2.00000 16 -26.3386 2.00000 17 -24.6440 2.00000 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pair interactions contributing to vdW energy: 1251288 Edisp (eV): -9.53158 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 104140.98234103450.94109************ -276.30056 -210.61170 240.93351 Hartree113331.81923112716.64543************ -165.45020 -115.42720 238.38504 E(xc) -2506.13111 -2506.68662 -2504.60354 0.24291 -1.66124 0.66705 Local ************************212493.11596 448.33579 248.37506 -488.30742 n-local -669.05466 -672.47946 -685.61391 -3.05320 7.19103 -3.30174 augment 156.17508 157.38478 158.63342 -0.55912 4.74288 1.31850 Kinetic 10226.33088 10236.67898 10242.03574 -4.12781 71.01104 6.58808 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.71266 -9.83450 -7.65407 -0.38959 0.24739 0.08283 ------------------------------------------------------------------------------------- Total 5.50982 -1.70885 6.96251 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1.23950 0.038209 0.156499 -0.342320 6.96276 6.18599 0.39419 -0.032254 0.004339 -0.009015 7.10060 9.35570 0.62207 -0.187431 0.011912 -0.221631 0.57516 2.23521 0.93311 0.423622 0.240502 0.035597 0.69321 13.43932 0.65066 -0.172293 -0.172856 0.064339 2.07219 1.70416 0.69982 0.138915 -0.119837 0.088121 2.02635 14.16473 0.49578 0.463812 -0.025399 0.056359 7.49526 2.05897 3.79842 -0.031763 -0.396415 -0.032182 7.46466 14.15637 4.13725 0.063095 0.106595 0.111879 7.48349 3.29954 2.86832 -0.024255 -0.026940 -0.007992 7.19301 12.99695 3.18707 -0.264986 0.092358 -0.408960 5.81141 -0.00401 5.69825 0.027984 -0.026283 0.184135 4.68442 0.22779 6.75456 0.015131 -0.024908 0.092313 ----------------------------------------------------------------------------------- total drift: 0.000009 -0.000035 -0.000028 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.4620637045 eV energy without entropy= -672.4620637045 energy(sigma->0) = -672.46206370 d Force = 0.2578205E+00[ 0.223E+00, 0.293E+00] d Energy = 0.2561962E+00 0.162E-02 d Force = 0.1199848E+03[ 0.121E+03, 0.119E+03] d Ewald = 0.1199860E+03-0.121E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.256196 1 .order -0.257821 -0.292739 -0.222902 (g-gl).g = 0.134E+01 g.g = 0.129E+01 gl.gl = 0.112E+01 g(Force) = 0.129E+01 g(Stress)= 0.000E+00 ortho = 0.418E-01 gamma = 1.20136 trial = 0.21801 opt step = 0.87202 (harmonic = 0.91383) maximal distance =0.17864395 next E = -672.819414 (d E = -0.61355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9360366E+00 (-0.5856017E+02) number of electron 559.9999977 magnetization augmentation part 34.6710794 magnetization free energy = -0.661994370892E+03 energy without entropy= -0.661994370892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1434975E+01 (-0.1632878E+01) number of electron 559.9999976 magnetization augmentation part 34.7561970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 0.8251 free energy = -0.663429345703E+03 energy without entropy= -0.663429345703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9546756E-01 (-0.4081992E-01) number of electron 559.9999977 magnetization augmentation part 34.6670489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 1.1189 1.3287 free energy = -0.663333878143E+03 energy without entropy= -0.663333878143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3702605E-01 (-0.2379352E-01) number of electron 559.9999977 magnetization augmentation part 34.6236746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 1.9719 0.9576 0.9576 free energy = -0.663296852093E+03 energy without entropy= -0.663296852093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3917055E-03 (-0.4445156E-02) number of electron 559.9999977 magnetization augmentation part 34.6289059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 2.3617 1.0127 1.0127 0.8567 free energy = -0.663296460388E+03 energy without entropy= -0.663296460388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1116973E-02 (-0.1046636E-02) number of electron 559.9999977 magnetization augmentation part 34.6277727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.4632 1.1134 1.1134 0.9610 0.9610 free energy = -0.663297577360E+03 energy without entropy= -0.663297577360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7205731E-03 (-0.1466619E-03) number of electron 559.9999977 magnetization augmentation part 34.6316184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.6115 1.3174 1.3174 0.9700 0.9700 0.7864 free energy = -0.663298297934E+03 energy without entropy= -0.663298297934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8617889E-03 (-0.6294593E-04) number of electron 559.9999977 magnetization augmentation part 34.6311508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.6750 1.7328 1.0332 1.0332 1.0490 1.0490 0.9173 free energy = -0.663299159722E+03 energy without entropy= -0.663299159722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8275072E-03 (-0.2624330E-04) number of electron 559.9999977 magnetization augmentation part 34.6306194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.7172 2.1208 1.2416 1.2416 0.9726 0.9726 0.8767 0.9193 free energy = -0.663299987230E+03 energy without entropy= -0.663299987230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7563314E-03 (-0.1311356E-04) number of electron 559.9999977 magnetization augmentation part 34.6307575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 2.8446 2.8446 1.7511 1.0100 1.0100 0.8715 1.0529 1.0339 1.0339 free energy = -0.663300743561E+03 energy without entropy= -0.663300743561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8223541E-03 (-0.2300449E-04) number of electron 559.9999977 magnetization augmentation part 34.6308088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 4.2147 2.6357 1.7662 0.9838 0.9838 1.2378 1.1253 1.1253 0.8995 0.8995 free energy = -0.663301565915E+03 energy without entropy= -0.663301565915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2924037E-03 (-0.8067562E-05) number of electron 559.9999977 magnetization augmentation part 34.6306040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 4.6782 2.6346 1.6641 1.6641 0.9779 0.9779 1.0928 1.0928 0.8994 0.8994 0.6500 free energy = -0.663301858319E+03 energy without entropy= -0.663301858319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1237360E-03 (-0.2462146E-05) number of electron 559.9999977 magnetization augmentation part 34.6305519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 5.1751 2.6196 1.8801 1.5346 0.9691 0.9691 1.1181 1.1181 0.9047 0.9047 0.7821 0.7821 free energy = -0.663301982055E+03 energy without entropy= -0.663301982055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7603877E-04 (-0.9134972E-06) number of electron 559.9999977 magnetization augmentation part 34.6305519 magnetization free energy = -0.663302058094E+03 energy without entropy= -0.663302058094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7619 2 -39.3441 3 -38.5478 4 -39.0231 5 -38.7619 6 -39.3441 7 -39.0231 8 -38.5478 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to vdW energy: 1251469 Edisp (eV): -9.49394 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 103761.59966103141.00537************ -373.20525 -161.81465 217.54751 Hartree112918.83152112342.75445************ -220.76841 -87.13894 224.80274 E(xc) -2505.67073 -2506.02644 -2504.37495 0.11037 -1.63677 0.69689 Local ************************211767.55150 592.05953 171.99595 -454.44070 n-local -667.72977 -672.21630 -684.49509 -3.90999 8.23461 -3.00395 augment 156.11048 156.44555 158.71964 0.09304 4.50872 1.69939 Kinetic 10225.33155 10226.33267 10245.68085 4.91272 66.80626 8.63473 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.63096 -9.74073 -7.64383 -0.37812 0.25428 -0.04235 ------------------------------------------------------------------------------------- Total 7.06225 -0.35575 -0.54484 -1.08611 1.20945 -4.10573 in kB 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0.092537 0.197898 -0.507519 6.92699 6.18444 0.35465 0.219917 0.003672 -0.047946 7.07080 9.29364 0.57461 -0.009458 0.034830 -0.260790 0.59050 2.27290 0.92914 -0.020637 0.093572 0.179588 0.67803 13.41094 0.58320 -0.327549 -0.498410 0.193250 2.06283 1.70547 0.67374 0.070158 0.045855 0.032289 2.00576 14.16036 0.43309 -0.367176 0.064864 -0.065349 7.49629 2.05288 3.77588 0.015643 0.015503 -0.022896 7.46996 14.16114 4.16661 0.091345 0.333777 0.122565 7.50171 3.30601 2.85782 -0.027631 -0.005748 -0.034293 7.16766 13.02705 3.18685 0.011617 0.241453 0.224098 5.81065 -0.00703 5.70792 0.035315 -0.000507 0.054221 4.70186 0.25449 6.77197 -0.030042 -0.025896 0.084888 ----------------------------------------------------------------------------------- total drift: 0.000039 -0.000002 0.000214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.7959993931 eV energy without entropy= -672.7959993931 energy(sigma->0) = -672.79599939 d Force = 0.3349574E+00[ 0.121E-02, 0.669E+00] d Energy = 0.3339357E+00 0.102E-02 d Force = 0.3668017E+03[ 0.372E+03, 0.362E+03] d Ewald = 0.3668653E+03-0.637E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7934355E-01 (-0.6558681E+01) number of electron 559.9999966 magnetization augmentation part 34.6137634 magnetization free energy = -0.663381325608E+03 energy without entropy= -0.663381325608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1524081E+00 (-0.1706442E+00) number of electron 559.9999966 magnetization augmentation part 34.6311191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.663533733726E+03 energy without entropy= -0.663533733726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1070483E-01 (-0.3676039E-02) number of electron 559.9999966 magnetization augmentation part 34.6150603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 1.0758 1.7808 free energy = -0.663523028898E+03 energy without entropy= -0.663523028898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3629822E-02 (-0.2511347E-02) number of electron 559.9999966 magnetization augmentation part 34.6073991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.1810 1.0130 1.0130 free energy = -0.663519399076E+03 energy without entropy= -0.663519399076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1917119E-04 (-0.5006669E-03) number of electron 559.9999966 magnetization augmentation part 34.6098968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.4275 1.0740 1.0740 0.8270 free energy = -0.663519418247E+03 energy without entropy= -0.663519418247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1178166E-03 (-0.9929605E-04) number of electron 559.9999966 magnetization augmentation part 34.6103138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.5248 1.0890 1.0890 1.0012 1.0012 free energy = -0.663519536064E+03 energy without entropy= -0.663519536064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1063049E-03 (-0.1051038E-04) number of electron 559.9999966 magnetization augmentation part 34.6106659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.6448 1.5531 1.3073 0.8446 0.9955 0.9955 free energy = -0.663519642369E+03 energy without entropy= -0.663519642369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1743311E-03 (-0.1065367E-04) number of electron 559.9999966 magnetization augmentation part 34.6107235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.6874 1.5260 1.5260 0.9136 0.9136 0.9728 0.9728 free energy = -0.663519816700E+03 energy without entropy= -0.663519816700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1030103E-03 (-0.3411167E-05) number of electron 559.9999966 magnetization augmentation part 34.6106589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.6757 1.9249 1.0511 1.0511 1.2215 1.2215 0.8648 0.7018 free energy = -0.663519919710E+03 energy without entropy= -0.663519919710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1088395E-03 (-0.2094596E-05) number of electron 559.9999966 magnetization augmentation part 34.6106710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 2.5222 2.5222 1.4619 1.4619 1.0340 1.0340 0.9408 0.9408 0.6424 free energy = -0.663520028550E+03 energy without entropy= -0.663520028550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1108317E-03 (-0.1589387E-05) number of electron 559.9999966 magnetization augmentation part 34.6107002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 3.1531 2.6954 1.7083 1.0673 1.0673 1.2880 1.0507 1.0507 0.8897 0.5837 free energy = -0.663520139381E+03 energy without entropy= -0.663520139381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8484290E-04 (-0.1359822E-05) number of electron 559.9999966 magnetization augmentation part 34.6107002 magnetization free energy = -0.663520224224E+03 energy without entropy= -0.663520224224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7788 2 -39.3675 3 -38.5388 4 -39.1017 5 -38.7788 6 -39.3675 7 -39.1017 8 -38.5388 9 -42.5960 10 -42.6098 11 -44.4875 12 -43.9076 13 -44.3590 14 -44.3590 15 -43.9076 16 -44.4875 17 -97.9238 18 -98.4343 19 -98.7178 20 -98.8480 21 -98.4343 22 -97.9238 23 -98.8480 24 -98.7178 25 -98.0509 26 -97.0582 27 -97.3430 28 -96.8312 29 -98.0509 30 -97.0582 31 -96.8312 32 -97.3430 33 -78.1093 34 -78.7605 35 -77.7428 36 -77.9564 37 -77.3503 38 -78.3198 39 -77.4885 40 -77.7898 41 -78.5357 42 -78.6242 43 -78.5718 44 -78.2821 45 -77.6631 46 -78.2413 47 -78.3161 48 -78.2233 49 -79.8756 50 -77.4360 51 -78.6876 52 -78.7375 53 -79.4674 54 -76.7751 55 -77.1472 56 -79.8956 57 -79.0636 58 -79.1053 59 -78.0721 60 -78.7605 61 -78.1093 62 -77.9564 63 -77.7428 64 -78.3198 65 -77.3503 66 -77.7898 67 -77.4885 68 -78.6242 69 -78.5357 70 -78.2821 71 -78.5718 72 -78.2413 73 -77.6631 74 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-0.392915 4.41094 13.39401 3.37460 -0.219965 -0.257203 0.060469 7.46088 -0.18535 0.96091 0.020704 0.104053 0.406931 5.74517 0.46531 9.82679 0.170362 -0.259982 -0.265062 0.98011 2.89368 4.13695 -0.018036 0.151978 0.087587 0.86434 13.31023 4.15656 0.070580 -0.007393 -0.008362 5.94822 6.25015 0.27295 -0.027523 0.084840 0.089460 6.24507 9.82314 0.45612 -0.024172 -0.188302 0.262313 1.45222 2.46167 0.49780 0.286189 -0.128907 -0.276929 1.02601 14.26691 0.30668 0.565106 0.060089 -0.032613 7.61113 3.03235 3.78980 0.034246 -0.178972 0.109474 7.53135 13.19141 4.09576 -0.195802 -0.279430 -0.430672 5.54846 -0.21908 6.63432 -0.110254 0.023384 0.048250 0.50308 8.19945 8.10141 -0.042265 0.346629 0.259092 0.40137 7.56027 9.46296 -0.126274 -0.207856 0.568600 1.99837 7.68975 0.84808 0.104622 -0.107815 -0.054899 2.96338 8.47786 -0.02954 -0.007818 -0.356639 -0.105533 6.94521 10.48255 5.05458 0.029221 0.018417 0.011904 6.85822 5.49014 5.08069 -0.109300 0.047314 -0.087397 7.74885 9.95215 6.31832 0.082527 0.161332 0.004935 7.72248 5.95817 6.29816 -0.009728 -0.050991 0.039825 2.73768 14.62288 8.78888 0.030936 -0.095352 0.371529 2.72376 2.05409 8.79102 0.157082 -0.039784 0.037258 1.34079 14.81019 9.40373 -0.099730 0.024132 0.245354 1.48500 1.84385 9.61958 -0.231737 0.000243 0.044296 7.73090 10.68537 9.39866 0.182679 0.168844 -0.095662 7.80614 5.74170 9.03167 0.011388 -0.078477 -0.149445 6.40524 9.92405 9.54897 0.340010 -0.059618 0.050547 6.34140 6.32158 9.29544 -0.112102 -0.026801 -0.026432 0.92924 9.91836 5.78349 -0.107826 -0.141300 -0.103849 0.90486 5.97684 6.19251 -0.030759 -0.121924 0.019630 1.24231 11.04465 6.77239 -0.028110 -0.233283 -0.250077 0.89401 4.71967 7.10665 0.035272 0.016658 -0.009372 2.59096 8.03584 4.24921 -0.023193 0.002074 -0.043970 3.69414 7.76459 3.18237 0.039133 0.033018 -0.080797 7.89852 -0.17165 1.85931 0.042265 -0.346629 -0.259092 8.00023 0.46753 0.49777 0.126274 0.207856 -0.568600 6.40323 0.33805 9.11264 -0.104622 0.107815 0.054899 5.43822 -0.45006 9.99026 0.007818 0.356639 0.105533 1.54338 2.53766 4.88003 0.109300 -0.047314 0.087397 1.45639 13.60085 4.90615 -0.029221 -0.018417 -0.011904 0.67912 2.06963 3.66257 0.009728 0.050991 -0.039825 0.65275 14.13125 3.64240 -0.082527 -0.161332 -0.004935 5.67784 5.97371 1.16971 -0.157082 0.039784 -0.037258 5.66393 9.46052 1.17185 -0.030936 0.095352 -0.371529 6.91660 6.18395 0.34115 0.231737 -0.000243 -0.044296 7.06081 9.27321 0.55700 0.099730 -0.024132 -0.245354 0.59547 2.28610 0.92906 -0.011388 0.078477 0.149445 0.67070 13.39803 0.56207 -0.182679 -0.168844 0.095662 2.06020 1.70622 0.66528 0.112102 0.026801 0.026432 1.99636 14.15935 0.41176 -0.340010 0.059618 -0.050547 7.49674 2.05096 3.76822 0.030759 0.121924 -0.019630 7.47236 14.16504 4.17723 0.107826 0.141300 0.103849 7.50759 3.30813 2.85408 -0.035272 -0.016658 0.009372 7.15929 13.03875 3.18833 0.028110 0.233283 0.250077 5.81064 -0.00804 5.71152 0.023193 -0.002074 0.043970 4.70746 0.26321 6.77836 -0.039133 -0.033018 0.080797 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000008 0.000199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.0009124142 eV energy without entropy= -673.0009124142 energy(sigma->0) = -673.00091241 d Force = 0.2050590E+00[ 0.147E+00, 0.263E+00] d Energy = 0.2049130E+00 0.146E-03 d Force = 0.1173417E+03[ 0.118E+03, 0.117E+03] d Ewald = 0.1173437E+03-0.208E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.204913 1 .order -0.205059 -0.262846 -0.147272 (g-gl).g = 0.196E+01 g.g = 0.183E+01 gl.gl = 0.129E+01 g(Force) = 0.183E+01 g(Stress)= 0.000E+00 ortho = 0.185E-02 gamma = 1.51518 trial = 0.14379 opt step = 0.32701 (harmonic = 0.32701) maximal distance =0.10180035 next E = -673.094891 (d E = -0.29889) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1233785E+00 (-0.1064788E+02) number of electron 559.9999937 magnetization augmentation part 34.5863565 magnetization free energy = -0.663396760856E+03 energy without entropy= -0.663396760856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2515794E+00 (-0.2824368E+00) number of electron 559.9999937 magnetization augmentation part 34.6107141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.663648340284E+03 energy without entropy= -0.663648340284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1777373E-01 (-0.6163357E-02) number of electron 559.9999937 magnetization augmentation part 34.5870813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0733 1.7447 free energy = -0.663630566550E+03 energy without entropy= -0.663630566550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5919392E-02 (-0.4149858E-02) number of electron 559.9999937 magnetization augmentation part 34.5763104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.1426 1.0037 1.0037 free energy = -0.663624647158E+03 energy without entropy= -0.663624647158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2489208E-04 (-0.8079988E-03) number of electron 559.9999937 magnetization augmentation part 34.5794996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 2.4058 1.0661 1.0661 0.8313 free energy = -0.663624672050E+03 energy without entropy= -0.663624672050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1834088E-03 (-0.1575971E-03) number of electron 559.9999937 magnetization augmentation part 34.5799282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.5286 0.9903 0.9903 1.0936 1.0936 free energy = -0.663624855459E+03 energy without entropy= -0.663624855459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1575264E-03 (-0.1782554E-04) number of electron 559.9999937 magnetization augmentation part 34.5804624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.6434 1.5744 1.2507 0.8379 0.9983 0.9983 free energy = -0.663625012986E+03 energy without entropy= -0.663625012986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2592947E-03 (-0.1589182E-04) number of electron 559.9999937 magnetization augmentation part 34.5805672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 2.7272 1.5786 1.5786 0.9333 0.9333 1.0251 1.0251 free energy = -0.663625272280E+03 energy without entropy= -0.663625272280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2000001E-03 (-0.5894244E-05) number of electron 559.9999937 magnetization augmentation part 34.5804192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.6935 2.0399 1.2200 1.2200 1.0378 1.0378 0.8991 0.8991 free energy = -0.663625472280E+03 energy without entropy= -0.663625472280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1461757E-03 (-0.3174386E-05) number of electron 559.9999937 magnetization augmentation part 34.5804827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 2.4625 2.4625 1.3570 1.3570 0.9686 0.9686 0.8791 0.8791 0.7839 free energy = -0.663625618456E+03 energy without entropy= -0.663625618456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1342545E-03 (-0.1690003E-05) number of electron 559.9999937 magnetization augmentation part 34.5804845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 3.4139 2.7292 1.7222 1.0649 1.0649 1.2591 1.0985 1.0985 0.8720 0.7654 free energy = -0.663625752710E+03 energy without entropy= -0.663625752710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1493853E-03 (-0.2502935E-05) number of electron 559.9999937 magnetization augmentation part 34.5804593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 4.1260 2.6452 1.6582 1.6582 1.0324 1.0324 1.0745 1.0745 0.9061 0.9061 0.6397 free energy = -0.663625902096E+03 energy without entropy= -0.663625902096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4098313E-04 (-0.1144525E-05) number of electron 559.9999937 magnetization augmentation part 34.5804593 magnetization free energy = -0.663625943079E+03 energy without entropy= -0.663625943079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8017 2 -39.3971 3 -38.5285 4 -39.2026 5 -38.8017 6 -39.3971 7 -39.2026 8 -38.5285 9 -42.6143 10 -42.7187 11 -44.5670 12 -43.8974 13 -44.2339 14 -44.2339 15 -43.8974 16 -44.5670 17 -97.9174 18 -98.5172 19 -98.7072 20 -98.8648 21 -98.5172 22 -97.9174 23 -98.8648 24 -98.7072 25 -98.1034 26 -97.1207 27 -97.3895 28 -96.8949 29 -98.1034 30 -97.1207 31 -96.8949 32 -97.3895 33 -78.1205 34 -78.8377 35 -77.7484 36 -78.0640 37 -77.2668 38 -78.4935 39 -77.5021 40 -77.7017 41 -78.4890 42 -78.5433 43 -78.6220 44 -78.2223 45 -77.6869 46 -78.3558 47 -78.2243 48 -78.3353 49 -79.8090 50 -77.4856 51 -78.7203 52 -78.8368 53 -79.4718 54 -76.8119 55 -77.1514 56 -79.9228 57 -79.0747 58 -79.1770 59 -78.1349 60 -78.8377 61 -78.1205 62 -78.0640 63 -77.7484 64 -78.4935 65 -77.2668 66 -77.7017 67 -77.5021 68 -78.5433 69 -78.4890 70 -78.2223 71 -78.6220 72 -78.3558 73 -77.6869 74 -78.3353 75 -78.2243 76 -79.8090 77 -77.4856 78 -78.8368 79 -78.7203 80 -76.8119 81 -79.4718 82 -79.9228 83 -77.1514 84 -79.1770 85 -79.0747 86 -78.1349 87 -42.9172 88 -43.7388 89 -41.2658 90 -41.4616 91 -42.1556 92 -42.1506 93 -42.1920 94 -42.1386 95 -42.9997 96 -40.8145 97 -42.8289 98 -40.7978 99 -40.9482 100 -43.4233 101 -41.1352 102 -43.1854 103 -42.7728 104 -42.6676 105 -42.4523 106 -42.5889 107 -42.1120 108 -41.9800 109 -42.9172 110 -43.7388 111 -41.2657 112 -41.4616 113 -42.1507 114 -42.1556 115 -42.1387 116 -42.1920 117 -40.8145 118 -42.9997 119 -40.7977 120 -42.8289 121 -43.4233 122 -40.9482 123 -43.1854 124 -41.1352 125 -42.6676 126 -42.7728 127 -42.5887 128 -42.4524 129 -42.1120 130 -41.9800 E-fermi : -3.2702 XC(G=0): -4.2039 alpha+bet : -3.3226 Fermi energy: -3.2702253378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1221 2.00000 2 -32.1221 2.00000 3 -31.9502 2.00000 4 -31.9286 2.00000 5 -31.5352 2.00000 6 -31.5352 2.00000 7 -31.2623 2.00000 8 -31.2551 2.00000 9 -27.2218 2.00000 10 -27.2210 2.00000 11 -26.9786 2.00000 12 -26.9779 2.00000 13 -26.9140 2.00000 14 -26.9104 2.00000 15 -26.2632 2.00000 16 -26.2611 2.00000 17 -24.5300 2.00000 18 -24.5299 2.00000 19 -24.5197 2.00000 20 -24.5197 2.00000 21 -24.1850 2.00000 22 -24.1850 2.00000 23 -23.8818 2.00000 24 -23.8364 2.00000 25 -23.8180 2.00000 26 -23.7812 2.00000 27 -23.4821 2.00000 28 -23.4692 2.00000 29 -23.3598 2.00000 30 -23.3534 2.00000 31 -23.3346 2.00000 32 -23.3338 2.00000 33 -23.0624 2.00000 34 -23.0596 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133 -9.9190 2.00000 134 -9.8132 2.00000 135 -9.8026 2.00000 136 -9.7966 2.00000 137 -9.7406 2.00000 138 -9.7323 2.00000 139 -9.6234 2.00000 140 -9.6030 2.00000 141 -9.5793 2.00000 142 -9.5745 2.00000 143 -9.5622 2.00000 144 -9.5427 2.00000 145 -9.4178 2.00000 146 -9.4030 2.00000 147 -9.3920 2.00000 148 -9.3817 2.00000 149 -9.2180 2.00000 150 -9.0663 2.00000 151 -9.0620 2.00000 152 -9.0503 2.00000 153 -8.9537 2.00000 154 -8.9064 2.00000 155 -8.9023 2.00000 156 -8.7781 2.00000 157 -8.7512 2.00000 158 -8.7308 2.00000 159 -8.4787 2.00000 160 -8.3500 2.00000 161 -8.3237 2.00000 162 -8.2047 2.00000 163 -7.9456 2.00000 164 -7.9275 2.00000 165 -7.6666 2.00000 166 -7.6245 2.00000 167 -7.5875 2.00000 168 -7.5658 2.00000 169 -7.3707 2.00000 170 -7.3492 2.00000 171 -7.3423 2.00000 172 -7.3144 2.00000 173 -7.2238 2.00000 174 -7.2188 2.00000 175 -7.1128 2.00000 176 -7.1025 2.00000 177 -7.0837 2.00000 178 -7.0754 2.00000 179 -7.0231 2.00000 180 -6.9887 2.00000 181 -6.9845 2.00000 182 -6.9645 2.00000 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0.38457 -0.324166 0.058051 -0.036792 7.49731 2.04852 3.75845 0.051506 0.257534 -0.014878 7.47542 14.17001 4.19078 0.129014 -0.104298 0.076633 7.51508 3.31082 2.84931 -0.045862 -0.031217 0.064849 7.14863 13.05367 3.19022 0.054056 0.220621 0.289828 5.81063 -0.00933 5.71610 0.008948 -0.006583 0.037436 4.71460 0.27432 6.78650 -0.027230 -0.057013 0.074053 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000105 0.000073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.0910077357 eV energy without entropy= -673.0910077357 energy(sigma->0) = -673.09100774 d Force = 0.8892557E-01[-0.981E-02, 0.188E+00] d Energy = 0.9009532E-01-0.117E-02 d Force = 0.1506533E+03[ 0.151E+03, 0.150E+03] d Ewald = 0.1506589E+03-0.562E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1162705E+00 (-0.1850092E+01) number of electron 559.9999964 magnetization augmentation part 34.6009642 magnetization free energy = -0.663742172624E+03 energy without entropy= -0.663742172624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4433453E-01 (-0.4979048E-01) number of electron 559.9999964 magnetization augmentation part 34.5981867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9734 0.9734 free energy = -0.663786507159E+03 energy without entropy= -0.663786507159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2936578E-02 (-0.1143879E-02) number of electron 559.9999964 magnetization augmentation part 34.5965274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 1.0955 1.6288 free energy = -0.663783570580E+03 energy without entropy= -0.663783570580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8096011E-03 (-0.6144198E-03) number of electron 559.9999964 magnetization augmentation part 34.5978647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.0453 1.0269 0.9651 free energy = -0.663782760979E+03 energy without entropy= -0.663782760979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1067906E-04 (-0.1103968E-03) number of electron 559.9999964 magnetization augmentation part 34.5967985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.3878 1.0763 1.0763 0.8014 free energy = -0.663782771658E+03 energy without entropy= -0.663782771658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3246853E-04 (-0.1957449E-04) number of electron 559.9999964 magnetization augmentation part 34.5967985 magnetization free energy = -0.663782804127E+03 energy without entropy= -0.663782804127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8065 2 -39.4038 3 -38.5186 4 -39.2098 5 -38.8065 6 -39.4038 7 -39.2098 8 -38.5186 9 -42.6519 10 -42.7499 11 -44.5539 12 -43.9081 13 -44.2141 14 -44.2141 15 -43.9081 16 -44.5539 17 -97.9112 18 -98.5235 19 -98.6767 20 -98.8654 21 -98.5235 22 -97.9112 23 -98.8654 24 -98.6767 25 -98.1197 26 -97.1412 27 -97.4045 28 -96.9070 29 -98.1197 30 -97.1412 31 -96.9070 32 -97.4045 33 -78.0518 34 -78.8009 35 -77.7904 36 -78.0508 37 -77.2337 38 -78.4824 39 -77.4460 40 -77.7403 41 -78.4976 42 -78.5549 43 -78.6472 44 -78.2455 45 -77.7152 46 -78.3757 47 -78.1550 48 -78.3354 49 -79.7982 50 -77.4889 51 -78.7477 52 -78.8539 53 -79.4713 54 -76.8289 55 -77.1640 56 -79.9273 57 -79.0995 58 -79.1991 59 -78.1442 60 -78.8009 61 -78.0518 62 -78.0508 63 -77.7904 64 -78.4824 65 -77.2337 66 -77.7403 67 -77.4460 68 -78.5549 69 -78.4976 70 -78.2455 71 -78.6472 72 -78.3757 73 -77.7152 74 -78.3354 75 -78.1550 76 -79.7982 77 -77.4889 78 -78.8539 79 -78.7477 80 -76.8289 81 -79.4713 82 -79.9273 83 -77.1640 84 -79.1991 85 -79.0995 86 -78.1442 87 -42.9396 88 -43.6708 89 -41.3310 90 -41.5129 91 -42.1843 92 -42.1456 93 -42.2320 94 -42.1524 95 -43.0435 96 -40.8409 97 -42.8166 98 -40.7894 99 -40.9580 100 -43.3948 101 -41.2215 102 -43.2034 103 -42.7866 104 -42.7278 105 -42.5323 106 -42.5936 107 -42.1298 108 -41.9949 109 -42.9397 110 -43.6708 111 -41.3310 112 -41.5129 113 -42.1457 114 -42.1843 115 -42.1525 116 -42.2320 117 -40.8409 118 -43.0436 119 -40.7893 120 -42.8167 121 -43.3947 122 -40.9581 123 -43.2035 124 -41.2215 125 -42.7278 126 -42.7866 127 -42.5934 128 -42.5324 129 -42.1299 130 -41.9949 E-fermi : -3.2716 XC(G=0): -4.2083 alpha+bet : -3.3226 Fermi energy: -3.2716145916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1285 2.00000 2 -32.1285 2.00000 3 -31.9578 2.00000 4 -31.9357 2.00000 5 -31.5405 2.00000 6 -31.5405 2.00000 7 -31.2523 2.00000 8 -31.2452 2.00000 9 -27.2242 2.00000 10 -27.2234 2.00000 11 -26.9916 2.00000 12 -26.9909 2.00000 13 -26.9274 2.00000 14 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0.375E+01 0.914E+02 -.167E+02 0.388E+00 -.792E+01 -.914E+00 0.209E-02 0.427E-03 -.619E-03 0.109E+02 -.177E+02 0.145E+03 -.118E+02 0.200E+02 -.153E+03 0.831E+00 -.243E+01 0.778E+01 0.152E-02 0.380E-03 0.541E-03 0.136E+02 0.638E+01 0.113E+03 -.167E+02 -.726E+01 -.121E+03 0.304E+01 0.108E+01 0.710E+01 0.266E-02 0.549E-03 0.176E-02 -.206E+02 -.155E+02 0.294E+02 0.230E+02 0.171E+02 -.367E+02 -.241E+01 -.164E+01 0.733E+01 0.591E-03 0.174E-02 -.100E-03 0.654E+02 -.340E+02 -.858E+02 -.723E+02 0.381E+02 0.874E+02 0.682E+01 -.413E+01 -.156E+01 -.399E-03 0.183E-02 -.128E-03 ----------------------------------------------------------------------------------------------- 0.234E-04 -.142E-03 -.179E-04 -.199E-12 -.469E-12 -.166E-11 -.533E-14 0.977E-14 -.178E-13 0.104E-06 0.223E-06 0.367E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14784 8.04031 3.56134 0.153753 0.076063 -0.084895 5.13184 8.15181 6.06687 -0.003584 -0.002029 0.047005 5.51039 13.02883 6.09493 0.142044 -0.053487 0.204802 5.55111 3.03231 5.59480 0.005706 -0.023729 0.138844 0.25376 -0.01251 6.39939 -0.153753 -0.076063 0.084895 3.26977 -0.12401 3.89385 0.003584 0.002029 -0.047005 2.85049 4.99549 4.36592 -0.005706 0.023729 -0.138844 2.89121 11.05457 3.86580 -0.142044 0.053487 -0.204802 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.14114 4.29945 0.89472 0.059152 -0.350099 -0.227159 1.51323 12.55469 8.70406 0.132540 0.631388 -0.021156 5.53209 0.07084 1.42495 0.250592 0.189182 -0.085916 2.86951 7.95696 8.53577 -0.250592 -0.189182 0.085916 6.88837 11.52871 1.25666 -0.132540 -0.631388 0.021156 6.26046 3.72835 9.06601 -0.059152 0.350099 0.227159 8.47604 13.35538 8.00338 -0.176736 -0.256482 0.120969 8.55250 2.68768 7.80960 0.344051 -0.297901 0.409008 3.73426 10.78869 8.03698 -0.028422 -0.333191 -0.136018 3.80988 5.38103 8.14711 -0.160985 0.303099 0.321104 9.45093 5.34012 2.15112 -0.344051 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-0.241394 0.122818 -0.312073 4.13521 9.47307 8.67847 0.129439 -0.004546 -0.018928 4.43219 6.66993 8.72486 -0.016045 -0.054192 -0.453125 2.20253 10.81022 8.25936 0.020286 0.130617 -0.321462 2.36934 5.50795 8.45869 0.220426 0.001299 -0.200847 8.68954 13.41761 6.49901 0.083133 0.169151 0.227661 8.87367 2.52118 6.34365 -0.372279 0.244389 0.382141 4.00968 10.68055 6.57896 0.043579 0.332399 0.557495 4.12684 5.28725 6.71050 0.014764 0.093265 0.110649 0.90514 8.21330 8.99987 -0.049933 -0.308902 -0.028825 2.69835 7.55457 0.12597 -0.207155 0.150826 0.245590 7.53737 10.77804 5.81068 -0.015243 0.046261 0.040443 7.40997 5.11862 5.82498 0.044816 -0.011089 -0.075817 2.16014 14.28557 9.52187 -0.074364 -0.142052 0.012089 2.47125 1.75934 9.70973 -0.097955 -0.089508 -0.074221 7.39156 9.81602 9.66068 -0.042531 0.344056 -0.062702 6.94376 5.56092 9.48522 -0.019165 0.105853 0.142852 0.87231 10.89051 5.86603 0.109979 -0.115393 0.158691 0.78507 4.99736 6.17517 -0.012666 0.160011 0.004684 2.86295 8.26083 3.32580 0.059372 -0.047800 0.000674 3.97807 3.80865 1.10231 -0.024366 0.244643 -0.092554 4.10172 12.13037 1.24304 0.133889 0.358594 0.445470 9.29455 3.93873 1.69659 -0.390281 -0.003185 0.064263 8.76058 11.96077 1.46185 0.026991 0.243627 0.094566 1.35147 5.61821 1.99577 0.214607 0.456475 0.238185 1.34274 10.86175 1.64860 -0.327955 -0.125021 -0.025337 8.68136 6.29900 1.36350 0.241394 -0.122818 0.312073 8.84616 9.57504 1.31493 0.165385 -0.270716 0.346108 3.96941 1.35787 1.23586 0.016045 0.054192 0.453125 4.26639 14.61033 1.28226 -0.129439 0.004546 0.018928 6.03226 2.51985 1.50203 -0.220426 -0.001299 0.200847 6.19907 13.27318 1.70137 -0.020286 -0.130617 0.321462 9.12976 5.50662 3.61707 0.372279 -0.244389 -0.382141 9.31390 10.66579 3.46172 -0.083133 -0.169151 -0.227661 4.27476 2.74055 3.25022 -0.014764 -0.093265 -0.110649 4.39192 13.40285 3.38177 -0.043579 -0.332399 -0.557495 7.49647 -0.18550 0.96085 0.049933 0.308902 0.028825 5.70326 0.47323 9.83475 0.207155 -0.150826 -0.245590 0.99163 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0.001406 0.64129 14.12358 3.63823 -0.063974 -0.143784 -0.012684 5.65591 5.98871 1.14504 -0.146260 0.035330 -0.024405 5.65406 9.43582 1.13499 -0.272934 -0.109498 -0.107479 6.90001 6.18303 0.31649 0.116183 0.002464 -0.037856 7.04492 9.23553 0.52332 0.203919 -0.073180 -0.211751 0.60449 2.31038 0.92981 0.109656 0.071034 0.037655 0.65745 13.37712 0.52396 0.026237 0.288916 -0.006276 2.05690 1.70761 0.65023 0.179904 -0.014348 0.020159 1.97662 14.15804 0.37304 -0.044484 0.005381 -0.005902 7.49800 2.04975 3.75429 0.041523 0.120825 -0.014698 7.47780 14.17115 4.19703 0.128191 -0.183847 0.056146 7.51777 3.31166 2.84791 -0.031869 -0.042545 0.116993 7.14471 13.06174 3.19352 -0.042645 0.174237 0.059173 5.81071 -0.00992 5.71832 -0.005075 -0.003162 0.040449 4.71730 0.27840 6.79050 -0.046433 -0.045658 0.071267 ----------------------------------------------------------------------------------- total drift: 0.000023 -0.000142 0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.2398537324 eV energy without entropy= -673.2398537324 energy(sigma->0) = -673.23985373 d Force = 0.1487103E+00[ 0.121E+00, 0.177E+00] d Energy = 0.1488460E+00-0.136E-03 d Force = 0.2387048E+02[ 0.240E+02, 0.238E+02] d Ewald = 0.2387023E+02 0.254E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.148846 1 .order -0.148710 -0.176814 -0.120606 (g-gl).g = 0.764E+00 g.g = 0.100E+01 gl.gl = 0.183E+01 g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho =-0.536E-01 gamma = 0.41874 trial = 0.18043 opt step = 0.56759 (harmonic = 0.56759) maximal distance =0.07567994 next E = -673.369112 (d E = -0.27810) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4966447E-01 (-0.8520225E+01) number of electron 560.0000046 magnetization augmentation part 34.6437283 magnetization free energy = -0.663733107191E+03 energy without entropy= -0.663733107191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2080493E+00 (-0.2324685E+00) number of electron 560.0000046 magnetization augmentation part 34.6391284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 0.9779 free energy = -0.663941156461E+03 energy without entropy= -0.663941156461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1406486E-01 (-0.5446533E-02) number of electron 560.0000046 magnetization augmentation part 34.6298871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 1.0900 1.6398 free energy = -0.663927091598E+03 energy without entropy= -0.663927091598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3757505E-02 (-0.2922498E-02) number of electron 560.0000046 magnetization augmentation part 34.6316436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.0426 1.0074 1.0074 free energy = -0.663923334093E+03 energy without entropy= -0.663923334093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5518070E-04 (-0.5414631E-03) number of electron 560.0000046 magnetization augmentation part 34.6293531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.3589 1.0812 1.0812 0.7946 free energy = -0.663923389274E+03 energy without entropy= -0.663923389274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1467317E-03 (-0.1006570E-03) number of electron 560.0000046 magnetization augmentation part 34.6293138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.4629 0.9463 0.9463 1.1382 1.1382 free energy = -0.663923536005E+03 energy without entropy= -0.663923536005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.9921671E-04 (-0.1172218E-04) number of electron 560.0000046 magnetization augmentation part 34.6293138 magnetization free energy = -0.663923635222E+03 energy without entropy= -0.663923635222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8190 2 -39.4179 3 -38.4934 4 -39.2293 5 -38.8190 6 -39.4179 7 -39.2293 8 -38.4934 9 -42.7366 10 -42.8246 11 -44.5268 12 -43.9229 13 -44.1652 14 -44.1652 15 -43.9229 16 -44.5268 17 -97.8973 18 -98.5424 19 -98.6096 20 -98.8664 21 -98.5424 22 -97.8973 23 -98.8664 24 -98.6096 25 -98.1591 26 -97.1873 27 -97.4370 28 -96.9354 29 -98.1591 30 -97.1873 31 -96.9354 32 -97.4370 33 -77.9045 34 -78.7254 35 -77.8759 36 -78.0330 37 -77.1654 38 -78.4588 39 -77.3195 40 -77.8282 41 -78.5138 42 -78.5708 43 -78.6925 44 -78.2977 45 -77.7769 46 -78.4238 47 -77.9993 48 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----------------------------------------------------------------------------------------------- 0.508E-04 -.635E-04 -.148E-04 -.725E-12 0.149E-12 -.136E-11 0.133E-13 -.249E-13 -.471E-13 0.609E-07 -.193E-05 -.584E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.14629 8.04336 3.55493 0.143429 0.089936 -0.084573 5.14365 8.15445 6.06975 0.005100 0.019376 0.048917 5.51298 13.03084 6.09694 0.099479 -0.078785 0.226324 5.54814 3.03209 5.58298 -0.002422 -0.022240 0.148959 0.25531 -0.01556 6.40579 -0.143429 -0.089936 0.084573 3.25796 -0.12665 3.89098 -0.005100 -0.019376 -0.048917 2.85346 4.99571 4.37774 0.002422 0.022240 -0.148959 2.88862 11.05256 3.86379 -0.099479 0.078785 -0.226324 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.13886 4.29473 0.89872 -0.049916 -0.198503 -0.134787 1.52736 12.58253 8.67839 0.166592 0.575028 -0.068135 5.55933 0.07701 1.45938 0.161464 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-0.366985 0.007686 7.52354 3.31346 2.84491 -0.003060 -0.067926 0.227529 7.13629 13.07905 3.20061 -0.269600 0.081600 -0.464714 5.81086 -0.01118 5.72307 -0.033946 0.002349 0.051770 4.72311 0.28716 6.79908 -0.071272 -0.031099 0.065579 ----------------------------------------------------------------------------------- total drift: 0.000051 -0.000065 -0.000021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.3647244047 eV energy without entropy= -673.3647244047 energy(sigma->0) = -673.36472440 d Force = 0.1240646E+00[-0.107E-01, 0.259E+00] d Energy = 0.1248707E+00-0.806E-03 d Force = 0.5184245E+02[ 0.523E+02, 0.514E+02] d Ewald = 0.5184037E+02 0.208E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1183186E+00 (-0.3336431E+01) number of electron 560.0000043 magnetization augmentation part 34.6565457 magnetization free energy = -0.664041854623E+03 energy without entropy= -0.664041854623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7627576E-01 (-0.8708081E-01) number of electron 560.0000043 magnetization augmentation part 34.6479099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 0.9546 free energy = -0.664118130386E+03 energy without entropy= -0.664118130386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5637818E-02 (-0.2203785E-02) number of electron 560.0000043 magnetization augmentation part 34.6474154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 1.0639 1.6529 free energy = -0.664112492567E+03 energy without entropy= -0.664112492567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1729498E-02 (-0.1422845E-02) number of electron 560.0000043 magnetization augmentation part 34.6511532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.0140 0.9276 0.9276 free energy = -0.664110763069E+03 energy without entropy= -0.664110763069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3276395E-04 (-0.2434137E-03) number of electron 560.0000043 magnetization augmentation part 34.6492274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 2.2973 0.8556 1.0022 1.0022 free energy = -0.664110795833E+03 energy without entropy= -0.664110795833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6965519E-04 (-0.7359817E-04) number of electron 560.0000043 magnetization augmentation part 34.6492274 magnetization free energy = -0.664110865488E+03 energy without entropy= -0.664110865488E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8156 2 -39.4232 3 -38.5031 4 -39.2244 5 -38.8156 6 -39.4232 7 -39.2244 8 -38.5031 9 -42.7228 10 -42.8387 11 -44.5493 12 -43.8741 13 -44.1087 14 -44.1087 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-0.000936 7.03552 9.19656 0.48395 0.061600 0.027809 -0.163637 0.61674 2.33622 0.93157 0.202424 0.033408 -0.066964 0.64537 13.36567 0.48651 -0.017803 0.032142 0.073530 2.05918 1.70853 0.63613 0.152245 0.009410 0.007470 1.95654 14.15688 0.33488 0.318485 -0.091701 0.030615 7.50047 2.05205 3.74019 0.016855 -0.203482 -0.011913 7.48703 14.17131 4.21803 0.124470 -0.151799 0.040074 7.52674 3.31379 2.84550 -0.012643 -0.031250 0.138208 7.12888 13.08956 3.19993 -0.228120 0.086299 -0.378779 5.81061 -0.01186 5.72625 -0.037009 0.017783 0.019083 4.72565 0.29176 6.80454 -0.062782 -0.033293 0.053874 ----------------------------------------------------------------------------------- total drift: 0.000055 -0.000010 -0.000098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.5436857925 eV energy without entropy= -673.5436857925 energy(sigma->0) = -673.54368579 d Force = 0.1773560E+00[ 0.133E+00, 0.222E+00] d Energy = 0.1789614E+00-0.161E-02 d Force = 0.2791071E+02[ 0.281E+02, 0.277E+02] d Ewald = 0.2791170E+02-0.993E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.178961 1 .order -0.177356 -0.221916 -0.132796 (g-gl).g = 0.105E+01 g.g = 0.110E+01 gl.gl = 0.100E+01 g(Force) = 0.110E+01 g(Stress)= 0.000E+00 ortho =-0.275E-01 gamma = 1.04659 trial = 0.20703 opt step = 0.45618 (harmonic = 0.51552) maximal distance =0.06994934 next E = -673.626392 (d E = -0.26167) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2732098E-02 (-0.4831899E+01) number of electron 560.0000010 magnetization augmentation part 34.6795777 magnetization free energy = -0.664113527930E+03 energy without entropy= -0.664113527930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1110405E+00 (-0.1265423E+00) number of electron 560.0000010 magnetization augmentation part 34.6700564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.664224568451E+03 energy without entropy= -0.664224568451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8259131E-02 (-0.3221111E-02) number of electron 560.0000010 magnetization augmentation part 34.6682740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 1.0618 1.6770 free energy = -0.664216309321E+03 energy without entropy= -0.664216309321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2651635E-02 (-0.2092774E-02) number of electron 560.0000010 magnetization augmentation part 34.6723885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.0317 0.9296 0.9296 free energy = -0.664213657685E+03 energy without entropy= -0.664213657685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1180942E-04 (-0.3598748E-03) number of electron 560.0000010 magnetization augmentation part 34.6701592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 2.3106 0.8560 1.0023 1.0023 free energy = -0.664213669495E+03 energy without entropy= -0.664213669495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6920857E-04 (-0.1109466E-03) number of electron 560.0000010 magnetization augmentation part 34.6691804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.4974 1.0478 1.0478 0.9382 0.9382 free energy = -0.664213738703E+03 energy without entropy= -0.664213738703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9519602E-04 (-0.9815090E-05) number of electron 560.0000010 magnetization augmentation part 34.6691804 magnetization free energy = -0.664213833899E+03 energy without entropy= -0.664213833899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8068 2 -39.4263 3 -38.5185 4 -39.2128 5 -38.8068 6 -39.4263 7 -39.2128 8 -38.5185 9 -42.6961 10 -42.8501 11 -44.5798 12 -43.8105 13 -44.0320 14 -44.0320 15 -43.8105 16 -44.5798 17 -97.8439 18 -98.5543 19 -98.5124 20 -98.8469 21 -98.5543 22 -97.8439 23 -98.8469 24 -98.5124 25 -98.1495 26 -97.2202 27 -97.4969 28 -96.9507 29 -98.1495 30 -97.2202 31 -96.9507 32 -97.4969 33 -77.8555 34 -78.7529 35 -77.7531 36 -78.1264 37 -77.2636 38 -78.4336 39 -77.3064 40 -77.9150 41 -78.3843 42 -78.5917 43 -78.5219 44 -78.3026 45 -77.6297 46 -78.3621 47 -78.0264 48 -78.2138 49 -79.6531 50 -77.5403 51 -78.8380 52 -78.9333 53 -79.4874 54 -76.9421 55 -77.2016 56 -80.0038 57 -79.0745 58 -79.2815 59 -78.1878 60 -78.7529 61 -77.8555 62 -78.1264 63 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0.038227 ----------------------------------------------------------------------------------- total drift: 0.000056 -0.000011 -0.000149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.6375235609 eV energy without entropy= -673.6375235609 energy(sigma->0) = -673.63752356 d Force = 0.9192911E-01[ 0.240E-01, 0.160E+00] d Energy = 0.9383777E-01-0.191E-02 d Force = 0.3401050E+02[ 0.342E+02, 0.338E+02] d Ewald = 0.3401242E+02-0.191E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8820495E-01 (-0.1151347E+01) number of electron 559.9999971 magnetization augmentation part 34.6414373 magnetization free energy = -0.664301943655E+03 energy without entropy= -0.664301943655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2895420E-01 (-0.3541388E-01) number of electron 559.9999971 magnetization augmentation part 34.6508440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1039 1.1039 free energy = -0.664330897851E+03 energy without entropy= -0.664330897851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3211908E-02 (-0.9812065E-03) number of electron 559.9999971 magnetization augmentation part 34.6464081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 1.0602 2.0384 free energy = -0.664327685943E+03 energy without entropy= -0.664327685943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7467758E-03 (-0.5281409E-03) number of electron 559.9999971 magnetization augmentation part 34.6435664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.3704 1.0230 1.0230 free energy = -0.664326939167E+03 energy without entropy= -0.664326939167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2961222E-04 (-0.1128983E-03) number of electron 559.9999971 magnetization augmentation part 34.6450691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.5055 1.0903 1.0903 0.8165 free energy = -0.664326968779E+03 energy without entropy= -0.664326968779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2691417E-04 (-0.2224909E-04) number of electron 559.9999971 magnetization augmentation part 34.6450691 magnetization free energy = -0.664326995693E+03 energy without entropy= -0.664326995693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8054 2 -39.4178 3 -38.4911 4 -39.2327 5 -38.8054 6 -39.4178 7 -39.2327 8 -38.4911 9 -42.6603 10 -42.8569 11 -44.6439 12 -43.7786 13 -43.9994 14 -43.9994 15 -43.7786 16 -44.6439 17 -97.8271 18 -98.5792 19 -98.5058 20 -98.8473 21 -98.5792 22 -97.8271 23 -98.8473 24 -98.5058 25 -98.1304 26 -97.2199 27 -97.5024 28 -96.9564 29 -98.1304 30 -97.2199 31 -96.9564 32 -97.5024 33 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-0.180626 0.056264 3.97160 1.32225 1.26882 -0.185580 -0.041728 0.122554 4.31194 14.63764 1.28973 0.019875 0.129312 -0.032835 6.01685 2.50124 1.50358 -0.039706 0.035726 0.048016 6.21003 13.24409 1.75888 0.227758 -0.073899 0.128787 9.12220 5.51280 3.60088 0.252413 -0.189025 0.136468 9.30238 10.65172 3.45305 -0.067920 0.005656 0.048447 4.25432 2.74439 3.23125 -0.018781 0.003917 0.060927 4.35929 13.39661 3.36401 -0.115967 -0.036572 0.342962 7.55522 -0.16190 0.95660 -0.056994 0.092535 0.112725 5.64747 0.48529 9.83528 0.111035 0.077393 -0.083804 1.00764 2.93247 4.14096 -0.023436 0.008656 0.092654 0.86552 13.29275 4.13954 0.035544 -0.024912 0.011228 5.91290 6.30314 0.22193 0.002378 0.119394 0.039462 6.24268 9.76589 0.40905 -0.039608 -0.094413 0.022944 1.46361 2.46608 0.43353 0.018101 -0.094836 -0.091237 0.98249 14.25403 0.29174 0.086476 0.052812 -0.034270 7.62698 3.02350 3.77853 0.044815 -0.069302 0.089706 7.52454 13.20293 4.09443 -0.024569 -0.126853 -0.050857 5.51946 -0.25191 6.63560 -0.031033 0.010490 0.022449 0.28549 8.26781 8.18076 -0.062598 0.148075 0.250299 0.36927 7.51168 9.50652 -0.011547 -0.037333 0.319359 1.99465 7.61456 0.73169 -0.009111 0.051431 0.123291 2.96536 8.47075 -0.08401 0.006968 -0.155424 -0.071362 6.95591 10.49305 5.06876 0.018825 0.001164 -0.011356 6.83961 5.47958 5.07761 -0.044147 0.000999 -0.007901 7.78257 9.97992 6.33095 0.029928 0.110670 0.016476 7.71668 5.90088 6.30982 -0.014290 -0.051961 -0.009773 2.78192 14.69584 8.89103 0.055721 0.151977 0.307716 2.78904 2.01357 8.85535 0.022968 -0.039913 0.065576 1.37049 14.90896 9.50364 0.015465 -0.031285 0.134349 1.52318 1.84591 9.68427 -0.102574 0.028107 -0.063355 7.76433 10.72538 9.49431 0.030752 0.012166 -0.094058 7.77344 5.67583 9.02948 0.014915 0.078088 -0.025088 6.45074 9.92926 9.64755 -0.000288 0.069386 -0.024034 6.33785 6.31827 9.33278 -0.103715 -0.025509 -0.009002 0.90627 9.91437 5.72921 -0.131218 -0.089063 -0.093746 0.89929 5.97914 6.22907 -0.035439 0.053932 -0.011739 1.28709 10.97551 6.76541 0.055507 -0.105286 0.009730 0.86992 4.71330 7.11389 0.038415 -0.027697 0.001219 2.59188 8.04034 4.22950 0.045191 -0.033654 0.018132 3.67235 7.72902 3.14675 0.038988 0.047203 -0.030974 8.11611 -0.24001 1.77996 0.062598 -0.148075 -0.250299 8.03233 0.51612 0.45421 0.011547 0.037333 -0.319359 6.40695 0.41324 9.22903 0.009111 -0.051431 -0.123291 5.43624 -0.44295 10.04474 -0.006968 0.155424 0.071362 1.56199 2.54822 4.88311 0.044147 -0.000999 0.007901 1.44569 13.59035 4.89197 -0.018825 -0.001164 0.011356 0.68492 2.12692 3.65090 0.014290 0.051961 0.009773 0.61903 14.10348 3.62978 -0.029928 -0.110670 -0.016476 5.61256 6.01423 1.10538 -0.022968 0.039913 -0.065576 5.61968 9.38756 1.06969 -0.055721 -0.151977 -0.307716 6.87842 6.18189 0.27646 0.102574 -0.028107 0.063355 7.03111 9.17444 0.45708 -0.015465 0.031285 -0.134349 0.62816 2.35197 0.93124 -0.014915 -0.078088 0.025088 0.63727 13.35802 0.46641 -0.030752 -0.012166 0.094058 2.06376 1.70953 0.62794 0.103715 0.025509 0.009002 1.95086 14.15414 0.31317 0.000288 -0.069386 0.024034 7.50231 2.04866 3.73165 0.035439 -0.053932 0.011739 7.49533 14.16903 4.23152 0.131218 0.089063 0.093746 7.53168 3.31450 2.84684 -0.038415 0.027697 -0.001219 7.11451 13.10789 3.19531 -0.055507 0.105286 -0.009730 5.80972 -0.01254 5.73123 -0.045191 0.033654 -0.018132 4.72925 0.29878 6.81397 -0.038988 -0.047203 0.030974 ----------------------------------------------------------------------------------- total drift: 0.000065 -0.000040 -0.000085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.7491465155 eV energy without entropy= -673.7491465155 energy(sigma->0) = -673.74914652 d Force = 0.1112570E+00[ 0.681E-01, 0.154E+00] d Energy = 0.1116230E+00-0.366E-03 d Force = 0.3827685E+02[ 0.381E+02, 0.384E+02] d Ewald = 0.3827675E+02 0.920E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111623 1 .order -0.111257 -0.154376 -0.068138 (g-gl).g = 0.388E+00 g.g = 0.567E+00 gl.gl = 0.110E+01 g(Force) = 0.567E+00 g(Stress)= 0.000E+00 ortho = 0.965E-01 gamma = 0.35220 trial = 0.25686 opt step = 0.45981 (harmonic = 0.45981) maximal distance =0.02672119 next E = -673.775699 (d E = -0.13818) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1236045E-01 (-0.7180899E+00) number of electron 559.9999946 magnetization augmentation part 34.6233059 magnetization free energy = -0.664339329227E+03 energy without entropy= -0.664339329227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1807408E-01 (-0.2213792E-01) number of electron 559.9999946 magnetization augmentation part 34.6308591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1232 1.1232 free energy = -0.664357403311E+03 energy without entropy= -0.664357403311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2013879E-02 (-0.6036798E-03) number of electron 559.9999946 magnetization augmentation part 34.6274379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 1.0506 2.0246 free energy = -0.664355389432E+03 energy without entropy= -0.664355389432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4729014E-03 (-0.3137402E-03) number of electron 559.9999946 magnetization augmentation part 34.6251472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 2.3432 1.0117 1.0117 free energy = -0.664354916530E+03 energy without entropy= -0.664354916530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3496476E-05 (-0.6630968E-04) number of electron 559.9999946 magnetization augmentation part 34.6251472 magnetization free energy = -0.664354920027E+03 energy without entropy= -0.664354920027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8045 2 -39.4117 3 -38.4675 4 -39.2511 5 -38.8045 6 -39.4117 7 -39.2511 8 -38.4675 9 -42.6312 10 -42.8628 11 -44.6952 12 -43.7551 13 -43.9772 14 -43.9772 15 -43.7551 16 -44.6952 17 -97.8134 18 -98.5984 19 -98.5018 20 -98.8495 21 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225 -5.6566 2.00000 226 -5.6380 2.00000 227 -5.6178 2.00000 228 -5.5618 2.00000 229 -5.5204 2.00000 230 -5.5082 2.00000 231 -5.4826 2.00000 232 -5.4474 2.00000 233 -5.2687 2.00000 234 -5.2631 2.00000 235 -5.2147 2.00000 236 -5.2033 2.00000 237 -5.1451 2.00000 238 -5.1320 2.00000 239 -5.0878 2.00000 240 -5.0489 2.00000 241 -5.0438 2.00000 242 -5.0350 2.00000 243 -5.0313 2.00000 244 -5.0176 2.00000 245 -4.9295 2.00000 246 -4.9257 2.00000 247 -4.9102 2.00000 248 -4.9028 2.00000 249 -4.8522 2.00000 250 -4.8431 2.00000 251 -4.7819 2.00000 252 -4.7791 2.00000 253 -4.7274 2.00000 254 -4.7098 2.00000 255 -4.7007 2.00000 256 -4.6972 2.00000 257 -4.6769 2.00000 258 -4.6395 2.00000 259 -4.6233 2.00000 260 -4.6212 2.00000 261 -4.6026 2.00000 262 -4.5879 2.00000 263 -4.5740 2.00000 264 -4.5456 2.00000 265 -4.4790 2.00000 266 -4.4774 2.00000 267 -4.4363 2.00000 268 -4.4278 2.00000 269 -4.2191 2.00000 270 -4.2182 2.00000 271 -4.0921 2.00000 272 -4.0793 2.00000 273 -3.9515 2.00000 274 -3.9478 2.00000 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0.087174 0.004114 -0.019049 8.87935 2.51660 6.35978 -0.278543 0.185407 -0.126899 4.04606 10.68839 6.59529 0.092385 -0.008853 -0.292834 4.14831 5.28388 6.73232 0.082261 -0.070306 -0.231520 0.84167 8.18512 9.00495 0.085334 -0.015541 -0.185724 2.75890 7.53825 0.12511 -0.243379 0.130676 0.168769 7.53553 10.79269 5.82139 -0.025615 -0.025559 0.028396 7.39259 5.09429 5.81775 0.054908 -0.072297 -0.042219 2.15854 14.32071 9.55392 0.053694 0.089699 -0.004118 2.48867 1.72091 9.74048 0.068049 -0.137965 -0.020051 7.42012 9.82710 9.67056 0.022381 0.214395 -0.017585 6.93822 5.56379 9.53093 -0.052168 0.008429 0.120836 0.87614 10.88046 5.86350 0.132476 0.105424 0.280074 0.77316 5.00345 6.18216 -0.028202 0.228425 -0.096155 2.88397 8.28123 3.32500 0.036945 -0.018421 -0.031619 3.96087 3.77911 1.07111 0.024103 0.235786 -0.198188 4.11341 12.17045 1.25068 -0.124446 -0.065745 -0.098536 9.29403 3.95081 1.71613 0.011056 -0.160655 -0.280266 8.73106 11.96087 1.46783 -0.083171 -0.201633 -0.022392 1.36215 5.66570 2.01936 0.161909 -0.165978 -0.240140 1.32515 10.86804 1.64061 -0.381724 -0.031610 -0.061897 8.67777 6.31326 1.36155 0.412953 -0.319096 0.234803 8.86116 9.54883 1.34067 -0.230107 -0.434343 -0.116586 3.96990 1.31760 1.27288 -0.170338 0.085061 0.134540 4.31497 14.64285 1.28901 0.066972 -0.006448 0.033486 6.01728 2.49986 1.50412 -0.211513 0.048121 0.072568 6.21582 13.24069 1.76457 0.019219 -0.043780 0.121696 9.12408 5.51120 3.60095 0.278543 -0.185407 0.126899 9.30087 10.65077 3.45332 -0.087174 -0.004114 0.019049 4.25329 2.74392 3.22840 -0.082261 0.070306 0.231520 4.35554 13.39501 3.36544 -0.092385 0.008853 0.292834 7.55993 -0.15732 0.95578 -0.085334 0.015541 0.185724 5.64270 0.48955 9.83561 0.243379 -0.130676 -0.168769 1.00901 2.93351 4.14298 -0.054908 0.072297 0.042219 0.86607 13.29071 4.13934 0.025615 0.025559 -0.028396 5.91293 6.30689 0.22024 -0.068049 0.137965 0.020051 6.24306 9.76269 0.40680 -0.053694 -0.089699 0.004118 1.46338 2.46401 0.42979 0.052168 -0.008429 -0.120836 0.98148 14.25630 0.29017 -0.022381 -0.214395 0.017585 7.62844 3.02435 3.77856 0.028202 -0.228425 0.096155 7.52547 13.20294 4.09723 -0.132476 -0.105424 -0.280074 5.51763 -0.25343 6.63573 -0.036945 0.018421 0.031619 0.27369 8.27401 8.18588 -0.039385 0.107179 0.303117 0.36891 7.51011 9.51250 -0.062769 -0.082565 0.326207 1.99204 7.61153 0.72945 0.161086 0.041904 -0.009515 2.96629 8.47102 -0.08822 -0.037664 -0.343729 -0.025267 6.95655 10.49352 5.06927 0.016686 0.001339 -0.017184 6.83857 5.47872 5.07795 -0.079516 0.031912 -0.058496 7.78485 9.98205 6.33217 0.013196 0.153855 -0.012931 7.71600 5.89677 6.31008 -0.002838 -0.012550 0.002613 2.78588 14.70114 8.89869 0.038970 0.165678 0.313561 2.79304 2.01123 8.85894 0.004802 -0.040367 0.066665 1.37150 14.91313 9.51034 0.019469 -0.003792 0.125931 1.52487 1.84607 9.68712 -0.164561 0.041282 -0.084785 7.76723 10.72965 9.49739 -0.068679 -0.255051 -0.046462 7.77057 5.67275 9.02966 0.078331 0.113583 -0.057456 6.45198 9.93036 9.65195 -0.004465 0.066381 -0.023938 6.33632 6.31749 9.33457 -0.123192 0.016430 -0.023479 0.90362 9.91399 5.72576 -0.135857 -0.064146 -0.100331 0.89878 5.98150 6.23090 -0.050508 -0.079610 -0.024855 1.29140 10.97102 6.76842 -0.036741 -0.114354 -0.190282 0.86906 4.71306 7.11339 0.049058 -0.038982 0.025694 2.59234 8.04022 4.22858 0.050725 -0.031795 0.016702 3.67192 7.72784 3.14449 0.032929 0.052602 -0.025395 8.12791 -0.24621 1.77485 0.039385 -0.107179 -0.303117 8.03269 0.51769 0.44822 0.062769 0.082565 -0.326207 6.40956 0.41627 9.23127 -0.161086 -0.041904 0.009515 5.43531 -0.44322 10.04894 0.037664 0.343729 0.025267 1.56303 2.54908 4.88278 0.079516 -0.031912 0.058496 1.44505 13.58988 4.89145 -0.016686 -0.001339 0.017184 0.68560 2.13103 3.65065 0.002838 0.012550 -0.002613 0.61675 14.10135 3.62856 -0.013196 -0.153855 0.012931 5.60856 6.01657 1.10178 -0.004802 0.040367 -0.066665 5.61573 9.38226 1.06204 -0.038970 -0.165678 -0.313561 6.87673 6.18173 0.27361 0.164561 -0.041282 0.084785 7.03010 9.17027 0.45039 -0.019469 0.003792 -0.125931 0.63103 2.35505 0.93107 -0.078331 -0.113583 0.057456 0.63438 13.35375 0.46334 0.068679 0.255051 0.046462 2.06529 1.71031 0.62616 0.123192 -0.016430 0.023479 1.94962 14.15304 0.30878 0.004465 -0.066381 0.023938 7.50282 2.04630 3.72982 0.050508 0.079610 0.024855 7.49798 14.16941 4.23497 0.135857 0.064146 0.100331 7.53254 3.31474 2.84733 -0.049058 0.038982 -0.025694 7.11020 13.11238 3.19231 0.036741 0.114354 0.190282 5.80926 -0.01242 5.73214 -0.050725 0.031795 -0.016702 4.72968 0.29996 6.81623 -0.032929 -0.052602 0.025395 ----------------------------------------------------------------------------------- total drift: 0.000073 -0.000061 -0.000039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.7758711382 eV energy without entropy= -673.7758711382 energy(sigma->0) = -673.77587114 d Force = 0.2711117E-01[ 0.385E-03, 0.538E-01] d Energy = 0.2672462E-01 0.387E-03 d Force = 0.3005921E+02[ 0.300E+02, 0.301E+02] d Ewald = 0.3005917E+02 0.363E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7994792E-01 (-0.9223226E+00) number of electron 559.9999928 magnetization augmentation part 34.6080738 magnetization free energy = -0.664434864447E+03 energy without entropy= -0.664434864447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2167211E-01 (-0.2497033E-01) number of electron 559.9999928 magnetization augmentation part 34.6170528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.664456536555E+03 energy without entropy= -0.664456536555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1529090E-02 (-0.5672365E-03) number of electron 559.9999928 magnetization augmentation part 34.6128422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 1.0289 1.9892 free energy = -0.664455007465E+03 energy without entropy= -0.664455007465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3924665E-03 (-0.5002183E-03) number of electron 559.9999928 magnetization augmentation part 34.6083978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.1863 0.9502 0.9502 free energy = -0.664454614998E+03 energy without entropy= -0.664454614998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1215285E-04 (-0.9135789E-04) number of electron 559.9999928 magnetization augmentation part 34.6083978 magnetization free energy = -0.664454602846E+03 energy without entropy= -0.664454602846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8016 2 -39.3969 3 -38.4495 4 -39.2449 5 -38.8016 6 -39.3969 7 -39.2449 8 -38.4495 9 -42.6170 10 -42.8482 11 -44.6994 12 -43.7265 13 -43.9841 14 -43.9841 15 -43.7265 16 -44.6994 17 -97.8076 18 -98.6100 19 -98.5050 20 -98.8513 21 -98.6100 22 -97.8076 23 -98.8513 24 -98.5050 25 -98.0910 26 -97.2136 27 -97.5068 28 -96.9585 29 -98.0910 30 -97.2136 31 -96.9585 32 -97.5067 33 -77.8426 34 -78.8457 35 -77.6796 36 -78.2141 37 -77.1300 38 -78.5775 39 -77.4016 40 -77.8346 41 -78.3929 42 -78.5145 43 -78.4527 44 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0.278E-02 ----------------------------------------------------------------------------------------------- 0.677E-04 -.891E-04 0.202E-04 -.796E-12 -.689E-12 -.304E-11 0.107E-13 0.258E-13 0.715E-13 -.172E-06 0.122E-05 -.107E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15378 8.05501 3.53760 0.110254 0.033132 -0.033768 5.16648 8.16078 6.07960 0.012956 0.024723 0.076342 5.52515 13.02890 6.11710 0.095596 -0.061825 0.190553 5.54236 3.02989 5.57121 0.004262 -0.037993 0.099580 0.24782 -0.02721 6.42312 -0.110254 -0.033132 0.033768 3.23512 -0.13298 3.88112 -0.012956 -0.024723 -0.076342 2.85924 4.99791 4.38952 -0.004262 0.037993 -0.099580 2.87645 11.05450 3.84362 -0.095596 0.061825 -0.190553 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.12781 4.28237 0.90245 -0.023553 0.030583 -0.025034 1.56179 12.66284 8.61919 0.018721 0.056039 -0.256881 5.61805 0.09859 1.48864 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0.000247 3.67178 7.72710 3.14188 0.039741 0.047568 -0.024052 8.14066 -0.25373 1.76661 0.071814 -0.069861 -0.262447 8.03367 0.52012 0.43885 0.030741 -0.004477 -0.228801 6.41077 0.41904 9.23371 -0.195223 -0.047651 0.030605 5.43468 -0.44024 10.05360 0.054626 0.392876 0.007425 1.56488 2.54967 4.88297 0.090819 -0.045218 0.078442 1.44422 13.58938 4.89108 -0.009476 0.000963 0.024968 0.68634 2.13546 3.65036 -0.004379 -0.007705 -0.006905 0.61423 14.09765 3.62740 -0.007972 -0.144705 0.013824 5.60432 6.01942 1.09738 -0.006204 0.028943 -0.037198 5.61120 9.37512 1.05103 -0.064342 -0.208358 -0.273756 6.87652 6.18116 0.27142 0.100794 -0.035256 0.089854 7.02886 9.16592 0.44216 -0.000917 -0.026730 -0.107536 0.63331 2.35721 0.93143 -0.065045 -0.125333 0.047113 0.63199 13.35168 0.46055 0.103214 0.351843 0.028816 2.06806 1.71098 0.62451 0.119512 -0.026286 0.030214 1.94837 14.15125 0.30439 -0.003466 -0.064296 0.023979 7.50383 2.04459 3.72814 0.054384 0.100629 0.036439 7.50204 14.17042 4.23953 0.134011 -0.051611 0.084897 7.53299 3.31537 2.84761 -0.033792 0.024237 0.033563 7.10602 13.11818 3.19096 0.062612 0.104845 0.242195 5.80829 -0.01200 5.73294 -0.061763 0.026227 -0.000247 4.72982 0.30070 6.81885 -0.039741 -0.047568 0.024052 ----------------------------------------------------------------------------------- total drift: 0.000067 -0.000088 0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.8746254244 eV energy without entropy= -673.8746254244 energy(sigma->0) = -673.87462542 d Force = 0.9892791E-01[ 0.851E-01, 0.113E+00] d Energy = 0.9875429E-01 0.174E-03 d Force = 0.3395207E+02[ 0.340E+02, 0.339E+02] d Ewald = 0.3395231E+02-0.240E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.098754 1 .order -0.098928 -0.112783 -0.085073 (g-gl).g = 0.615E+00 g.g = 0.573E+00 gl.gl = 0.567E+00 g(Force) = 0.573E+00 g(Stress)= 0.000E+00 ortho = 0.190E-02 gamma = 1.08526 trial = 0.19628 opt step = 0.78512 (harmonic = 0.79888) maximal distance =0.05100850 next E = -674.005390 (d E = -0.22952) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4973414E-01 (-0.8290511E+01) number of electron 559.9999907 magnetization augmentation part 34.5578294 magnetization free energy = -0.664404880855E+03 energy without entropy= -0.664404880855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1988058E+00 (-0.2293950E+00) number of electron 559.9999907 magnetization augmentation part 34.5867703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 0.8766 free energy = -0.664603686625E+03 energy without entropy= -0.664603686625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1400454E-01 (-0.5209146E-02) number of electron 559.9999907 magnetization augmentation part 34.5679350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 1.0349 1.9402 free energy = -0.664589682090E+03 energy without entropy= -0.664589682090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4412863E-02 (-0.4727533E-02) number of electron 559.9999907 magnetization augmentation part 34.5515256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.1788 0.9730 0.9204 free energy = -0.664585269226E+03 energy without entropy= -0.664585269226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2533477E-03 (-0.8639748E-03) number of electron 559.9999907 magnetization augmentation part 34.5569405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4653 1.0432 1.0432 0.7814 free energy = -0.664585015878E+03 energy without entropy= -0.664585015878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8075043E-04 (-0.2421216E-03) number of electron 559.9999907 magnetization augmentation part 34.5593003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.5913 0.9939 0.9939 0.9887 0.9887 free energy = -0.664585096629E+03 energy without entropy= -0.664585096629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4470730E-04 (-0.2782664E-04) number of electron 559.9999907 magnetization augmentation part 34.5593003 magnetization free energy = -0.664585141336E+03 energy without entropy= -0.664585141336E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7883 2 -39.3476 3 -38.4016 4 -39.2090 5 -38.7883 6 -39.3476 7 -39.2090 8 -38.4016 9 -42.5808 10 -42.7906 11 -44.6922 12 -43.6394 13 -44.0148 14 -44.0148 15 -43.6394 16 -44.6922 17 -97.7915 18 -98.6343 19 -98.5135 20 -98.8465 21 -98.6343 22 -97.7915 23 -98.8465 24 -98.5134 25 -98.0134 26 -97.1904 27 -97.5090 28 -96.9376 29 -98.0134 30 -97.1904 31 -96.9377 32 -97.5090 33 -77.8221 34 -78.7998 35 -77.6355 36 -78.1334 37 -77.1913 38 -78.5921 39 -77.2933 40 -77.9735 41 -78.4489 42 -78.4873 43 -78.4420 44 -78.3245 45 -77.6000 46 -78.3918 47 -77.9422 48 -78.2608 49 -79.6559 50 -77.5836 51 -78.8427 52 -78.9623 53 -79.5128 54 -77.0107 55 -77.1882 56 -80.0077 57 -78.8126 58 -79.2256 59 -78.0795 60 -78.7998 61 -77.8221 62 -78.1334 63 -77.6355 64 -78.5921 65 -77.1913 66 -77.9735 67 -77.2933 68 -78.4873 69 -78.4489 70 -78.3245 71 -78.4420 72 -78.3918 73 -77.6000 74 -78.2608 75 -77.9422 76 -79.6559 77 -77.5836 78 -78.9623 79 -78.8427 80 -77.0107 81 -79.5128 82 -80.0077 83 -77.1882 84 -79.2256 85 -78.8126 86 -78.0795 87 -42.6702 88 -43.4990 89 -41.3711 90 -41.5387 91 -42.3271 92 -42.2338 93 -42.3417 94 -42.3523 95 -43.1636 96 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external pressure = -1.72 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 ----------------------------------------------------------------------------------------------- 0.503E+02 0.105E+02 0.366E+03 -.502E+02 -.103E+02 -.368E+03 -.132E-01 -.123E+00 0.181E+01 0.234E-02 -.150E-01 -.253E-01 -.794E+02 -.176E+01 -.269E+03 0.793E+02 0.173E+01 0.269E+03 0.170E+00 0.655E-01 -.240E+00 0.142E-01 -.104E-01 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0.104201 7.02513 9.15289 0.41749 0.049924 -0.115052 -0.057732 0.64015 2.36369 0.93250 -0.015374 -0.156703 0.007700 0.62483 13.34546 0.45219 0.203274 0.632709 -0.019863 2.07638 1.71297 0.61956 0.104288 -0.046682 0.048172 1.94459 14.14590 0.29124 -0.029708 -0.057355 0.024082 7.50685 2.03944 3.72308 0.067813 0.169298 0.073065 7.51424 14.17344 4.25324 0.121276 -0.394007 0.032509 7.53431 3.31725 2.84844 0.013750 -0.019660 0.207702 7.09349 13.13558 3.18690 0.143206 0.068324 0.395987 5.80539 -0.01073 5.73535 -0.095449 0.009529 0.052742 4.73024 0.30292 6.82668 -0.056096 -0.033492 0.020471 ----------------------------------------------------------------------------------- total drift: 0.000073 -0.000052 0.000047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.0018381828 eV energy without entropy= -674.0018381828 energy(sigma->0) = -674.00183818 d Force = 0.1288121E+00[ 0.241E-02, 0.255E+00] d Energy = 0.1272128E+00 0.160E-02 d Force = 0.1026574E+03[ 0.103E+03, 0.102E+03] d Ewald = 0.1026649E+03-0.750E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9203047E-01 (-0.1806020E+01) number of electron 559.9999940 magnetization augmentation part 34.5887246 magnetization free energy = -0.664677127100E+03 energy without entropy= -0.664677127100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4263496E-01 (-0.4873630E-01) number of electron 559.9999940 magnetization augmentation part 34.5836676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.664719762059E+03 energy without entropy= -0.664719762059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2747943E-02 (-0.1222812E-02) number of electron 559.9999940 magnetization augmentation part 34.5827240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 1.0960 1.6161 free energy = -0.664717014116E+03 energy without entropy= -0.664717014116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1088772E-02 (-0.7411530E-03) number of electron 559.9999940 magnetization augmentation part 34.5847249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.9807 1.0659 0.8121 free energy = -0.664715925344E+03 energy without entropy= -0.664715925344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6756667E-04 (-0.1429995E-03) number of electron 559.9999940 magnetization augmentation part 34.5836887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 2.2893 0.9856 0.9856 0.8001 free energy = -0.664715992910E+03 energy without entropy= -0.664715992910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5546620E-04 (-0.3446982E-04) number of electron 559.9999940 magnetization augmentation part 34.5836887 magnetization free energy = -0.664716048377E+03 energy without entropy= -0.664716048377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7804 2 -39.3328 3 -38.3933 4 -39.1830 5 -38.7804 6 -39.3328 7 -39.1830 8 -38.3933 9 -42.5852 10 -42.7895 11 -44.6747 12 -43.6107 13 -44.0307 14 -44.0307 15 -43.6107 16 -44.6747 17 -97.7820 18 -98.6247 19 -98.4808 20 -98.8501 21 -98.6247 22 -97.7820 23 -98.8501 24 -98.4808 25 -97.9646 26 -97.1929 27 -97.5262 28 -96.9343 29 -97.9646 30 -97.1929 31 -96.9343 32 -97.5262 33 -77.7932 34 -78.7794 35 -77.6424 36 -78.1596 37 -77.1840 38 -78.5441 39 -77.2622 40 -77.9597 41 -78.3876 42 -78.5364 43 -78.4167 44 -78.3332 45 -77.5956 46 -78.4028 47 -77.9487 48 -78.2324 49 -79.6720 50 -77.5871 51 -78.8637 52 -78.9574 53 -79.5011 54 -77.0252 55 -77.2068 56 -80.0116 57 -78.8015 58 -79.2262 59 -78.0427 60 -78.7794 61 -77.7932 62 -78.1596 63 -77.6424 64 -78.5441 65 -77.1840 66 -77.9597 67 -77.2622 68 -78.5364 69 -78.3876 70 -78.3332 71 -78.4167 72 -78.4028 73 -77.5956 74 -78.2324 75 -77.9487 76 -79.6720 77 -77.5871 78 -78.9574 79 -78.8637 80 -77.0252 81 -79.5011 82 -80.0116 83 -77.2068 84 -79.2262 85 -78.8015 86 -78.0427 87 -42.6471 88 -43.5571 89 -41.4470 90 -41.6263 91 -42.3392 92 -42.1917 93 -42.3824 94 -42.3430 95 -43.1359 96 -41.0180 97 -42.8682 98 -40.9824 99 -41.0162 100 -43.4706 101 -41.2616 102 -43.2483 103 -42.6438 104 -42.7468 105 -41.9243 106 -42.6467 107 -42.0242 108 -41.9447 109 -42.6471 110 -43.5569 111 -41.4470 112 -41.6263 113 -42.1918 114 -42.3392 115 -42.3431 116 -42.3823 117 -41.0180 118 -43.1359 119 -40.9824 120 -42.8681 121 -43.4706 122 -41.0162 123 -43.2483 124 -41.2617 125 -42.7468 126 -42.6439 127 -42.6466 128 -41.9243 129 -42.0243 130 -41.9447 E-fermi : -3.4779 XC(G=0): -4.2108 alpha+bet : -3.3226 Fermi energy: -3.4779433349 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 2.9564 0.00000 302 3.0416 0.00000 303 3.0983 0.00000 304 3.1266 0.00000 305 3.1340 0.00000 306 3.1764 0.00000 307 3.2145 0.00000 308 3.2747 0.00000 309 3.2877 0.00000 310 3.3233 0.00000 311 3.3448 0.00000 312 3.3878 0.00000 313 3.4087 0.00000 314 3.4090 0.00000 315 3.4748 0.00000 316 3.5347 0.00000 317 3.5653 0.00000 318 3.5748 0.00000 319 3.6507 0.00000 320 3.6664 0.00000 321 3.6806 0.00000 322 3.7339 0.00000 323 3.7483 0.00000 324 3.7938 0.00000 325 3.8191 0.00000 326 3.8299 0.00000 327 3.8746 0.00000 328 3.9381 0.00000 329 3.9421 0.00000 330 3.9971 0.00000 331 4.0296 0.00000 332 4.0589 0.00000 333 4.1122 0.00000 334 4.1175 0.00000 335 4.1239 0.00000 336 4.1568 0.00000 337 4.1823 0.00000 338 4.2075 0.00000 339 4.2394 0.00000 340 4.2799 0.00000 341 4.2989 0.00000 342 4.3183 0.00000 343 4.3777 0.00000 344 4.4146 0.00000 345 4.4274 0.00000 346 4.4413 0.00000 347 4.4657 0.00000 348 4.4782 0.00000 349 4.5325 0.00000 350 4.5373 0.00000 351 4.5743 0.00000 352 4.6021 0.00000 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2.00000 147 -9.2890 2.00000 148 -9.2708 2.00000 149 -9.2162 2.00000 150 -9.2083 2.00000 151 -9.1109 2.00000 152 -8.9922 2.00000 153 -8.9752 2.00000 154 -8.8958 2.00000 155 -8.8094 2.00000 156 -8.7114 2.00000 157 -8.6470 2.00000 158 -8.6387 2.00000 159 -8.5306 2.00000 160 -8.4030 2.00000 161 -8.3260 2.00000 162 -8.1516 2.00000 163 -7.9680 2.00000 164 -7.9596 2.00000 165 -7.6750 2.00000 166 -7.6415 2.00000 167 -7.4175 2.00000 168 -7.4051 2.00000 169 -7.3680 2.00000 170 -7.3322 2.00000 171 -7.2896 2.00000 172 -7.2609 2.00000 173 -7.1634 2.00000 174 -7.1298 2.00000 175 -7.0838 2.00000 176 -7.0601 2.00000 177 -7.0477 2.00000 178 -7.0406 2.00000 179 -7.0129 2.00000 180 -7.0042 2.00000 181 -6.8841 2.00000 182 -6.8418 2.00000 183 -6.8363 2.00000 184 -6.8078 2.00000 185 -6.7728 2.00000 186 -6.7480 2.00000 187 -6.7425 2.00000 188 -6.7368 2.00000 189 -6.6760 2.00000 190 -6.6685 2.00000 191 -6.6348 2.00000 192 -6.6311 2.00000 193 -6.6239 2.00000 194 -6.5313 2.00000 195 -6.5187 2.00000 196 -6.5007 2.00000 197 -6.4750 2.00000 198 -6.4549 2.00000 199 -6.4407 2.00000 200 -6.4402 2.00000 201 -6.4014 2.00000 202 -6.3969 2.00000 203 -6.3882 2.00000 204 -6.3684 2.00000 205 -6.2817 2.00000 206 -6.2628 2.00000 207 -6.2297 2.00000 208 -6.2111 2.00000 209 -6.1296 2.00000 210 -6.0671 2.00000 211 -6.0504 2.00000 212 -6.0132 2.00000 213 -5.9792 2.00000 214 -5.9450 2.00000 215 -5.9294 2.00000 216 -5.8958 2.00000 217 -5.8770 2.00000 218 -5.8592 2.00000 219 -5.7775 2.00000 220 -5.7470 2.00000 221 -5.7235 2.00000 222 -5.6878 2.00000 223 -5.6336 2.00000 224 -5.5976 2.00000 225 -5.5894 2.00000 226 -5.5824 2.00000 227 -5.5302 2.00000 228 -5.5278 2.00000 229 -5.5213 2.00000 230 -5.5114 2.00000 231 -5.4503 2.00000 232 -5.3946 2.00000 233 -5.2590 2.00000 234 -5.2444 2.00000 235 -5.2161 2.00000 236 -5.1901 2.00000 237 -5.1459 2.00000 238 -5.0948 2.00000 239 -5.0534 2.00000 240 -5.0511 2.00000 241 -5.0446 2.00000 242 -5.0366 2.00000 243 -5.0211 2.00000 244 -4.9982 2.00000 245 -4.8964 2.00000 246 -4.8857 2.00000 247 -4.8712 2.00000 248 -4.8597 2.00000 249 -4.8292 2.00000 250 -4.8290 2.00000 251 -4.7714 2.00000 252 -4.7664 2.00000 253 -4.7613 2.00000 254 -4.7237 2.00000 255 -4.7009 2.00000 256 -4.6969 2.00000 257 -4.6650 2.00000 258 -4.6596 2.00000 259 -4.6245 2.00000 260 -4.5985 2.00000 261 -4.5868 2.00000 262 -4.5809 2.00000 263 -4.5551 2.00000 264 -4.5507 2.00000 265 -4.5198 2.00000 266 -4.5149 2.00000 267 -4.3700 2.00000 268 -4.3601 2.00000 269 -4.2462 2.00000 270 -4.2452 2.00000 271 -4.0235 2.00000 272 -4.0088 2.00000 273 -3.9525 2.00000 274 -3.9489 2.00000 275 -3.8556 2.00000 276 -3.8521 2.00000 277 -3.7707 2.00000 278 -3.7689 2.00000 279 -3.7370 2.00000 280 -3.7156 2.00000 281 0.5741 0.00000 282 0.5804 0.00000 283 1.0337 0.00000 284 1.0485 0.00000 285 1.5686 0.00000 286 1.6356 0.00000 287 1.7834 0.00000 288 1.8523 0.00000 289 2.0591 0.00000 290 2.1095 0.00000 291 2.2710 0.00000 292 2.3019 0.00000 293 2.4377 0.00000 294 2.5008 0.00000 295 2.6424 0.00000 296 2.6454 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.16639 8.06419 3.52615 0.063763 0.000989 0.012949 5.17793 8.16533 6.08955 0.007731 0.022290 0.077644 5.53797 13.02293 6.14154 0.069812 -0.033379 0.140426 5.53977 3.02647 5.57443 0.025884 -0.053721 0.076913 0.23521 -0.03639 6.43458 -0.063763 -0.000989 -0.012949 3.22367 -0.13753 3.87118 -0.007731 -0.022290 -0.077644 2.86183 5.00133 4.38629 -0.025884 0.053721 -0.076913 2.86363 11.06047 3.81918 -0.069812 0.033379 -0.140426 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.11753 4.28034 0.90377 0.127518 -0.076523 -0.071616 1.58016 12.70941 8.57455 -0.066907 -0.093464 -0.226561 5.64807 0.11811 1.46085 -0.038772 0.119202 -0.090306 2.75353 7.90969 8.49988 0.038772 -0.119202 0.090306 6.82144 11.37399 1.38617 0.066907 0.093464 0.226561 6.28408 3.74746 9.05696 -0.127518 0.076523 0.071616 8.49485 13.34971 8.00706 0.231583 0.176265 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----------------------------------------------------------------------------------- total drift: 0.000074 -0.000059 0.000111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1285262605 eV energy without entropy= -674.1285262605 energy(sigma->0) = -674.12852626 d Force = 0.1259833E+00[ 0.914E-01, 0.161E+00] d Energy = 0.1266881E+00-0.705E-03 d Force = 0.2037133E+02[ 0.205E+02, 0.202E+02] d Ewald = 0.2037146E+02-0.133E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.126688 1 .order -0.125983 -0.160570 -0.091397 (g-gl).g = 0.591E+00 g.g = 0.676E+00 gl.gl = 0.573E+00 g(Force) = 0.676E+00 g(Stress)= 0.000E+00 ortho = 0.409E-02 gamma = 1.03225 trial = 0.23615 opt step = 0.51167 (harmonic = 0.54817) maximal distance =0.03760253 next E = -674.182964 (d E = -0.18113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1189593E-01 (-0.2460019E+01) number of electron 560.0000006 magnetization augmentation part 34.6165269 magnetization free energy = -0.664727888837E+03 energy without entropy= -0.664727888837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5794278E-01 (-0.6627094E-01) number of electron 560.0000006 magnetization augmentation part 34.6108196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 0.8958 free energy = -0.664785831618E+03 energy without entropy= -0.664785831618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3774416E-02 (-0.1673072E-02) number of electron 560.0000006 magnetization augmentation part 34.6091792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 1.0944 1.6261 free energy = -0.664782057202E+03 energy without entropy= -0.664782057202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1548840E-02 (-0.9961492E-03) number of electron 560.0000006 magnetization augmentation part 34.6113070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 1.9953 1.0681 0.8145 free energy = -0.664780508362E+03 energy without entropy= -0.664780508362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5928099E-04 (-0.1937856E-03) number of electron 560.0000006 magnetization augmentation part 34.6100400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 2.3103 0.9949 0.9949 0.7905 free energy = -0.664780567643E+03 energy without entropy= -0.664780567643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4163640E-04 (-0.4575894E-04) number of electron 560.0000006 magnetization augmentation part 34.6100400 magnetization free energy = -0.664780609280E+03 energy without entropy= -0.664780609280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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: 1251539 Edisp (eV): -9.40714 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 102965.71730102632.68244************ -478.31845 -231.78721 191.56167 Hartree112127.42141111766.54462************ -281.71591 -92.50760 248.14171 E(xc) -2504.92083 -2505.18450 -2504.66430 -0.36618 -1.94231 0.75590 Local ************************210380.70547 737.04542 231.23981 -462.21198 n-local -669.99927 -672.66210 -681.97275 -2.26609 6.35763 -4.10152 augment 155.03016 154.96774 161.12764 1.72576 5.53089 2.52519 Kinetic 10210.04155 10207.05089 10271.79604 25.76678 86.60886 21.48607 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.62685 -9.54354 -7.92611 -0.28200 0.31101 0.00265 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1877445843 eV energy without entropy= -674.1877445843 energy(sigma->0) = -674.18774458 d Force = 0.5808679E-01[ 0.954E-02, 0.107E+00] d Energy = 0.5921832E-01-0.113E-02 d Force = 0.2411324E+02[ 0.243E+02, 0.239E+02] d Ewald = 0.2411356E+02-0.318E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6970795E-01 (-0.1191570E+01) number of electron 560.0000026 magnetization augmentation part 34.6382800 magnetization free energy = -0.664850275595E+03 energy without entropy= -0.664850275595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2845566E-01 (-0.3428891E-01) number of electron 560.0000026 magnetization augmentation part 34.6275522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.0504 free energy = -0.664878731252E+03 energy without entropy= -0.664878731252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2686620E-02 (-0.1074299E-02) number of electron 560.0000026 magnetization augmentation part 34.6320184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0586 1.8333 free energy = -0.664876044633E+03 energy without entropy= -0.664876044633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4354489E-03 (-0.5277022E-03) number of electron 560.0000026 magnetization augmentation part 34.6364260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.1467 1.0084 1.0084 free energy = -0.664875609184E+03 energy without entropy= -0.664875609184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1371264E-04 (-0.9794830E-04) number of electron 560.0000026 magnetization augmentation part 34.6364260 magnetization free energy = -0.664875595471E+03 energy without entropy= -0.664875595471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7707 2 -39.3079 3 -38.3655 4 -39.1590 5 -38.7707 6 -39.3079 7 -39.1590 8 -38.3655 9 -42.5771 10 -42.7911 11 -44.6722 12 -43.5663 13 -44.0497 14 -44.0497 15 -43.5663 16 -44.6722 17 -97.7658 18 -98.6032 19 -98.3988 20 -98.8611 21 -98.6032 22 -97.7658 23 -98.8611 24 -98.3988 25 -97.8848 26 -97.1974 27 -97.5524 28 -96.9341 29 -97.8848 30 -97.1974 31 -96.9341 32 -97.5524 33 -77.7148 34 -78.7990 35 -77.6508 36 -78.2037 37 -77.1390 38 -78.5001 39 -77.2829 40 -77.8900 41 -78.2809 42 -78.5677 43 -78.3798 44 -78.3103 45 -77.5641 46 -78.4167 47 -77.9044 48 -78.2529 49 -79.7077 50 -77.5942 51 -78.8891 52 -78.9581 53 -79.4803 54 -77.0558 55 -77.2371 56 -80.0314 57 -78.7825 58 -79.2267 59 -77.9785 60 -78.7990 61 -77.7148 62 -78.2037 63 -77.6508 64 -78.5001 65 -77.1390 66 -77.8900 67 -77.2829 68 -78.5677 69 -78.2809 70 -78.3103 71 -78.3798 72 -78.4167 73 -77.5641 74 -78.2529 75 -77.9044 76 -79.7077 77 -77.5942 78 -78.9581 79 -78.8891 80 -77.0558 81 -79.4803 82 -80.0314 83 -77.2371 84 -79.2267 85 -78.7825 86 -77.9785 87 -42.6408 88 -43.6381 89 -41.4977 90 -41.6987 91 -42.3650 92 -42.1351 93 -42.4205 94 -42.3385 95 -43.0902 96 -41.0371 97 -42.8269 98 -41.0158 99 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9.13406 0.38664 -0.124833 0.015116 -0.054060 0.64860 2.36364 0.93296 0.034119 -0.185716 -0.051612 0.62058 13.35221 0.44428 -0.041662 -0.084074 0.102778 2.08848 1.71543 0.61538 -0.017657 0.067901 0.009653 1.93706 14.13697 0.27735 0.125490 -0.093328 0.034290 7.51255 2.03551 3.72008 0.016472 -0.110121 0.038213 7.53324 14.16515 4.27104 0.072377 0.111427 0.079560 7.53598 3.31862 2.85655 -0.040473 0.009638 -0.064228 7.08287 13.15848 3.19437 -0.050548 0.047416 -0.026342 5.79763 -0.00890 5.74051 -0.100748 -0.010169 0.071290 4.72855 0.30371 6.83660 -0.050126 -0.040364 0.029394 ----------------------------------------------------------------------------------- total drift: 0.000068 -0.000071 0.000252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.2774939541 eV energy without entropy= -674.2774939541 energy(sigma->0) = -674.27749395 d Force = 0.8940106E-01[ 0.614E-01, 0.117E+00] d Energy = 0.8974937E-01-0.348E-03 d Force = 0.5349062E+00[ 0.486E+00, 0.584E+00] d Ewald = 0.5349985E+00-0.923E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.089749 1 .order -0.089401 -0.117412 -0.061390 (g-gl).g = 0.337E+00 g.g = 0.386E+00 gl.gl = 0.676E+00 g(Force) = 0.386E+00 g(Stress)= 0.000E+00 ortho = 0.346E-01 gamma = 0.49864 trial = 0.29125 opt step = 0.61042 (harmonic = 0.61042) maximal distance =0.02944841 next E = -674.310783 (d E = -0.12304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6309609E-02 (-0.1430677E+01) number of electron 560.0000043 magnetization augmentation part 34.6649639 magnetization free energy = -0.664881918793E+03 energy without entropy= -0.664881918793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3449305E-01 (-0.4136634E-01) number of electron 560.0000043 magnetization augmentation part 34.6530061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 free energy = -0.664916411839E+03 energy without entropy= -0.664916411839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3400587E-02 (-0.1288643E-02) number of electron 560.0000043 magnetization augmentation part 34.6576831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 1.0534 1.8826 free energy = -0.664913011252E+03 energy without entropy= -0.664913011252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5875308E-03 (-0.6688641E-03) number of electron 560.0000043 magnetization augmentation part 34.6626850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2002 1.0143 1.0143 free energy = -0.664912423722E+03 energy without entropy= -0.664912423722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5229585E-04 (-0.1297907E-03) number of electron 560.0000043 magnetization augmentation part 34.6599451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.5030 1.1209 1.1209 0.7597 free energy = -0.664912371426E+03 energy without entropy= -0.664912371426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2171756E-04 (-0.2594921E-04) number of electron 560.0000043 magnetization augmentation part 34.6599451 magnetization free energy = -0.664912393143E+03 energy without entropy= -0.664912393143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7691 2 -39.2931 3 -38.3322 4 -39.1729 5 -38.7691 6 -39.2931 7 -39.1729 8 -38.3322 9 -42.5502 10 -42.7942 11 -44.6973 12 -43.5490 13 -44.0462 14 -44.0462 15 -43.5490 16 -44.6973 17 -97.7578 18 -98.5948 19 -98.3428 20 -98.8714 21 -98.5948 22 -97.7578 23 -98.8714 24 -98.3428 25 -97.8562 26 -97.1943 27 -97.5520 28 -96.9405 29 -97.8562 30 -97.1943 31 -96.9405 32 -97.5520 33 -77.6579 34 -78.8460 35 -77.6420 36 -78.2169 37 -77.0929 38 -78.5212 39 -77.3437 40 -77.8378 41 -78.2290 42 -78.5439 43 -78.3647 44 -78.2715 45 -77.5361 46 -78.4143 47 -77.8442 48 -78.3154 49 -79.7221 50 -77.6058 51 -78.8816 52 -78.9664 53 -79.4749 54 -77.0756 55 -77.2374 56 -80.0459 57 -78.7655 58 -79.2234 59 -77.9590 60 -78.8460 61 -77.6579 62 -78.2169 63 -77.6420 64 -78.5212 65 -77.0929 66 -77.8378 67 -77.3437 68 -78.5439 69 -78.2290 70 -78.2715 71 -78.3647 72 -78.4143 73 -77.5361 74 -78.3154 75 -77.8442 76 -79.7221 77 -77.6058 78 -78.9665 79 -78.8816 80 -77.0756 81 -79.4749 82 -80.0460 83 -77.2374 84 -79.2234 85 -78.7655 86 -77.9590 87 -42.6668 88 -43.6508 89 -41.4644 90 -41.6754 91 -42.3664 92 -42.1281 93 -42.3982 94 -42.3444 95 -43.0781 96 -41.0846 97 -42.8200 98 -41.0244 99 -41.0142 100 -43.5176 101 -41.4141 102 -43.2657 103 -42.7018 104 -42.7025 105 -41.9452 106 -42.7404 107 -41.9050 108 -41.8958 109 -42.6668 110 -43.6509 111 -41.4644 112 -41.6754 113 -42.1281 114 -42.3665 115 -42.3445 116 -42.3981 117 -41.0846 118 -43.0780 119 -41.0244 120 -42.8200 121 -43.5176 122 -41.0142 123 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4.3385 0.00000 341 4.3713 0.00000 342 4.3791 0.00000 343 4.3968 0.00000 344 4.4398 0.00000 345 4.4527 0.00000 346 4.4702 0.00000 347 4.5097 0.00000 348 4.5562 0.00000 349 4.5664 0.00000 350 4.5847 0.00000 351 4.6174 0.00000 352 4.6643 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0159 2.00000 2 -32.0159 2.00000 3 -31.9224 2.00000 4 -31.8994 2.00000 5 -31.5063 2.00000 6 -31.5063 2.00000 7 -31.0658 2.00000 8 -31.0609 2.00000 9 -27.2598 2.00000 10 -27.2591 2.00000 11 -27.0668 2.00000 12 -27.0635 2.00000 13 -26.8336 2.00000 14 -26.8331 2.00000 15 -26.1785 2.00000 16 -26.1764 2.00000 17 -24.6446 2.00000 18 -24.6445 2.00000 19 -24.3098 2.00000 20 -24.3098 2.00000 21 -24.1247 2.00000 22 -24.1247 2.00000 23 -23.9653 2.00000 24 -23.9173 2.00000 25 -23.6530 2.00000 26 -23.5810 2.00000 27 -23.5670 2.00000 28 -23.5577 2.00000 29 -23.5197 2.00000 30 -23.4512 2.00000 31 -23.3287 2.00000 32 -23.3286 2.00000 33 -23.0964 2.00000 34 -23.0932 2.00000 35 -23.0121 2.00000 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1.30347 0.208570 0.232429 -0.011930 6.00764 2.48171 1.50989 -0.357395 -0.139866 0.061187 6.22571 13.21460 1.82345 0.230885 -0.124284 -0.063779 9.17236 5.49139 3.59755 0.040168 0.047235 0.066934 9.28846 10.65214 3.46136 0.119972 0.084642 -0.066634 4.23594 2.75721 3.22756 -0.095287 0.255945 0.258267 4.32552 13.39388 3.37353 0.013757 0.094727 0.287081 7.59069 -0.10842 0.95122 -0.059334 -0.046891 -0.125657 5.62956 0.51568 9.82062 0.111507 0.114289 -0.049405 1.01448 2.95374 4.16273 0.056807 -0.105059 0.042110 0.87376 13.27207 4.13435 -0.016601 0.029023 -0.052666 5.91524 6.35929 0.20502 0.086720 0.145107 -0.051763 6.23850 9.73319 0.37437 0.018191 -0.060493 -0.059279 1.46472 2.44772 0.38946 0.053661 0.067440 0.057373 0.97539 14.24908 0.27859 -0.536135 -0.197787 0.048534 7.64234 3.00835 3.77815 0.053801 -0.147952 0.207196 7.51932 13.20845 4.09042 0.148505 -0.176999 0.130460 5.49883 -0.26524 6.64449 0.002625 -0.004670 0.100025 0.16374 8.32980 8.27171 0.007129 -0.148091 0.195115 0.35919 7.50222 9.58894 -0.117721 0.061284 0.060658 1.98800 7.59502 0.71396 0.043485 0.089683 0.113370 2.96748 8.42798 -0.12775 -0.027619 -0.125681 -0.047350 6.96399 10.49770 5.07077 0.009441 0.001627 -0.017219 6.81807 5.47684 5.07135 0.031805 -0.036813 0.052156 7.80591 10.01643 6.34271 -0.034900 0.078744 -0.023923 7.71086 5.86227 6.31206 -0.000798 -0.009337 -0.055899 2.82786 14.78066 9.00597 -0.046502 0.191375 0.335059 2.82641 1.98578 8.89887 0.006925 -0.011883 -0.006413 1.38252 14.95405 9.58208 0.161620 -0.046070 0.065078 1.52946 1.85188 9.69767 -0.026527 0.006584 -0.110033 7.78416 10.73481 9.51637 -0.098556 -0.278662 -0.037011 7.75004 5.66633 9.02852 0.011797 0.191592 0.028934 6.46828 9.94941 9.68632 -0.450045 0.126694 -0.033105 6.31086 6.31036 9.34636 -0.023717 -0.013358 -0.020270 0.86281 9.91966 5.68454 -0.065768 -0.175043 -0.090268 0.88761 5.99613 6.24095 -0.028566 -0.026681 -0.040515 1.32192 10.91878 6.76490 0.049059 -0.044467 0.022213 0.86548 4.70900 7.10172 0.061724 -0.035125 0.182553 2.60703 8.03619 4.21836 0.103150 0.027812 -0.094127 3.67379 7.72451 3.12152 0.073316 0.030844 -0.042337 8.23786 -0.30200 1.68902 -0.007129 0.148091 -0.195115 8.04241 0.52558 0.37179 0.117721 -0.061284 -0.060658 6.41360 0.43278 9.24677 -0.043485 -0.089683 -0.113370 5.43412 -0.40018 10.08847 0.027619 0.125681 0.047350 1.58353 2.55096 4.88937 -0.031805 0.036813 -0.052156 1.43761 13.58570 4.88996 -0.009441 -0.001627 0.017219 0.69074 2.16553 3.64867 0.000798 0.009337 0.055899 0.59570 14.06697 3.61801 0.034900 -0.078744 0.023923 5.57519 6.04202 1.06185 -0.006925 0.011883 0.006413 5.57375 9.30274 0.95476 0.046502 -0.191375 -0.335059 6.87214 6.17592 0.26306 0.026527 -0.006584 0.110033 7.01908 9.12935 0.37864 -0.161620 0.046070 -0.065078 0.65156 2.36147 0.93220 -0.011797 -0.191592 -0.028934 0.61744 13.34859 0.44435 0.098556 0.278662 0.037011 2.09074 1.71744 0.61437 0.023717 0.013358 0.020270 1.93333 14.13399 0.27440 0.450045 -0.126694 0.033105 7.51399 2.03167 3.71978 0.028566 0.026681 0.040515 7.53879 14.16374 4.27619 0.065768 0.175043 0.090268 7.53612 3.31880 2.85900 -0.061724 0.035125 -0.182553 7.07968 13.16462 3.19582 -0.049059 0.044467 -0.022213 5.79457 -0.00839 5.74237 -0.103150 -0.027812 0.094127 4.72781 0.30329 6.83921 -0.073316 -0.030844 0.042337 ----------------------------------------------------------------------------------- total drift: 0.000065 -0.000079 0.000290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3083568350 eV energy without entropy= -674.3083568350 energy(sigma->0) = -674.30835684 d Force = 0.3090172E-01[-0.547E-02, 0.673E-01] d Energy = 0.3086288E-01 0.388E-04 d Force = 0.4727275E+00[ 0.413E+00, 0.532E+00] d Ewald = 0.4728696E+00-0.142E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4693539E-01 (-0.1099773E+01) number of electron 560.0000050 magnetization augmentation part 34.6699284 magnetization free energy = -0.664959306817E+03 energy without entropy= -0.664959306817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2463994E-01 (-0.2793271E-01) number of electron 560.0000050 magnetization augmentation part 34.6666217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 1.0167 free energy = -0.664983946757E+03 energy without entropy= -0.664983946757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1622161E-02 (-0.8022601E-03) number of electron 560.0000050 magnetization augmentation part 34.6669970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 1.0460 1.8453 free energy = -0.664982324596E+03 energy without entropy= -0.664982324596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5067990E-03 (-0.4511477E-03) number of electron 560.0000050 magnetization augmentation part 34.6686905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 2.1227 0.9081 0.9081 free energy = -0.664981817797E+03 energy without entropy= -0.664981817797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1151001E-04 (-0.8079740E-04) number of electron 560.0000050 magnetization augmentation part 34.6686905 magnetization free energy = -0.664981806287E+03 energy without entropy= -0.664981806287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7617 2 -39.2819 3 -38.3220 4 -39.1628 5 -38.7617 6 -39.2819 7 -39.1628 8 -38.3220 9 -42.5390 10 -42.7847 11 -44.6858 12 -43.5185 13 -44.0571 14 -44.0571 15 -43.5185 16 -44.6858 17 -97.7550 18 -98.5854 19 -98.3224 20 -98.8810 21 -98.5855 22 -97.7550 23 -98.8810 24 -98.3224 25 -97.8417 26 -97.1866 27 -97.5467 28 -96.9338 29 -97.8417 30 -97.1866 31 -96.9338 32 -97.5467 33 -77.6370 34 -78.8460 35 -77.6201 36 -78.1781 37 -77.1376 38 -78.5219 39 -77.3059 40 -77.8583 41 -78.2351 42 -78.5405 43 -78.3558 44 -78.3255 45 -77.5430 46 -78.3987 47 -77.8136 48 -78.3066 49 -79.7377 50 -77.6133 51 -78.8801 52 -78.9587 53 -79.4532 54 -77.0942 55 -77.2457 56 -80.0406 57 -78.7504 58 -79.2173 59 -77.9473 60 -78.8460 61 -77.6370 62 -78.1781 63 -77.6201 64 -78.5219 65 -77.1376 66 -77.8583 67 -77.3059 68 -78.5405 69 -78.2351 70 -78.3255 71 -78.3558 72 -78.3987 73 -77.5430 74 -78.3066 75 -77.8135 76 -79.7377 77 -77.6132 78 -78.9587 79 -78.8801 80 -77.0942 81 -79.4532 82 -80.0406 83 -77.2457 84 -79.2173 85 -78.7504 86 -77.9473 87 -42.6915 88 -43.6561 89 -41.4453 90 -41.6542 91 -42.3642 92 -42.1284 93 -42.4004 94 -42.3456 95 -43.0690 96 -41.1056 97 -42.8161 98 -41.0395 99 -41.0207 100 -43.5182 101 -41.3578 102 -43.2693 103 -42.6628 104 -42.6813 105 -41.9071 106 -42.7123 107 -41.8880 108 -41.8883 109 -42.6916 110 -43.6561 111 -41.4454 112 -41.6542 113 -42.1285 114 -42.3642 115 -42.3456 116 -42.4003 117 -41.1057 118 -43.0689 119 -41.0395 120 -42.8161 121 -43.5182 122 -41.0208 123 -43.2692 124 -41.3578 125 -42.6813 126 -42.6628 127 -42.7122 128 -41.9072 129 -41.8880 130 -41.8882 E-fermi : -3.4246 XC(G=0): -4.2071 alpha+bet : -3.3226 Fermi energy: -3.4245743634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0049 2.00000 2 -32.0049 2.00000 3 -31.9124 2.00000 4 -31.8897 2.00000 5 -31.4991 2.00000 6 -31.4991 2.00000 7 -31.0556 2.00000 8 -31.0508 2.00000 9 -27.2786 2.00000 10 -27.2778 2.00000 11 -27.0674 2.00000 12 -27.0642 2.00000 13 -26.8593 2.00000 14 -26.8588 2.00000 15 -26.1850 2.00000 16 -26.1829 2.00000 17 -24.6477 2.00000 18 -24.6476 2.00000 19 -24.3289 2.00000 20 -24.3289 2.00000 21 -24.1108 2.00000 22 -24.1108 2.00000 23 -23.9467 2.00000 24 -23.8962 2.00000 25 -23.6375 2.00000 26 -23.5797 2.00000 27 -23.5638 2.00000 28 -23.5371 2.00000 29 -23.5095 2.00000 30 -23.4385 2.00000 31 -23.3430 2.00000 32 -23.3425 2.00000 33 -23.1001 2.00000 34 -23.0973 2.00000 35 -22.9937 2.00000 36 -22.9868 2.00000 37 -22.8349 2.00000 38 -22.8311 2.00000 39 -22.7906 2.00000 40 -22.7905 2.00000 41 -22.7360 2.00000 42 -22.7353 2.00000 43 -22.7154 2.00000 44 -22.7147 2.00000 45 -22.6865 2.00000 46 -22.6856 2.00000 47 -22.6431 2.00000 48 -22.6417 2.00000 49 -22.4868 2.00000 50 -22.4849 2.00000 51 -22.2614 2.00000 52 -22.2614 2.00000 53 -22.1129 2.00000 54 -22.1129 2.00000 55 -21.9751 2.00000 56 -21.9730 2.00000 57 -21.8889 2.00000 58 -21.8888 2.00000 59 -21.8752 2.00000 60 -21.8746 2.00000 61 -21.8063 2.00000 62 -21.8063 2.00000 63 -17.5502 2.00000 64 -17.5494 2.00000 65 -17.2556 2.00000 66 -17.2546 2.00000 67 -16.7803 2.00000 68 -16.7800 2.00000 69 -16.6006 2.00000 70 -16.5857 2.00000 71 -15.5836 2.00000 72 -15.5535 2.00000 73 -15.5488 2.00000 74 -15.4724 2.00000 75 -15.4642 2.00000 76 -15.4637 2.00000 77 -15.4563 2.00000 78 -15.4527 2.00000 79 -15.4156 2.00000 80 -15.3727 2.00000 81 -15.3662 2.00000 82 -15.3238 2.00000 83 -15.0501 2.00000 84 -15.0501 2.00000 85 -15.0120 2.00000 86 -15.0111 2.00000 87 -14.9727 2.00000 88 -14.9709 2.00000 89 -14.6260 2.00000 90 -14.5982 2.00000 91 -14.5819 2.00000 92 -14.5786 2.00000 93 -14.5705 2.00000 94 -14.5268 2.00000 95 -13.0044 2.00000 96 -12.9983 2.00000 97 -12.8815 2.00000 98 -12.8805 2.00000 99 -12.5911 2.00000 100 -12.5599 2.00000 101 -12.3965 2.00000 102 -12.3942 2.00000 103 -12.0577 2.00000 104 -12.0572 2.00000 105 -11.9786 2.00000 106 -11.9632 2.00000 107 -11.6775 2.00000 108 -11.6648 2.00000 109 -11.6416 2.00000 110 -11.5737 2.00000 111 -11.4996 2.00000 112 -11.4793 2.00000 113 -11.3066 2.00000 114 -11.3048 2.00000 115 -11.2580 2.00000 116 -11.1619 2.00000 117 -10.7589 2.00000 118 -10.7573 2.00000 119 -10.6461 2.00000 120 -10.6450 2.00000 121 -10.5008 2.00000 122 -10.4395 2.00000 123 -10.3786 2.00000 124 -10.3676 2.00000 125 -10.2183 2.00000 126 -10.1801 2.00000 127 -10.1234 2.00000 128 -10.1184 2.00000 129 -10.0373 2.00000 130 -10.0316 2.00000 131 -10.0035 2.00000 132 -9.9899 2.00000 133 -9.7911 2.00000 134 -9.7671 2.00000 135 -9.7630 2.00000 136 -9.7427 2.00000 137 -9.7390 2.00000 138 -9.7339 2.00000 139 -9.6475 2.00000 140 -9.5614 2.00000 141 -9.5563 2.00000 142 -9.5479 2.00000 143 -9.4298 2.00000 144 -9.4014 2.00000 145 -9.3858 2.00000 146 -9.3550 2.00000 147 -9.3078 2.00000 148 -9.2957 2.00000 149 -9.1894 2.00000 150 -9.1868 2.00000 151 -9.1025 2.00000 152 -8.9763 2.00000 153 -8.9192 2.00000 154 -8.9002 2.00000 155 -8.8365 2.00000 156 -8.6845 2.00000 157 -8.6447 2.00000 158 -8.5431 2.00000 159 -8.5068 2.00000 160 -8.3935 2.00000 161 -8.3011 2.00000 162 -8.1207 2.00000 163 -8.0098 2.00000 164 -7.9847 2.00000 165 -7.7012 2.00000 166 -7.6694 2.00000 167 -7.3974 2.00000 168 -7.3970 2.00000 169 -7.3856 2.00000 170 -7.3805 2.00000 171 -7.2831 2.00000 172 -7.2418 2.00000 173 -7.1248 2.00000 174 -7.1237 2.00000 175 -7.1057 2.00000 176 -7.1001 2.00000 177 -7.0692 2.00000 178 -7.0512 2.00000 179 -7.0330 2.00000 180 -7.0288 2.00000 181 -6.8712 2.00000 182 -6.8335 2.00000 183 -6.8135 2.00000 184 -6.8010 2.00000 185 -6.7633 2.00000 186 -6.7442 2.00000 187 -6.7255 2.00000 188 -6.7105 2.00000 189 -6.7088 2.00000 190 -6.6776 2.00000 191 -6.6636 2.00000 192 -6.6247 2.00000 193 -6.6170 2.00000 194 -6.5524 2.00000 195 -6.5312 2.00000 196 -6.4926 2.00000 197 -6.4665 2.00000 198 -6.4631 2.00000 199 -6.4408 2.00000 200 -6.4296 2.00000 201 -6.4257 2.00000 202 -6.3636 2.00000 203 -6.3291 2.00000 204 -6.3132 2.00000 205 -6.3027 2.00000 206 -6.2452 2.00000 207 -6.2308 2.00000 208 -6.1839 2.00000 209 -6.1699 2.00000 210 -6.0559 2.00000 211 -6.0401 2.00000 212 -6.0028 2.00000 213 -5.9550 2.00000 214 -5.9297 2.00000 215 -5.8761 2.00000 216 -5.8470 2.00000 217 -5.8328 2.00000 218 -5.8249 2.00000 219 -5.8011 2.00000 220 -5.7797 2.00000 221 -5.6713 2.00000 222 -5.6594 2.00000 223 -5.6400 2.00000 224 -5.6201 2.00000 225 -5.5993 2.00000 226 -5.5662 2.00000 227 -5.5339 2.00000 228 -5.5120 2.00000 229 -5.4798 2.00000 230 -5.4361 2.00000 231 -5.4101 2.00000 232 -5.3722 2.00000 233 -5.2506 2.00000 234 -5.2311 2.00000 235 -5.2073 2.00000 236 -5.2055 2.00000 237 -5.1280 2.00000 238 -5.1168 2.00000 239 -5.0510 2.00000 240 -5.0298 2.00000 241 -5.0165 2.00000 242 -5.0055 2.00000 243 -4.9997 2.00000 244 -4.9801 2.00000 245 -4.9327 2.00000 246 -4.9250 2.00000 247 -4.8446 2.00000 248 -4.8262 2.00000 249 -4.8003 2.00000 250 -4.7862 2.00000 251 -4.7531 2.00000 252 -4.7302 2.00000 253 -4.6847 2.00000 254 -4.6758 2.00000 255 -4.6708 2.00000 256 -4.6419 2.00000 257 -4.6287 2.00000 258 -4.6134 2.00000 259 -4.6078 2.00000 260 -4.5873 2.00000 261 -4.5632 2.00000 262 -4.5517 2.00000 263 -4.4866 2.00000 264 -4.4830 2.00000 265 -4.4510 2.00000 266 -4.4454 2.00000 267 -4.2646 2.00000 268 -4.2633 2.00000 269 -4.2424 2.00000 270 -4.2334 2.00000 271 -4.0143 2.00000 272 -4.0030 2.00000 273 -3.9300 2.00000 274 -3.9231 2.00000 275 -3.8875 2.00000 276 -3.8806 2.00000 277 -3.8334 2.00000 278 -3.8332 2.00000 279 -3.7273 2.00000 280 -3.7132 2.00000 281 0.2654 0.00000 282 0.4517 0.00000 283 1.0909 0.00000 284 1.0951 0.00000 285 1.4079 0.00000 286 1.5124 0.00000 287 1.8575 0.00000 288 2.2033 0.00000 289 2.2304 0.00000 290 2.2394 0.00000 291 2.3342 0.00000 292 2.4505 0.00000 293 2.5758 0.00000 294 2.5956 0.00000 295 2.7532 0.00000 296 2.7827 0.00000 297 2.8569 0.00000 298 2.8647 0.00000 299 2.9250 0.00000 300 2.9441 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.18198 8.07132 3.51761 0.038852 -0.050060 0.051615 5.18832 8.17103 6.10412 0.002696 0.040165 0.082442 5.55402 13.01597 6.17280 0.036452 -0.019650 0.096317 5.53998 3.01887 5.58291 0.061952 -0.085154 0.054274 0.21962 -0.04352 6.44312 -0.038852 0.050060 -0.051615 3.21328 -0.14323 3.85660 -0.002696 -0.040165 -0.082442 2.86162 5.00893 4.37782 -0.061952 0.085154 -0.054274 2.84758 11.06743 3.78793 -0.036452 0.019650 -0.096317 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.11943 4.27289 0.89859 0.110735 -0.050247 -0.129687 1.59136 12.74005 8.52195 0.026173 -0.146907 0.011255 5.66921 0.14291 1.43541 -0.171098 0.056629 0.222499 2.73239 7.88489 8.52532 0.171098 -0.056629 -0.222499 6.81024 11.34335 1.43878 -0.026173 0.146907 -0.011255 6.28217 3.75491 9.06213 -0.110735 0.050247 0.129687 8.50445 13.35824 8.00831 -0.140204 -0.183747 -0.205288 8.53162 2.65415 7.82777 0.058196 -0.110324 0.138752 3.69992 10.74775 8.00874 0.195660 0.018892 -0.060586 3.84638 5.41032 8.15642 -0.212866 0.198069 0.118685 9.47181 5.37365 2.13296 -0.058196 0.110324 -0.138752 -0.10285 10.72516 1.95241 0.140204 0.183747 0.205288 4.55522 2.61748 1.80430 0.212866 -0.198069 -0.118685 4.70168 13.33565 1.95199 -0.195660 -0.018892 0.060586 2.06394 7.89139 6.15774 -0.064761 -0.052737 0.187815 8.19208 7.83433 6.86222 -0.033059 0.017018 -0.033735 2.50829 13.86070 6.58909 0.097774 0.116552 -0.250970 2.83918 1.82295 6.30406 -0.043056 -0.048016 -0.013064 6.33766 0.13641 3.80298 0.064761 0.052737 -0.187815 0.20952 0.19347 3.09851 0.033059 -0.017018 0.033735 5.56242 6.20485 3.65666 0.043056 0.048016 0.013064 5.89331 10.22270 3.37164 -0.097774 -0.116552 0.250970 4.28888 11.87185 8.71537 0.131129 0.229084 0.189515 4.42641 4.26241 8.92930 0.129156 -0.107210 -0.014869 9.30845 12.15636 8.49217 0.149255 0.007647 0.073080 8.70997 4.05265 8.29118 -0.046531 0.170258 0.189238 7.10166 13.20127 8.34732 0.038210 -0.015721 0.012211 7.03078 2.35780 7.97674 -0.270283 0.067528 0.105245 9.13870 14.56384 8.58469 0.180536 0.283462 0.154624 9.30144 1.69301 8.59663 0.027261 -0.095668 -0.093691 4.02193 9.42643 8.65266 -0.109949 -0.441985 0.130049 4.45965 6.72476 8.64472 0.046527 -0.104925 0.061238 2.17985 10.87119 8.13359 -0.422997 0.164048 0.055530 2.39813 5.55130 8.45078 0.163344 0.126039 -0.052318 8.71302 13.42822 6.49861 -0.129266 -0.043929 0.045290 8.82573 2.53579 6.36470 -0.040909 -0.008544 -0.016480 4.07677 10.68644 6.58638 0.007244 -0.059758 -0.309465 4.16813 5.26487 6.73119 0.046153 -0.225790 -0.139696 0.80977 8.13275 9.01193 0.045542 0.011861 0.181342 2.77203 7.50593 0.14160 -0.157482 0.016360 0.068460 7.52694 10.81348 5.82688 0.018455 -0.027752 0.060612 7.38608 5.07339 5.79585 -0.042872 0.065425 -0.026479 2.16406 14.35290 9.59137 -0.002802 -0.002337 0.045361 2.48483 1.66156 9.75688 -0.099557 -0.148029 0.051273 7.42916 9.83417 9.68325 0.273740 0.224874 -0.049926 6.93616 5.58084 9.57287 -0.055646 -0.063517 -0.038110 0.88049 10.87582 5.86901 -0.105764 0.051419 -0.079794 0.75730 5.02127 6.18107 -0.030894 0.141314 -0.086359 2.90448 8.29407 3.31328 -0.013522 0.001564 -0.096140 3.97519 3.76539 1.03143 -0.129156 0.107210 0.014869 4.11272 12.21155 1.24536 -0.131129 -0.229084 -0.189515 9.29347 3.97515 1.66955 0.046531 -0.170258 -0.189238 8.69498 11.92704 1.46855 -0.149255 -0.007647 -0.073080 1.37082 5.67000 1.98398 0.270283 -0.067528 -0.105245 1.29994 10.88213 1.61341 -0.038210 0.015721 -0.012211 8.70199 6.33479 1.36410 -0.027261 0.095668 0.093691 8.86473 9.51956 1.37603 -0.180536 -0.283462 -0.154624 3.94195 1.30304 1.31600 -0.046527 0.104925 -0.061238 4.37967 14.65697 1.30807 0.109949 0.441985 -0.130049 6.00347 2.47650 1.50995 -0.163344 -0.126039 0.052318 6.22175 13.21221 1.82714 0.422997 -0.164048 -0.055530 9.17770 5.49201 3.59602 0.040909 0.008544 0.016480 9.29041 10.65518 3.46211 0.129266 0.043929 -0.045290 4.23347 2.76293 3.22954 -0.046153 0.225790 0.139696 4.32483 13.39696 3.37435 -0.007244 0.059758 0.309465 7.59183 -0.10495 0.94879 -0.045542 -0.011861 -0.181342 5.62958 0.52187 9.81912 0.157482 -0.016360 -0.068460 1.01552 2.95441 4.16487 0.042872 -0.065425 0.026479 0.87466 13.26992 4.13384 -0.018455 0.027752 -0.060612 5.91677 6.36624 0.20384 0.099557 0.148029 -0.051273 6.23754 9.73050 0.36935 0.002802 0.002337 -0.045361 1.46544 2.44696 0.38786 0.055646 0.063517 0.038110 0.97244 14.24923 0.27748 -0.273740 -0.224874 0.049926 7.64430 3.00653 3.77966 0.030894 -0.141314 0.086359 7.52111 13.20758 4.09172 0.105764 -0.051419 0.079794 5.49712 -0.26627 6.64744 0.013522 -0.001564 0.096140 0.15511 8.33093 8.28431 -0.004012 -0.122519 0.118006 0.35605 7.50354 9.59591 -0.087451 0.074023 0.060768 1.98703 7.59616 0.71643 0.113985 0.064451 0.064382 2.96703 8.42277 -0.13216 -0.038773 -0.234709 -0.024288 6.96496 10.49813 5.07066 0.003540 0.001477 -0.017829 6.81634 5.47648 5.07111 0.017530 -0.021515 0.031349 7.80735 10.01999 6.34380 -0.037366 0.072999 -0.025095 7.71054 5.85960 6.31132 0.002523 0.008692 -0.049466 2.83080 14.79221 9.02137 -0.022040 0.178237 0.314675 2.82841 1.98299 8.90350 0.029058 -0.008804 -0.026714 1.38577 14.95726 9.58898 0.100378 -0.025877 0.070919 1.52952 1.85265 9.69593 -0.028087 -0.003755 -0.096081 7.78560 10.73480 9.51593 -0.079477 -0.265729 -0.036874 7.74785 5.66997 9.02941 0.036011 0.177135 0.017341 6.46662 9.95302 9.68828 -0.200732 0.086746 -0.032356 6.30886 6.30865 9.34694 -0.053795 0.016374 -0.022902 0.85782 9.91898 5.67961 -0.060519 -0.068989 -0.071145 0.88619 5.99884 6.24077 -0.034979 -0.064861 -0.045598 1.32490 10.91353 6.76399 0.015946 -0.034289 -0.038604 0.86600 4.70850 7.10166 0.038835 0.003567 0.076504 2.61046 8.03608 4.21595 0.097644 0.038346 -0.099343 3.67512 7.72514 3.11906 0.083746 0.030143 -0.052404 8.24649 -0.30313 1.67641 0.004012 0.122519 -0.118006 8.04555 0.52426 0.36482 0.087451 -0.074023 -0.060768 6.41457 0.43164 9.24430 -0.113985 -0.064451 -0.064382 5.43457 -0.39497 10.09288 0.038773 0.234709 0.024288 1.58526 2.55132 4.88962 -0.017530 0.021515 -0.031349 1.43664 13.58527 4.89007 -0.003540 -0.001477 0.017829 0.69106 2.16820 3.64940 -0.002523 -0.008692 0.049466 0.59425 14.06341 3.61693 0.037366 -0.072999 0.025095 5.57319 6.04481 1.05722 -0.029058 0.008804 0.026714 5.57080 9.29119 0.93935 0.022040 -0.178237 -0.314675 6.87209 6.17515 0.26480 0.028087 0.003755 0.096081 7.01583 9.12614 0.37175 -0.100378 0.025877 -0.070919 0.65375 2.35783 0.93132 -0.036011 -0.177135 -0.017341 0.61600 13.34860 0.44479 0.079477 0.265729 0.036874 2.09275 1.71915 0.61379 0.053795 -0.016374 0.022902 1.93498 14.13038 0.27244 0.200732 -0.086746 0.032356 7.51541 2.02896 3.71996 0.034979 0.064861 0.045598 7.54379 14.16442 4.28112 0.060519 0.068989 0.071145 7.53560 3.31930 2.85907 -0.038835 -0.003567 -0.076504 7.07670 13.16987 3.19673 -0.015946 0.034289 0.038604 5.79114 -0.00828 5.74478 -0.097644 -0.038346 0.099343 4.72648 0.30266 6.84167 -0.083746 -0.030143 0.052404 ----------------------------------------------------------------------------------- total drift: 0.000057 -0.000081 0.000306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3741485364 eV energy without entropy= -674.3741485364 energy(sigma->0) = -674.37414854 d Force = 0.6578584E-01[ 0.499E-01, 0.817E-01] d Energy = 0.6579170E-01-0.586E-05 d Force = 0.2029997E+02[ 0.204E+02, 0.202E+02] d Ewald = 0.2029980E+02 0.168E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.065792 1 .order -0.065786 -0.081717 -0.049855 (g-gl).g = 0.456E+00 g.g = 0.409E+00 gl.gl = 0.386E+00 g(Force) = 0.409E+00 g(Stress)= 0.000E+00 ortho =-0.171E-01 gamma = 1.18297 trial = 0.21037 opt step = 0.53955 (harmonic = 0.53955) maximal distance =0.03951349 next E = -674.413148 (d E = -0.10479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1115248E-01 (-0.2692605E+01) number of electron 560.0000037 magnetization augmentation part 34.6839929 magnetization free energy = -0.664970665319E+03 energy without entropy= -0.664970665319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6047217E-01 (-0.6872735E-01) number of electron 560.0000037 magnetization augmentation part 34.6799080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 1.0236 free energy = -0.665031137491E+03 energy without entropy= -0.665031137491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4092976E-02 (-0.1953694E-02) number of electron 560.0000037 magnetization augmentation part 34.6789856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 1.0390 1.8790 free energy = -0.665027044515E+03 energy without entropy= -0.665027044515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1225318E-02 (-0.1156368E-02) number of electron 560.0000037 magnetization augmentation part 34.6811288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.1207 0.9127 0.9127 free energy = -0.665025819197E+03 energy without entropy= -0.665025819197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5690102E-04 (-0.2041316E-03) number of electron 560.0000037 magnetization augmentation part 34.6805966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 2.3453 0.8706 0.9866 0.9866 free energy = -0.665025762296E+03 energy without entropy= -0.665025762296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9691794E-05 (-0.7638773E-04) number of electron 560.0000037 magnetization augmentation part 34.6805966 magnetization free energy = -0.665025771988E+03 energy without entropy= -0.665025771988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7476 2 -39.2646 3 -38.3125 4 -39.1414 5 -38.7476 6 -39.2646 7 -39.1414 8 -38.3125 9 -42.5238 10 -42.7660 11 -44.6616 12 -43.4688 13 -44.0783 14 -44.0783 15 -43.4688 16 -44.6616 17 -97.7533 18 -98.5672 19 -98.2966 20 -98.8965 21 -98.5672 22 -97.7533 23 -98.8965 24 -98.2966 25 -97.8199 26 -97.1740 27 -97.5399 28 -96.9206 29 -97.8200 30 -97.1740 31 -96.9206 32 -97.5399 33 -77.6072 34 -78.8426 35 -77.5765 36 -78.1202 37 -77.1993 38 -78.5262 39 -77.2572 40 -77.8838 41 -78.2284 42 -78.5302 43 -78.3378 44 -78.4007 45 -77.5621 46 -78.3585 47 -77.7811 48 -78.3027 49 -79.7606 50 -77.6284 51 -78.8830 52 -78.9436 53 -79.4179 54 -77.1236 55 -77.2637 56 -80.0298 57 -78.7320 58 -79.2044 59 -77.9335 60 -78.8426 61 -77.6072 62 -78.1202 63 -77.5765 64 -78.5262 65 -77.1993 66 -77.8838 67 -77.2572 68 -78.5302 69 -78.2284 70 -78.4007 71 -78.3378 72 -78.3585 73 -77.5621 74 -78.3027 75 -77.7811 76 -79.7606 77 -77.6284 78 -78.9436 79 -78.8830 80 -77.1236 81 -79.4179 82 -80.0298 83 -77.2637 84 -79.2044 85 -78.7320 86 -77.9335 87 -42.7291 88 -43.6653 89 -41.4166 90 -41.6228 91 -42.3635 92 -42.1243 93 -42.4069 94 -42.3435 95 -43.0446 96 -41.1381 97 -42.8053 98 -41.0625 99 -41.0376 100 -43.5139 101 -41.2793 102 -43.2696 103 -42.6046 104 -42.6475 105 -41.8501 106 -42.6665 107 -41.8635 108 -41.8774 109 -42.7292 110 -43.6653 111 -41.4166 112 -41.6228 113 -42.1243 114 -42.3636 115 -42.3435 116 -42.4068 117 -41.1382 118 -43.0446 119 -41.0626 120 -42.8053 121 -43.5139 122 -41.0377 123 -43.2696 124 -41.2794 125 -42.6475 126 -42.6046 127 -42.6665 128 -41.8502 129 -41.8635 130 -41.8773 E-fermi : -3.4083 XC(G=0): -4.2058 alpha+bet : -3.3226 Fermi energy: -3.4083033550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9877 2.00000 2 -31.9877 2.00000 3 -31.8909 2.00000 4 -31.8687 2.00000 5 -31.4853 2.00000 6 -31.4853 2.00000 7 -31.0461 2.00000 8 -31.0415 2.00000 9 -27.3090 2.00000 10 -27.3083 2.00000 11 -27.0674 2.00000 12 -27.0644 2.00000 13 -26.9039 2.00000 14 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.4119940223 eV energy without entropy= -674.4119940223 energy(sigma->0) = -674.41199402 d Force = 0.3774179E-01[-0.253E-02, 0.780E-01] d Energy = 0.3784549E-01-0.104E-03 d Force = 0.3197489E+02[ 0.321E+02, 0.318E+02] d Ewald = 0.3197429E+02 0.599E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5879224E-01 (-0.1767604E+01) number of electron 560.0000038 magnetization augmentation part 34.6666660 magnetization free energy = -0.665084554532E+03 energy without entropy= -0.665084554532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3717604E-01 (-0.4317749E-01) number of electron 560.0000038 magnetization augmentation part 34.6816073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.665121730570E+03 energy without entropy= -0.665121730570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2721790E-02 (-0.1212073E-02) number of electron 560.0000038 magnetization augmentation part 34.6722317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 1.0403 2.0046 free energy = -0.665119008781E+03 energy without entropy= -0.665119008781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6744928E-03 (-0.8269251E-03) number of electron 560.0000038 magnetization augmentation part 34.6657285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.3203 0.9812 0.9812 free energy = -0.665118334288E+03 energy without entropy= -0.665118334288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1066877E-04 (-0.1674327E-03) number of electron 560.0000038 magnetization augmentation part 34.6682050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.5910 1.0686 1.0686 0.8231 free energy = -0.665118323619E+03 energy without entropy= -0.665118323619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5772862E-04 (-0.4780548E-04) number of electron 560.0000038 magnetization augmentation part 34.6682050 magnetization free energy = -0.665118381348E+03 energy without entropy= -0.665118381348E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7387 2 -39.2628 3 -38.3091 4 -39.1274 5 -38.7387 6 -39.2628 7 -39.1274 8 -38.3091 9 -42.5316 10 -42.7751 11 -44.6249 12 -43.4349 13 -44.0659 14 -44.0659 15 -43.4349 16 -44.6249 17 -97.7554 18 -98.5648 19 -98.3298 20 -98.9096 21 -98.5648 22 -97.7554 23 -98.9096 24 -98.3298 25 -97.8045 26 -97.1726 27 -97.5418 28 -96.9130 29 -97.8046 30 -97.1726 31 -96.9130 32 -97.5418 33 -77.6566 34 -78.8272 35 -77.5857 36 -78.1369 37 -77.1569 38 -78.5029 39 -77.2409 40 -77.8562 41 -78.2243 42 -78.5626 43 -78.3133 44 -78.4228 45 -77.6044 46 -78.3644 47 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----------------------------------------------------------------------------------------------- -.793E-05 -.827E-04 0.121E-03 0.128E-12 0.142E-12 -.938E-12 -.711E-14 -.533E-14 -.386E-13 0.139E-05 0.224E-06 0.375E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19143 8.07265 3.51565 0.011198 -0.063021 0.063066 5.19327 8.17538 6.11499 0.003938 0.024834 0.062228 5.56379 13.01192 6.19254 0.014495 -0.006421 0.054025 5.54271 3.01134 5.58983 0.068590 -0.096713 0.049869 0.21017 -0.04485 6.44508 -0.011198 0.063021 -0.063066 3.20833 -0.14758 3.84574 -0.003938 -0.024834 -0.062228 2.85889 5.01646 4.37089 -0.068590 0.096713 -0.049869 2.83781 11.07148 3.76818 -0.014495 0.006421 -0.054025 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.12665 4.26654 0.89040 0.018155 -0.012507 -0.146805 1.59649 12.74709 8.49525 0.092888 0.021070 0.187946 5.67218 0.15770 1.43193 -0.099167 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-0.084141 0.038478 7.53419 3.31980 2.86037 -0.002081 -0.088940 0.109142 7.06917 13.18419 3.20096 0.043769 0.004424 0.125962 5.78072 -0.00872 5.75271 -0.069966 -0.057259 0.081918 4.72159 0.30055 6.84921 -0.072209 -0.056603 0.070612 ----------------------------------------------------------------------------------- total drift: -0.000007 -0.000082 0.000159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5032631868 eV energy without entropy= -674.5032631868 energy(sigma->0) = -674.50326319 d Force = 0.9117379E-01[ 0.677E-01, 0.115E+00] d Energy = 0.9126916E-01-0.954E-04 d Force = 0.6400162E+02[ 0.641E+02, 0.639E+02] d Ewald = 0.6400188E+02-0.262E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.091269 1 .order -0.091174 -0.114692 -0.067656 (g-gl).g = 0.350E+00 g.g = 0.422E+00 gl.gl = 0.409E+00 g(Force) = 0.422E+00 g(Stress)= 0.000E+00 ortho =-0.768E-02 gamma = 0.85725 trial = 0.27621 opt step = 0.67350 (harmonic = 0.67350) maximal distance =0.05176388 next E = -674.551825 (d E = -0.13983) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1917254E-01 (-0.3656224E+01) number of electron 560.0000057 magnetization augmentation part 34.6495555 magnetization free energy = -0.665099151076E+03 energy without entropy= -0.665099151076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7761429E-01 (-0.9025115E-01) number of electron 560.0000057 magnetization augmentation part 34.6725590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 0.9519 free energy = -0.665176765368E+03 energy without entropy= -0.665176765368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5836351E-02 (-0.2446746E-02) number of electron 560.0000057 magnetization augmentation part 34.6575368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0417 1.9829 free energy = -0.665170929017E+03 energy without entropy= -0.665170929017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1540387E-02 (-0.1675500E-02) number of electron 560.0000057 magnetization augmentation part 34.6472755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 2.3214 0.9900 0.9900 free energy = -0.665169388630E+03 energy without entropy= -0.665169388630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5050262E-04 (-0.3397737E-03) number of electron 560.0000057 magnetization augmentation part 34.6511633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.5896 1.0665 1.0665 0.8235 free energy = -0.665169338128E+03 energy without entropy= -0.665169338128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7632872E-04 (-0.8563311E-04) number of electron 560.0000057 magnetization augmentation part 34.6511633 magnetization free energy = -0.665169414456E+03 energy without entropy= -0.665169414456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7302 2 -39.2660 3 -38.3100 4 -39.1111 5 -38.7302 6 -39.2660 7 -39.1111 8 -38.3100 9 -42.5482 10 -42.7936 11 -44.5743 12 -43.3944 13 -44.0477 14 -44.0477 15 -43.3944 16 -44.5743 17 -97.7604 18 -98.5626 19 -98.3766 20 -98.9289 21 -98.5626 22 -97.7604 23 -98.9289 24 -98.3766 25 -97.7863 26 -97.1735 27 -97.5522 28 -96.9051 29 -97.7863 30 -97.1735 31 -96.9051 32 -97.5521 33 -77.7306 34 -78.8046 35 -77.6012 36 -78.1641 37 -77.0959 38 -78.4694 39 -77.2200 40 -77.8160 41 -78.2157 42 -78.6083 43 -78.2831 44 -78.4547 45 -77.6700 46 -78.3775 47 -77.9235 48 -78.3207 49 -79.7468 50 -77.6345 51 -78.9087 52 -78.9512 53 -79.3715 54 -77.1567 55 -77.3087 56 -80.0311 57 -78.7178 58 -79.2273 59 -77.9149 60 -78.8046 61 -77.7306 62 -78.1641 63 -77.6012 64 -78.4694 65 -77.0959 66 -77.8160 67 -77.2200 68 -78.6083 69 -78.2157 70 -78.4547 71 -78.2831 72 -78.3775 73 -77.6700 74 -78.3207 75 -77.9235 76 -79.7468 77 -77.6345 78 -78.9512 79 -78.9087 80 -77.1567 81 -79.3715 82 -80.0311 83 -77.3087 84 -79.2273 85 -78.7178 86 -77.9149 87 -42.6818 88 -43.7099 89 -41.5296 90 -41.7552 91 -42.3561 92 -42.1453 93 -42.4947 94 -42.3744 95 -43.0181 96 -41.0943 97 -42.7668 98 -41.0932 99 -41.2570 100 -43.4882 101 -41.2846 102 -43.2517 103 -42.6098 104 -42.7229 105 -41.7825 106 -42.6868 107 -41.8575 108 -41.8326 109 -42.6817 110 -43.7099 111 -41.5296 112 -41.7552 113 -42.1453 114 -42.3562 115 -42.3745 116 -42.4946 117 -41.0943 118 -43.0180 119 -41.0933 120 -42.7668 121 -43.4882 122 -41.2570 123 -43.2517 124 -41.2846 125 -42.7229 126 -42.6098 127 -42.6868 128 -41.7825 129 -41.8574 130 -41.8326 E-fermi : -3.4291 XC(G=0): -4.2254 alpha+bet : -3.3226 Fermi energy: -3.4291337001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 2.9970 0.00000 302 3.0570 0.00000 303 3.1362 0.00000 304 3.1586 0.00000 305 3.1668 0.00000 306 3.2052 0.00000 307 3.2577 0.00000 308 3.2934 0.00000 309 3.3151 0.00000 310 3.3382 0.00000 311 3.3552 0.00000 312 3.3630 0.00000 313 3.4213 0.00000 314 3.4393 0.00000 315 3.5295 0.00000 316 3.5400 0.00000 317 3.5725 0.00000 318 3.5856 0.00000 319 3.6703 0.00000 320 3.6865 0.00000 321 3.7283 0.00000 322 3.7777 0.00000 323 3.8165 0.00000 324 3.8423 0.00000 325 3.8468 0.00000 326 3.8912 0.00000 327 3.9376 0.00000 328 3.9620 0.00000 329 3.9747 0.00000 330 4.0498 0.00000 331 4.0531 0.00000 332 4.0905 0.00000 333 4.1221 0.00000 334 4.1403 0.00000 335 4.1971 0.00000 336 4.2211 0.00000 337 4.2434 0.00000 338 4.2845 0.00000 339 4.3065 0.00000 340 4.3145 0.00000 341 4.3344 0.00000 342 4.3626 0.00000 343 4.3658 0.00000 344 4.4154 0.00000 345 4.4418 0.00000 346 4.4733 0.00000 347 4.4915 0.00000 348 4.5311 0.00000 349 4.5335 0.00000 350 4.6001 0.00000 351 4.6217 0.00000 352 4.6675 0.00000 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-22.6314 2.00000 49 -22.4340 2.00000 50 -22.4296 2.00000 51 -22.3424 2.00000 52 -22.3423 2.00000 53 -22.0625 2.00000 54 -22.0618 2.00000 55 -22.0231 2.00000 56 -22.0227 2.00000 57 -21.9842 2.00000 58 -21.9838 2.00000 59 -21.8511 2.00000 60 -21.8511 2.00000 61 -21.8047 2.00000 62 -21.8039 2.00000 63 -17.4938 2.00000 64 -17.4936 2.00000 65 -17.2716 2.00000 66 -17.2696 2.00000 67 -16.7526 2.00000 68 -16.7516 2.00000 69 -16.5715 2.00000 70 -16.5570 2.00000 71 -15.5476 2.00000 72 -15.5418 2.00000 73 -15.5172 2.00000 74 -15.4536 2.00000 75 -15.4532 2.00000 76 -15.4507 2.00000 77 -15.4398 2.00000 78 -15.4069 2.00000 79 -15.3667 2.00000 80 -15.3308 2.00000 81 -15.3198 2.00000 82 -15.2773 2.00000 83 -15.0223 2.00000 84 -15.0220 2.00000 85 -14.9796 2.00000 86 -14.9793 2.00000 87 -14.9454 2.00000 88 -14.9440 2.00000 89 -14.6160 2.00000 90 -14.5926 2.00000 91 -14.5705 2.00000 92 -14.5673 2.00000 93 -14.5620 2.00000 94 -14.5201 2.00000 95 -13.0417 2.00000 96 -13.0370 2.00000 97 -12.8583 2.00000 98 -12.8528 2.00000 99 -12.6221 2.00000 100 -12.6078 2.00000 101 -12.3563 2.00000 102 -12.3556 2.00000 103 -11.9799 2.00000 104 -11.9795 2.00000 105 -11.9681 2.00000 106 -11.9583 2.00000 107 -11.7043 2.00000 108 -11.6054 2.00000 109 -11.5896 2.00000 110 -11.5776 2.00000 111 -11.5431 2.00000 112 -11.5215 2.00000 113 -11.3438 2.00000 114 -11.3279 2.00000 115 -11.2340 2.00000 116 -11.1323 2.00000 117 -10.7928 2.00000 118 -10.7863 2.00000 119 -10.5934 2.00000 120 -10.5774 2.00000 121 -10.4692 2.00000 122 -10.4187 2.00000 123 -10.3827 2.00000 124 -10.3807 2.00000 125 -10.2019 2.00000 126 -10.1893 2.00000 127 -10.1606 2.00000 128 -10.1271 2.00000 129 -10.0869 2.00000 130 -10.0704 2.00000 131 -10.0625 2.00000 132 -10.0473 2.00000 133 -9.8303 2.00000 134 -9.8067 2.00000 135 -9.7858 2.00000 136 -9.7812 2.00000 137 -9.7237 2.00000 138 -9.7187 2.00000 139 -9.6708 2.00000 140 -9.6324 2.00000 141 -9.6296 2.00000 142 -9.5465 2.00000 143 -9.4271 2.00000 144 -9.3919 2.00000 145 -9.3909 2.00000 146 -9.3493 2.00000 147 -9.3339 2.00000 148 -9.3199 2.00000 149 -9.1715 2.00000 150 -9.1710 2.00000 151 -9.0910 2.00000 152 -8.9655 2.00000 153 -8.9450 2.00000 154 -8.8925 2.00000 155 -8.7934 2.00000 156 -8.6678 2.00000 157 -8.6143 2.00000 158 -8.5685 2.00000 159 -8.5047 2.00000 160 -8.3737 2.00000 161 -8.3072 2.00000 162 -8.1150 2.00000 163 -8.0468 2.00000 164 -8.0385 2.00000 165 -7.7010 2.00000 166 -7.6823 2.00000 167 -7.4006 2.00000 168 -7.3672 2.00000 169 -7.3632 2.00000 170 -7.3478 2.00000 171 -7.2566 2.00000 172 -7.2333 2.00000 173 -7.1527 2.00000 174 -7.1273 2.00000 175 -7.0924 2.00000 176 -7.0720 2.00000 177 -7.0099 2.00000 178 -6.9890 2.00000 179 -6.9436 2.00000 180 -6.9398 2.00000 181 -6.9189 2.00000 182 -6.8912 2.00000 183 -6.8239 2.00000 184 -6.7983 2.00000 185 -6.7522 2.00000 186 -6.7092 2.00000 187 -6.7071 2.00000 188 -6.7009 2.00000 189 -6.6548 2.00000 190 -6.6502 2.00000 191 -6.6381 2.00000 192 -6.6231 2.00000 193 -6.6105 2.00000 194 -6.5179 2.00000 195 -6.5129 2.00000 196 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-4.9439 2.00000 247 -4.8628 2.00000 248 -4.8616 2.00000 249 -4.8002 2.00000 250 -4.7713 2.00000 251 -4.7460 2.00000 252 -4.7423 2.00000 253 -4.6867 2.00000 254 -4.6858 2.00000 255 -4.6435 2.00000 256 -4.6305 2.00000 257 -4.6268 2.00000 258 -4.6000 2.00000 259 -4.5727 2.00000 260 -4.5718 2.00000 261 -4.5516 2.00000 262 -4.5448 2.00000 263 -4.5030 2.00000 264 -4.4815 2.00000 265 -4.4681 2.00000 266 -4.4667 2.00000 267 -4.3240 2.00000 268 -4.3123 2.00000 269 -4.2867 2.00000 270 -4.2843 2.00000 271 -4.0145 2.00000 272 -4.0120 2.00000 273 -3.9693 2.00000 274 -3.9561 2.00000 275 -3.8876 2.00000 276 -3.8867 2.00000 277 -3.8729 2.00000 278 -3.8724 2.00000 279 -3.7140 2.00000 280 -3.6915 2.00000 281 0.6278 0.00000 282 0.6340 0.00000 283 1.0222 0.00000 284 1.0320 0.00000 285 1.6233 0.00000 286 1.6597 0.00000 287 1.8155 0.00000 288 1.8411 0.00000 289 2.0910 0.00000 290 2.1920 0.00000 291 2.3062 0.00000 292 2.3121 0.00000 293 2.4880 0.00000 294 2.5037 0.00000 295 2.6160 0.00000 296 2.6805 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.19736 8.07286 3.51517 -0.003724 -0.080688 0.069136 5.19629 8.17843 6.12241 0.013023 0.014355 0.046554 5.56981 13.00929 6.20513 0.021921 0.015976 0.037410 5.54513 3.00581 5.59455 0.071867 -0.107175 0.053459 0.20424 -0.04506 6.44555 0.003724 0.080688 -0.069136 3.20531 -0.15063 3.83831 -0.013023 -0.014355 -0.046554 2.85647 5.02199 4.36617 -0.071867 0.107175 -0.053459 2.83179 11.07411 3.75560 -0.021921 -0.015976 -0.037410 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.13158 4.26229 0.88393 -0.037123 0.033349 -0.159249 1.60020 12.75059 8.48048 0.141849 0.149807 0.291621 5.67201 0.16694 1.43299 0.016604 0.045308 0.294274 2.72960 7.86086 8.52774 -0.016604 -0.045308 -0.294274 6.80140 11.33281 1.48024 -0.141849 -0.149807 -0.291621 6.27002 3.76551 9.07679 0.037123 -0.033349 0.159249 8.51360 13.36152 7.99900 -0.296464 0.170674 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----------------------------------------------------------------------------------- total drift: -0.000060 -0.000041 0.000114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5515134809 eV energy without entropy= -674.5515134809 energy(sigma->0) = -674.55151348 d Force = 0.4712330E-01[-0.307E-02, 0.973E-01] d Energy = 0.4825029E-01-0.113E-02 d Force = 0.9242915E+02[ 0.926E+02, 0.922E+02] d Ewald = 0.9243004E+02-0.889E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4306334E-01 (-0.2280695E+01) number of electron 560.0000055 magnetization augmentation part 34.6391069 magnetization free energy = -0.665212401464E+03 energy without entropy= -0.665212401464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5078236E-01 (-0.5802172E-01) number of electron 560.0000055 magnetization augmentation part 34.6524525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.665263183828E+03 energy without entropy= -0.665263183828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3534655E-02 (-0.1570348E-02) number of electron 560.0000055 magnetization augmentation part 34.6435841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 1.0419 1.9043 free energy = -0.665259649173E+03 energy without entropy= -0.665259649173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7357180E-03 (-0.9474665E-03) number of electron 560.0000055 magnetization augmentation part 34.6388711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.1718 1.0054 1.0054 free energy = -0.665258913455E+03 energy without entropy= -0.665258913455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7007067E-04 (-0.1880842E-03) number of electron 560.0000055 magnetization augmentation part 34.6407984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.4812 1.0854 1.0854 0.8184 free energy = -0.665258843385E+03 energy without entropy= -0.665258843385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3281812E-04 (-0.3497763E-04) number of electron 560.0000055 magnetization augmentation part 34.6407984 magnetization free energy = -0.665258876203E+03 energy without entropy= -0.665258876203E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7113 2 -39.2491 3 -38.2853 4 -39.1017 5 -38.7113 6 -39.2491 7 -39.1017 8 -38.2853 9 -42.4945 10 -42.7720 11 -44.5619 12 -43.3705 13 -44.0090 14 -44.0090 15 -43.3705 16 -44.5619 17 -97.7554 18 -98.5554 19 -98.3889 20 -98.9335 21 -98.5554 22 -97.7554 23 -98.9335 24 -98.3889 25 -97.7677 26 -97.1564 27 -97.5262 28 -96.8956 29 -97.7677 30 -97.1564 31 -96.8956 32 -97.5262 33 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-.376E+02 -.891E+02 -.705E+02 0.422E+02 0.910E+02 0.648E+01 -.462E+01 -.182E+01 -.858E-03 0.951E-03 0.402E-02 ----------------------------------------------------------------------------------------------- -.855E-04 -.291E-04 0.748E-04 0.213E-12 0.128E-12 -.313E-11 -.888E-15 -.293E-13 -.271E-13 0.117E-05 -.122E-06 0.256E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20178 8.07185 3.51582 -0.013319 -0.075203 0.083783 5.19875 8.18094 6.12868 0.019016 0.016351 0.037145 5.57467 13.00754 6.21516 0.015481 0.015252 0.012734 5.54800 3.00008 5.59888 0.077981 -0.116576 0.048580 0.19982 -0.04405 6.44491 0.013319 0.075203 -0.083783 3.20285 -0.15314 3.83204 -0.019016 -0.016351 -0.037145 2.85360 5.02772 4.36184 -0.077981 0.116576 -0.048580 2.82694 11.07586 3.74557 -0.015481 -0.015252 -0.012734 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.13475 4.25957 0.87674 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0.166789 -0.066038 0.019255 7.52552 2.01792 3.72367 0.016930 -0.033821 0.005779 7.57449 14.16266 4.31078 0.045596 0.057749 0.060446 7.53262 3.31725 2.86552 -0.035929 -0.065481 -0.072033 7.06278 13.19943 3.20974 0.052957 -0.020901 0.082890 5.76736 -0.01114 5.76385 -0.041335 -0.076112 0.064051 4.71399 0.29637 6.85960 -0.086440 -0.061297 0.091884 ----------------------------------------------------------------------------------- total drift: -0.000084 -0.000029 0.000100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6367860651 eV energy without entropy= -674.6367860651 energy(sigma->0) = -674.63678607 d Force = 0.8438844E-01[ 0.490E-01, 0.120E+00] d Energy = 0.8527258E-01-0.884E-03 d Force = 0.6783878E+02[ 0.680E+02, 0.677E+02] d Ewald = 0.6783899E+02-0.207E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.085273 1 .order -0.084388 -0.119824 -0.048953 (g-gl).g = 0.418E+00 g.g = 0.404E+00 gl.gl = 0.422E+00 g(Force) = 0.404E+00 g(Stress)= 0.000E+00 ortho =-0.772E-02 gamma = 0.99113 trial = 0.30200 opt step = 0.48809 (harmonic = 0.51060) maximal distance =0.04258865 next E = -674.652075 (d E = -0.10056) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2899597E-02 (-0.8663224E+00) number of electron 560.0000052 magnetization augmentation part 34.6324072 magnetization free energy = -0.665261742982E+03 energy without entropy= -0.665261742982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1908756E-01 (-0.2186807E-01) number of electron 560.0000052 magnetization augmentation part 34.6400323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.665280830546E+03 energy without entropy= -0.665280830546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1361635E-02 (-0.5875021E-03) number of electron 560.0000052 magnetization augmentation part 34.6354302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0472 1.9001 free energy = -0.665279468910E+03 energy without entropy= -0.665279468910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3185375E-03 (-0.3506255E-03) number of electron 560.0000052 magnetization augmentation part 34.6327337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 2.1667 1.0058 1.0058 free energy = -0.665279150373E+03 energy without entropy= -0.665279150373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2627603E-04 (-0.6970473E-04) number of electron 560.0000052 magnetization augmentation part 34.6327337 magnetization free energy = -0.665279124097E+03 energy without entropy= -0.665279124097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6979 2 -39.2353 3 -38.2663 4 -39.0947 5 -38.6979 6 -39.2353 7 -39.0947 8 -38.2663 9 -42.4575 10 -42.7558 11 -44.5550 12 -43.3550 13 -43.9822 14 -43.9822 15 -43.3550 16 -44.5550 17 -97.7520 18 -98.5516 19 -98.3954 20 -98.9353 21 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0.66433 2.32415 0.92369 -0.008418 -0.075895 -0.053121 0.60476 13.35232 0.45323 0.027222 0.177629 0.033661 2.11261 1.72632 0.61128 0.085446 -0.028769 -0.013588 1.92753 14.10639 0.26254 0.503927 -0.113015 0.014660 7.52708 2.01582 3.72441 0.021181 0.024433 0.000367 7.57909 14.16168 4.31516 0.047467 0.137557 0.076736 7.53219 3.31592 2.86762 -0.058300 -0.026356 -0.207858 7.06137 13.20340 3.21266 0.051690 -0.025314 0.062620 5.76360 -0.01209 5.76702 -0.039878 -0.085406 0.075495 4.71181 0.29478 6.86273 -0.119923 -0.040941 0.101896 ----------------------------------------------------------------------------------- total drift: -0.000096 -0.000033 0.000075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6541643752 eV energy without entropy= -674.6541643752 energy(sigma->0) = -674.65416438 d Force = 0.1743924E-01[ 0.471E-02, 0.302E-01] d Energy = 0.1737831E-01 0.609E-04 d Force = 0.4195593E+02[ 0.420E+02, 0.419E+02] d Ewald = 0.4195600E+02-0.653E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7231942E-01 (-0.2237257E+01) number of electron 560.0000042 magnetization augmentation part 34.6421825 magnetization free energy = -0.665351469795E+03 energy without entropy= -0.665351469795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4676093E-01 (-0.5444666E-01) number of electron 560.0000041 magnetization augmentation part 34.6385706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 0.9016 free energy = -0.665398230728E+03 energy without entropy= -0.665398230728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2447694E-02 (-0.1543441E-02) number of electron 560.0000042 magnetization augmentation part 34.6402286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 1.1740 1.3503 free energy = -0.665395783034E+03 energy without entropy= -0.665395783034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1107340E-02 (-0.8292141E-03) number of electron 560.0000042 magnetization augmentation part 34.6411106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 2.0122 0.9421 0.9421 free energy = -0.665394675694E+03 energy without entropy= -0.665394675694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1157523E-03 (-0.1543329E-03) number of electron 560.0000042 magnetization augmentation part 34.6405711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 2.4042 1.0163 1.0163 0.8474 free energy = -0.665394559942E+03 energy without entropy= -0.665394559942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3810346E-06 (-0.4535062E-04) number of electron 560.0000042 magnetization augmentation part 34.6405711 magnetization free energy = -0.665394560323E+03 energy without entropy= -0.665394560323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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-------------------------------------------------------------------------------------------------------- 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 -14.620 -0.570 -0.001 -0.003 0.000 -0.001 -0.003 0.000 -0.570 -1.683 0.000 -0.005 0.000 0.000 -0.005 0.000 -0.001 0.000 -17.623 -0.003 0.002 -17.346 -0.003 0.002 -0.003 -0.005 -0.003 -17.628 -0.002 -0.003 -17.351 -0.002 0.000 0.000 0.002 -0.002 -17.637 0.002 -0.002 -17.359 -0.001 0.000 -17.346 -0.003 0.002 -17.067 -0.003 0.002 -0.003 -0.005 -0.003 -17.351 -0.002 -0.003 -17.071 -0.002 0.000 0.000 0.002 -0.002 -17.359 0.002 -0.002 -17.079 0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.002 -0.000 -0.004 -0.001 -0.000 -0.004 -0.001 -0.000 0.001 0.000 0.000 -0.005 0.000 0.000 -0.005 0.000 -0.002 -0.000 -0.000 0.001 -0.004 -0.000 0.001 -0.004 -0.005 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 2.001 -0.003 0.002 -0.083 0.009 -0.002 0.084 -0.009 -0.001 0.002 -0.001 0.001 0.004 -0.003 0.253 -0.051 0.205 0.016 0.048 -0.156 -0.020 0.001 -0.008 0.001 -0.010 -0.013 0.002 -0.051 4.045 -0.266 0.062 -1.983 0.232 -0.040 -0.026 0.063 -0.006 0.005 0.004 -0.083 0.205 -0.266 3.549 -0.320 0.232 -1.552 0.291 0.006 -0.021 0.038 -0.038 -0.018 0.009 0.016 0.062 -0.320 2.866 -0.040 0.291 -0.971 -0.006 0.006 -0.027 0.020 0.041 -0.002 0.048 -1.983 0.232 -0.040 1.937 -0.200 0.019 0.021 -0.049 0.006 -0.004 -0.004 0.084 -0.156 0.232 -1.552 0.291 -0.200 1.566 -0.263 -0.005 0.020 -0.025 0.032 0.016 -0.009 -0.020 -0.040 0.291 -0.971 0.019 -0.263 1.084 0.006 -0.005 0.024 -0.010 -0.037 -0.001 0.001 -0.026 0.006 -0.006 0.021 -0.005 0.006 0.009 -0.001 0.000 -0.001 0.001 0.002 -0.008 0.063 -0.021 0.006 -0.049 0.020 -0.005 -0.001 0.009 -0.001 0.001 0.000 -0.001 0.001 -0.006 0.038 -0.027 0.006 -0.025 0.024 0.000 -0.001 0.009 -0.002 0.001 0.001 -0.010 0.005 -0.038 0.020 -0.004 0.032 -0.010 -0.001 0.001 -0.002 0.003 0.000 0.004 -0.013 0.004 -0.018 0.041 -0.004 0.016 -0.037 0.001 0.000 0.001 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251536 Edisp (eV): -9.36730 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 102564.04935102270.40271************ -591.36635 -150.70692 236.58435 Hartree111732.04236111421.49224************ -356.34706 -39.50351 273.22148 E(xc) -2505.50464 -2505.84240 -2505.52797 -0.51993 -1.86256 0.98557 Local ************************209558.72277 917.41506 98.27473 -528.50471 n-local -670.41480 -672.30098 -682.28171 -2.31801 7.63117 -4.98619 augment 154.79411 155.22036 161.79714 2.05353 5.23809 2.34791 Kinetic 10207.19581 10210.55938 10280.51689 31.21976 80.98059 19.16159 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.67872 -9.82736 -8.08946 -0.49228 0.21575 0.11487 ------------------------------------------------------------------------------------- Total 5.02805 -2.65982 0.56522 -0.35528 0.26732 -1.07513 in kB 2.27197 -1.20186 0.25540 -0.16054 0.12079 -0.48580 external pressure = 0.44 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: -0.000076 -0.000041 0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7618566166 eV energy without entropy= -674.7618566166 energy(sigma->0) = -674.76185662 d Force = 0.1076422E+00[ 0.870E-01, 0.128E+00] d Energy = 0.1076922E+00-0.500E-04 d Force = 0.3823828E+02[ 0.385E+02, 0.379E+02] d Ewald = 0.3823813E+02 0.153E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.107692 1 .order -0.107642 -0.128282 -0.087002 (g-gl).g = 0.327E+00 g.g = 0.358E+00 gl.gl = 0.404E+00 g(Force) = 0.358E+00 g(Stress)= 0.000E+00 ortho = 0.253E-01 gamma = 0.80832 trial = 0.33922 opt step = 1.05415 (harmonic = 1.05415) maximal distance =0.08541932 next E = -674.853489 (d E = -0.19932) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7947284E-01 (-0.9948268E+01) number of electron 559.9999957 magnetization augmentation part 34.6571609 magnetization free energy = -0.665315087098E+03 energy without entropy= -0.665315087098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2100683E+00 (-0.2444997E+00) number of electron 559.9999956 magnetization augmentation part 34.6549076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 0.9155 free energy = -0.665525155410E+03 energy without entropy= -0.665525155410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1125243E-01 (-0.7040836E-02) number of electron 559.9999956 magnetization augmentation part 34.6511036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 1.2222 1.2793 free energy = -0.665513902979E+03 energy without entropy= -0.665513902979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4942458E-02 (-0.3594738E-02) number of electron 559.9999957 magnetization augmentation part 34.6508533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 1.9771 0.9503 0.9503 free energy = -0.665508960522E+03 energy without entropy= -0.665508960522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5390227E-03 (-0.6674145E-03) number of electron 559.9999957 magnetization augmentation part 34.6495095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 2.3769 1.0215 1.0215 0.8441 free energy = -0.665508421499E+03 energy without entropy= -0.665508421499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3927920E-04 (-0.1693006E-03) number of electron 559.9999957 magnetization augmentation part 34.6497091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.5079 1.1428 1.1428 0.9444 0.9444 free energy = -0.665508382220E+03 energy without entropy= -0.665508382220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5191191E-04 (-0.1860855E-04) number of electron 559.9999957 magnetization augmentation part 34.6497091 magnetization free energy = -0.665508330308E+03 energy without entropy= -0.665508330308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6302 2 -39.1481 3 -38.1673 4 -39.0205 5 -38.6302 6 -39.1481 7 -39.0205 8 -38.1673 9 -42.3789 10 -42.6677 11 -44.5547 12 -43.3599 13 -43.9618 14 -43.9618 15 -43.3599 16 -44.5547 17 -97.6891 18 -98.4910 19 -98.2920 20 -98.9470 21 -98.4910 22 -97.6891 23 -98.9470 24 -98.2920 25 -97.7557 26 -97.0756 27 -97.4140 28 -96.8243 29 -97.7557 30 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-0.162313 0.063637 1.93742 14.08725 0.25896 -0.555549 0.050011 0.031072 7.53530 2.00747 3.72782 0.054547 0.169683 0.034915 7.60261 14.16417 4.33911 0.020640 -0.003615 0.008241 7.52728 3.30848 2.86667 0.027554 -0.082360 0.096332 7.05755 13.22029 3.22926 -0.012219 -0.043986 -0.135755 5.74436 -0.02078 5.78540 -0.029935 -0.077526 0.043589 4.69570 0.28543 6.88225 -0.123247 -0.045103 0.079418 ----------------------------------------------------------------------------------- total drift: -0.000030 -0.000009 -0.000108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8584589482 eV energy without entropy= -674.8584589482 energy(sigma->0) = -674.85845895 d Force = 0.9493812E-01[ 0.651E-02, 0.183E+00] d Energy = 0.9660233E-01-0.166E-02 d Force = 0.8261119E+02[ 0.840E+02, 0.812E+02] d Ewald = 0.8261167E+02-0.480E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5047409E-01 (-0.1072702E+01) number of electron 559.9999949 magnetization augmentation part 34.6615952 magnetization free energy = -0.665558856313E+03 energy without entropy= -0.665558856313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2325104E-01 (-0.2612999E-01) number of electron 559.9999949 magnetization augmentation part 34.6576483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.665582107357E+03 energy without entropy= -0.665582107357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1390965E-02 (-0.6940108E-03) number of electron 559.9999949 magnetization augmentation part 34.6590280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0559 1.7307 free energy = -0.665580716393E+03 energy without entropy= -0.665580716393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4290627E-03 (-0.4493139E-03) number of electron 559.9999949 magnetization augmentation part 34.6604987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 2.0757 0.9254 0.9254 free energy = -0.665580287330E+03 energy without entropy= -0.665580287330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9512049E-05 (-0.7762289E-04) number of electron 559.9999949 magnetization augmentation part 34.6604987 magnetization free energy = -0.665580296842E+03 energy without entropy= -0.665580296842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6187 2 -39.1369 3 -38.1543 4 -39.0160 5 -38.6187 6 -39.1369 7 -39.0160 8 -38.1543 9 -42.3853 10 -42.6634 11 -44.5554 12 -43.3675 13 -43.9412 14 -43.9412 15 -43.3675 16 -44.5554 17 -97.6772 18 -98.4779 19 -98.2667 20 -98.9486 21 -98.4779 22 -97.6772 23 -98.9486 24 -98.2667 25 -97.7555 26 -97.0667 27 -97.4050 28 -96.8140 29 -97.7555 30 -97.0667 31 -96.8140 32 -97.4050 33 -77.5511 34 -78.8815 35 -77.5290 36 -78.0307 37 -77.0993 38 -78.4222 39 -77.2295 40 -77.7960 41 -78.2182 42 -78.5554 43 -78.2907 44 -78.5545 45 -77.4341 46 -78.2329 47 -77.6790 48 -78.2800 49 -79.6697 50 -77.7204 51 -78.7483 52 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0.00000 294 2.6572 0.00000 295 2.7219 0.00000 296 2.8410 0.00000 297 2.8819 0.00000 298 2.8862 0.00000 299 2.9670 0.00000 300 3.0053 0.00000 301 3.0126 0.00000 302 3.0218 0.00000 303 3.1749 0.00000 304 3.1916 0.00000 305 3.2079 0.00000 306 3.2758 0.00000 307 3.2851 0.00000 308 3.2962 0.00000 309 3.3526 0.00000 310 3.3876 0.00000 311 3.3969 0.00000 312 3.4682 0.00000 313 3.4803 0.00000 314 3.5006 0.00000 315 3.5744 0.00000 316 3.5969 0.00000 317 3.6046 0.00000 318 3.6562 0.00000 319 3.7004 0.00000 320 3.7487 0.00000 321 3.7857 0.00000 322 3.8215 0.00000 323 3.8421 0.00000 324 3.8747 0.00000 325 3.8907 0.00000 326 3.9580 0.00000 327 3.9937 0.00000 328 4.0023 0.00000 329 4.0235 0.00000 330 4.0467 0.00000 331 4.0775 0.00000 332 4.1267 0.00000 333 4.1450 0.00000 334 4.1925 0.00000 335 4.2317 0.00000 336 4.2661 0.00000 337 4.2689 0.00000 338 4.3090 0.00000 339 4.3319 0.00000 340 4.3394 0.00000 341 4.3662 0.00000 342 4.4065 0.00000 343 4.4278 0.00000 344 4.4613 0.00000 345 4.4751 0.00000 346 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14.36774 9.63232 0.131037 0.227743 -0.103847 2.44529 1.56467 9.75478 -0.031916 -0.153136 0.059154 7.43764 9.84519 9.68990 -0.504323 0.167762 -0.040104 6.92132 5.59901 9.57835 -0.072308 -0.014849 0.120604 0.85728 10.86162 5.85757 -0.090051 -0.077007 -0.254189 0.73113 5.04177 6.17731 0.037629 0.082345 0.179353 2.92441 8.29715 3.25749 -0.036939 -0.087117 -0.058738 3.98639 3.76706 1.01676 0.139943 0.160110 -0.246822 4.09339 12.26044 1.23599 0.095040 0.172191 -0.051887 9.30665 3.99688 1.57681 -0.006197 0.104378 -0.067050 8.64151 11.88885 1.45413 -0.018675 -0.063293 -0.034599 1.41714 5.65063 1.91810 -0.056184 0.107162 -0.029713 1.26724 10.89634 1.58413 0.327941 0.035539 -0.348146 8.71729 6.37930 1.39184 0.126707 0.017872 -0.194084 8.85587 9.48465 1.40281 -0.090322 -0.145188 -0.154892 3.88299 1.31813 1.33393 0.052913 0.244942 0.167483 4.46854 14.70389 1.33196 0.084821 0.105224 -0.085779 5.97338 2.40627 1.52837 0.298794 -0.001807 -0.108134 6.23949 13.15332 1.87605 0.061364 0.147632 -0.099758 9.24781 5.46459 3.56119 0.066267 -0.087845 0.038784 9.32935 10.66806 3.46063 -0.094419 -0.073711 -0.143197 4.22113 2.84553 3.22789 0.084842 -0.114997 -0.117235 4.31246 13.41518 3.38604 0.136607 0.102340 -0.093450 7.61509 -0.07257 0.88360 -0.142980 0.035494 -0.222336 5.65488 0.58894 9.79102 0.280198 -0.492316 -0.078583 1.02186 2.96384 4.18197 0.041532 -0.205286 0.064740 0.88390 13.24648 4.12575 -0.100257 0.084202 -0.061336 5.95631 6.46313 0.20594 0.031916 0.153136 -0.059154 6.22791 9.71566 0.32841 -0.131037 -0.227743 0.103847 1.48028 2.42879 0.38238 0.072308 0.014849 -0.120604 0.96396 14.23821 0.27082 0.504323 -0.167762 0.040104 7.67047 2.98603 3.78342 -0.037629 -0.082345 -0.179353 7.54432 13.22178 4.10316 0.090051 0.077007 0.254189 5.47720 -0.26935 6.70323 0.036939 0.087117 0.058738 0.08626 8.32740 8.41248 0.016901 0.012900 -0.209555 0.32026 7.52388 9.70422 0.084053 0.035032 0.146206 1.98782 7.61596 0.77244 0.393582 -0.084828 -0.145224 2.96096 8.32784 -0.19451 -0.125484 -0.558496 0.099420 6.97399 10.50403 5.07012 -0.047519 -0.002759 0.019866 6.79464 5.47606 5.06466 0.093770 -0.078721 0.110582 7.81703 10.05624 6.35707 -0.044309 0.026911 -0.033951 7.70995 5.84746 6.29636 -0.027329 -0.020057 -0.074194 2.87379 14.93674 9.24458 -0.032981 -0.136001 0.200614 2.86215 1.94126 8.95909 0.085744 -0.035388 -0.060891 1.41028 14.98223 9.68505 -0.153802 -0.083944 0.083814 1.51671 1.84967 9.66434 -0.125622 -0.078884 -0.078307 7.80935 10.72890 9.49381 0.030231 -0.046129 -0.051365 7.73104 5.73622 9.04803 0.077788 0.075780 -0.049594 6.46511 9.99992 9.70235 0.494566 -0.036245 -0.032165 6.26595 6.30028 9.35179 -0.150944 0.148610 -0.064870 0.79390 9.91872 5.61650 -0.016418 -0.003196 -0.000143 0.86427 6.02118 6.23200 -0.050767 -0.134007 -0.031273 1.34493 10.85978 6.72870 0.000612 0.046370 0.126324 0.87521 4.72134 7.09374 -0.028501 0.081668 -0.098933 2.66147 8.05085 4.17120 0.025671 0.069481 -0.023111 3.70997 7.74460 3.07391 0.106000 0.056403 -0.067814 8.31534 -0.29960 1.54824 -0.016901 -0.012900 0.209555 8.08134 0.50392 0.25651 -0.084053 -0.035032 -0.146206 6.41378 0.41184 9.18828 -0.393582 0.084828 0.145224 5.44064 -0.30004 10.15524 0.125484 0.558496 -0.099420 1.60696 2.55174 4.89607 -0.093770 0.078721 -0.110582 1.42761 13.57937 4.89061 0.047519 0.002759 -0.019866 0.69165 2.18034 3.66436 0.027329 0.020057 0.074194 0.58457 14.02716 3.60366 0.044309 -0.026911 0.033951 5.53945 6.08654 1.00164 -0.085744 0.035388 0.060891 5.52781 9.14666 0.71615 0.032981 0.136001 -0.200614 6.88489 6.17813 0.29638 0.125622 0.078884 0.078307 6.99132 9.10117 0.27568 0.153802 0.083944 -0.083814 0.67056 2.29158 0.91269 -0.077788 -0.075780 0.049594 0.59225 13.35450 0.46691 -0.030231 0.046129 0.051365 2.13566 1.72752 0.60894 0.150944 -0.148610 0.064870 1.93649 14.08348 0.25837 -0.494566 0.036245 0.032165 7.53733 2.00662 3.72872 0.050767 0.134007 0.031273 7.60770 14.16468 4.34423 0.016418 0.003196 0.000143 7.52640 3.30646 2.86699 0.028501 -0.081668 0.098933 7.05668 13.22362 3.23203 -0.000612 -0.046370 -0.126324 5.74013 -0.02305 5.78952 -0.025671 -0.069481 0.023111 4.69163 0.28320 6.88681 -0.106000 -0.056403 0.067814 ----------------------------------------------------------------------------------- total drift: -0.000032 0.000000 -0.000137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9264238601 eV energy without entropy= -674.9264238601 energy(sigma->0) = -674.92642386 d Force = 0.6792954E-01[ 0.592E-01, 0.767E-01] d Energy = 0.6796491E-01-0.354E-04 d Force = 0.2938510E+02[ 0.295E+02, 0.293E+02] d Ewald = 0.2938501E+02 0.859E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.067965 1 .order -0.067930 -0.076655 -0.059204 (g-gl).g = 0.708E+00 g.g = 0.662E+00 gl.gl = 0.358E+00 g(Force) = 0.662E+00 g(Stress)= 0.000E+00 ortho = 0.911E-02 gamma = 1.97947 trial = 0.11267 opt step = 0.45066 (harmonic = 0.49491) maximal distance =0.07730061 next E = -675.026821 (d E = -0.16836) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8855296E-01 (-0.9634876E+01) number of electron 559.9999990 magnetization augmentation part 34.6951770 magnetization free energy = -0.665491734367E+03 energy without entropy= -0.665491734367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2110038E+00 (-0.2362964E+00) number of electron 559.9999990 magnetization augmentation part 34.6903594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.665702738160E+03 energy without entropy= -0.665702738160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1255668E-01 (-0.6356699E-02) number of electron 559.9999990 magnetization augmentation part 34.6851888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 1.0589 1.7014 free energy = -0.665690181482E+03 energy without entropy= -0.665690181482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3911944E-02 (-0.3843496E-02) number of electron 559.9999990 magnetization augmentation part 34.6860938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.0485 0.9402 0.9402 free energy = -0.665686269538E+03 energy without entropy= -0.665686269538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1414044E-03 (-0.6432888E-03) number of electron 559.9999990 magnetization augmentation part 34.6847481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.3496 1.0101 1.0101 0.8682 free energy = -0.665686128134E+03 energy without entropy= -0.665686128134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7309180E-04 (-0.2137144E-03) number of electron 559.9999990 magnetization augmentation part 34.6841522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 2.5389 1.0668 1.0668 0.9667 0.9667 free energy = -0.665686201225E+03 energy without entropy= -0.665686201225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5592634E-04 (-0.1748099E-04) number of electron 559.9999990 magnetization augmentation part 34.6841522 magnetization free energy = -0.665686257152E+03 energy without entropy= -0.665686257152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6029 2 -39.1242 3 -38.1409 4 -39.0214 5 -38.6029 6 -39.1242 7 -39.0214 8 -38.1409 9 -42.4338 10 -42.6711 11 -44.5602 12 -43.4063 13 -43.8824 14 -43.8824 15 -43.4063 16 -44.5602 17 -97.6539 18 -98.4465 19 -98.2151 20 -98.9576 21 -98.4465 22 -97.6539 23 -98.9576 24 -98.2151 25 -97.7688 26 -97.0579 27 -97.4006 28 -96.7965 29 -97.7688 30 -97.0579 31 -96.7965 32 -97.4006 33 -77.5225 34 -78.8671 35 -77.5526 36 -78.0059 37 -76.9719 38 -78.4183 39 -77.1629 40 -77.7166 41 -78.1405 42 -78.5936 43 -78.2553 44 -78.5177 45 -77.5195 46 -78.2299 47 -77.6739 48 -78.3334 49 -79.6251 50 -77.7434 51 -78.7505 52 -78.8018 53 -79.4892 54 -77.3340 55 -77.2824 56 -79.9702 57 -78.6148 58 -79.1661 59 -77.9297 60 -78.8671 61 -77.5225 62 -78.0059 63 -77.5526 64 -78.4183 65 -76.9719 66 -77.7166 67 -77.1629 68 -78.5936 69 -78.1405 70 -78.5177 71 -78.2553 72 -78.2299 73 -77.5195 74 -78.3334 75 -77.6739 76 -79.6251 77 -77.7434 78 -78.8018 79 -78.7505 80 -77.3340 81 -79.4892 82 -79.9702 83 -77.2824 84 -79.1662 85 -78.6148 86 -77.9297 87 -42.6426 88 -43.5854 89 -41.4550 90 -41.7733 91 -42.1317 92 -41.9238 93 -42.3788 94 -42.2127 95 -43.0328 96 -41.2521 97 -42.8573 98 -41.2147 99 -41.1088 100 -43.4724 101 -41.2595 102 -43.1330 103 -42.5867 104 -42.6134 105 -41.6927 106 -42.6669 107 -41.9142 108 -41.8049 109 -42.6426 110 -43.5854 111 -41.4550 112 -41.7734 113 -41.9239 114 -42.1317 115 -42.2127 116 -42.3788 117 -41.2521 118 -43.0328 119 -41.2147 120 -42.8573 121 -43.4725 122 -41.1088 123 -43.1330 124 -41.2595 125 -42.6134 126 -42.5868 127 -42.6669 128 -41.6926 129 -41.9143 130 -41.8049 E-fermi : -3.3419 XC(G=0): -4.2369 alpha+bet : -3.3226 Fermi energy: -3.3419078832 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8504 2.00000 2 -31.8504 2.00000 3 -31.7641 2.00000 4 -31.7495 2.00000 5 -31.3419 2.00000 6 -31.3419 2.00000 7 -30.8766 2.00000 8 -30.8736 2.00000 9 -27.3768 2.00000 10 -27.3763 2.00000 11 -26.9007 2.00000 12 -26.8980 2.00000 13 -26.7582 2.00000 14 -26.7579 2.00000 15 -26.0997 2.00000 16 -26.0975 2.00000 17 -24.5803 2.00000 18 -24.5803 2.00000 19 -24.2294 2.00000 20 -24.2294 2.00000 21 -24.1235 2.00000 22 -24.1235 2.00000 23 -23.8708 2.00000 24 -23.8262 2.00000 25 -23.5223 2.00000 26 -23.4654 2.00000 27 -23.4611 2.00000 28 -23.4230 2.00000 29 -23.4152 2.00000 30 -23.4021 2.00000 31 -23.3775 2.00000 32 -23.3093 2.00000 33 -23.1589 2.00000 34 -23.1574 2.00000 35 -22.8795 2.00000 36 -22.8747 2.00000 37 -22.8591 2.00000 38 -22.8568 2.00000 39 -22.6822 2.00000 40 -22.6818 2.00000 41 -22.6597 2.00000 42 -22.6590 2.00000 43 -22.6326 2.00000 44 -22.6310 2.00000 45 -22.5575 2.00000 46 -22.5544 2.00000 47 -22.5413 2.00000 48 -22.5406 2.00000 49 -22.3851 2.00000 50 -22.3825 2.00000 51 -22.3393 2.00000 52 -22.3392 2.00000 53 -22.0059 2.00000 54 -22.0059 2.00000 55 -21.9944 2.00000 56 -21.9935 2.00000 57 -21.9331 2.00000 58 -21.9327 2.00000 59 -21.8804 2.00000 60 -21.8800 2.00000 61 -21.7839 2.00000 62 -21.7824 2.00000 63 -17.4842 2.00000 64 -17.4836 2.00000 65 -17.1060 2.00000 66 -17.1059 2.00000 67 -16.6476 2.00000 68 -16.6475 2.00000 69 -16.4548 2.00000 70 -16.4453 2.00000 71 -15.4126 2.00000 72 -15.4027 2.00000 73 -15.3899 2.00000 74 -15.3235 2.00000 75 -15.3169 2.00000 76 -15.3129 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-10.1943 2.00000 126 -10.1810 2.00000 127 -10.1249 2.00000 128 -10.1016 2.00000 129 -10.0585 2.00000 130 -10.0573 2.00000 131 -9.9721 2.00000 132 -9.9428 2.00000 133 -9.8192 2.00000 134 -9.8171 2.00000 135 -9.7296 2.00000 136 -9.7170 2.00000 137 -9.6652 2.00000 138 -9.6554 2.00000 139 -9.5549 2.00000 140 -9.4405 2.00000 141 -9.4314 2.00000 142 -9.4138 2.00000 143 -9.3784 2.00000 144 -9.3319 2.00000 145 -9.3220 2.00000 146 -9.3166 2.00000 147 -9.2979 2.00000 148 -9.2770 2.00000 149 -9.1605 2.00000 150 -9.1530 2.00000 151 -9.0506 2.00000 152 -8.9777 2.00000 153 -8.9470 2.00000 154 -8.9042 2.00000 155 -8.7748 2.00000 156 -8.7533 2.00000 157 -8.6509 2.00000 158 -8.4214 2.00000 159 -8.3623 2.00000 160 -8.2930 2.00000 161 -8.1623 2.00000 162 -8.0616 2.00000 163 -8.0450 2.00000 164 -7.9602 2.00000 165 -7.6704 2.00000 166 -7.6455 2.00000 167 -7.3611 2.00000 168 -7.3393 2.00000 169 -7.2765 2.00000 170 -7.2420 2.00000 171 -7.2086 2.00000 172 -7.1918 2.00000 173 -7.1271 2.00000 174 -7.1019 2.00000 175 -7.0727 2.00000 176 -7.0716 2.00000 177 -6.9983 2.00000 178 -6.9394 2.00000 179 -6.8968 2.00000 180 -6.8872 2.00000 181 -6.8475 2.00000 182 -6.8301 2.00000 183 -6.7491 2.00000 184 -6.7242 2.00000 185 -6.6715 2.00000 186 -6.6630 2.00000 187 -6.6587 2.00000 188 -6.6513 2.00000 189 -6.6278 2.00000 190 -6.5917 2.00000 191 -6.5821 2.00000 192 -6.5685 2.00000 193 -6.5299 2.00000 194 -6.5151 2.00000 195 -6.4845 2.00000 196 -6.4613 2.00000 197 -6.4396 2.00000 198 -6.4108 2.00000 199 -6.3784 2.00000 200 -6.3745 2.00000 201 -6.3569 2.00000 202 -6.2866 2.00000 203 -6.2319 2.00000 204 -6.2270 2.00000 205 -6.2133 2.00000 206 -6.1864 2.00000 207 -6.1230 2.00000 208 -6.1088 2.00000 209 -6.0840 2.00000 210 -6.0620 2.00000 211 -6.0452 2.00000 212 -6.0013 2.00000 213 -5.9869 2.00000 214 -5.9202 2.00000 215 -5.8742 2.00000 216 -5.8408 2.00000 217 -5.8031 2.00000 218 -5.7674 2.00000 219 -5.7420 2.00000 220 -5.6987 2.00000 221 -5.5894 2.00000 222 -5.5839 2.00000 223 -5.5736 2.00000 224 -5.5496 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0.357E+01 0.305E-01 0.623E+01 0.130E-03 -.105E-03 0.237E-02 -.178E+02 -.152E+02 0.283E+02 0.200E+02 0.169E+02 -.357E+02 -.225E+01 -.176E+01 0.739E+01 -.966E-03 0.412E-03 0.858E-03 0.655E+02 -.354E+02 -.888E+02 -.722E+02 0.397E+02 0.906E+02 0.661E+01 -.441E+01 -.174E+01 -.734E-03 0.906E-04 0.299E-02 ----------------------------------------------------------------------------------------------- -.622E-04 0.114E-05 -.193E-03 -.355E-12 -.171E-12 0.125E-11 0.195E-13 0.453E-13 0.111E-13 -.618E-06 0.994E-06 0.109E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22479 8.05811 3.53094 -0.058469 -0.074793 0.082480 5.21606 8.19768 6.16838 0.049277 0.017690 -0.021100 5.60418 12.99871 6.27310 -0.039221 -0.020149 -0.038367 5.57345 2.95437 5.62838 0.034235 -0.070408 0.018752 0.17681 -0.03031 6.42978 0.058469 0.074793 -0.082480 3.18554 -0.16988 3.79234 -0.049277 -0.017690 0.021100 2.82815 5.07343 4.33235 -0.034235 0.070408 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0.192115 -0.014310 -0.281767 8.73744 2.57699 6.41162 -0.020565 0.009742 -0.317412 4.08878 10.66656 6.58482 0.003765 -0.169248 -0.553851 4.17957 5.16538 6.73892 0.022412 0.108785 -0.264350 0.78028 8.09369 9.09924 0.101887 0.078962 -0.014155 2.73557 7.42780 0.17765 -0.138005 0.189206 0.027703 7.51756 10.84031 5.83845 0.046428 0.016688 -0.099893 7.37843 5.06472 5.77482 0.006288 0.139825 -0.033106 2.17665 14.37372 9.63576 0.141516 0.284907 -0.027893 2.43203 1.53909 9.75286 0.108119 -0.041670 -0.146188 7.43504 9.85046 9.68984 -0.315509 0.064925 -0.024516 6.91617 5.60613 9.57927 -0.021190 0.046924 0.067776 0.85059 10.85624 5.85166 -0.055451 -0.051356 -0.219171 0.72458 5.04690 6.17730 0.029589 -0.036738 0.195317 2.92827 8.29530 3.24202 0.013957 -0.106909 -0.093679 3.99548 3.77460 1.00991 0.102749 0.003252 -0.214285 4.09074 12.28424 1.24213 -0.128788 -0.314090 -0.413450 9.30689 4.00740 1.55806 0.028242 -0.109201 -0.142162 8.63192 11.88309 1.44978 -0.159707 -0.040114 0.021378 1.42570 5.64937 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0.67225 2.27339 0.90784 0.044086 -0.047359 -0.006031 0.58528 13.35655 0.47475 -0.027648 -0.015143 0.055017 2.15001 1.72597 0.60857 0.091805 -0.108314 0.067202 1.93371 14.07215 0.25660 -0.308939 -0.009439 0.033941 7.54344 2.00408 3.73145 0.038832 0.026408 0.020003 7.62296 14.16621 4.35957 0.003547 0.022649 -0.023189 7.52373 3.30041 2.86796 0.031835 -0.080977 0.107492 7.05405 13.23362 3.24035 0.035093 -0.054379 -0.100150 5.72743 -0.02983 5.80189 -0.016320 -0.049467 -0.030264 4.67940 0.27653 6.90050 -0.048682 -0.093382 0.035642 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000002 -0.000183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0202992093 eV energy without entropy= -675.0202992093 energy(sigma->0) = -675.02029921 d Force = 0.9466980E-01[ 0.117E-01, 0.178E+00] d Energy = 0.9387535E-01 0.794E-03 d Force = 0.8963811E+02[ 0.908E+02, 0.885E+02] d Ewald = 0.8963728E+02 0.830E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4087100E-01 (-0.4718111E+00) number of electron 560.0000008 magnetization augmentation part 34.6873333 magnetization free energy = -0.665727072230E+03 energy without entropy= -0.665727072230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9998477E-02 (-0.1177202E-01) number of electron 560.0000008 magnetization augmentation part 34.6896826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 1.0429 free energy = -0.665737070707E+03 energy without entropy= -0.665737070707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7596510E-03 (-0.3734357E-03) number of electron 560.0000008 magnetization augmentation part 34.6870129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 1.1044 1.7427 free energy = -0.665736311056E+03 energy without entropy= -0.665736311056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1504877E-03 (-0.1505121E-03) number of electron 560.0000008 magnetization augmentation part 34.6865413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2208 1.0053 1.0053 free energy = -0.665736160568E+03 energy without entropy= -0.665736160568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6122509E-04 (-0.2854413E-04) number of electron 560.0000008 magnetization augmentation part 34.6865413 magnetization free energy = -0.665736221793E+03 energy without entropy= -0.665736221793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5929 2 -39.1146 3 -38.1405 4 -39.0082 5 -38.5929 6 -39.1146 7 -39.0082 8 -38.1405 9 -42.4103 10 -42.6600 11 -44.5562 12 -43.3996 13 -43.8686 14 -43.8686 15 -43.3996 16 -44.5562 17 -97.6489 18 -98.4403 19 -98.2188 20 -98.9510 21 -98.4403 22 -97.6489 23 -98.9510 24 -98.2188 25 -97.7604 26 -97.0498 27 -97.3884 28 -96.7812 29 -97.7604 30 -97.0498 31 -96.7812 32 -97.3884 33 -77.5308 34 -78.8669 35 -77.5244 36 -77.9981 37 -77.0152 38 -78.3873 39 -77.1453 40 -77.7386 41 -78.1445 42 -78.6106 43 -78.2339 44 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-42.6129 126 -42.5812 127 -42.6916 128 -41.6373 129 -41.9055 130 -41.8044 E-fermi : -3.3448 XC(G=0): -4.2311 alpha+bet : -3.3226 Fermi energy: -3.3448026774 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8410 2.00000 2 -31.8410 2.00000 3 -31.7506 2.00000 4 -31.7364 2.00000 5 -31.3318 2.00000 6 -31.3318 2.00000 7 -30.8759 2.00000 8 -30.8730 2.00000 9 -27.3658 2.00000 10 -27.3653 2.00000 11 -26.8886 2.00000 12 -26.8859 2.00000 13 -26.7289 2.00000 14 -26.7286 2.00000 15 -26.0830 2.00000 16 -26.0809 2.00000 17 -24.5640 2.00000 18 -24.5640 2.00000 19 -24.2077 2.00000 20 -24.2076 2.00000 21 -24.1398 2.00000 22 -24.1398 2.00000 23 -23.8766 2.00000 24 -23.8323 2.00000 25 -23.5044 2.00000 26 -23.4530 2.00000 27 -23.4482 2.00000 28 -23.4196 2.00000 29 -23.4089 2.00000 30 -23.4061 2.00000 31 -23.3504 2.00000 32 -23.2865 2.00000 33 -23.1414 2.00000 34 -23.1399 2.00000 35 -22.8709 2.00000 36 -22.8679 2.00000 37 -22.8468 2.00000 38 -22.8465 2.00000 39 -22.6819 2.00000 40 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0.256E-02 ----------------------------------------------------------------------------------------------- -.613E-04 -.646E-05 -.150E-03 -.171E-12 0.263E-12 -.230E-11 -.346E-13 -.249E-13 -.142E-13 -.113E-05 0.121E-05 -.419E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22551 8.05653 3.53278 -0.056701 -0.065423 0.079623 5.21756 8.19884 6.17049 0.047390 0.010917 -0.027482 5.60550 12.99801 6.27602 -0.039894 -0.018377 -0.047189 5.57534 2.95093 5.63030 0.031380 -0.063730 0.019772 0.17609 -0.02873 6.42794 0.056701 0.065423 -0.079623 3.18404 -0.17104 3.79023 -0.047390 -0.010917 0.027482 2.82626 5.07687 4.33043 -0.031380 0.063730 -0.019772 2.79610 11.08539 3.68471 0.039894 0.018377 0.047189 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.14077 4.25118 0.81247 -0.061897 0.047060 -0.074812 1.65456 12.81690 8.46336 0.051973 0.089942 -0.036314 5.69500 0.23633 1.49623 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-0.012775 7.52351 3.29857 2.86907 0.008648 -0.043289 -0.011611 7.05387 13.23501 3.24102 0.081720 -0.056709 -0.023058 5.72493 -0.03152 5.80393 -0.024393 -0.050125 -0.012331 4.67670 0.27448 6.90335 -0.067324 -0.077760 0.032569 ----------------------------------------------------------------------------------- total drift: -0.000062 -0.000005 -0.000155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0694576888 eV energy without entropy= -675.0694576888 energy(sigma->0) = -675.06945769 d Force = 0.4867403E-01[ 0.371E-01, 0.602E-01] d Energy = 0.4915848E-01-0.484E-03 d Force = 0.3891046E+02[ 0.389E+02, 0.389E+02] d Ewald = 0.3891041E+02 0.438E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049158 1 .order -0.048674 -0.060231 -0.037117 (g-gl).g = 0.231E+00 g.g = 0.322E+00 gl.gl = 0.662E+00 g(Force) = 0.322E+00 g(Stress)= 0.000E+00 ortho = 0.347E-01 gamma = 0.34863 trial = 0.18027 opt step = 0.40586 (harmonic = 0.46973) maximal distance =0.02733512 next E = -675.093632 (d E = -0.07333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1536564E-01 (-0.7370718E+00) number of electron 560.0000028 magnetization augmentation part 34.6905320 magnetization free energy = -0.665751526209E+03 energy without entropy= -0.665751526209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1564802E-01 (-0.1843025E-01) number of electron 560.0000028 magnetization augmentation part 34.6938407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 1.0458 free energy = -0.665767174230E+03 energy without entropy= -0.665767174230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1250765E-02 (-0.5734681E-03) number of electron 560.0000028 magnetization augmentation part 34.6901100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 1.0876 1.7786 free energy = -0.665765923465E+03 energy without entropy= -0.665765923465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3272837E-03 (-0.2347030E-03) number of electron 560.0000028 magnetization augmentation part 34.6894342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.2389 1.0018 1.0018 free energy = -0.665765596182E+03 energy without entropy= -0.665765596182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2611489E-04 (-0.4641910E-04) number of electron 560.0000028 magnetization augmentation part 34.6894342 magnetization free energy = -0.665765622297E+03 energy without entropy= -0.665765622297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5824 2 -39.1039 3 -38.1426 4 -38.9903 5 -38.5824 6 -39.1039 7 -38.9903 8 -38.1426 9 -42.3795 10 -42.6464 11 -44.5519 12 -43.3927 13 -43.8544 14 -43.8544 15 -43.3927 16 -44.5519 17 -97.6455 18 -98.4334 19 -98.2246 20 -98.9427 21 -98.4334 22 -97.6455 23 -98.9428 24 -98.2246 25 -97.7506 26 -97.0410 27 -97.3747 28 -96.7616 29 -97.7506 30 -97.0410 31 -96.7616 32 -97.3747 33 -77.5429 34 -78.8665 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0.354212 -0.133595 0.022639 7.54675 2.00354 3.73299 0.026217 -0.019086 0.004812 7.62942 14.16729 4.36553 0.009915 0.109877 0.000149 7.52324 3.29628 2.87047 -0.021313 0.004533 -0.162968 7.05364 13.23674 3.24187 0.139474 -0.059605 0.072318 5.72180 -0.03364 5.80648 -0.034795 -0.051282 0.012056 4.67333 0.27191 6.90693 -0.089315 -0.059119 0.028853 ----------------------------------------------------------------------------------- total drift: -0.000057 -0.000025 -0.000107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0978564009 eV energy without entropy= -675.0978564009 energy(sigma->0) = -675.09785640 d Force = 0.2834960E-01[ 0.102E-01, 0.464E-01] d Energy = 0.2839871E-01-0.491E-04 d Force = 0.4872648E+02[ 0.487E+02, 0.487E+02] d Ewald = 0.4872640E+02 0.862E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5983798E-03 (-0.5907748E-01) number of electron 560.0000032 magnetization augmentation part 34.6907185 magnetization free energy = -0.665766194562E+03 energy without entropy= -0.665766194562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1295704E-02 (-0.1501769E-02) number of electron 560.0000032 magnetization augmentation part 34.6916553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 1.0687 free energy = -0.665767490266E+03 energy without entropy= -0.665767490266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8387687E-04 (-0.4378147E-04) number of electron 560.0000032 magnetization augmentation part 34.6916553 magnetization free energy = -0.665767406389E+03 energy without entropy= -0.665767406389E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.018 -0.037 0.001 0.000 0.001 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251621 Edisp (eV): -9.33195 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 102214.22091101987.39061************ -571.03575 -169.20990 265.57657 Hartree111418.61899111165.98844************ -354.45202 -56.42448 278.85529 E(xc) -2505.81718 -2506.55319 -2506.38234 -0.52938 -1.88340 1.09275 Local ************************208931.54010 898.14917 135.21055 -558.91588 n-local -673.50278 -673.56782 -681.78025 -1.97102 7.62791 -4.08761 augment 154.79194 155.64890 162.58246 1.87110 5.21973 2.03833 Kinetic 10203.92026 10217.22713 10286.98783 28.62629 81.14240 14.69180 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.57213 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----------------------------------------------------------------------------------- total drift: -0.000055 -0.000030 -0.000094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0993581363 eV energy without entropy= -675.0993581363 energy(sigma->0) = -675.09935814 d Force = 0.1406488E-02[-0.889E-04, 0.290E-02] d Energy = 0.1501735E-02-0.952E-04 d Force = 0.1380236E+02[ 0.138E+02, 0.138E+02] d Ewald = 0.1380236E+02 0.269E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3550023E-01 (-0.8940474E+00) number of electron 560.0000051 magnetization augmentation part 34.6736827 magnetization free energy = -0.665802990499E+03 energy without entropy= -0.665802990499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1794756E-01 (-0.2101132E-01) number of electron 560.0000051 magnetization augmentation part 34.6827275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 0.9545 free energy = -0.665820938056E+03 energy without entropy= -0.665820938056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1259403E-02 (-0.6119635E-03) number of electron 560.0000051 magnetization augmentation part 34.6781216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 1.0305 1.8735 free energy = -0.665819678654E+03 energy without entropy= -0.665819678654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2919768E-03 (-0.4136036E-03) number of electron 560.0000051 magnetization augmentation part 34.6741155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.1834 0.8939 0.8939 free energy = -0.665819386677E+03 energy without entropy= -0.665819386677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1679044E-05 (-0.6963661E-04) number of electron 560.0000051 magnetization augmentation part 34.6741155 magnetization free energy = -0.665819384998E+03 energy without entropy= -0.665819384998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251610 Edisp (eV): -9.33243 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 102145.59328101923.96760************ -562.76003 -171.19800 264.96785 Hartree111354.82820111106.92987************ -351.43655 -59.13476 277.47119 E(xc) -2505.47892 -2506.24141 -2506.05025 -0.52621 -1.87491 1.10154 Local ************************208819.50223 887.70915 140.47280 -556.50674 n-local -673.44858 -673.37015 -681.52414 -1.81062 7.59799 -4.11168 augment 154.71075 155.63948 162.31776 1.81460 5.18589 2.02875 Kinetic 10202.83782 10217.08338 10282.98341 27.63401 80.60811 14.63974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.56450 -9.94721 -7.99019 -0.62200 0.11552 0.20662 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1518187327 eV energy without entropy= -675.1518187327 energy(sigma->0) = -675.15181873 d Force = 0.5211785E-01[ 0.416E-01, 0.626E-01] d Energy = 0.5246060E-01-0.343E-03 d Force = 0.7238291E+02[ 0.724E+02, 0.723E+02] d Ewald = 0.7238298E+02-0.707E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052461 1 .order -0.052118 -0.062586 -0.041650 (g-gl).g = 0.291E+00 g.g = 0.267E+00 gl.gl = 0.322E+00 g(Force) = 0.267E+00 g(Stress)= 0.000E+00 ortho =-0.139E-02 gamma = 0.90257 trial = 0.23575 opt step = 0.70474 (harmonic = 0.70474) maximal distance =0.04306505 next E = -675.192904 (d E = -0.09355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2770352E-01 (-0.3540331E+01) number of electron 560.0000041 magnetization augmentation part 34.6424939 magnetization free energy = -0.665791683158E+03 energy without entropy= -0.665791683158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7340691E-01 (-0.8539108E-01) number of electron 560.0000041 magnetization augmentation part 34.6630049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.665865090069E+03 energy without entropy= -0.665865090069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5021880E-02 (-0.2378974E-02) number of electron 560.0000041 magnetization augmentation part 34.6514083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 1.0215 1.8759 free energy = -0.665860068189E+03 energy without entropy= -0.665860068189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1286859E-02 (-0.1721144E-02) number of electron 560.0000041 magnetization augmentation part 34.6417540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.1766 0.8919 0.8919 free energy = -0.665858781330E+03 energy without entropy= -0.665858781330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9878839E-04 (-0.2962124E-03) number of electron 560.0000041 magnetization augmentation part 34.6455281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.5416 0.9585 0.9585 0.8457 free energy = -0.665858682541E+03 energy without entropy= -0.665858682541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5020263E-04 (-0.9935973E-04) number of electron 560.0000041 magnetization augmentation part 34.6455281 magnetization free energy = -0.665858732744E+03 energy without entropy= -0.665858732744E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5749 2 -39.0620 3 -38.1374 4 -38.9570 5 -38.5749 6 -39.0620 7 -38.9570 8 -38.1374 9 -42.3173 10 -42.6305 11 -44.5674 12 -43.4012 13 -43.8324 14 -43.8324 15 -43.4012 16 -44.5674 17 -97.6324 18 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0.014358 0.68030 2.24912 0.90064 0.124785 -0.034612 -0.035896 0.57648 13.36034 0.48770 -0.118433 -0.241547 0.099538 2.17079 1.71837 0.61306 0.029270 -0.021932 0.068691 1.92984 14.05346 0.25711 -0.100816 -0.058580 0.027052 7.55329 2.00171 3.73572 0.016432 -0.067500 0.005479 7.64091 14.17330 4.37593 -0.019385 -0.037440 -0.056568 7.52136 3.28980 2.86778 -0.016301 -0.000289 -0.129838 7.05819 13.24007 3.24781 0.155050 -0.042907 0.110545 5.71080 -0.04196 5.81503 -0.060747 -0.039950 0.050759 4.65965 0.26208 6.91894 -0.074156 -0.053005 -0.008233 ----------------------------------------------------------------------------------- total drift: -0.000030 -0.000041 0.000170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1922867488 eV energy without entropy= -675.1922867487 energy(sigma->0) = -675.19228675 d Force = 0.3923650E-01[-0.438E-02, 0.829E-01] d Energy = 0.4046802E-01-0.123E-02 d Force = 0.1442628E+03[ 0.144E+03, 0.144E+03] d Ewald = 0.1442634E+03-0.637E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2539836E-01 (-0.1266880E+01) number of electron 560.0000019 magnetization augmentation part 34.6455105 magnetization free energy = -0.665884080897E+03 energy without entropy= -0.665884080897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2679200E-01 (-0.3126279E-01) number of electron 560.0000019 magnetization augmentation part 34.6425711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 1.0077 free energy = -0.665910872898E+03 energy without entropy= -0.665910872898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2026943E-02 (-0.9198807E-03) number of electron 560.0000019 magnetization augmentation part 34.6443987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 1.0580 1.7355 free energy = -0.665908845955E+03 energy without entropy= -0.665908845955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7240716E-03 (-0.4805784E-03) number of electron 560.0000019 magnetization augmentation part 34.6456428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.1277 0.9556 0.9556 free energy = -0.665908121883E+03 energy without entropy= -0.665908121883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7660041E-05 (-0.8759262E-04) number of electron 560.0000019 magnetization augmentation part 34.6456428 magnetization free energy = -0.665908114223E+03 energy without entropy= -0.665908114223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5788 2 -39.0583 3 -38.1661 4 -38.9627 5 -38.5788 6 -39.0583 7 -38.9627 8 -38.1661 9 -42.3615 10 -42.6164 11 -44.5751 12 -43.4134 13 -43.8213 14 -43.8213 15 -43.4134 16 -44.5751 17 -97.6297 18 -98.4171 19 -98.2339 20 -98.9037 21 -98.4171 22 -97.6297 23 -98.9038 24 -98.2339 25 -97.7401 26 -97.0352 27 -97.3808 28 -96.7343 29 -97.7401 30 -97.0352 31 -96.7343 32 -97.3808 33 -77.5910 34 -78.8258 35 -77.4589 36 -77.9763 37 -77.0489 38 -78.3121 39 -77.1095 40 -77.7049 41 -78.0965 42 -78.4966 43 -78.1465 44 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-0.032726 -0.025774 -0.071948 7.52043 3.28760 2.86456 0.012435 -0.033483 -0.007907 7.06239 13.24045 3.25171 0.075261 -0.022221 -0.015561 5.70605 -0.04550 5.81877 -0.049890 -0.023077 0.004952 4.65369 0.25782 6.92294 -0.017308 -0.083872 -0.028385 ----------------------------------------------------------------------------------- total drift: -0.000030 -0.000029 0.000268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2406311803 eV energy without entropy= -675.2406311803 energy(sigma->0) = -675.24063118 d Force = 0.4789392E-01[ 0.267E-01, 0.691E-01] d Energy = 0.4834443E-01-0.451E-03 d Force = 0.6934740E+02[ 0.694E+02, 0.693E+02] d Ewald = 0.6934772E+02-0.311E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048344 1 .order -0.047894 -0.069080 -0.026708 (g-gl).g = 0.214E+00 g.g = 0.217E+00 gl.gl = 0.267E+00 g(Force) = 0.217E+00 g(Stress)= 0.000E+00 ortho =-0.935E-02 gamma = 0.80217 trial = 0.32955 opt step = 0.51832 (harmonic = 0.53726) maximal distance =0.02674063 next E = -675.248365 (d E = -0.05608) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4272697E-03 (-0.4147612E+00) number of electron 559.9999994 magnetization augmentation part 34.6436390 magnetization free energy = -0.665908549153E+03 energy without entropy= -0.665908549153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8751717E-02 (-0.1029119E-01) number of electron 559.9999994 magnetization augmentation part 34.6414535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 1.0133 free energy = -0.665917300870E+03 energy without entropy= -0.665917300870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7112734E-03 (-0.2944734E-03) number of electron 559.9999994 magnetization augmentation part 34.6428607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 1.0454 1.8045 free energy = -0.665916589596E+03 energy without entropy= -0.665916589596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2370344E-03 (-0.1748716E-03) number of electron 559.9999994 magnetization augmentation part 34.6437780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.1621 0.9596 0.9596 free energy = -0.665916352562E+03 energy without entropy= -0.665916352562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1520632E-04 (-0.3368512E-04) number of electron 559.9999994 magnetization augmentation part 34.6437780 magnetization free energy = -0.665916367768E+03 energy without entropy= -0.665916367768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5827 2 -39.0574 3 -38.1903 4 -38.9681 5 -38.5827 6 -39.0574 7 -38.9681 8 -38.1903 9 -42.3964 10 -42.6065 11 -44.5768 12 -43.4227 13 -43.8136 14 -43.8136 15 -43.4227 16 -44.5768 17 -97.6333 18 -98.4091 19 -98.2291 20 -98.8967 21 -98.4091 22 -97.6333 23 -98.8967 24 -98.2291 25 -97.7434 26 -97.0399 27 -97.3969 28 -96.7397 29 -97.7434 30 -97.0399 31 -96.7397 32 -97.3969 33 -77.5961 34 -78.8165 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0.022638 7.55725 1.99899 3.73732 0.032490 0.056605 0.019984 7.64661 14.17582 4.38009 -0.040447 -0.018532 -0.081102 7.51990 3.28634 2.86272 0.029200 -0.051928 0.060796 7.06480 13.24067 3.25394 0.027426 -0.010292 -0.092568 5.70332 -0.04752 5.82091 -0.043544 -0.014046 -0.020076 4.65028 0.25538 6.92523 0.017822 -0.102047 -0.039435 ----------------------------------------------------------------------------------- total drift: -0.000033 -0.000015 0.000328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2483096178 eV energy without entropy= -675.2483096178 energy(sigma->0) = -675.24830962 d Force = 0.7841791E-02[ 0.385E-03, 0.153E-01] d Energy = 0.7678437E-02 0.163E-03 d Force = 0.3975157E+02[ 0.398E+02, 0.397E+02] d Ewald = 0.3975162E+02-0.577E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3444369E-01 (-0.1316573E+01) number of electron 559.9999958 magnetization augmentation part 34.6749897 magnetization free energy = -0.665950796248E+03 energy without entropy= -0.665950796248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2937588E-01 (-0.3531183E-01) number of electron 559.9999958 magnetization augmentation part 34.6617152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 0.9885 free energy = -0.665980172124E+03 energy without entropy= -0.665980172124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2460804E-02 (-0.1101506E-02) number of electron 559.9999958 magnetization augmentation part 34.6661055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 1.0387 1.8300 free energy = -0.665977711320E+03 energy without entropy= -0.665977711320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3136019E-03 (-0.7817568E-03) number of electron 559.9999958 magnetization augmentation part 34.6712356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.1621 0.9613 0.9613 free energy = -0.665977397718E+03 energy without entropy= -0.665977397718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9227329E-04 (-0.1482279E-03) number of electron 559.9999958 magnetization augmentation part 34.6687962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 2.5424 1.0608 1.0608 0.8005 free energy = -0.665977305445E+03 energy without entropy= -0.665977305445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4016293E-04 (-0.3604841E-04) number of electron 559.9999958 magnetization augmentation part 34.6687962 magnetization free energy = -0.665977345607E+03 energy without entropy= -0.665977345607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251598 Edisp (eV): -9.32559 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 101836.61797101602.11997************ -543.90950 -188.02933 259.08188 Hartree111050.49351110822.56640************ -343.31649 -74.08272 272.89974 E(xc) -2505.00605 -2505.88782 -2505.58716 -0.51763 -1.84035 1.16854 Local ************************208203.47369 862.98714 174.16875 -543.30629 n-local -673.24932 -673.63462 -680.24867 -1.44143 7.27456 -4.81831 augment 154.85248 156.16484 161.76852 1.59341 5.01538 1.87294 Kinetic 10202.18948 10223.48202 10270.94996 24.40807 78.72812 13.29706 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.54630 -10.02821 -7.90775 -0.68291 0.10764 0.22344 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3029337800 eV energy without entropy= -675.3029337800 energy(sigma->0) = -675.30293378 d Force = 0.5414826E-01[ 0.372E-01, 0.711E-01] d Energy = 0.5462416E-01-0.476E-03 d Force = 0.4780268E+02[ 0.478E+02, 0.478E+02] d Ewald = 0.4780249E+02 0.184E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054624 1 .order -0.054148 -0.071133 -0.037164 (g-gl).g = 0.178E+00 g.g = 0.192E+00 gl.gl = 0.217E+00 g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho = 0.204E-02 gamma = 0.82011 trial = 0.36730 opt step = 0.71280 (harmonic = 0.76916) maximal distance =0.03393817 next E = -675.320808 (d E = -0.07250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3389088E-02 (-0.1166981E+01) number of electron 559.9999937 magnetization augmentation part 34.6973394 magnetization free energy = -0.665980694533E+03 energy without entropy= -0.665980694533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2598150E-01 (-0.3124678E-01) number of electron 559.9999937 magnetization augmentation part 34.6846945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 1.0020 free energy = -0.666006676029E+03 energy without entropy= -0.666006676029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2216561E-02 (-0.9844077E-03) number of electron 559.9999937 magnetization augmentation part 34.6891237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 1.0335 1.8621 free energy = -0.666004459468E+03 energy without entropy= -0.666004459468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2977493E-03 (-0.6822279E-03) number of electron 559.9999937 magnetization augmentation part 34.6938904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 2.1964 0.9596 0.9596 free energy = -0.666004161719E+03 energy without entropy= -0.666004161719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8665252E-04 (-0.1295129E-03) number of electron 559.9999937 magnetization augmentation part 34.6916303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.5528 1.0617 1.0617 0.8003 free energy = -0.666004075066E+03 energy without entropy= -0.666004075066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3180347E-04 (-0.3099648E-04) number of electron 559.9999937 magnetization augmentation part 34.6916303 magnetization free energy = -0.666004106870E+03 energy without entropy= -0.666004106870E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5807 2 -39.0531 3 -38.2083 4 -38.9259 5 -38.5807 6 -39.0531 7 -38.9259 8 -38.2083 9 -42.4325 10 -42.5894 11 -44.5792 12 -43.4196 13 -43.8684 14 -43.8684 15 -43.4196 16 -44.5792 17 -97.6049 18 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0.2028508E-01[ 0.561E-02, 0.350E-01] d Energy = 0.2080614E-01-0.521E-03 d Force = 0.4494753E+02[ 0.449E+02, 0.450E+02] d Ewald = 0.4494739E+02 0.149E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2809534E-01 (-0.1805409E+01) number of electron 559.9999942 magnetization augmentation part 34.6946720 magnetization free energy = -0.666032170403E+03 energy without entropy= -0.666032170403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4096030E-01 (-0.4849303E-01) number of electron 559.9999942 magnetization augmentation part 34.6984795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.666073130706E+03 energy without entropy= -0.666073130706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3025265E-02 (-0.1357875E-02) number of electron 559.9999942 magnetization augmentation part 34.6944744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 1.0619 1.5216 free energy = -0.666070105441E+03 energy without entropy= -0.666070105441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7305913E-03 (-0.9570513E-03) number of electron 559.9999942 magnetization augmentation part 34.6926687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 1.8192 0.9859 0.9859 free energy = -0.666069374850E+03 energy without entropy= -0.666069374850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4454614E-04 (-0.1830500E-03) number of electron 559.9999942 magnetization augmentation part 34.6929298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.3071 1.0206 1.0206 0.8437 free energy = -0.666069330304E+03 energy without entropy= -0.666069330304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5534194E-04 (-0.3122732E-04) number of electron 559.9999942 magnetization augmentation part 34.6929298 magnetization free energy = -0.666069385646E+03 energy without entropy= -0.666069385646E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5817 2 -39.0537 3 -38.2039 4 -38.9313 5 -38.5817 6 -39.0537 7 -38.9313 8 -38.2039 9 -42.4093 10 -42.6279 11 -44.5596 12 -43.4042 13 -43.8806 14 -43.8806 15 -43.4042 16 -44.5596 17 -97.5894 18 -98.3787 19 -98.1850 20 -98.8887 21 -98.3787 22 -97.5894 23 -98.8888 24 -98.1850 25 -97.7367 26 -97.0696 27 -97.4059 28 -96.7062 29 -97.7367 30 -97.0696 31 -96.7062 32 -97.4059 33 -77.5113 34 -78.7972 35 -77.4233 36 -77.9615 37 -77.0015 38 -78.2857 39 -77.1176 40 -77.6567 41 -78.1204 42 -78.5138 43 -78.1516 44 -78.4451 45 -77.4023 46 -78.1972 47 -77.6504 48 -78.2681 49 -79.7437 50 -77.8093 51 -78.7772 52 -78.7555 53 -79.4008 54 -77.3660 55 -77.2699 56 -79.8157 57 -78.6167 58 -79.1420 59 -77.9121 60 -78.7972 61 -77.5113 62 -77.9615 63 -77.4233 64 -78.2857 65 -77.0015 66 -77.6567 67 -77.1176 68 -78.5138 69 -78.1204 70 -78.4451 71 -78.1516 72 -78.1972 73 -77.4023 74 -78.2681 75 -77.6504 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309 3.3320 0.00000 310 3.3929 0.00000 311 3.4362 0.00000 312 3.4854 0.00000 313 3.5101 0.00000 314 3.5307 0.00000 315 3.5878 0.00000 316 3.6048 0.00000 317 3.6335 0.00000 318 3.6969 0.00000 319 3.7303 0.00000 320 3.8170 0.00000 321 3.8427 0.00000 322 3.8549 0.00000 323 3.8835 0.00000 324 3.9069 0.00000 325 3.9416 0.00000 326 3.9868 0.00000 327 4.0197 0.00000 328 4.0366 0.00000 329 4.0482 0.00000 330 4.0744 0.00000 331 4.0936 0.00000 332 4.1287 0.00000 333 4.1758 0.00000 334 4.1802 0.00000 335 4.2449 0.00000 336 4.2713 0.00000 337 4.2779 0.00000 338 4.3241 0.00000 339 4.3442 0.00000 340 4.3541 0.00000 341 4.3775 0.00000 342 4.4703 0.00000 343 4.4710 0.00000 344 4.4897 0.00000 345 4.4990 0.00000 346 4.5176 0.00000 347 4.5482 0.00000 348 4.5963 0.00000 349 4.6147 0.00000 350 4.6381 0.00000 351 4.6546 0.00000 352 4.6815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7821 2.00000 2 -31.7821 2.00000 3 -31.6692 2.00000 4 -31.6589 2.00000 5 -31.3178 2.00000 6 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0.020739 0.143611 -0.064561 4.31898 13.44698 3.38916 -0.058183 -0.015962 0.147890 7.61968 -0.06120 0.80769 -0.006563 -0.031815 0.033578 5.69216 0.64908 9.77205 -0.092594 0.189433 0.063222 1.01604 2.94736 4.19660 0.003827 -0.015286 0.032035 0.86865 13.24262 4.12303 0.002022 0.080090 -0.044554 6.00463 6.56424 0.22080 -0.041198 0.063904 -0.005230 6.21860 9.67047 0.29323 -0.043947 0.157368 -0.043503 1.51329 2.38287 0.36458 0.009654 -0.024489 0.003840 0.97156 14.21516 0.28337 0.112285 0.147140 -0.007243 7.69037 2.97599 3.76945 0.012145 0.068710 0.033083 7.55238 13.24173 4.14147 -0.015507 0.007994 -0.009522 5.47542 -0.23848 6.77384 0.028014 0.036156 0.026645 0.08653 8.30040 8.47203 -0.001161 -0.079401 0.030383 0.32672 7.56131 9.82998 0.019993 0.091884 0.028802 2.03592 7.62994 0.84605 0.003159 -0.006382 0.145561 2.93205 8.20687 -0.26398 -0.029567 0.044901 -0.132507 6.96339 10.50912 5.09038 -0.033623 -0.018036 0.016782 6.78320 5.47430 5.06199 -0.002572 0.018784 -0.017569 7.81702 10.06165 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-0.17907 10.22471 0.029567 -0.044901 0.132507 1.61841 2.55350 4.89873 0.002572 -0.018784 0.017569 1.43822 13.57428 4.87034 0.033623 0.018036 -0.016782 0.69273 2.16042 3.68621 -0.002765 -0.053954 0.002294 0.58458 14.02175 3.59093 0.015932 -0.007511 0.032667 5.50574 6.14997 0.95049 0.000313 0.074896 -0.028207 5.49438 9.04776 0.50392 0.163438 -0.054417 -0.054654 6.91457 6.23442 0.35890 0.076302 0.134825 0.109111 7.01617 9.10881 0.19518 0.032481 -0.066937 0.059758 0.70225 2.22097 0.89120 0.080556 -0.010223 -0.038935 0.56436 13.35956 0.50678 -0.093759 -0.182573 0.071992 2.19612 1.70878 0.62800 0.059793 0.042666 0.035805 1.92716 14.02462 0.26150 -0.042925 -0.062714 0.022784 7.56630 1.99921 3.74138 0.000595 -0.056284 -0.003789 7.65354 14.18185 4.38210 -0.049311 -0.033082 -0.066203 7.51893 3.27757 2.85578 0.000285 -0.010324 -0.064424 7.07775 13.24126 3.25769 0.045331 -0.017682 -0.005044 5.68695 -0.05856 5.83187 -0.029265 -0.027714 0.042821 4.63382 0.23746 6.93361 -0.033982 -0.061534 -0.015332 ----------------------------------------------------------------------------------- total drift: -0.000032 0.000010 0.000376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3845926541 eV energy without entropy= -675.3845926541 energy(sigma->0) = -675.38459265 d Force = 0.6025683E-01[ 0.374E-01, 0.831E-01] d Energy = 0.6085273E-01-0.596E-03 d Force = 0.8576472E+02[ 0.858E+02, 0.857E+02] d Ewald = 0.8576490E+02-0.172E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.060853 1 .order -0.060257 -0.083139 -0.037375 (g-gl).g = 0.172E+00 g.g = 0.182E+00 gl.gl = 0.192E+00 g(Force) = 0.182E+00 g(Stress)= 0.000E+00 ortho = 0.162E-01 gamma = 0.89678 trial = 0.42221 opt step = 0.72616 (harmonic = 0.76701) maximal distance =0.03246865 next E = -675.398269 (d E = -0.07453) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1243562E-03 (-0.9366881E+00) number of electron 559.9999947 magnetization augmentation part 34.6951368 magnetization free energy = -0.666069205948E+03 energy without entropy= -0.666069205948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2138630E-01 (-0.2534109E-01) number of electron 559.9999946 magnetization augmentation part 34.6977509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.666090592248E+03 energy without entropy= -0.666090592248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1664987E-02 (-0.6943865E-03) number of electron 559.9999946 magnetization augmentation part 34.6952164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 1.0536 1.5410 free energy = -0.666088927261E+03 energy without entropy= -0.666088927261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3361892E-03 (-0.4815994E-03) number of electron 559.9999946 magnetization augmentation part 34.6939175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 1.8329 1.0053 1.0053 free energy = -0.666088591072E+03 energy without entropy= -0.666088591072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7641509E-05 (-0.9461496E-04) number of electron 559.9999946 magnetization augmentation part 34.6939175 magnetization free energy = -0.666088583430E+03 energy without entropy= -0.666088583430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5828 2 -39.0551 3 -38.2001 4 -38.9378 5 -38.5828 6 -39.0551 7 -38.9378 8 -38.2001 9 -42.3903 10 -42.6578 11 -44.5462 12 -43.3936 13 -43.8896 14 -43.8896 15 -43.3936 16 -44.5462 17 -97.5771 18 -98.3822 19 -98.1917 20 -98.8894 21 -98.3822 22 -97.5771 23 -98.8894 24 -98.1917 25 -97.7353 26 -97.0769 27 -97.4058 28 -96.7054 29 -97.7353 30 -97.0769 31 -96.7054 32 -97.4058 33 -77.5192 34 -78.7791 35 -77.4149 36 -77.9747 37 -76.9731 38 -78.2765 39 -77.1477 40 -77.6405 41 -78.1446 42 -78.5017 43 -78.1517 44 -78.4534 45 -77.3574 46 -78.2199 47 -77.6375 48 -78.2962 49 -79.7562 50 -77.8117 51 -78.7739 52 -78.7797 53 -79.3877 54 -77.3684 55 -77.2693 56 -79.8011 57 -78.6023 58 -79.1589 59 -77.9087 60 -78.7791 61 -77.5192 62 -77.9748 63 -77.4149 64 -78.2765 65 -76.9731 66 -77.6405 67 -77.1477 68 -78.5017 69 -78.1446 70 -78.4534 71 -78.1517 72 -78.2199 73 -77.3574 74 -78.2962 75 -77.6375 76 -79.7562 77 -77.8117 78 -78.7797 79 -78.7739 80 -77.3684 81 -79.3877 82 -79.8011 83 -77.2693 84 -79.1589 85 -78.6023 86 -77.9087 87 -42.7281 88 -43.6767 89 -41.5695 90 -41.9696 91 -42.1903 92 -41.9467 93 -42.3437 94 -42.2490 95 -42.9428 96 -41.3154 97 -42.8230 98 -41.2402 99 -41.1869 100 -43.3477 101 -41.2832 102 -42.8499 103 -42.5155 104 -42.6627 105 -41.6148 106 -42.7054 107 -41.8919 108 -41.7430 109 -42.7280 110 -43.6767 111 -41.5695 112 -41.9696 113 -41.9467 114 -42.1903 115 -42.2489 116 -42.3437 117 -41.3153 118 -42.9428 119 -41.2403 120 -42.8230 121 -43.3477 122 -41.1869 123 -42.8499 124 -41.2832 125 -42.6628 126 -42.5155 127 -42.7053 128 -41.6148 129 -41.8918 130 -41.7431 E-fermi : -3.2239 XC(G=0): -4.2420 alpha+bet : -3.3226 Fermi energy: -3.2239404183 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7836 2.00000 2 -31.7836 2.00000 3 -31.6751 2.00000 4 -31.6652 2.00000 5 -31.3188 2.00000 6 -31.3188 2.00000 7 -30.9308 2.00000 8 -30.9281 2.00000 9 -27.2712 2.00000 10 -27.2707 2.00000 11 -26.8382 2.00000 12 -26.8355 2.00000 13 -26.6824 2.00000 14 -26.6821 2.00000 15 -26.0057 2.00000 16 -26.0038 2.00000 17 -24.3960 2.00000 18 -24.3959 2.00000 19 -24.3304 2.00000 20 -24.3304 2.00000 21 -24.0118 2.00000 22 -24.0118 2.00000 23 -23.8896 2.00000 24 -23.8469 2.00000 25 -23.5129 2.00000 26 -23.4330 2.00000 27 -23.4253 2.00000 28 -23.4200 2.00000 29 -23.3112 2.00000 30 -23.2953 2.00000 31 -23.2945 2.00000 32 -23.2625 2.00000 33 -23.1222 2.00000 34 -23.1213 2.00000 35 -22.8188 2.00000 36 -22.8140 2.00000 37 -22.7850 2.00000 38 -22.7830 2.00000 39 -22.6583 2.00000 40 -22.6581 2.00000 41 -22.6183 2.00000 42 -22.6173 2.00000 43 -22.5982 2.00000 44 -22.5974 2.00000 45 -22.5387 2.00000 46 -22.5367 2.00000 47 -22.4365 2.00000 48 -22.4360 2.00000 49 -22.4301 2.00000 50 -22.4291 2.00000 51 -22.3227 2.00000 52 -22.3207 2.00000 53 -22.0535 2.00000 54 -22.0534 2.00000 55 -21.9710 2.00000 56 -21.9708 2.00000 57 -21.9316 2.00000 58 -21.9315 2.00000 59 -21.7641 2.00000 60 -21.7635 2.00000 61 -21.6842 2.00000 62 -21.6842 2.00000 63 -17.4296 2.00000 64 -17.4290 2.00000 65 -17.1026 2.00000 66 -17.1025 2.00000 67 -16.6710 2.00000 68 -16.6707 2.00000 69 -16.3639 2.00000 70 -16.3575 2.00000 71 -15.3384 2.00000 72 -15.3357 2.00000 73 -15.2834 2.00000 74 -15.2542 2.00000 75 -15.2480 2.00000 76 -15.2472 2.00000 77 -15.2434 2.00000 78 -15.2189 2.00000 79 -15.1928 2.00000 80 -15.1602 2.00000 81 -15.1451 2.00000 82 -15.1193 2.00000 83 -14.8680 2.00000 84 -14.8680 2.00000 85 -14.8230 2.00000 86 -14.8221 2.00000 87 -14.7946 2.00000 88 -14.7930 2.00000 89 -14.4836 2.00000 90 -14.4727 2.00000 91 -14.4560 2.00000 92 -14.4538 2.00000 93 -14.4420 2.00000 94 -14.4093 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143 -9.3253 2.00000 144 -9.2828 2.00000 145 -9.2646 2.00000 146 -9.2452 2.00000 147 -9.1811 2.00000 148 -9.1699 2.00000 149 -9.0495 2.00000 150 -9.0360 2.00000 151 -9.0103 2.00000 152 -8.8791 2.00000 153 -8.8672 2.00000 154 -8.8505 2.00000 155 -8.7403 2.00000 156 -8.6656 2.00000 157 -8.5753 2.00000 158 -8.4047 2.00000 159 -8.3365 2.00000 160 -8.2625 2.00000 161 -8.1721 2.00000 162 -7.9853 2.00000 163 -7.9522 2.00000 164 -7.9314 2.00000 165 -7.5744 2.00000 166 -7.5554 2.00000 167 -7.2670 2.00000 168 -7.2434 2.00000 169 -7.2122 2.00000 170 -7.1694 2.00000 171 -7.1435 2.00000 172 -7.1227 2.00000 173 -7.0794 2.00000 174 -7.0349 2.00000 175 -7.0178 2.00000 176 -6.9987 2.00000 177 -6.9270 2.00000 178 -6.8744 2.00000 179 -6.8160 2.00000 180 -6.8125 2.00000 181 -6.7774 2.00000 182 -6.7767 2.00000 183 -6.7033 2.00000 184 -6.6825 2.00000 185 -6.6520 2.00000 186 -6.6222 2.00000 187 -6.5989 2.00000 188 -6.5893 2.00000 189 -6.5840 2.00000 190 -6.5543 2.00000 191 -6.5381 2.00000 192 -6.5321 2.00000 193 -6.5064 2.00000 194 -6.4993 2.00000 195 -6.4731 2.00000 196 -6.4020 2.00000 197 -6.3933 2.00000 198 -6.3690 2.00000 199 -6.3367 2.00000 200 -6.3355 2.00000 201 -6.3235 2.00000 202 -6.2476 2.00000 203 -6.1948 2.00000 204 -6.1882 2.00000 205 -6.1756 2.00000 206 -6.1335 2.00000 207 -6.0891 2.00000 208 -6.0588 2.00000 209 -6.0556 2.00000 210 -6.0190 2.00000 211 -5.9860 2.00000 212 -5.9751 2.00000 213 -5.9561 2.00000 214 -5.8879 2.00000 215 -5.8411 2.00000 216 -5.8103 2.00000 217 -5.7698 2.00000 218 -5.7272 2.00000 219 -5.7256 2.00000 220 -5.6679 2.00000 221 -5.5887 2.00000 222 -5.5834 2.00000 223 -5.5421 2.00000 224 -5.5070 2.00000 225 -5.5060 2.00000 226 -5.4456 2.00000 227 -5.4115 2.00000 228 -5.3659 2.00000 229 -5.3613 2.00000 230 -5.3303 2.00000 231 -5.3112 2.00000 232 -5.2742 2.00000 233 -5.2184 2.00000 234 -5.1808 2.00000 235 -5.1362 2.00000 236 -5.1267 2.00000 237 -5.0247 2.00000 238 -5.0096 2.00000 239 -4.9450 2.00000 240 -4.9431 2.00000 241 -4.9157 2.00000 242 -4.9014 2.00000 243 -4.8840 2.00000 244 -4.8700 2.00000 245 -4.8587 2.00000 246 -4.8334 2.00000 247 -4.7734 2.00000 248 -4.7729 2.00000 249 -4.6814 2.00000 250 -4.6782 2.00000 251 -4.5964 2.00000 252 -4.5941 2.00000 253 -4.5413 2.00000 254 -4.5343 2.00000 255 -4.5145 2.00000 256 -4.5110 2.00000 257 -4.4906 2.00000 258 -4.4718 2.00000 259 -4.4461 2.00000 260 -4.4412 2.00000 261 -4.3991 2.00000 262 -4.3770 2.00000 263 -4.3510 2.00000 264 -4.3418 2.00000 265 -4.3175 2.00000 266 -4.3103 2.00000 267 -4.2857 2.00000 268 -4.2826 2.00000 269 -4.1051 2.00000 270 -4.0979 2.00000 271 -4.0423 2.00000 272 -4.0413 2.00000 273 -3.9463 2.00000 274 -3.9440 2.00000 275 -3.8033 2.00000 276 -3.7839 2.00000 277 -3.7378 2.00000 278 -3.7343 2.00000 279 -3.5591 2.00000 280 -3.5477 2.00000 281 0.3129 0.00000 282 0.4637 0.00000 283 1.1258 0.00000 284 1.1263 0.00000 285 1.4256 0.00000 286 1.5252 0.00000 287 1.8970 0.00000 288 2.2566 0.00000 289 2.3108 0.00000 290 2.3608 0.00000 291 2.3722 0.00000 292 2.4805 0.00000 293 2.6231 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----------------------------------------------------------------------------------------------- -.154E-04 -.197E-04 0.303E-03 -.995E-13 -.426E-13 0.881E-12 -.533E-14 0.755E-14 0.506E-13 -.232E-05 -.678E-06 0.114E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22314 8.02546 3.56616 0.022025 -0.001087 -0.036926 5.24227 8.20605 6.18922 -0.037057 -0.041049 0.000919 5.61157 12.98788 6.29784 0.009037 0.006144 0.022963 5.60204 2.89589 5.66021 -0.008240 -0.031814 0.012954 0.17846 0.00234 6.39456 -0.022025 0.001087 0.036926 3.15933 -0.17825 3.77151 0.037057 0.041049 -0.000919 2.79956 5.13191 4.30052 0.008240 0.031814 -0.012954 2.79003 11.09552 3.66288 -0.009037 -0.006144 -0.022963 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 2.12852 4.25604 0.75566 0.016902 -0.099989 -0.027064 1.70003 12.86716 8.43543 0.045039 0.059325 0.054964 5.75299 0.25822 1.49320 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3.49749 0.003045 -0.042591 -0.073260 4.32891 11.74882 8.74120 0.198850 0.141058 0.144222 4.39393 4.23873 8.99736 0.091118 0.065674 -0.129309 9.42238 12.23031 8.50979 0.099245 0.052871 0.076786 8.69295 4.01460 8.45647 -0.008132 0.195140 0.023723 7.16668 13.17708 8.45923 0.104168 0.032226 0.034176 6.96539 2.38690 8.08166 -0.016954 0.083647 -0.044149 9.16242 14.62513 8.56810 0.186339 0.322855 0.161606 9.24530 1.62608 8.58063 -0.034569 0.150044 -0.060879 3.86330 9.33643 8.60740 -0.025043 -0.298935 0.155023 4.58353 6.67094 8.57664 -0.128707 0.031135 -0.014280 2.16414 10.96573 8.06663 -0.171208 -0.019100 -0.017567 2.45365 5.63948 8.43789 0.078455 -0.000082 -0.017695 8.66315 13.42661 6.52612 0.031102 0.062100 0.091075 8.70752 2.60178 6.42748 0.092449 0.027815 -0.207708 4.08298 10.63501 6.57260 0.025823 -0.007649 -0.099289 4.18042 5.12445 6.73449 -0.006837 -0.161275 -0.124449 0.78411 8.08912 9.15794 -0.051571 0.062911 -0.110721 2.70752 7.37414 0.18897 0.119522 -0.290095 -0.068517 7.53445 10.83996 5.83741 0.009008 -0.103337 0.079785 7.38595 5.08459 5.76277 0.025482 -0.105741 -0.023452 2.18107 14.41583 9.67309 0.253300 -0.243945 0.001528 2.39207 1.45644 9.73911 0.217946 -0.103425 0.004335 7.43144 9.87166 9.67469 -0.308088 -0.307855 0.064511 6.88426 5.64875 9.59871 0.027820 0.019094 -0.022100 0.84949 10.84256 5.81497 0.059121 -0.143659 0.089749 0.71068 5.05317 6.19348 -0.036654 -0.186454 -0.049340 2.92451 8.26252 3.18132 0.013970 -0.037201 -0.053642 4.00767 3.78907 0.96337 -0.091118 -0.065674 0.129309 4.07269 12.33458 1.21953 -0.198850 -0.141058 -0.144222 9.31049 4.01320 1.50426 0.008132 -0.195140 -0.023723 8.58105 11.85309 1.45093 -0.099245 -0.052871 -0.076786 1.43621 5.64090 1.87906 0.016954 -0.083647 0.044149 1.23492 10.90632 1.50150 -0.104168 -0.032226 -0.034176 8.75813 6.40172 1.38009 0.034569 -0.150044 0.060879 8.84102 9.45827 1.39263 -0.186339 -0.322855 -0.161606 3.81807 1.35686 1.38409 0.128707 -0.031135 0.014280 4.53830 14.74697 1.35333 0.025043 0.298935 -0.155023 5.94795 2.38832 1.52283 -0.078455 0.000082 0.017695 6.23747 13.11767 1.89409 0.171208 0.019100 0.017567 9.29591 5.42602 3.53325 -0.092449 -0.027815 0.207708 9.34028 10.65679 3.43461 -0.031102 -0.062100 -0.091075 4.22118 2.90335 3.22623 0.006837 0.161275 0.124449 4.31862 13.44839 3.38812 -0.025823 0.007649 0.099289 7.61749 -0.06132 0.80278 0.051571 -0.062911 0.110721 5.69408 0.65366 9.77175 -0.119522 0.290095 0.068517 1.01565 2.94321 4.19796 -0.025482 0.105741 0.023452 0.86715 13.24344 4.12332 -0.009008 0.103337 -0.079785 6.00953 6.57136 0.22162 -0.217946 0.103425 -0.004335 6.22053 9.66757 0.28764 -0.253300 0.243945 -0.001528 1.51735 2.37905 0.36201 -0.027820 -0.019094 0.022100 0.97016 14.21174 0.28604 0.308088 0.307855 -0.064511 7.69092 2.97463 3.76724 0.036654 0.186454 0.049340 7.55212 13.24084 4.14576 -0.059121 0.143659 -0.089749 5.47709 -0.23472 6.77940 -0.013970 0.037201 0.053642 0.08728 8.29634 8.47444 0.038207 -0.087592 0.072456 0.32886 7.56661 9.83797 0.006281 0.074794 0.052157 2.04279 7.62979 0.85160 -0.040262 0.008321 0.187805 2.92801 8.19738 -0.26988 -0.010969 0.119854 -0.172013 6.96151 10.50929 5.09339 -0.039119 -0.027053 -0.003661 6.78323 5.47392 5.06221 -0.053401 0.063839 -0.076002 7.81696 10.05998 6.37076 -0.024825 0.038245 -0.054024 7.70839 5.86945 6.27230 0.028426 0.128500 0.043532 2.90593 15.04287 9.47040 -0.215339 0.005743 0.063109 2.89759 1.87178 9.01380 -0.016288 -0.088316 0.053690 1.38544 14.97297 9.76787 -0.204238 0.183046 -0.035037 1.48607 1.78459 9.59473 -0.229561 -0.080427 -0.130881 7.83861 10.72233 9.45088 0.180183 0.368953 -0.119206 7.69493 5.81171 9.07111 -0.088851 0.003764 0.055218 6.47403 10.06457 9.69821 0.155249 0.041690 -0.025411 6.20074 6.32028 9.32946 -0.077513 -0.047618 -0.029167 0.74670 9.89879 5.57856 0.057487 0.149655 0.079189 0.83281 6.02763 6.21823 0.016736 0.167271 0.014313 1.32057 10.84195 6.70303 -0.072661 0.034254 -0.060324 0.88290 4.75246 7.10734 0.000150 0.015785 0.060748 2.71928 8.08944 4.12524 0.009869 0.024856 -0.011371 3.77248 7.79528 3.02521 0.009077 0.073791 0.012120 8.31433 -0.26854 1.48629 -0.038207 0.087592 -0.072456 8.07274 0.46119 0.12275 -0.006281 -0.074794 -0.052157 6.35881 0.39801 9.10912 0.040262 -0.008321 -0.187805 5.47359 -0.16958 10.23060 0.010969 -0.119854 0.172013 1.61837 2.55388 4.89851 0.053401 -0.063839 0.076002 1.44009 13.57411 4.86733 0.039119 0.027053 0.003661 0.69322 2.15835 3.68842 -0.028426 -0.128500 -0.043532 0.58464 14.02342 3.58996 0.024825 -0.038245 0.054024 5.50401 6.15602 0.94692 0.016288 0.088316 -0.053690 5.49567 9.04053 0.49032 0.215339 -0.005743 -0.063109 6.91553 6.24321 0.36599 0.229561 0.080427 0.130881 7.01616 9.11043 0.19286 0.204238 -0.183046 0.035037 0.70667 2.21609 0.88962 0.088851 -0.003764 -0.055218 0.56299 13.36107 0.50985 -0.180183 -0.368953 0.119206 2.20086 1.70752 0.63126 0.077513 0.047618 0.029167 1.92758 14.01883 0.26252 -0.155249 -0.041690 0.025411 7.56879 2.00017 3.74250 -0.016736 -0.167271 -0.014313 7.65490 14.18461 4.38217 -0.057487 -0.149655 -0.079189 7.51870 3.27534 2.85339 -0.000150 -0.015785 -0.060748 7.08104 13.24145 3.25770 0.072661 -0.034254 0.060324 5.68232 -0.06164 5.83548 -0.009869 -0.024856 0.011371 4.62912 0.23252 6.93552 -0.009077 -0.073791 -0.012120 ----------------------------------------------------------------------------------- total drift: -0.000018 -0.000020 0.000314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4005555604 eV energy without entropy= -675.4005555604 energy(sigma->0) = -675.40055556 d Force = 0.1583195E-01[ 0.476E-02, 0.269E-01] d Energy = 0.1596291E-01-0.131E-03 d Force = 0.6180311E+02[ 0.618E+02, 0.618E+02] d Ewald = 0.6180319E+02-0.732E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2730125E-01 (-0.1013519E+01) number of electron 559.9999948 magnetization augmentation part 34.6752644 magnetization free energy = -0.666115892317E+03 energy without entropy= -0.666115892317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2266883E-01 (-0.2673822E-01) number of electron 559.9999948 magnetization augmentation part 34.6853247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.666138561143E+03 energy without entropy= -0.666138561143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1860419E-02 (-0.6987808E-03) number of electron 559.9999948 magnetization augmentation part 34.6812955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 0.9878 2.0375 free energy = -0.666136700724E+03 energy without entropy= -0.666136700724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2360495E-03 (-0.7916996E-03) number of electron 559.9999948 magnetization augmentation part 34.6761041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.1710 0.9244 0.9244 free energy = -0.666136464674E+03 energy without entropy= -0.666136464674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1110447E-03 (-0.1491425E-03) number of electron 559.9999948 magnetization augmentation part 34.6779162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.4013 0.8644 1.0090 1.0090 free energy = -0.666136353630E+03 energy without entropy= -0.666136353630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2297804E-04 (-0.3880910E-04) number of electron 559.9999948 magnetization augmentation part 34.6779162 magnetization free energy = -0.666136376608E+03 energy without entropy= -0.666136376608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5819 2 -39.0582 3 -38.2161 4 -38.9278 5 -38.5819 6 -39.0582 7 -38.9278 8 -38.2161 9 -42.4038 10 -42.6568 11 -44.5300 12 -43.3806 13 -43.8896 14 -43.8896 15 -43.3806 16 -44.5300 17 -97.5777 18 -98.3838 19 -98.2123 20 -98.8869 21 -98.3838 22 -97.5777 23 -98.8870 24 -98.2123 25 -97.7343 26 -97.0797 27 -97.4134 28 -96.6982 29 -97.7343 30 -97.0797 31 -96.6982 32 -97.4134 33 -77.5328 34 -78.7819 35 -77.4234 36 -77.9552 37 -76.9845 38 -78.2750 39 -77.1201 40 -77.6745 41 -78.1539 42 -78.4988 43 -78.1627 44 -78.4660 45 -77.3607 46 -78.2003 47 -77.6628 48 -78.2756 49 -79.7634 50 -77.8121 51 -78.7874 52 -78.7756 53 -79.3650 54 -77.3743 55 -77.2656 56 -79.7840 57 -78.6102 58 -79.1521 59 -77.9117 60 -78.7819 61 -77.5328 62 -77.9552 63 -77.4234 64 -78.2750 65 -76.9845 66 -77.6745 67 -77.1201 68 -78.4988 69 -78.1539 70 -78.4660 71 -78.1627 72 -78.2003 73 -77.3607 74 -78.2756 75 -77.6628 76 -79.7634 77 -77.8121 78 -78.7756 79 -78.7874 80 -77.3743 81 -79.3650 82 -79.7840 83 -77.2656 84 -79.1521 85 -78.6102 86 -77.9117 87 -42.7371 88 -43.6801 89 -41.5377 90 -41.9448 91 -42.2070 92 -41.9559 93 -42.3638 94 -42.2499 95 -42.9231 96 -41.3301 97 -42.7778 98 -41.2286 99 -41.1335 100 -43.3450 101 -41.2975 102 -42.8232 103 -42.5202 104 -42.6493 105 -41.6183 106 -42.6944 107 -41.8970 108 -41.7382 109 -42.7371 110 -43.6801 111 -41.5378 112 -41.9449 113 -41.9559 114 -42.2070 115 -42.2498 116 -42.3638 117 -41.3301 118 -42.9231 119 -41.2287 120 -42.7778 121 -43.3450 122 -41.1335 123 -42.8231 124 -41.2975 125 -42.6493 126 -42.5201 127 -42.6942 128 -41.6184 129 -41.8969 130 -41.7382 E-fermi : -3.2357 XC(G=0): -4.2410 alpha+bet : -3.3226 Fermi energy: -3.2356657201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7868 2.00000 2 -31.7868 2.00000 3 -31.6649 2.00000 4 -31.6553 2.00000 5 -31.3178 2.00000 6 -31.3178 2.00000 7 -30.9462 2.00000 8 -30.9436 2.00000 9 -27.2718 2.00000 10 -27.2714 2.00000 11 -26.8200 2.00000 12 -26.8174 2.00000 13 -26.6516 2.00000 14 -26.6513 2.00000 15 -25.9832 2.00000 16 -25.9813 2.00000 17 -24.3841 2.00000 18 -24.3840 2.00000 19 -24.3384 2.00000 20 -24.3384 2.00000 21 -23.9869 2.00000 22 -23.9869 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0.135E+02 -.902E+01 0.102E+03 -.168E+02 0.892E+01 -.108E+03 0.330E+01 0.905E-01 0.630E+01 -.267E-03 -.573E-04 0.163E-02 -.131E+02 -.913E+01 0.306E+02 0.149E+02 0.103E+02 -.382E+02 -.182E+01 -.121E+01 0.761E+01 -.291E-03 -.161E-02 -.115E-02 0.693E+02 -.285E+02 -.868E+02 -.763E+02 0.321E+02 0.883E+02 0.705E+01 -.370E+01 -.149E+01 0.794E-04 -.160E-02 -.269E-03 ----------------------------------------------------------------------------------------------- 0.419E-05 -.385E-04 0.239E-03 0.142E-12 -.639E-13 -.205E-11 -.355E-14 0.124E-13 -.244E-13 -.186E-05 -.134E-05 0.870E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22267 8.02225 3.56848 0.029024 0.009278 -0.039777 5.24379 8.20516 6.19037 -0.038660 -0.048059 0.003209 5.61140 12.98718 6.29906 0.017121 0.011199 0.032331 5.60413 2.89042 5.66317 -0.016806 -0.021656 0.010465 0.17893 0.00555 6.39224 -0.029024 -0.009278 0.039777 3.15782 -0.17736 3.77035 0.038660 0.048059 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0.020965 0.009296 8.66186 13.42824 6.52890 0.050342 0.052958 0.084158 8.70844 2.60305 6.42936 0.064335 0.012081 -0.152913 4.08359 10.63357 6.57263 -0.001158 -0.023626 -0.080285 4.17984 5.11684 6.73653 -0.018435 -0.134799 -0.124907 0.78573 8.08985 9.16159 -0.053954 0.044566 -0.092011 2.70685 7.36687 0.18858 0.060755 -0.170589 -0.044191 7.53598 10.83814 5.83792 -0.016182 -0.059686 0.048458 7.38658 5.08755 5.76123 0.047569 -0.131573 -0.008630 2.18171 14.41622 9.67850 0.167397 -0.188354 0.003467 2.38949 1.44854 9.73837 0.125464 -0.095458 0.022999 7.42974 9.87193 9.67275 -0.142965 -0.135503 0.006426 6.88061 5.65262 9.60097 -0.002849 0.011504 -0.009667 0.85032 10.84201 5.81171 0.055326 -0.134577 0.096987 0.70978 5.05265 6.19512 -0.021061 -0.139517 -0.035342 2.92304 8.25853 3.17543 0.030118 -0.036465 -0.072985 4.00397 3.78926 0.96331 -0.062307 -0.044148 0.060244 4.06800 12.33841 1.21875 -0.120659 -0.051402 -0.085369 9.31103 4.01099 1.50250 0.017766 -0.082875 -0.021549 8.57413 11.85223 1.45038 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9.11019 0.19096 0.166923 -0.116486 0.041978 0.71181 2.21134 0.88754 0.045559 -0.007113 -0.035696 0.55989 13.35888 0.51399 -0.098726 -0.185409 0.069682 2.20620 1.70679 0.63470 0.078255 0.056144 0.017041 1.92645 14.01282 0.26376 -0.071994 -0.052635 0.021310 7.57104 1.99945 3.74344 -0.014052 -0.123208 -0.012823 7.65565 14.18580 4.38146 -0.054749 -0.138266 -0.066670 7.51847 3.27304 2.85048 0.009014 -0.017226 -0.037265 7.08492 13.24129 3.25830 0.067596 -0.043547 0.064524 5.67776 -0.06486 5.83908 0.006671 -0.023403 -0.001590 4.62451 0.22703 6.93724 -0.006819 -0.072768 -0.002547 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000040 0.000248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4454984695 eV energy without entropy= -675.4454984695 energy(sigma->0) = -675.44549847 d Force = 0.4477633E-01[ 0.346E-01, 0.550E-01] d Energy = 0.4494291E-01-0.167E-03 d Force = 0.7566404E+02[ 0.757E+02, 0.756E+02] d Ewald = 0.7566420E+02-0.155E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044943 1 .order -0.044776 -0.054969 -0.034583 (g-gl).g = 0.262E+00 g.g = 0.246E+00 gl.gl = 0.182E+00 g(Force) = 0.246E+00 g(Stress)= 0.000E+00 ortho = 0.156E-01 gamma = 1.43409 trial = 0.20446 opt step = 0.55131 (harmonic = 0.55131) maximal distance =0.03702942 next E = -675.474666 (d E = -0.07411) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2329829E-01 (-0.2922163E+01) number of electron 559.9999951 magnetization augmentation part 34.6464011 magnetization free energy = -0.666113055341E+03 energy without entropy= -0.666113055341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6585610E-01 (-0.7789133E-01) number of electron 559.9999951 magnetization augmentation part 34.6649950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.666178911437E+03 energy without entropy= -0.666178911437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5454900E-02 (-0.2039255E-02) number of electron 559.9999951 magnetization augmentation part 34.6565850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 0.9861 2.0206 free energy = -0.666173456537E+03 energy without entropy= -0.666173456537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9429462E-03 (-0.2337314E-02) number of electron 559.9999951 magnetization augmentation part 34.6465268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 2.1725 0.9254 0.9254 free energy = -0.666172513591E+03 energy without entropy= -0.666172513591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3712861E-03 (-0.4482334E-03) number of electron 559.9999951 magnetization augmentation part 34.6501675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.4104 0.8618 1.0053 1.0053 free energy = -0.666172142304E+03 energy without entropy= -0.666172142304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2448167E-04 (-0.1147681E-03) number of electron 559.9999951 magnetization augmentation part 34.6517970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.5611 1.0261 1.0261 0.9912 0.9912 free energy = -0.666172166786E+03 energy without entropy= -0.666172166786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2876500E-04 (-0.6491495E-05) number of electron 559.9999951 magnetization augmentation part 34.6517970 magnetization free energy = -0.666172195551E+03 energy without entropy= -0.666172195551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5814 2 -39.0631 3 -38.2509 4 -38.9046 5 -38.5814 6 -39.0631 7 -38.9046 8 -38.2509 9 -42.4362 10 -42.6447 11 -44.5044 12 -43.3647 13 -43.8871 14 -43.8871 15 -43.3647 16 -44.5044 17 -97.5842 18 -98.3837 19 -98.2472 20 -98.8809 21 -98.3837 22 -97.5842 23 -98.8809 24 -98.2472 25 -97.7316 26 -97.0829 27 -97.4310 28 -96.6838 29 -97.7316 30 -97.0829 31 -96.6838 32 -97.4310 33 -77.5599 34 -78.7819 35 -77.4416 36 -77.9197 37 -77.0100 38 -78.2657 39 -77.0804 40 -77.7302 41 -78.1655 42 -78.4900 43 -78.1805 44 -78.4888 45 -77.3720 46 -78.1708 47 -77.7104 48 -78.2413 49 -79.7725 50 -77.8116 51 -78.8176 52 -78.7657 53 -79.3271 54 -77.3853 55 -77.2613 56 -79.7525 57 -78.6287 58 -79.1357 59 -77.9162 60 -78.7820 61 -77.5599 62 -77.9197 63 -77.4416 64 -78.2657 65 -77.0100 66 -77.7302 67 -77.0805 68 -78.4900 69 -78.1655 70 -78.4888 71 -78.1805 72 -78.1708 73 -77.3720 74 -78.2413 75 -77.7104 76 -79.7725 77 -77.8116 78 -78.7657 79 -78.8176 80 -77.3853 81 -79.3271 82 -79.7525 83 -77.2613 84 -79.1357 85 -78.6287 86 -77.9162 87 -42.7481 88 -43.6807 89 -41.4816 90 -41.9004 91 -42.2411 92 -41.9651 93 -42.4042 94 -42.2448 95 -42.8880 96 -41.3546 97 -42.7045 98 -41.2099 99 -41.0480 100 -43.3395 101 -41.3234 102 -42.7763 103 -42.5346 104 -42.6191 105 -41.6300 106 -42.6682 107 -41.9034 108 -41.7285 109 -42.7480 110 -43.6807 111 -41.4816 112 -41.9005 113 -41.9652 114 -42.2410 115 -42.2448 116 -42.4042 117 -41.3545 118 -42.8880 119 -41.2099 120 -42.7045 121 -43.3395 122 -41.0481 123 -42.7763 124 -41.3234 125 -42.6192 126 -42.5345 127 -42.6681 128 -41.6301 129 -41.9033 130 -41.7285 E-fermi : -3.2453 XC(G=0): -4.2412 alpha+bet : -3.3226 Fermi energy: -3.2453463073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.582E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22188 8.01679 3.57242 0.042994 0.027380 -0.045361 5.24635 8.20366 6.19233 -0.045635 -0.059050 0.007590 5.61113 12.98598 6.30111 0.030015 0.022560 0.048316 5.60767 2.88114 5.66819 -0.020745 -0.014324 0.003608 0.17972 0.01101 6.38831 -0.042994 -0.027380 0.045361 3.15525 -0.17586 3.76839 0.045635 0.059050 -0.007590 2.79393 5.14666 4.29253 0.020745 0.014324 -0.003608 2.79047 11.09742 3.65961 -0.030015 -0.022560 -0.048316 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.12611 4.25290 0.74391 -0.032359 -0.134216 -0.042257 1.71130 12.87567 8.42678 0.055180 0.184973 0.153218 5.75539 0.26333 1.49020 -0.139407 0.171515 0.140567 2.64621 7.76447 8.47053 0.139407 -0.171515 -0.140567 6.69030 11.20773 1.53394 -0.055180 -0.184973 -0.153218 6.27549 3.77490 9.21681 0.032359 0.134216 0.042257 8.55640 13.38737 8.05678 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6.94016 0.008893 -0.075029 0.013698 ----------------------------------------------------------------------------------- total drift: 0.000019 -0.000019 0.000176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4763925048 eV energy without entropy= -675.4763925048 energy(sigma->0) = -675.47639250 d Force = 0.3015493E-01[ 0.164E-02, 0.587E-01] d Energy = 0.3089404E-01-0.739E-03 d Force = 0.1284212E+03[ 0.128E+03, 0.128E+03] d Ewald = 0.1284220E+03-0.829E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2217156E-01 (-0.7788068E+00) number of electron 559.9999957 magnetization augmentation part 34.6490113 magnetization free energy = -0.666194338346E+03 energy without entropy= -0.666194338346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1771771E-01 (-0.1978725E-01) number of electron 559.9999957 magnetization augmentation part 34.6499470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.666212056060E+03 energy without entropy= -0.666212056060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1053736E-02 (-0.4585502E-03) number of electron 559.9999957 magnetization augmentation part 34.6488721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 1.0919 1.6300 free energy = -0.666211002324E+03 energy without entropy= -0.666211002324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2327807E-03 (-0.3312860E-03) number of electron 559.9999957 magnetization augmentation part 34.6482949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.8595 1.0073 1.0073 free energy = -0.666210769543E+03 energy without entropy= -0.666210769543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2020744E-05 (-0.6205264E-04) number of electron 559.9999957 magnetization augmentation part 34.6482949 magnetization free energy = -0.666210771564E+03 energy without entropy= -0.666210771564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251714 Edisp (eV): -9.29983 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 101392.70412101170.92989************ -564.27014 -192.94503 285.54832 Hartree110607.62563110409.14656************ -359.39144 -82.47664 278.21801 E(xc) -2504.50867 -2505.51629 -2505.08123 -0.54042 -1.80161 1.35566 Local ************************207382.26312 901.27907 188.84356 -566.19220 n-local -672.61805 -673.33603 -680.91394 -1.57944 7.31246 -4.91554 augment 154.46299 156.42718 161.38372 1.47151 4.86526 1.22642 Kinetic 10196.93416 10225.78678 10265.53879 23.38698 77.32562 3.32817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.54286 -10.02964 -7.85227 -0.74975 0.13977 0.22034 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0.125E+02 0.940E+02 -.416E+01 -.943E+00 -.801E+01 -.200E+01 0.695E-03 -.168E-02 0.679E-03 0.163E+02 -.206E+02 0.146E+03 -.178E+02 0.232E+02 -.154E+03 0.150E+01 -.257E+01 0.778E+01 -.317E-03 -.120E-02 -.795E-03 0.131E+02 -.874E+01 0.102E+03 -.163E+02 0.861E+01 -.109E+03 0.325E+01 0.122E+00 0.642E+01 0.873E-03 -.267E-03 0.268E-02 -.120E+02 -.748E+01 0.310E+02 0.137E+02 0.851E+01 -.386E+02 -.170E+01 -.106E+01 0.765E+01 -.605E-03 -.305E-02 -.124E-03 0.703E+02 -.265E+02 -.860E+02 -.775E+02 0.300E+02 0.874E+02 0.720E+01 -.351E+01 -.140E+01 0.107E-02 -.264E-02 -.994E-03 ----------------------------------------------------------------------------------------------- 0.148E-04 0.161E-04 0.165E-03 -.298E-12 0.391E-13 0.153E-11 -.266E-14 -.102E-13 0.169E-13 -.943E-07 -.264E-05 0.988E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22204 8.01433 3.57386 0.048430 0.020030 -0.049498 5.24707 8.20210 6.19345 -0.048572 -0.053722 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0.58552 14.02879 3.58830 -0.009935 0.061691 -0.010136 5.49794 6.18065 0.93302 -0.033873 0.064325 0.000063 5.50944 9.01543 0.44084 0.070018 -0.011536 -0.010828 6.92811 6.27814 0.39632 -0.002505 0.165586 0.076259 7.02471 9.10952 0.18680 -0.003680 0.109132 0.062590 0.72468 2.19895 0.88217 -0.024076 -0.014811 -0.009795 0.55239 13.35475 0.52446 0.026695 0.091962 -0.009974 2.22098 1.70584 0.64351 0.078381 0.060407 -0.010357 1.92439 13.99641 0.26713 0.020748 -0.061280 0.014556 7.57669 1.99698 3.74572 -0.000411 0.050862 -0.008029 7.65692 14.18729 4.37900 -0.039413 0.013146 -0.018661 7.51823 3.26684 2.84307 0.024117 -0.014082 0.010912 7.09570 13.24012 3.26080 0.006653 -0.051929 -0.008955 5.66647 -0.07346 5.84811 0.035514 -0.025855 0.017508 4.61273 0.21189 6.94186 -0.050395 -0.040983 0.027567 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000013 0.000175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5106055896 eV energy without entropy= -675.5106055896 energy(sigma->0) = -675.51060559 d Force = 0.3415202E-01[ 0.267E-01, 0.416E-01] d Energy = 0.3421308E-01-0.611E-04 d Force = 0.5770883E+02[ 0.578E+02, 0.577E+02] d Ewald = 0.5770884E+02-0.832E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034213 1 .order -0.034152 -0.041555 -0.026750 (g-gl).g = 0.162E+00 g.g = 0.149E+00 gl.gl = 0.246E+00 g(Force) = 0.149E+00 g(Stress)= 0.000E+00 ortho = 0.473E-02 gamma = 0.65675 trial = 0.27383 opt step = 0.76858 (harmonic = 0.76858) maximal distance =0.03495143 next E = -675.534710 (d E = -0.05832) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2246543E-01 (-0.2536436E+01) number of electron 559.9999976 magnetization augmentation part 34.6423004 magnetization free energy = -0.666188304116E+03 energy without entropy= -0.666188304116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5791924E-01 (-0.6480096E-01) number of electron 559.9999976 magnetization augmentation part 34.6456806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.666246223356E+03 energy without entropy= -0.666246223356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3460081E-02 (-0.1497670E-02) number of electron 559.9999976 magnetization augmentation part 34.6423058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 1.0831 1.6426 free energy = -0.666242763275E+03 energy without entropy= -0.666242763275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8137352E-03 (-0.1084998E-02) number of electron 559.9999976 magnetization augmentation part 34.6409116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 1.8740 1.0035 1.0035 free energy = -0.666241949539E+03 energy without entropy= -0.666241949539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5967882E-04 (-0.2040219E-03) number of electron 559.9999976 magnetization augmentation part 34.6415747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 2.3019 1.0536 1.0536 0.8341 free energy = -0.666241889861E+03 energy without entropy= -0.666241889861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5068551E-04 (-0.3853595E-04) number of electron 559.9999976 magnetization augmentation part 34.6415747 magnetization free energy = -0.666241940546E+03 energy without entropy= -0.666241940546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5861 2 -39.0784 3 -38.2779 4 -38.8762 5 -38.5861 6 -39.0784 7 -38.8762 8 -38.2779 9 -42.5343 10 -42.6006 11 -44.5287 12 -43.3636 13 -43.8804 14 -43.8804 15 -43.3636 16 -44.5287 17 -97.5741 18 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0.308947 0.074960 0.73217 2.19110 0.87882 -0.016785 -0.018511 -0.023779 0.54835 13.35400 0.53071 0.008054 0.051521 -0.002712 2.23134 1.70639 0.64889 0.075584 0.040166 -0.024337 1.92414 13.98517 0.26943 -0.059368 -0.043624 0.016555 7.58004 1.99473 3.74695 0.013793 0.223690 -0.003251 7.65691 14.18635 4.37674 -0.018242 0.258536 0.033091 7.51847 3.26271 2.83857 0.023067 -0.004454 0.023689 7.10327 13.23846 3.26347 -0.087774 -0.040792 -0.161310 5.66005 -0.07911 5.85341 0.036976 -0.032148 0.088622 4.60560 0.20137 6.94492 -0.145473 0.009398 0.052405 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000056 0.000206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5337538743 eV energy without entropy= -675.5337538743 energy(sigma->0) = -675.53375387 d Force = 0.2313907E-01[-0.205E-02, 0.483E-01] d Energy = 0.2314828E-01-0.922E-05 d Force = 0.1045104E+03[ 0.105E+03, 0.104E+03] d Ewald = 0.1045105E+03-0.124E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2108447E-01 (-0.3868171E+00) number of electron 559.9999980 magnetization augmentation part 34.6492467 magnetization free energy = -0.666262974330E+03 energy without entropy= -0.666262974330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8665293E-02 (-0.9468161E-02) number of electron 559.9999980 magnetization augmentation part 34.6464333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 0.8841 free energy = -0.666271639624E+03 energy without entropy= -0.666271639624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4012111E-03 (-0.2043041E-03) number of electron 559.9999980 magnetization augmentation part 34.6470240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 1.0387 1.8323 free energy = -0.666271238413E+03 energy without entropy= -0.666271238413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4161521E-04 (-0.2033366E-03) number of electron 559.9999980 magnetization augmentation part 34.6485355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 2.0033 0.9600 0.8319 free energy = -0.666271196797E+03 energy without entropy= -0.666271196797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1062536E-04 (-0.3648606E-04) number of electron 559.9999980 magnetization augmentation part 34.6485355 magnetization free energy = -0.666271207423E+03 energy without entropy= -0.666271207423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5896 2 -39.0835 3 -38.2853 4 -38.8767 5 -38.5896 6 -39.0835 7 -38.8767 8 -38.2853 9 -42.5419 10 -42.6029 11 -44.5264 12 -43.3626 13 -43.8759 14 -43.8759 15 -43.3626 16 -44.5264 17 -97.5685 18 -98.3710 19 -98.2243 20 -98.9083 21 -98.3711 22 -97.5685 23 -98.9083 24 -98.2243 25 -97.7347 26 -97.1066 27 -97.4590 28 -96.6815 29 -97.7347 30 -97.1066 31 -96.6815 32 -97.4590 33 -77.5411 34 -78.8323 35 -77.4076 36 -77.9376 37 -76.9372 38 -78.2982 39 -77.0807 40 -77.6560 41 -78.1465 42 -78.6034 43 -78.1744 44 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-0.021583 0.231727 0.028706 7.51867 3.26112 2.83698 0.026443 -0.006219 0.033337 7.10572 13.23764 3.26370 -0.103736 -0.042458 -0.181149 5.65780 -0.08142 5.85585 0.044174 -0.027335 0.074490 4.60218 0.19742 6.94634 -0.123813 0.001817 0.050038 ----------------------------------------------------------------------------------- total drift: 0.000014 0.000057 0.000209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5598546709 eV energy without entropy= -675.5598546709 energy(sigma->0) = -675.55985467 d Force = 0.2576340E-01[ 0.239E-01, 0.277E-01] d Energy = 0.2610080E-01-0.337E-03 d Force = 0.3311989E+02[ 0.332E+02, 0.331E+02] d Ewald = 0.3311988E+02 0.161E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026101 1 .order -0.025763 -0.027655 -0.023871 (g-gl).g = 0.276E+00 g.g = 0.281E+00 gl.gl = 0.149E+00 g(Force) = 0.281E+00 g(Stress)= 0.000E+00 ortho =-0.415E-02 gamma = 1.85595 trial = 0.10129 opt step = 0.40517 (harmonic = 0.74032) maximal distance =0.03392097 next E = -675.634817 (d E = -0.10106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8856546E-02 (-0.3473898E+01) number of electron 559.9999985 magnetization augmentation part 34.6710540 magnetization free energy = -0.666262340252E+03 energy without entropy= -0.666262340252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7791207E-01 (-0.8550728E-01) number of electron 559.9999985 magnetization augmentation part 34.6646274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 free energy = -0.666340252323E+03 energy without entropy= -0.666340252323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4040740E-02 (-0.1872940E-02) number of electron 559.9999986 magnetization augmentation part 34.6636375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 1.0420 1.8001 free energy = -0.666336211584E+03 energy without entropy= -0.666336211584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9539900E-03 (-0.1832628E-02) number of electron 559.9999985 magnetization augmentation part 34.6670207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.9716 0.9353 0.8652 free energy = -0.666335257594E+03 energy without entropy= -0.666335257594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1397406E-03 (-0.3286035E-03) number of electron 559.9999986 magnetization augmentation part 34.6655890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 2.3690 0.8327 0.9925 0.9925 free energy = -0.666335117853E+03 energy without entropy= -0.666335117853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4746693E-04 (-0.8754917E-04) number of electron 559.9999986 magnetization augmentation part 34.6655890 magnetization free energy = -0.666335165320E+03 energy without entropy= -0.666335165320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6033 2 -39.0971 3 -38.3036 4 -38.8874 5 -38.6033 6 -39.0971 7 -38.8874 8 -38.3036 9 -42.5536 10 -42.6212 11 -44.5138 12 -43.3615 13 -43.8608 14 -43.8608 15 -43.3615 16 -44.5138 17 -97.5548 18 -98.3689 19 -98.1907 20 -98.9291 21 -98.3689 22 -97.5548 23 -98.9291 24 -98.1907 25 -97.7400 26 -97.1191 27 -97.4689 28 -96.6983 29 -97.7400 30 -97.1191 31 -96.6983 32 -97.4689 33 -77.5128 34 -78.8302 35 -77.3799 36 -77.9250 37 -76.9483 38 -78.2776 39 -77.0870 40 -77.6669 41 -78.1214 42 -78.6207 43 -78.1380 44 -78.4709 45 -77.3997 46 -78.1545 47 -77.6322 48 -78.2774 49 -79.7269 50 -77.8266 51 -78.8727 52 -78.7360 53 -79.2955 54 -77.4100 55 -77.2285 56 -79.7641 57 -78.7071 58 -79.1217 59 -77.9551 60 -78.8301 61 -77.5128 62 -77.9250 63 -77.3799 64 -78.2776 65 -76.9483 66 -77.6669 67 -77.0870 68 -78.6207 69 -78.1214 70 -78.4709 71 -78.1380 72 -78.1545 73 -77.3997 74 -78.2774 75 -77.6322 76 -79.7269 77 -77.8266 78 -78.7360 79 -78.8727 80 -77.4100 81 -79.2955 82 -79.7641 83 -77.2285 84 -79.1217 85 -78.7071 86 -77.9551 87 -42.7443 88 -43.6487 89 -41.5056 90 -41.9294 91 -42.3108 92 -41.8105 93 -42.3934 94 -42.1343 95 -42.8146 96 -41.3410 97 -42.6111 98 -41.1347 99 -41.0799 100 -43.3480 101 -41.2445 102 -42.7845 103 -42.6561 104 -42.5771 105 -41.7966 106 -42.6394 107 -41.9240 108 -41.7613 109 -42.7443 110 -43.6487 111 -41.5056 112 -41.9293 113 -41.8105 114 -42.3108 115 -42.1342 116 -42.3935 117 -41.3410 118 -42.8145 119 -41.1347 120 -42.6111 121 -43.3479 122 -41.0799 123 -42.7845 124 -41.2445 125 -42.5771 126 -42.6560 127 -42.6394 128 -41.7967 129 -41.9241 130 -41.7614 E-fermi : -3.2511 XC(G=0): -4.2591 alpha+bet : -3.3226 Fermi energy: -3.2510651895 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0731 0.00000 302 3.0798 0.00000 303 3.1722 0.00000 304 3.1897 0.00000 305 3.2304 0.00000 306 3.2578 0.00000 307 3.3323 0.00000 308 3.3341 0.00000 309 3.3462 0.00000 310 3.4201 0.00000 311 3.4396 0.00000 312 3.4598 0.00000 313 3.4969 0.00000 314 3.4988 0.00000 315 3.5375 0.00000 316 3.5899 0.00000 317 3.6324 0.00000 318 3.7148 0.00000 319 3.7206 0.00000 320 3.8134 0.00000 321 3.8324 0.00000 322 3.8378 0.00000 323 3.8748 0.00000 324 3.9121 0.00000 325 3.9269 0.00000 326 3.9772 0.00000 327 4.0170 0.00000 328 4.0271 0.00000 329 4.0614 0.00000 330 4.0649 0.00000 331 4.0828 0.00000 332 4.1498 0.00000 333 4.1809 0.00000 334 4.1917 0.00000 335 4.2248 0.00000 336 4.2650 0.00000 337 4.2738 0.00000 338 4.3034 0.00000 339 4.3150 0.00000 340 4.3602 0.00000 341 4.3648 0.00000 342 4.4561 0.00000 343 4.4581 0.00000 344 4.4751 0.00000 345 4.4775 0.00000 346 4.4890 0.00000 347 4.5079 0.00000 348 4.5729 0.00000 349 4.5909 0.00000 350 4.6164 0.00000 351 4.6166 0.00000 352 4.6779 0.00000 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-0.027760 0.043497 ----------------------------------------------------------------------------------- total drift: -0.000004 0.000025 0.000237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6141654970 eV energy without entropy= -675.6141654970 energy(sigma->0) = -675.61416550 d Force = 0.5370833E-01[ 0.358E-01, 0.716E-01] d Energy = 0.5431083E-01-0.602E-03 d Force = 0.9972715E+02[ 0.100E+03, 0.995E+02] d Ewald = 0.9972692E+02 0.234E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2722654E+00 (-0.1391324E+02) number of electron 559.9999966 magnetization augmentation part 34.7107388 magnetization free energy = -0.666062852452E+03 energy without entropy= -0.666062852452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3179792E+00 (-0.3483877E+00) number of electron 559.9999966 magnetization augmentation part 34.7044238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 free energy = -0.666380831685E+03 energy without entropy= -0.666380831685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1678787E-01 (-0.7861232E-02) number of electron 559.9999966 magnetization augmentation part 34.6936558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 1.0489 1.7583 free energy = -0.666364043815E+03 energy without entropy= -0.666364043815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4192940E-02 (-0.7047430E-02) number of electron 559.9999966 magnetization augmentation part 34.6965435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 1.9420 0.9105 0.9105 free energy = -0.666359850875E+03 energy without entropy= -0.666359850875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5264317E-03 (-0.1219309E-02) number of electron 559.9999966 magnetization augmentation part 34.6945355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 2.3254 0.8312 1.0030 1.0030 free energy = -0.666359324443E+03 energy without entropy= -0.666359324443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1365732E-03 (-0.3261801E-03) number of electron 559.9999966 magnetization augmentation part 34.6925180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.4414 0.9562 0.9562 1.0136 1.0136 free energy = -0.666359461016E+03 energy without entropy= -0.666359461016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9442225E-04 (-0.2737687E-04) number of electron 559.9999966 magnetization augmentation part 34.6925180 magnetization free energy = -0.666359555439E+03 energy without entropy= -0.666359555439E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6322 2 -39.1245 3 -38.3401 4 -38.9106 5 -38.6322 6 -39.1245 7 -38.9106 8 -38.3401 9 -42.5756 10 -42.6605 11 -44.4876 12 -43.3588 13 -43.8299 14 -43.8299 15 -43.3588 16 -44.4876 17 -97.5286 18 -98.3658 19 -98.1245 20 -98.9715 21 -98.3658 22 -97.5286 23 -98.9715 24 -98.1245 25 -97.7507 26 -97.1431 27 -97.4904 28 -96.7350 29 -97.7507 30 -97.1431 31 -96.7350 32 -97.4904 33 -77.4579 34 -78.8170 35 -77.3190 36 -77.8935 37 -76.9786 38 -78.2403 39 -77.0983 40 -77.6932 41 -78.0653 42 -78.6605 43 -78.0761 44 -78.4886 45 -77.3374 46 -78.1952 47 -77.5693 48 -78.4067 49 -79.6679 50 -77.8434 51 -78.8855 52 -78.7568 53 -79.2885 54 -77.4534 55 -77.2028 56 -79.7442 57 -78.7209 58 -79.1518 59 -77.9962 60 -78.8170 61 -77.4579 62 -77.8935 63 -77.3190 64 -78.2403 65 -76.9786 66 -77.6933 67 -77.0983 68 -78.6605 69 -78.0653 70 -78.4886 71 -78.0761 72 -78.1952 73 -77.3375 74 -78.4067 75 -77.5693 76 -79.6679 77 -77.8434 78 -78.7568 79 -78.8855 80 -77.4534 81 -79.2885 82 -79.7442 83 -77.2028 84 -79.1517 85 -78.7209 86 -77.9962 87 -42.6595 88 -43.6064 89 -41.5194 90 -41.9887 91 -42.3362 92 -41.7806 93 -42.3514 94 -42.1410 95 -42.7180 96 -41.3484 97 -42.6894 98 -41.1707 99 -41.1356 100 -43.3340 101 -41.1971 102 -42.7485 103 -42.6146 104 -42.6579 105 -41.8381 106 -42.6469 107 -41.9704 108 -41.7253 109 -42.6595 110 -43.6063 111 -41.5195 112 -41.9887 113 -41.7806 114 -42.3362 115 -42.1410 116 -42.3515 117 -41.3485 118 -42.7180 119 -41.1707 120 -42.6893 121 -43.3340 122 -41.1356 123 -42.7486 124 -41.1972 125 -42.6579 126 -42.6146 127 -42.6470 128 -41.8383 129 -41.9705 130 -41.7253 E-fermi : -3.2459 XC(G=0): -4.2713 alpha+bet : -3.3226 Fermi energy: -3.2459090709 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8538 2.00000 2 -31.8538 2.00000 3 -31.6452 2.00000 4 -31.6382 2.00000 5 -31.3670 2.00000 6 -31.3670 2.00000 7 -31.0646 2.00000 8 -31.0622 2.00000 9 -27.4049 2.00000 10 -27.4045 2.00000 11 -26.8271 2.00000 12 -26.8247 2.00000 13 -26.6323 2.00000 14 -26.6320 2.00000 15 -25.9908 2.00000 16 -25.9892 2.00000 17 -24.3685 2.00000 18 -24.3685 2.00000 19 -24.2516 2.00000 20 -24.2516 2.00000 21 -23.9279 2.00000 22 -23.9279 2.00000 23 -23.8501 2.00000 24 -23.8120 2.00000 25 -23.6125 2.00000 26 -23.5155 2.00000 27 -23.4602 2.00000 28 -23.4413 2.00000 29 -23.4402 2.00000 30 -23.3929 2.00000 31 -23.2897 2.00000 32 -23.2881 2.00000 33 -23.2334 2.00000 34 -23.2330 2.00000 35 -22.8681 2.00000 36 -22.8672 2.00000 37 -22.8075 2.00000 38 -22.8070 2.00000 39 -22.7190 2.00000 40 -22.7187 2.00000 41 -22.6351 2.00000 42 -22.6323 2.00000 43 -22.5399 2.00000 44 -22.5389 2.00000 45 -22.5105 2.00000 46 -22.5102 2.00000 47 -22.4003 2.00000 48 -22.3997 2.00000 49 -22.3715 2.00000 50 -22.3703 2.00000 51 -22.2613 2.00000 52 -22.2598 2.00000 53 -22.0713 2.00000 54 -22.0713 2.00000 55 -21.9636 2.00000 56 -21.9634 2.00000 57 -21.9054 2.00000 58 -21.9053 2.00000 59 -21.6721 2.00000 60 -21.6710 2.00000 61 -21.6649 2.00000 62 -21.6629 2.00000 63 -17.4211 2.00000 64 -17.4204 2.00000 65 -17.1810 2.00000 66 -17.1808 2.00000 67 -16.7328 2.00000 68 -16.7325 2.00000 69 -16.3986 2.00000 70 -16.3950 2.00000 71 -15.4132 2.00000 72 -15.4120 2.00000 73 -15.3187 2.00000 74 -15.3184 2.00000 75 -15.3107 2.00000 76 -15.3096 2.00000 77 -15.2303 2.00000 78 -15.1932 2.00000 79 -15.1663 2.00000 80 -15.1335 2.00000 81 -15.1242 2.00000 82 -15.1060 2.00000 83 -14.9124 2.00000 84 -14.9122 2.00000 85 -14.8722 2.00000 86 -14.8716 2.00000 87 -14.8370 2.00000 88 -14.8348 2.00000 89 -14.6044 2.00000 90 -14.5949 2.00000 91 -14.5906 2.00000 92 -14.5883 2.00000 93 -14.5630 2.00000 94 -14.5331 2.00000 95 -13.0710 2.00000 96 -13.0695 2.00000 97 -12.5805 2.00000 98 -12.5739 2.00000 99 -12.4527 2.00000 100 -12.4121 2.00000 101 -12.1315 2.00000 102 -12.1282 2.00000 103 -12.0107 2.00000 104 -12.0102 2.00000 105 -11.7168 2.00000 106 -11.6883 2.00000 107 -11.6213 2.00000 108 -11.5278 2.00000 109 -11.4775 2.00000 110 -11.4417 2.00000 111 -11.3425 2.00000 112 -11.3338 2.00000 113 -11.1805 2.00000 114 -11.0670 2.00000 115 -11.0517 2.00000 116 -11.0351 2.00000 117 -10.8025 2.00000 118 -10.8010 2.00000 119 -10.5764 2.00000 120 -10.5739 2.00000 121 -10.4253 2.00000 122 -10.4172 2.00000 123 -10.4027 2.00000 124 -10.3782 2.00000 125 -10.2157 2.00000 126 -10.1510 2.00000 127 -10.1167 2.00000 128 -10.1125 2.00000 129 -10.0532 2.00000 130 -10.0477 2.00000 131 -9.9370 2.00000 132 -9.9368 2.00000 133 -9.9046 2.00000 134 -9.8632 2.00000 135 -9.6697 2.00000 136 -9.6662 2.00000 137 -9.6163 2.00000 138 -9.6006 2.00000 139 -9.4530 2.00000 140 -9.3720 2.00000 141 -9.3527 2.00000 142 -9.3144 2.00000 143 -9.3011 2.00000 144 -9.2539 2.00000 145 -9.2443 2.00000 146 -9.1955 2.00000 147 -9.1422 2.00000 148 -9.1306 2.00000 149 -9.1065 2.00000 150 -9.1042 2.00000 151 -9.0237 2.00000 152 -8.8573 2.00000 153 -8.8483 2.00000 154 -8.8224 2.00000 155 -8.7731 2.00000 156 -8.6574 2.00000 157 -8.5474 2.00000 158 -8.4248 2.00000 159 -8.3892 2.00000 160 -8.2640 2.00000 161 -8.2484 2.00000 162 -8.0655 2.00000 163 -8.0402 2.00000 164 -8.0163 2.00000 165 -7.6299 2.00000 166 -7.6130 2.00000 167 -7.3196 2.00000 168 -7.3004 2.00000 169 -7.2571 2.00000 170 -7.2187 2.00000 171 -7.1462 2.00000 172 -7.1166 2.00000 173 -7.0994 2.00000 174 -7.0811 2.00000 175 -7.0710 2.00000 176 -7.0621 2.00000 177 -6.9273 2.00000 178 -6.9071 2.00000 179 -6.7959 2.00000 180 -6.7856 2.00000 181 -6.7772 2.00000 182 -6.7403 2.00000 183 -6.7115 2.00000 184 -6.6829 2.00000 185 -6.6332 2.00000 186 -6.6153 2.00000 187 -6.6004 2.00000 188 -6.5916 2.00000 189 -6.5766 2.00000 190 -6.5682 2.00000 191 -6.5554 2.00000 192 -6.5253 2.00000 193 -6.4869 2.00000 194 -6.4630 2.00000 195 -6.4538 2.00000 196 -6.4026 2.00000 197 -6.3692 2.00000 198 -6.3427 2.00000 199 -6.3322 2.00000 200 -6.3195 2.00000 201 -6.2836 2.00000 202 -6.2619 2.00000 203 -6.1812 2.00000 204 -6.1642 2.00000 205 -6.1374 2.00000 206 -6.0878 2.00000 207 -6.0680 2.00000 208 -6.0400 2.00000 209 -6.0258 2.00000 210 -6.0061 2.00000 211 -5.9714 2.00000 212 -5.9568 2.00000 213 -5.9405 2.00000 214 -5.8833 2.00000 215 -5.8441 2.00000 216 -5.8280 2.00000 217 -5.7578 2.00000 218 -5.7534 2.00000 219 -5.7490 2.00000 220 -5.6552 2.00000 221 -5.6218 2.00000 222 -5.6129 2.00000 223 -5.5989 2.00000 224 -5.5451 2.00000 225 -5.5280 2.00000 226 -5.5065 2.00000 227 -5.4294 2.00000 228 -5.3960 2.00000 229 -5.3803 2.00000 230 -5.3503 2.00000 231 -5.3427 2.00000 232 -5.2989 2.00000 233 -5.2799 2.00000 234 -5.2353 2.00000 235 -5.1897 2.00000 236 -5.1643 2.00000 237 -5.1226 2.00000 238 -5.0969 2.00000 239 -5.0116 2.00000 240 -5.0096 2.00000 241 -4.9841 2.00000 242 -4.9757 2.00000 243 -4.9491 2.00000 244 -4.9254 2.00000 245 -4.8844 2.00000 246 -4.8823 2.00000 247 -4.8613 2.00000 248 -4.8512 2.00000 249 -4.6974 2.00000 250 -4.6890 2.00000 251 -4.5961 2.00000 252 -4.5880 2.00000 253 -4.5544 2.00000 254 -4.5521 2.00000 255 -4.5185 2.00000 256 -4.5140 2.00000 257 -4.5093 2.00000 258 -4.4924 2.00000 259 -4.4814 2.00000 260 -4.4756 2.00000 261 -4.4070 2.00000 262 -4.3835 2.00000 263 -4.3535 2.00000 264 -4.3371 2.00000 265 -4.2699 2.00000 266 -4.2683 2.00000 267 -4.2541 2.00000 268 -4.2422 2.00000 269 -4.1265 2.00000 270 -4.1256 2.00000 271 -4.0370 2.00000 272 -4.0294 2.00000 273 -3.8823 2.00000 274 -3.8801 2.00000 275 -3.7501 2.00000 276 -3.7330 2.00000 277 -3.6979 2.00000 278 -3.6944 2.00000 279 -3.5322 2.00000 280 -3.5238 2.00000 281 0.3251 0.00000 282 0.4755 0.00000 283 1.1313 0.00000 284 1.1560 0.00000 285 1.4627 0.00000 286 1.5714 0.00000 287 1.8905 0.00000 288 2.2361 0.00000 289 2.2926 0.00000 290 2.4338 0.00000 291 2.4398 0.00000 292 2.4844 0.00000 293 2.5759 0.00000 294 2.6259 0.00000 295 2.7313 0.00000 296 2.8472 0.00000 297 2.8883 0.00000 298 2.9209 0.00000 299 2.9996 0.00000 300 3.0248 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-.129E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22623 7.99355 3.58367 0.089147 0.067333 -0.060508 5.25073 8.18628 6.20366 -0.050933 0.020641 0.030044 5.61537 12.98401 6.32140 0.064629 0.003908 0.113462 5.62114 2.83292 5.69310 -0.015893 0.019370 -0.012560 0.17537 0.03425 6.37706 -0.089147 -0.067333 0.060508 3.15087 -0.15848 3.75707 0.050933 -0.020641 -0.030044 2.78046 5.19488 4.26763 0.015893 -0.019370 0.012560 2.78623 11.09939 3.63932 -0.064629 -0.003908 -0.113462 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.10913 4.22413 0.70106 -0.307913 0.210451 0.096996 1.75696 12.93074 8.42774 0.026876 -0.294311 0.121710 5.74359 0.30903 1.50578 0.110902 -0.048390 0.045779 2.65801 7.71877 8.45494 -0.110902 0.048390 -0.045779 6.64464 11.15266 1.53298 -0.026876 0.294311 -0.121710 6.29247 3.80367 9.25967 0.307913 -0.210451 -0.096996 8.58504 13.41020 8.08123 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0.187195 -0.097487 0.036007 ----------------------------------------------------------------------------------- total drift: -0.000032 0.000003 0.000223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6184737306 eV energy without entropy= -675.6184737306 energy(sigma->0) = -675.61847373 d Force = 0.1947423E-02[-0.677E-01, 0.716E-01] d Energy = 0.4308234E-02-0.236E-02 d Force = 0.2011125E+03[ 0.202E+03, 0.200E+03] d Ewald = 0.2011129E+03-0.412E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6205483E-01 (-0.3284031E+01) number of electron 559.9999989 magnetization augmentation part 34.6786994 magnetization free energy = -0.666297406190E+03 energy without entropy= -0.666297406190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7311871E-01 (-0.8066447E-01) number of electron 559.9999989 magnetization augmentation part 34.6904394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8451 0.8451 free energy = -0.666370524903E+03 energy without entropy= -0.666370524903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3415902E-02 (-0.1779013E-02) number of electron 559.9999989 magnetization augmentation part 34.6832806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 1.0495 1.8340 free energy = -0.666367109001E+03 energy without entropy= -0.666367109001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7738088E-03 (-0.1959436E-02) number of electron 559.9999989 magnetization augmentation part 34.6766764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 2.0282 0.9681 0.8246 free energy = -0.666366335192E+03 energy without entropy= -0.666366335192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1770308E-03 (-0.3722448E-03) number of electron 559.9999989 magnetization augmentation part 34.6783199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.4645 0.9615 0.9615 0.8374 free energy = -0.666366158162E+03 energy without entropy= -0.666366158162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4504712E-04 (-0.9752056E-04) number of electron 559.9999989 magnetization augmentation part 34.6783199 magnetization free energy = -0.666366203209E+03 energy without entropy= -0.666366203209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6191 2 -39.1126 3 -38.3239 4 -38.9040 5 -38.6191 6 -39.1126 7 -38.9040 8 -38.3239 9 -42.5641 10 -42.6443 11 -44.4974 12 -43.3530 13 -43.8387 14 -43.8387 15 -43.3530 16 -44.4974 17 -97.5381 18 -98.3677 19 -98.1544 20 -98.9511 21 -98.3677 22 -97.5381 23 -98.9511 24 -98.1544 25 -97.7455 26 -97.1295 27 -97.4789 28 -96.7218 29 -97.7455 30 -97.1295 31 -96.7218 32 -97.4789 33 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-0.127238 -0.032781 0.022784 7.58954 1.99641 3.75015 -0.013697 0.017757 -0.018134 7.65625 14.19277 4.37183 -0.040946 0.066346 0.005544 7.51991 3.25144 2.82729 0.046170 -0.018085 0.090463 7.12061 13.23261 3.26508 -0.194059 -0.053658 -0.295180 5.64406 -0.09545 5.87074 0.088705 -0.012885 0.019987 4.58138 0.17338 6.95498 0.065027 -0.062947 0.038993 ----------------------------------------------------------------------------------- total drift: -0.000029 -0.000010 0.000231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6350201992 eV energy without entropy= -675.6350201992 energy(sigma->0) = -675.63502020 d Force = 0.1476936E-01[-0.337E-02, 0.329E-01] d Energy = 0.1654647E-01-0.178E-02 d Force =-0.9802148E+02[-0.978E+02,-0.983E+02] d Ewald =-0.9802162E+02 0.140E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2308052E-01 (-0.1245304E+01) number of electron 559.9999966 magnetization augmentation part 34.6852600 magnetization free energy = -0.666389238678E+03 energy without entropy= -0.666389238678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2748685E-01 (-0.3080117E-01) number of electron 559.9999966 magnetization augmentation part 34.6869910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.666416725531E+03 energy without entropy= -0.666416725531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1627714E-02 (-0.7393998E-03) number of electron 559.9999966 magnetization augmentation part 34.6840941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 1.0818 1.6552 free energy = -0.666415097817E+03 energy without entropy= -0.666415097817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3861285E-03 (-0.5187104E-03) number of electron 559.9999966 magnetization augmentation part 34.6836600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 1.9408 0.9692 0.9692 free energy = -0.666414711688E+03 energy without entropy= -0.666414711688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2579917E-04 (-0.9184317E-04) number of electron 559.9999966 magnetization augmentation part 34.6836600 magnetization free energy = -0.666414685889E+03 energy without entropy= -0.666414685889E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6185 2 -39.1097 3 -38.3313 4 -38.8942 5 -38.6185 6 -39.1097 7 -38.8942 8 -38.3313 9 -42.5569 10 -42.6642 11 -44.4997 12 -43.3615 13 -43.8331 14 -43.8331 15 -43.3615 16 -44.4997 17 -97.5421 18 -98.3740 19 -98.1491 20 -98.9552 21 -98.3740 22 -97.5421 23 -98.9552 24 -98.1491 25 -97.7483 26 -97.1260 27 -97.4775 28 -96.7050 29 -97.7483 30 -97.1261 31 -96.7050 32 -97.4775 33 -77.4747 34 -78.8397 35 -77.3735 36 -77.9162 37 -76.9638 38 -78.2442 39 -77.0707 40 -77.6986 41 -78.0775 42 -78.6166 43 -78.0840 44 -78.5242 45 -77.3558 46 -78.1916 47 -77.6163 48 -78.3204 49 -79.6756 50 -77.8391 51 -78.8795 52 -78.7695 53 -79.2832 54 -77.4399 55 -77.2026 56 -79.7395 57 -78.6970 58 -79.1535 59 -77.9846 60 -78.8397 61 -77.4747 62 -77.9162 63 -77.3735 64 -78.2442 65 -76.9638 66 -77.6986 67 -77.0708 68 -78.6166 69 -78.0775 70 -78.5242 71 -78.0840 72 -78.1916 73 -77.3558 74 -78.3204 75 -77.6163 76 -79.6756 77 -77.8391 78 -78.7695 79 -78.8795 80 -77.4399 81 -79.2832 82 -79.7395 83 -77.2026 84 -79.1535 85 -78.6970 86 -77.9846 87 -42.6548 88 -43.5976 89 -41.5107 90 -41.9555 91 -42.3284 92 -41.8703 93 -42.3826 94 -42.1975 95 -42.7943 96 -41.3876 97 -42.6615 98 -41.1849 99 -41.0429 100 -43.3400 101 -41.2406 102 -42.7415 103 -42.5946 104 -42.6529 105 -41.7391 106 -42.6707 107 -41.9604 108 -41.7592 109 -42.6548 110 -43.5976 111 -41.5107 112 -41.9555 113 -41.8702 114 -42.3283 115 -42.1975 116 -42.3827 117 -41.3877 118 -42.7943 119 -41.1849 120 -42.6615 121 -43.3400 122 -41.0428 123 -42.7416 124 -41.2407 125 -42.6529 126 -42.5946 127 -42.6708 128 -41.7391 129 -41.9605 130 -41.7592 E-fermi : -3.2306 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-0.033861 -0.004796 7.52076 3.24855 2.82558 0.040007 -0.003386 0.051856 7.12264 13.23063 3.26227 -0.124879 -0.062660 -0.117602 5.64121 -0.09948 5.87508 0.087600 -0.006501 0.024142 4.57632 0.16602 6.95780 0.034766 -0.041927 0.038116 ----------------------------------------------------------------------------------- total drift: -0.000038 -0.000012 0.000237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6782872801 eV energy without entropy= -675.6782872801 energy(sigma->0) = -675.67828728 d Force = 0.4396445E-01[ 0.298E-01, 0.581E-01] d Energy = 0.4326708E-01 0.697E-03 d Force = 0.6152059E+02[ 0.616E+02, 0.614E+02] d Ewald = 0.6152053E+02 0.572E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043267 1 .order -0.043964 -0.058081 -0.029848 (g-gl).g = 0.214E+00 g.g = 0.250E+00 gl.gl = 0.281E+00 g(Force) = 0.250E+00 g(Stress)= 0.000E+00 ortho = 0.114E-01 gamma = 0.76160 trial = 0.22454 opt step = 0.63169 (harmonic = 0.46193) maximal distance =0.04221256 next E = -675.701191 (d E = -0.06617) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6546949E-01 (-0.4102696E+01) number of electron 559.9999915 magnetization augmentation part 34.6942765 magnetization free energy = -0.666349242202E+03 energy without entropy= -0.666349242202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9204158E-01 (-0.1029764E+00) number of electron 559.9999914 magnetization augmentation part 34.6990827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.666441283777E+03 energy without entropy= -0.666441283777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5173330E-02 (-0.2487328E-02) number of electron 559.9999914 magnetization augmentation part 34.6914289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 1.0737 1.6667 free energy = -0.666436110448E+03 energy without entropy= -0.666436110448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1213954E-02 (-0.1706920E-02) number of electron 559.9999914 magnetization augmentation part 34.6897818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.9508 0.9637 0.9637 free energy = -0.666434896494E+03 energy without entropy= -0.666434896494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7812361E-04 (-0.3030394E-03) number of electron 559.9999914 magnetization augmentation part 34.6905972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.3945 1.0323 1.0323 0.8404 free energy = -0.666434818370E+03 energy without entropy= -0.666434818370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8790255E-04 (-0.6490225E-04) number of electron 559.9999914 magnetization augmentation part 34.6905972 magnetization free energy = -0.666434906272E+03 energy without entropy= -0.666434906272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6185 2 -39.1038 3 -38.3527 4 -38.8758 5 -38.6185 6 -39.1038 7 -38.8758 8 -38.3527 9 -42.5455 10 -42.7083 11 -44.4999 12 -43.3738 13 -43.8186 14 -43.8186 15 -43.3738 16 -44.4999 17 -97.5480 18 -98.3865 19 -98.1425 20 -98.9616 21 -98.3865 22 -97.5480 23 -98.9616 24 -98.1426 25 -97.7541 26 -97.1191 27 -97.4764 28 -96.6782 29 -97.7541 30 -97.1191 31 -96.6782 32 -97.4764 33 -77.4632 34 -78.8726 35 -77.4278 36 -77.9354 37 -76.9644 38 -78.2145 39 -77.0466 40 -77.7295 41 -78.0610 42 -78.5696 43 -78.0462 44 -78.5975 45 -77.3349 46 -78.2187 47 -77.6563 48 -78.2802 49 -79.6498 50 -77.8449 51 -78.8799 52 -78.8011 53 -79.2684 54 -77.4512 55 -77.1911 56 -79.7140 57 -78.6723 58 -79.1822 59 -77.9997 60 -78.8726 61 -77.4632 62 -77.9354 63 -77.4278 64 -78.2145 65 -76.9644 66 -77.7295 67 -77.0466 68 -78.5696 69 -78.0610 70 -78.5975 71 -78.0462 72 -78.2187 73 -77.3349 74 -78.2802 75 -77.6563 76 -79.6498 77 -77.8449 78 -78.8011 79 -78.8799 80 -77.4512 81 -79.2684 82 -79.7140 83 -77.1911 84 -79.1821 85 -78.6723 86 -77.9997 87 -42.5810 88 -43.5474 89 -41.4892 90 -41.9361 91 -42.3382 92 -42.0065 93 -42.4036 94 -42.3053 95 -42.8443 96 -41.4594 97 -42.6752 98 -41.2318 99 -40.9415 100 -43.3430 101 -41.2904 102 -42.6919 103 -42.5253 104 -42.7164 105 -41.6086 106 -42.7217 107 -41.9769 108 -41.7720 109 -42.5810 110 -43.5473 111 -41.4892 112 -41.9361 113 -42.0065 114 -42.3382 115 -42.3053 116 -42.4036 117 -41.4595 118 -42.8443 119 -41.2317 120 -42.6752 121 -43.3429 122 -40.9414 123 -42.6920 124 -41.2905 125 -42.7164 126 -42.5253 127 -42.7218 128 -41.6086 129 -41.9770 130 -41.7720 E-fermi : -3.2338 XC(G=0): -4.2479 alpha+bet : -3.3226 Fermi energy: -3.2338162004 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.0744 2.00000 151 -9.0317 2.00000 152 -8.8774 2.00000 153 -8.8256 2.00000 154 -8.7984 2.00000 155 -8.7653 2.00000 156 -8.6545 2.00000 157 -8.5551 2.00000 158 -8.4210 2.00000 159 -8.3900 2.00000 160 -8.2624 2.00000 161 -8.2390 2.00000 162 -8.0757 2.00000 163 -8.0553 2.00000 164 -8.0129 2.00000 165 -7.6219 2.00000 166 -7.6023 2.00000 167 -7.3062 2.00000 168 -7.2914 2.00000 169 -7.2368 2.00000 170 -7.2091 2.00000 171 -7.1443 2.00000 172 -7.1054 2.00000 173 -7.0744 2.00000 174 -7.0574 2.00000 175 -7.0558 2.00000 176 -7.0276 2.00000 177 -6.9137 2.00000 178 -6.8874 2.00000 179 -6.7926 2.00000 180 -6.7905 2.00000 181 -6.7666 2.00000 182 -6.7369 2.00000 183 -6.7198 2.00000 184 -6.6821 2.00000 185 -6.6302 2.00000 186 -6.6053 2.00000 187 -6.5991 2.00000 188 -6.5737 2.00000 189 -6.5688 2.00000 190 -6.5674 2.00000 191 -6.5437 2.00000 192 -6.5338 2.00000 193 -6.4740 2.00000 194 -6.4712 2.00000 195 -6.4447 2.00000 196 -6.3909 2.00000 197 -6.3737 2.00000 198 -6.3447 2.00000 199 -6.3351 2.00000 200 -6.3174 2.00000 201 -6.2792 2.00000 202 -6.2627 2.00000 203 -6.1976 2.00000 204 -6.1743 2.00000 205 -6.1456 2.00000 206 -6.1018 2.00000 207 -6.0863 2.00000 208 -6.0386 2.00000 209 -6.0333 2.00000 210 -6.0077 2.00000 211 -5.9778 2.00000 212 -5.9578 2.00000 213 -5.9430 2.00000 214 -5.8864 2.00000 215 -5.8440 2.00000 216 -5.8244 2.00000 217 -5.7783 2.00000 218 -5.7414 2.00000 219 -5.7394 2.00000 220 -5.6794 2.00000 221 -5.6220 2.00000 222 -5.6105 2.00000 223 -5.5901 2.00000 224 -5.5254 2.00000 225 -5.5024 2.00000 226 -5.4879 2.00000 227 -5.4051 2.00000 228 -5.3904 2.00000 229 -5.3900 2.00000 230 -5.3466 2.00000 231 -5.3447 2.00000 232 -5.2930 2.00000 233 -5.2897 2.00000 234 -5.2218 2.00000 235 -5.1917 2.00000 236 -5.1575 2.00000 237 -5.1054 2.00000 238 -5.0840 2.00000 239 -4.9872 2.00000 240 -4.9857 2.00000 241 -4.9603 2.00000 242 -4.9453 2.00000 243 -4.9213 2.00000 244 -4.9079 2.00000 245 -4.8851 2.00000 246 -4.8720 2.00000 247 -4.8397 2.00000 248 -4.8364 2.00000 249 -4.6983 2.00000 250 -4.6869 2.00000 251 -4.5827 2.00000 252 -4.5712 2.00000 253 -4.5415 2.00000 254 -4.5345 2.00000 255 -4.5169 2.00000 256 -4.5159 2.00000 257 -4.4823 2.00000 258 -4.4766 2.00000 259 -4.4722 2.00000 260 -4.4485 2.00000 261 -4.4182 2.00000 262 -4.3883 2.00000 263 -4.3079 2.00000 264 -4.3048 2.00000 265 -4.2898 2.00000 266 -4.2897 2.00000 267 -4.2774 2.00000 268 -4.2650 2.00000 269 -4.1213 2.00000 270 -4.1186 2.00000 271 -4.0708 2.00000 272 -4.0636 2.00000 273 -3.8669 2.00000 274 -3.8643 2.00000 275 -3.7735 2.00000 276 -3.7564 2.00000 277 -3.6933 2.00000 278 -3.6901 2.00000 279 -3.5132 2.00000 280 -3.5054 2.00000 281 0.3250 0.00000 282 0.4717 0.00000 283 1.1249 0.00000 284 1.1526 0.00000 285 1.4714 0.00000 286 1.5865 0.00000 287 1.9028 0.00000 288 2.2376 0.00000 289 2.2998 0.00000 290 2.4400 0.00000 291 2.4542 0.00000 292 2.4914 0.00000 293 2.6332 0.00000 294 2.6459 0.00000 295 2.7401 0.00000 296 2.8536 0.00000 297 2.9048 0.00000 298 2.9366 0.00000 299 2.9946 0.00000 300 3.0604 0.00000 301 3.0764 0.00000 302 3.0909 0.00000 303 3.1761 0.00000 304 3.1907 0.00000 305 3.2287 0.00000 306 3.3006 0.00000 307 3.3285 0.00000 308 3.3472 0.00000 309 3.3582 0.00000 310 3.4239 0.00000 311 3.4312 0.00000 312 3.4503 0.00000 313 3.4941 0.00000 314 3.5122 0.00000 315 3.5444 0.00000 316 3.5590 0.00000 317 3.6356 0.00000 318 3.7163 0.00000 319 3.7237 0.00000 320 3.8023 0.00000 321 3.8340 0.00000 322 3.8511 0.00000 323 3.8674 0.00000 324 3.9263 0.00000 325 3.9276 0.00000 326 3.9798 0.00000 327 4.0071 0.00000 328 4.0161 0.00000 329 4.0783 0.00000 330 4.0963 0.00000 331 4.1026 0.00000 332 4.1696 0.00000 333 4.1967 0.00000 334 4.2205 0.00000 335 4.2273 0.00000 336 4.2796 0.00000 337 4.2908 0.00000 338 4.3168 0.00000 339 4.3271 0.00000 340 4.3729 0.00000 341 4.3795 0.00000 342 4.4528 0.00000 343 4.4711 0.00000 344 4.4784 0.00000 345 4.4899 0.00000 346 4.4986 0.00000 347 4.5028 0.00000 348 4.5926 0.00000 349 4.6034 0.00000 350 4.6106 0.00000 351 4.6225 0.00000 352 4.7020 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8336 2.00000 2 -31.8336 2.00000 3 -31.6107 2.00000 4 -31.6039 2.00000 5 -31.3535 2.00000 6 -31.3535 2.00000 7 -31.0769 2.00000 8 -31.0746 2.00000 9 -27.3785 2.00000 10 -27.3781 2.00000 11 -26.8347 2.00000 12 -26.8322 2.00000 13 -26.6084 2.00000 14 -26.6081 2.00000 15 -25.9510 2.00000 16 -25.9493 2.00000 17 -24.3444 2.00000 18 -24.3443 2.00000 19 -24.1989 2.00000 20 -24.1989 2.00000 21 -23.9618 2.00000 22 -23.9618 2.00000 23 -23.9097 2.00000 24 -23.8692 2.00000 25 -23.5918 2.00000 26 -23.5269 2.00000 27 -23.5054 2.00000 28 -23.5025 2.00000 29 -23.4511 2.00000 30 -23.4429 2.00000 31 -23.3424 2.00000 32 -23.3062 2.00000 33 -23.1204 2.00000 34 -23.1201 2.00000 35 -22.8426 2.00000 36 -22.8417 2.00000 37 -22.8137 2.00000 38 -22.8101 2.00000 39 -22.7379 2.00000 40 -22.7375 2.00000 41 -22.6680 2.00000 42 -22.6660 2.00000 43 -22.5045 2.00000 44 -22.5045 2.00000 45 -22.4968 2.00000 46 -22.4965 2.00000 47 -22.4183 2.00000 48 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-12.5904 2.00000 99 -12.4359 2.00000 100 -12.4124 2.00000 101 -12.1258 2.00000 102 -12.1253 2.00000 103 -11.9434 2.00000 104 -11.9431 2.00000 105 -11.7576 2.00000 106 -11.7464 2.00000 107 -11.6853 2.00000 108 -11.5867 2.00000 109 -11.5032 2.00000 110 -11.4686 2.00000 111 -11.3943 2.00000 112 -11.3743 2.00000 113 -11.2463 2.00000 114 -11.2402 2.00000 115 -11.1274 2.00000 116 -11.0001 2.00000 117 -10.7928 2.00000 118 -10.7849 2.00000 119 -10.6019 2.00000 120 -10.5831 2.00000 121 -10.4164 2.00000 122 -10.4087 2.00000 123 -10.3818 2.00000 124 -10.3791 2.00000 125 -10.2447 2.00000 126 -10.1539 2.00000 127 -10.1468 2.00000 128 -10.1150 2.00000 129 -10.0481 2.00000 130 -10.0467 2.00000 131 -9.9940 2.00000 132 -9.9722 2.00000 133 -9.9111 2.00000 134 -9.8899 2.00000 135 -9.6550 2.00000 136 -9.6400 2.00000 137 -9.6110 2.00000 138 -9.6063 2.00000 139 -9.4292 2.00000 140 -9.3675 2.00000 141 -9.3526 2.00000 142 -9.3172 2.00000 143 -9.3085 2.00000 144 -9.2794 2.00000 145 -9.2408 2.00000 146 -9.1688 2.00000 147 -9.0963 2.00000 148 -9.0920 2.00000 149 -9.0858 2.00000 150 -9.0765 2.00000 151 -9.0406 2.00000 152 -8.8797 2.00000 153 -8.8185 2.00000 154 -8.8184 2.00000 155 -8.7610 2.00000 156 -8.6351 2.00000 157 -8.5194 2.00000 158 -8.4382 2.00000 159 -8.4193 2.00000 160 -8.2600 2.00000 161 -8.2464 2.00000 162 -8.0678 2.00000 163 -8.0532 2.00000 164 -8.0220 2.00000 165 -7.5934 2.00000 166 -7.5906 2.00000 167 -7.3124 2.00000 168 -7.2972 2.00000 169 -7.2225 2.00000 170 -7.2094 2.00000 171 -7.1669 2.00000 172 -7.1331 2.00000 173 -7.0529 2.00000 174 -7.0524 2.00000 175 -7.0486 2.00000 176 -7.0245 2.00000 177 -6.8765 2.00000 178 -6.8705 2.00000 179 -6.8332 2.00000 180 -6.8102 2.00000 181 -6.7135 2.00000 182 -6.7108 2.00000 183 -6.6945 2.00000 184 -6.6894 2.00000 185 -6.6655 2.00000 186 -6.6628 2.00000 187 -6.6100 2.00000 188 -6.6069 2.00000 189 -6.5437 2.00000 190 -6.5403 2.00000 191 -6.5326 2.00000 192 -6.4864 2.00000 193 -6.4751 2.00000 194 -6.4455 2.00000 195 -6.4365 2.00000 196 -6.3710 2.00000 197 -6.3570 2.00000 198 -6.3492 2.00000 199 -6.3457 2.00000 200 -6.3119 2.00000 201 -6.2688 2.00000 202 -6.2612 2.00000 203 -6.2436 2.00000 204 -6.2272 2.00000 205 -6.1505 2.00000 206 -6.0813 2.00000 207 -6.0745 2.00000 208 -6.0590 2.00000 209 -6.0376 2.00000 210 -5.9883 2.00000 211 -5.9788 2.00000 212 -5.9394 2.00000 213 -5.9207 2.00000 214 -5.8627 2.00000 215 -5.8276 2.00000 216 -5.7945 2.00000 217 -5.7869 2.00000 218 -5.7422 2.00000 219 -5.7402 2.00000 220 -5.7313 2.00000 221 -5.6436 2.00000 222 -5.5847 2.00000 223 -5.5844 2.00000 224 -5.5386 2.00000 225 -5.5273 2.00000 226 -5.4957 2.00000 227 -5.4136 2.00000 228 -5.3921 2.00000 229 -5.3802 2.00000 230 -5.3401 2.00000 231 -5.3308 2.00000 232 -5.3225 2.00000 233 -5.2378 2.00000 234 -5.2199 2.00000 235 -5.2165 2.00000 236 -5.1867 2.00000 237 -5.1106 2.00000 238 -5.0764 2.00000 239 -5.0022 2.00000 240 -4.9992 2.00000 241 -4.9465 2.00000 242 -4.9440 2.00000 243 -4.9439 2.00000 244 -4.9110 2.00000 245 -4.8967 2.00000 246 -4.8854 2.00000 247 -4.8455 2.00000 248 -4.8389 2.00000 249 -4.6875 2.00000 250 -4.6643 2.00000 251 -4.6096 2.00000 252 -4.6036 2.00000 253 -4.5980 2.00000 254 -4.5781 2.00000 255 -4.5351 2.00000 256 -4.5045 2.00000 257 -4.4733 2.00000 258 -4.4649 2.00000 259 -4.4599 2.00000 260 -4.4479 2.00000 261 -4.4214 2.00000 262 -4.3945 2.00000 263 -4.3038 2.00000 264 -4.3018 2.00000 265 -4.2879 2.00000 266 -4.2804 2.00000 267 -4.2776 2.00000 268 -4.2625 2.00000 269 -4.1261 2.00000 270 -4.1164 2.00000 271 -4.0666 2.00000 272 -4.0569 2.00000 273 -3.8653 2.00000 274 -3.8631 2.00000 275 -3.7740 2.00000 276 -3.7588 2.00000 277 -3.6983 2.00000 278 -3.6965 2.00000 279 -3.5214 2.00000 280 -3.5026 2.00000 281 0.5757 0.00000 282 0.5769 0.00000 283 1.1095 0.00000 284 1.1313 0.00000 285 1.6709 0.00000 286 1.7150 0.00000 287 1.9331 0.00000 288 1.9567 0.00000 289 2.0590 0.00000 290 2.2681 0.00000 291 2.3508 0.00000 292 2.4172 0.00000 293 2.4919 0.00000 294 2.5517 0.00000 295 2.6407 0.00000 296 2.7502 0.00000 297 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-.312E-05 -.609E-06 -.270E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.22944 7.99201 3.58320 0.076271 0.074545 -0.053768 5.24960 8.18387 6.20596 -0.034171 -0.011348 0.024698 5.61775 12.98411 6.32737 0.072314 0.012172 0.117284 5.62221 2.82697 5.69590 -0.032082 0.028779 -0.014412 0.17216 0.03579 6.37752 -0.076271 -0.074545 0.053768 3.15200 -0.15607 3.75476 0.034171 0.011348 -0.024698 2.77939 5.20083 4.26482 0.032082 -0.028779 0.014412 2.78385 11.09929 3.63336 -0.072314 -0.012172 -0.117284 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.09891 4.22464 0.69751 -0.210824 0.135018 0.098363 1.76416 12.93249 8.43255 0.097429 -0.212013 0.123252 5.74412 0.31568 1.51033 0.061681 -0.092036 0.034189 2.65748 7.71212 8.45039 -0.061681 0.092036 -0.034189 6.63744 11.15091 1.52817 -0.097429 0.212013 -0.123252 6.30269 3.80316 9.26321 0.210824 -0.135018 -0.098363 8.59261 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6.96291 -0.002364 -0.013591 0.037066 ----------------------------------------------------------------------------------- total drift: -0.000029 -0.000018 0.000195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6888901155 eV energy without entropy= -675.6888901155 energy(sigma->0) = -675.68889012 d Force = 0.1014631E-01[-0.338E-01, 0.541E-01] d Energy = 0.1060284E-01-0.457E-03 d Force = 0.1119759E+03[ 0.112E+03, 0.112E+03] d Ewald = 0.1119757E+03 0.177E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9876267E-02 (-0.6061342E+00) number of electron 559.9999932 magnetization augmentation part 34.6887430 magnetization free energy = -0.666424942103E+03 energy without entropy= -0.666424942103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1327094E-01 (-0.1489490E-01) number of electron 559.9999932 magnetization augmentation part 34.6885006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.666438213041E+03 energy without entropy= -0.666438213041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7239091E-03 (-0.3594056E-03) number of electron 559.9999932 magnetization augmentation part 34.6885358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 1.0769 1.6564 free energy = -0.666437489131E+03 energy without entropy= -0.666437489131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1141415E-03 (-0.2446219E-03) number of electron 559.9999932 magnetization augmentation part 34.6884043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 1.9230 0.9649 0.9649 free energy = -0.666437374990E+03 energy without entropy= -0.666437374990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2106557E-05 (-0.4214649E-04) number of electron 559.9999932 magnetization augmentation part 34.6884043 magnetization free energy = -0.666437377096E+03 energy without entropy= -0.666437377096E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 = -675.6950843484 eV energy without entropy= -675.6950843484 energy(sigma->0) = -675.69508435 d Force = 0.6436168E-02[-0.140E-03, 0.130E-01] d Energy = 0.6194233E-02 0.242E-03 d Force =-0.4313490E+02[-0.431E+02,-0.432E+02] d Ewald =-0.4313489E+02-0.738E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2244702E-01 (-0.9760053E+00) number of electron 559.9999903 magnetization augmentation part 34.6753728 magnetization free energy = -0.666459822015E+03 energy without entropy= -0.666459822015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2114818E-01 (-0.2381930E-01) number of electron 559.9999903 magnetization augmentation part 34.6830090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 0.9190 free energy = -0.666480970194E+03 energy without entropy= -0.666480970194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1184560E-02 (-0.5733191E-03) number of electron 559.9999903 magnetization augmentation part 34.6786661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 1.0575 1.8249 free energy = -0.666479785634E+03 energy without entropy= -0.666479785634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2520906E-03 (-0.5134528E-03) number of electron 559.9999903 magnetization augmentation part 34.6750075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.0949 0.9473 0.9473 free energy = -0.666479533543E+03 energy without entropy= -0.666479533543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4937546E-04 (-0.9976900E-04) number of electron 559.9999903 magnetization augmentation part 34.6750075 magnetization free energy = -0.666479484168E+03 energy without entropy= -0.666479484168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6180 2 -39.1002 3 -38.3516 4 -38.8816 5 -38.6180 6 -39.1002 7 -38.8816 8 -38.3516 9 -42.5608 10 -42.6948 11 -44.5101 12 -43.3583 13 -43.8115 14 -43.8115 15 -43.3583 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9.13002 0.18194 0.237143 0.096196 0.014174 0.76406 2.15136 0.86085 -0.050395 -0.102994 -0.001221 0.52635 13.34726 0.56104 0.023754 0.065075 -0.019990 2.28600 1.71108 0.67000 0.029816 -0.011187 -0.042103 1.91791 13.92846 0.28179 0.024465 -0.065642 0.016026 7.59536 1.99625 3.75151 -0.025731 -0.060747 -0.022567 7.65380 14.19748 4.36834 -0.045685 -0.104757 -0.011317 7.52285 3.24307 2.82232 0.023274 0.022612 -0.011636 7.12588 13.22580 3.25767 -0.039302 -0.068089 0.113576 5.63679 -0.10737 5.88401 0.078507 0.010366 0.017497 4.56653 0.15131 6.96382 -0.042775 0.001353 0.029905 ----------------------------------------------------------------------------------- total drift: -0.000020 -0.000018 0.000227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7338278633 eV energy without entropy= -675.7338278633 energy(sigma->0) = -675.73382786 d Force = 0.3888528E-01[ 0.314E-01, 0.463E-01] d Energy = 0.3874351E-01 0.142E-03 d Force = 0.5726341E+02[ 0.573E+02, 0.572E+02] d Ewald = 0.5726351E+02-0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038744 1 .order -0.038885 -0.046328 -0.031443 (g-gl).g = 0.172E+00 g.g = 0.168E+00 gl.gl = 0.250E+00 g(Force) = 0.168E+00 g(Stress)= 0.000E+00 ortho = 0.894E-03 gamma = 0.68885 trial = 0.27465 opt step = 0.85483 (harmonic = 0.85483) maximal distance =0.04216321 next E = -675.767181 (d E = -0.07210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5171164E-01 (-0.4347203E+01) number of electron 559.9999899 magnetization augmentation part 34.6496809 magnetization free energy = -0.666427821903E+03 energy without entropy= -0.666427821903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9629709E-01 (-0.1082640E+00) number of electron 559.9999899 magnetization augmentation part 34.6683232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.666524118994E+03 energy without entropy= -0.666524118994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5190020E-02 (-0.2545697E-02) number of electron 559.9999899 magnetization augmentation part 34.6565776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 1.0553 1.8226 free energy = -0.666518928974E+03 energy without entropy= -0.666518928974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1119425E-02 (-0.2375642E-02) number of electron 559.9999899 magnetization augmentation part 34.6473343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.0840 0.9524 0.9524 free energy = -0.666517809549E+03 energy without entropy= -0.666517809549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2504062E-03 (-0.4722187E-03) number of electron 559.9999899 magnetization augmentation part 34.6510806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.5505 1.0242 1.0242 0.8186 free energy = -0.666517559143E+03 energy without entropy= -0.666517559143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9018233E-04 (-0.1072963E-03) number of electron 559.9999899 magnetization augmentation part 34.6519241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.6051 1.0274 1.0274 0.9961 0.9961 free energy = -0.666517649326E+03 energy without entropy= -0.666517649326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2918026E-04 (-0.8449747E-05) number of electron 559.9999899 magnetization augmentation part 34.6519241 magnetization free energy = -0.666517678506E+03 energy without entropy= -0.666517678506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6215 2 -39.0924 3 -38.3691 4 -38.8864 5 -38.6215 6 -39.0924 7 -38.8864 8 -38.3691 9 -42.5908 10 -42.6999 11 -44.5371 12 -43.3359 13 -43.7886 14 -43.7886 15 -43.3359 16 -44.5371 17 -97.5683 18 -98.4270 19 -98.1814 20 -98.9450 21 -98.4270 22 -97.5683 23 -98.9451 24 -98.1814 25 -97.7691 26 -97.1106 27 -97.4501 28 -96.6582 29 -97.7691 30 -97.1106 31 -96.6582 32 -97.4501 33 -77.5249 34 -78.8672 35 -77.3892 36 -78.0161 37 -76.9523 38 -78.3013 39 -77.0699 40 -77.6824 41 -78.1024 42 -78.5819 43 -78.0502 44 -78.4780 45 -77.4108 46 -78.2373 47 -77.6517 48 -78.3302 49 -79.6266 50 -77.8713 51 -78.8897 52 -78.8116 53 -79.1960 54 -77.4298 55 -77.1785 56 -79.6888 57 -78.6773 58 -79.1648 59 -78.0357 60 -78.8672 61 -77.5249 62 -78.0161 63 -77.3892 64 -78.3013 65 -76.9523 66 -77.6824 67 -77.0699 68 -78.5819 69 -78.1024 70 -78.4780 71 -78.0502 72 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----------------------------------------------------------------------------------- total drift: 0.000013 -0.000041 0.000139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7649499103 eV energy without entropy= -675.7649499103 energy(sigma->0) = -675.76494991 d Force = 0.3072049E-01[-0.498E-02, 0.664E-01] d Energy = 0.3112205E-01-0.402E-03 d Force = 0.1214506E+03[ 0.122E+03, 0.121E+03] d Ewald = 0.1214518E+03-0.123E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2179241E-01 (-0.5897146E+00) number of electron 559.9999931 magnetization augmentation part 34.6486697 magnetization free energy = -0.666539441733E+03 energy without entropy= -0.666539441733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1261652E-01 (-0.1392572E-01) number of electron 559.9999931 magnetization augmentation part 34.6503481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.666552058257E+03 energy without entropy= -0.666552058257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6257511E-03 (-0.3217089E-03) number of electron 559.9999931 magnetization augmentation part 34.6489188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 1.0002 1.9164 free energy = -0.666551432506E+03 energy without entropy= -0.666551432506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1034293E-03 (-0.2990852E-03) number of electron 559.9999931 magnetization augmentation part 34.6478287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 2.1307 0.8808 0.8808 free energy = -0.666551329077E+03 energy without entropy= -0.666551329077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5133421E-05 (-0.5731238E-04) number of electron 559.9999931 magnetization augmentation part 34.6478287 magnetization free energy = -0.666551323944E+03 energy without entropy= -0.666551323944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.091767 0.195975 -0.132484 3.79736 9.28957 8.60102 0.081356 0.102791 -0.082716 4.57712 6.65270 8.52339 0.001872 -0.095781 -0.087298 2.17345 11.01125 8.05422 0.305771 0.008975 -0.068076 2.46994 5.59974 8.46672 0.073589 -0.149608 -0.116664 8.67293 13.45611 6.55860 -0.015918 -0.061823 0.052743 8.72138 2.62431 6.44076 -0.050880 0.106965 0.207930 4.08552 10.59923 6.55722 -0.022904 0.027677 0.274652 4.16065 5.01126 6.74527 -0.028072 0.013802 -0.013067 0.81128 8.09008 9.19495 -0.031466 -0.084088 -0.058408 2.69970 7.26670 0.17518 0.052903 -0.007767 -0.049124 7.53616 10.81306 5.84278 -0.005908 0.108561 0.001328 7.39235 5.13431 5.73071 0.189220 -0.372714 0.151315 2.16815 14.43324 9.76760 -0.305330 0.035096 0.014797 2.33556 1.31926 9.72520 -0.063420 -0.100633 0.030948 7.42369 9.90825 9.61679 -0.320919 0.013269 -0.006366 6.82126 5.71446 9.62849 0.006587 -0.036348 -0.041162 0.85588 10.83707 5.78874 0.040732 0.054311 0.300412 0.69848 5.05190 6.21622 -0.014492 0.172051 -0.084699 2.92446 8.20141 3.09873 -0.077996 0.118337 -0.018799 3.96427 3.78889 0.92582 -0.084019 0.103400 -0.039269 4.01325 12.41313 1.20232 -0.022487 0.026566 0.107114 9.32815 3.98676 1.46518 0.000562 -0.078276 0.035441 8.48378 11.80052 1.43119 0.124852 -0.035777 0.019752 1.44472 5.59104 1.87712 0.003271 0.052993 0.096922 1.16634 10.90947 1.41796 -0.321556 -0.094817 0.197389 8.77631 6.38247 1.35838 0.091767 -0.195975 0.132484 8.78859 9.41224 1.36101 0.108782 0.077483 0.146861 3.82448 1.37510 1.43734 -0.001872 0.095781 0.087298 4.60424 14.79383 1.35971 -0.081356 -0.102791 0.082716 5.93166 2.42806 1.49401 -0.073589 0.149608 0.116664 6.22815 13.07215 1.90651 -0.305771 -0.008975 0.068076 9.28205 5.40349 3.51997 0.050880 -0.106965 -0.207930 9.33050 10.62729 3.40213 0.015918 0.061823 -0.052743 4.24095 3.01654 3.21545 0.028072 -0.013802 0.013067 4.31608 13.48417 3.40351 0.022904 -0.027677 -0.274652 7.59032 -0.06228 0.76578 0.031466 0.084088 0.058408 5.70190 0.76110 9.78554 -0.052903 0.007767 0.049124 1.00925 2.89349 4.23002 -0.189220 0.372714 -0.151315 0.86544 13.27034 4.11794 0.005908 -0.108561 -0.001328 6.06604 6.70854 0.23552 0.063420 0.100633 -0.030948 6.23345 9.65016 0.19312 0.305330 -0.035096 -0.014797 1.58035 2.31334 0.33223 -0.006587 0.036348 0.041162 0.97792 14.17515 0.34394 0.320919 -0.013269 0.006366 7.70312 2.97590 3.74450 0.014492 -0.172051 0.084699 7.54572 13.24633 4.17199 -0.040732 -0.054311 -0.300412 5.47714 -0.17361 6.86199 0.077996 -0.118337 0.018799 0.08729 8.21093 8.51757 -0.001147 -0.001922 -0.004297 0.37380 7.69204 9.96762 0.090425 0.125752 -0.034607 2.19086 7.59681 0.94604 0.123199 -0.100376 -0.129185 2.84179 8.04478 -0.39273 -0.083521 -0.095202 0.042310 6.92633 10.49366 5.12948 -0.028513 -0.058793 -0.106965 6.77427 5.49482 5.03982 -0.204746 0.191503 -0.264305 7.81235 10.02981 6.37420 0.005006 -0.030496 0.018755 7.70439 5.92100 6.24035 0.040939 0.141491 0.076999 2.83621 15.14287 9.67750 -0.039553 0.067725 -0.030085 2.92597 1.74574 9.07794 -0.008219 -0.024796 -0.017666 1.31912 14.94166 9.77943 0.073457 -0.199843 -0.033419 1.43421 1.59111 9.44393 0.050936 -0.074714 -0.057350 7.88314 10.73807 9.38953 0.071957 0.113377 -0.027655 7.62943 5.89437 9.10649 -0.009721 0.133574 0.018623 6.48320 10.17817 9.67393 0.257014 -0.013780 -0.034697 6.09448 6.31572 9.28599 0.049018 -0.021977 0.052109 0.75140 9.88613 5.59568 0.035479 0.014270 0.011560 0.80245 6.03496 6.20888 0.009714 -0.105761 0.017504 1.27296 10.86550 6.70606 0.028160 0.050868 -0.151214 0.87542 4.79099 7.14257 -0.009431 -0.034236 0.005207 2.76804 8.14472 4.06504 -0.054691 -0.034069 0.016517 3.84776 7.89493 2.98858 0.100100 -0.035650 0.002998 8.31432 -0.18313 1.44316 0.001147 0.001922 0.004297 8.02780 0.33576 -0.00690 -0.090425 -0.125752 0.034607 6.21074 0.43099 9.01469 -0.123199 0.100376 0.129185 5.55981 -0.01698 10.35346 0.083521 0.095202 -0.042310 1.62733 2.53298 4.92090 0.204746 -0.191503 0.264305 1.47527 13.58974 4.83125 0.028513 0.058793 0.106965 0.69721 2.10680 3.72037 -0.040939 -0.141491 -0.076999 0.58925 14.05359 3.58653 -0.005006 0.030496 -0.018755 5.47563 6.28206 0.88278 0.008219 0.024796 0.017666 5.56539 8.94053 0.28323 0.039553 -0.067725 0.030085 6.96740 6.43669 0.51679 -0.050936 0.074714 0.057350 7.08249 9.14174 0.18129 -0.073457 0.199843 0.033419 0.77217 2.13343 0.85423 0.009721 -0.133574 -0.018623 0.51846 13.34533 0.57120 -0.071957 -0.113377 0.027655 2.30712 1.71208 0.67473 -0.049018 0.021977 -0.052109 1.91840 13.90523 0.28680 -0.257014 0.013780 0.034697 7.59915 1.99284 3.75184 -0.009714 0.105761 -0.017504 7.65020 14.19727 4.36504 -0.035479 -0.014270 -0.011560 7.52618 3.23681 2.81815 0.009431 0.034236 -0.005207 7.12864 13.21790 3.25466 -0.028160 -0.050868 0.151214 5.63356 -0.11692 5.89569 0.054691 0.034069 -0.016517 4.55384 0.13287 6.97215 -0.100100 0.035650 -0.002998 ----------------------------------------------------------------------------------- total drift: 0.000009 -0.000052 0.000101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7949254169 eV energy without entropy= -675.7949254169 energy(sigma->0) = -675.79492542 d Force = 0.2966734E-01[ 0.264E-01, 0.329E-01] d Energy = 0.2997551E-01-0.308E-03 d Force = 0.3422093E+02[ 0.343E+02, 0.342E+02] d Ewald = 0.3422093E+02 0.385E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029976 1 .order -0.029667 -0.032924 -0.026411 (g-gl).g = 0.296E+00 g.g = 0.293E+00 gl.gl = 0.168E+00 g(Force) = 0.293E+00 g(Stress)= 0.000E+00 ortho =-0.858E-02 gamma = 1.76345 trial = 0.11866 opt step = 0.47466 (harmonic = 0.59980) maximal distance =0.04293397 next E = -675.848160 (d E = -0.08321) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4931291E-01 (-0.5292525E+01) number of electron 560.0000027 magnetization augmentation part 34.6365883 magnetization free energy = -0.666502016170E+03 energy without entropy= -0.666502016170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1149783E+00 (-0.1269448E+00) number of electron 560.0000027 magnetization augmentation part 34.6464786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.666616994443E+03 energy without entropy= -0.666616994443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5752651E-02 (-0.2900406E-02) number of electron 560.0000027 magnetization augmentation part 34.6380182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 0.9969 1.9162 free energy = -0.666611241792E+03 energy without entropy= -0.666611241792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1269017E-02 (-0.2745711E-02) number of electron 560.0000027 magnetization augmentation part 34.6323636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 2.1182 0.8937 0.8937 free energy = -0.666609972775E+03 energy without entropy= -0.666609972775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2920793E-03 (-0.5352258E-03) number of electron 560.0000027 magnetization augmentation part 34.6342139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 2.3699 0.8546 0.9758 0.9758 free energy = -0.666609680695E+03 energy without entropy= -0.666609680695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2967921E-04 (-0.1344828E-03) number of electron 560.0000027 magnetization augmentation part 34.6346132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.4141 1.1260 1.1260 0.9074 0.9074 free energy = -0.666609710375E+03 energy without entropy= -0.666609710375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4701508E-04 (-0.1080175E-04) number of electron 560.0000027 magnetization augmentation part 34.6346132 magnetization free energy = -0.666609757390E+03 energy without entropy= -0.666609757390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6451 2 -39.0812 3 -38.4009 4 -38.8606 5 -38.6451 6 -39.0812 7 -38.8606 8 -38.4009 9 -42.6221 10 -42.6623 11 -44.5008 12 -43.3195 13 -43.7840 14 -43.7840 15 -43.3195 16 -44.5008 17 -97.5880 18 -98.4430 19 -98.1977 20 -98.9141 21 -98.4430 22 -97.5880 23 -98.9142 24 -98.1977 25 -97.7884 26 -97.1055 27 -97.4331 28 -96.6625 29 -97.7884 30 -97.1055 31 -96.6625 32 -97.4331 33 -77.5118 34 -78.7763 35 -77.3542 36 -77.9811 37 -77.0248 38 -78.2857 39 -77.1043 40 -77.7711 41 -78.1042 42 -78.5998 43 -78.0841 44 -78.4623 45 -77.4122 46 -78.2554 47 -77.6664 48 -78.2957 49 -79.6182 50 -77.9038 51 -78.8878 52 -78.7512 53 -79.1329 54 -77.4360 55 -77.1675 56 -79.6224 57 -78.7014 58 -79.1381 59 -78.0771 60 -78.7763 61 -77.5118 62 -77.9811 63 -77.3542 64 -78.2857 65 -77.0248 66 -77.7711 67 -77.1043 68 -78.5998 69 -78.1042 70 -78.4623 71 -78.0841 72 -78.2554 73 -77.4122 74 -78.2957 75 -77.6664 76 -79.6182 77 -77.9038 78 -78.7512 79 -78.8878 80 -77.4360 81 -79.1329 82 -79.6224 83 -77.1675 84 -79.1381 85 -78.7014 86 -78.0771 87 -42.5823 88 -43.5443 89 -41.5310 90 -41.9935 91 -42.3567 92 -41.9010 93 -42.3721 94 -42.2308 95 -42.5589 96 -41.3680 97 -42.4197 98 -41.1089 99 -41.0273 100 -43.2394 101 -41.1640 102 -42.5554 103 -42.6143 104 -42.6187 105 -41.6838 106 -42.6305 107 -42.0878 108 -41.8173 109 -42.5824 110 -43.5445 111 -41.5310 112 -41.9934 113 -41.9009 114 -42.3567 115 -42.2309 116 -42.3722 117 -41.3679 118 -42.5589 119 -41.1089 120 -42.4196 121 -43.2394 122 -41.0274 123 -42.5555 124 -41.1640 125 -42.6187 126 -42.6143 127 -42.6305 128 -41.6838 129 -42.0877 130 -41.8173 E-fermi : -3.2282 XC(G=0): -4.2465 alpha+bet : -3.3226 Fermi energy: -3.2282335797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8126 2.00000 2 -31.8126 2.00000 3 -31.5950 2.00000 4 -31.5889 2.00000 5 -31.3799 2.00000 6 -31.3799 2.00000 7 -31.1241 2.00000 8 -31.1222 2.00000 9 -27.2955 2.00000 10 -27.2952 2.00000 11 -26.8469 2.00000 12 -26.8444 2.00000 13 -26.5089 2.00000 14 -26.5087 2.00000 15 -25.9143 2.00000 16 -25.9126 2.00000 17 -24.2208 2.00000 18 -24.2208 2.00000 19 -24.1923 2.00000 20 -24.1923 2.00000 21 -23.8300 2.00000 22 -23.7873 2.00000 23 -23.7058 2.00000 24 -23.7057 2.00000 25 -23.6033 2.00000 26 -23.5308 2.00000 27 -23.4009 2.00000 28 -23.3685 2.00000 29 -23.3671 2.00000 30 -23.3576 2.00000 31 -23.3318 2.00000 32 -23.3277 2.00000 33 -23.1281 2.00000 34 -23.1279 2.00000 35 -22.8524 2.00000 36 -22.8496 2.00000 37 -22.8130 2.00000 38 -22.8130 2.00000 39 -22.8022 2.00000 40 -22.8019 2.00000 41 -22.6848 2.00000 42 -22.6821 2.00000 43 -22.5464 2.00000 44 -22.5461 2.00000 45 -22.5026 2.00000 46 -22.5015 2.00000 47 -22.4114 2.00000 48 -22.4102 2.00000 49 -22.3394 2.00000 50 -22.3393 2.00000 51 -22.2426 2.00000 52 -22.2409 2.00000 53 -22.0494 2.00000 54 -22.0493 2.00000 55 -21.9109 2.00000 56 -21.9106 2.00000 57 -21.8465 2.00000 58 -21.8462 2.00000 59 -21.6976 2.00000 60 -21.6972 2.00000 61 -21.6163 2.00000 62 -21.6157 2.00000 63 -17.4638 2.00000 64 -17.4632 2.00000 65 -17.1096 2.00000 66 -17.1096 2.00000 67 -16.6920 2.00000 68 -16.6917 2.00000 69 -16.3387 2.00000 70 -16.3356 2.00000 71 -15.3733 2.00000 72 -15.3720 2.00000 73 -15.2830 2.00000 74 -15.2826 2.00000 75 -15.2708 2.00000 76 -15.2697 2.00000 77 -15.1751 2.00000 78 -15.1437 2.00000 79 -15.1192 2.00000 80 -15.0837 2.00000 81 -15.0753 2.00000 82 -15.0618 2.00000 83 -14.9233 2.00000 84 -14.9232 2.00000 85 -14.8865 2.00000 86 -14.8859 2.00000 87 -14.8476 2.00000 88 -14.8448 2.00000 89 -14.6637 2.00000 90 -14.6564 2.00000 91 -14.6462 2.00000 92 -14.6438 2.00000 93 -14.6181 2.00000 94 -14.5915 2.00000 95 -13.0213 2.00000 96 -13.0206 2.00000 97 -12.6412 2.00000 98 -12.6279 2.00000 99 -12.5367 2.00000 100 -12.5010 2.00000 101 -12.0701 2.00000 102 -12.0693 2.00000 103 -11.9625 2.00000 104 -11.9622 2.00000 105 -11.7885 2.00000 106 -11.7593 2.00000 107 -11.5861 2.00000 108 -11.4907 2.00000 109 -11.4762 2.00000 110 -11.4461 2.00000 111 -11.3318 2.00000 112 -11.3169 2.00000 113 -11.1898 2.00000 114 -11.1621 2.00000 115 -11.1405 2.00000 116 -11.0708 2.00000 117 -10.7415 2.00000 118 -10.7311 2.00000 119 -10.6935 2.00000 120 -10.6834 2.00000 121 -10.4753 2.00000 122 -10.4446 2.00000 123 -10.3714 2.00000 124 -10.3544 2.00000 125 -10.2491 2.00000 126 -10.1816 2.00000 127 -10.1553 2.00000 128 -10.1286 2.00000 129 -10.0369 2.00000 130 -10.0207 2.00000 131 -9.9650 2.00000 132 -9.9642 2.00000 133 -9.9490 2.00000 134 -9.9186 2.00000 135 -9.6439 2.00000 136 -9.6299 2.00000 137 -9.6039 2.00000 138 -9.6009 2.00000 139 -9.4654 2.00000 140 -9.3551 2.00000 141 -9.3359 2.00000 142 -9.3102 2.00000 143 -9.3085 2.00000 144 -9.2741 2.00000 145 -9.2471 2.00000 146 -9.2066 2.00000 147 -9.0651 2.00000 148 -9.0335 2.00000 149 -9.0190 2.00000 150 -8.9787 2.00000 151 -8.9671 2.00000 152 -8.8640 2.00000 153 -8.7774 2.00000 154 -8.7622 2.00000 155 -8.7174 2.00000 156 -8.5978 2.00000 157 -8.5202 2.00000 158 -8.4025 2.00000 159 -8.3902 2.00000 160 -8.2482 2.00000 161 -8.2382 2.00000 162 -8.0487 2.00000 163 -7.9851 2.00000 164 -7.9811 2.00000 165 -7.5996 2.00000 166 -7.5809 2.00000 167 -7.3119 2.00000 168 -7.3090 2.00000 169 -7.2314 2.00000 170 -7.2243 2.00000 171 -7.0897 2.00000 172 -7.0666 2.00000 173 -7.0531 2.00000 174 -7.0346 2.00000 175 -7.0267 2.00000 176 -7.0118 2.00000 177 -6.9015 2.00000 178 -6.8542 2.00000 179 -6.8087 2.00000 180 -6.8056 2.00000 181 -6.7692 2.00000 182 -6.7502 2.00000 183 -6.7343 2.00000 184 -6.6926 2.00000 185 -6.6115 2.00000 186 -6.5871 2.00000 187 -6.5850 2.00000 188 -6.5662 2.00000 189 -6.5438 2.00000 190 -6.5355 2.00000 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----------------------------------------------------------------------------------------------- -.319E-04 -.143E-04 0.198E-04 0.568E-13 -.448E-12 0.810E-12 -.622E-14 0.280E-13 0.373E-13 -.468E-06 0.908E-06 0.247E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24410 7.98843 3.58038 0.043590 0.041561 -0.016609 5.24558 8.17313 6.21580 0.015157 -0.012467 0.002740 5.63030 12.98486 6.35590 0.055184 -0.009539 0.095994 5.62474 2.80453 5.70646 -0.030136 0.061960 -0.041939 0.15750 0.03937 6.38035 -0.043590 -0.041561 0.016609 3.15602 -0.14533 3.74492 -0.015157 0.012467 -0.002740 2.77686 5.22327 4.25426 0.030136 -0.061960 0.041939 2.77131 11.09854 3.60483 -0.055184 0.009539 -0.095994 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.05788 4.22620 0.68567 0.127608 -0.154466 0.013590 1.79991 12.93517 8.45470 0.064920 0.044620 0.093736 5.74766 0.33627 1.52711 0.073602 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0.036015 3.85964 7.90900 2.98180 -0.037511 -0.001830 0.048314 8.31514 -0.17080 1.43698 0.060335 -0.008402 0.062252 8.01778 0.31176 -0.02323 -0.069520 -0.106390 0.004252 6.18350 0.44023 9.00663 -0.110659 0.113203 0.136279 5.57628 0.00697 10.36986 0.070005 0.051838 -0.013424 1.63072 2.52533 4.92894 0.026504 -0.058531 0.067423 1.47960 13.59458 4.82934 0.014919 0.037410 0.102274 0.69739 2.09876 3.72469 -0.008629 -0.002893 -0.018760 0.59041 14.05787 3.58705 0.009631 -0.032829 0.007343 5.47161 6.30184 0.87437 0.115132 0.087473 -0.094843 5.57183 8.92594 0.25747 0.349108 0.122736 0.004774 6.97496 6.46889 0.54173 -0.166698 0.088309 0.004122 7.10157 9.15388 0.18119 -0.114818 0.137707 0.035776 0.77852 2.11752 0.84881 0.068316 -0.142596 -0.036530 0.51123 13.34230 0.57965 -0.058376 -0.095155 0.022186 2.32360 1.71299 0.67789 -0.123973 0.059068 -0.066862 1.91489 13.88711 0.29124 -0.100205 -0.032529 0.030224 7.60203 1.99153 3.75186 -0.006863 0.089865 -0.009761 7.64691 14.19689 4.36238 -0.041552 -0.006919 -0.037060 7.52884 3.23238 2.81418 0.034387 0.007509 0.132928 7.13074 13.21090 3.25484 -0.092934 -0.032046 -0.013152 5.63175 -0.12417 5.90487 0.037239 0.049309 -0.036015 4.54196 0.11880 6.97893 0.037511 0.001830 -0.048314 ----------------------------------------------------------------------------------- total drift: -0.000032 -0.000013 0.000044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8423501647 eV energy without entropy= -675.8423501647 energy(sigma->0) = -675.84235016 d Force = 0.4770803E-01[ 0.162E-01, 0.792E-01] d Energy = 0.4742475E-01 0.283E-03 d Force = 0.1033723E+03[ 0.104E+03, 0.103E+03] d Ewald = 0.1033726E+03-0.333E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1920244E-02 (-0.3496635E+00) number of electron 560.0000039 magnetization augmentation part 34.6312781 magnetization free energy = -0.666607790131E+03 energy without entropy= -0.666607790131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7513919E-02 (-0.8254334E-02) number of electron 560.0000039 magnetization augmentation part 34.6324400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 0.9253 free energy = -0.666615304050E+03 energy without entropy= -0.666615304050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3701920E-03 (-0.1880205E-03) number of electron 560.0000039 magnetization augmentation part 34.6315014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 0.9990 1.9504 free energy = -0.666614933858E+03 energy without entropy= -0.666614933858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3980338E-04 (-0.1766573E-03) number of electron 560.0000039 magnetization augmentation part 34.6306988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 2.1391 0.8835 0.8835 free energy = -0.666614894055E+03 energy without entropy= -0.666614894055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6779330E-05 (-0.3438604E-04) number of electron 560.0000039 magnetization augmentation part 34.6306988 magnetization free energy = -0.666614900834E+03 energy without entropy= -0.666614900834E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6502 2 -39.0779 3 -38.4089 4 -38.8535 5 -38.6502 6 -39.0779 7 -38.8535 8 -38.4089 9 -42.6293 10 -42.6529 11 -44.4904 12 -43.3171 13 -43.7815 14 -43.7815 15 -43.3171 16 -44.4904 17 -97.5938 18 -98.4450 19 -98.2020 20 -98.9053 21 -98.4450 22 -97.5938 23 -98.9053 24 -98.2020 25 -97.7916 26 -97.1032 27 -97.4302 28 -96.6623 29 -97.7916 30 -97.1032 31 -96.6623 32 -97.4302 33 -77.5106 34 -78.7538 35 -77.3467 36 -77.9700 37 -77.0449 38 -78.2819 39 -77.1075 40 -77.7885 41 -78.1035 42 -78.6023 43 -78.0917 44 -78.4553 45 -77.4164 46 -78.2588 47 -77.6686 48 -78.2860 49 -79.6144 50 -77.9081 51 -78.8887 52 -78.7386 53 -79.1206 54 -77.4347 55 -77.1668 56 -79.6061 57 -78.7074 58 -79.1308 59 -78.0854 60 -78.7538 61 -77.5106 62 -77.9700 63 -77.3467 64 -78.2819 65 -77.0449 66 -77.7885 67 -77.1075 68 -78.6023 69 -78.1035 70 -78.4553 71 -78.0917 72 -78.2588 73 -77.4164 74 -78.2860 75 -77.6686 76 -79.6144 77 -77.9081 78 -78.7386 79 -78.8887 80 -77.4347 81 -79.1206 82 -79.6061 83 -77.1668 84 -79.1308 85 -78.7074 86 -78.0854 87 -42.5821 88 -43.5425 89 -41.5354 90 -42.0032 91 -42.3549 92 -41.8665 93 -42.3651 94 -42.2098 95 -42.5240 96 -41.3564 97 -42.4075 98 -41.1000 99 -41.0250 100 -43.2216 101 -41.1709 102 -42.5347 103 -42.6200 104 -42.6160 105 -41.7034 106 -42.6133 107 -42.0993 108 -41.8134 109 -42.5822 110 -43.5426 111 -41.5354 112 -42.0031 113 -41.8664 114 -42.3549 115 -42.2099 116 -42.3652 117 -41.3563 118 -42.5240 119 -41.0999 120 -42.4075 121 -43.2216 122 -41.0250 123 -42.5348 124 -41.1709 125 -42.6160 126 -42.6200 127 -42.6134 128 -41.7034 129 -42.0992 130 -41.8134 E-fermi : -3.2277 XC(G=0): -4.2426 alpha+bet : -3.3226 Fermi energy: -3.2276625416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.133E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.24574 7.98805 3.58004 0.039354 0.040689 -0.010656 5.24516 8.17193 6.21687 0.019244 -0.013542 0.002306 5.63171 12.98494 6.35910 0.054698 -0.009379 0.093288 5.62499 2.80209 5.70758 -0.030405 0.069373 -0.044104 0.15587 0.03975 6.38068 -0.039354 -0.040689 0.010656 3.15644 -0.14413 3.74385 -0.019244 0.013542 -0.002306 2.77661 5.22571 4.25314 0.030405 -0.069373 0.044104 2.76989 11.09846 3.60162 -0.054698 0.009379 -0.093288 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.05362 4.22618 0.68431 0.149232 -0.176816 0.012745 1.80391 12.93556 8.45720 0.059614 0.072444 0.092310 5.74812 0.33857 1.52889 0.071638 -0.025816 -0.062811 2.65348 7.68923 8.43183 -0.071638 0.025816 0.062811 6.59769 11.14784 1.50352 -0.059614 -0.072444 -0.092310 6.34798 3.80162 9.27642 -0.149232 0.176816 -0.012745 8.60968 13.42055 8.08977 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0.075364 -0.006873 -0.059876 ----------------------------------------------------------------------------------- total drift: -0.000038 0.000007 0.000036 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8446752969 eV energy without entropy= -675.8446752969 energy(sigma->0) = -675.84467530 d Force = 0.2112006E-02[ 0.693E-04, 0.415E-02] d Energy = 0.2325132E-02-0.213E-03 d Force = 0.2670781E+02[ 0.267E+02, 0.267E+02] d Ewald = 0.2670782E+02-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2851578E-01 (-0.6875455E+00) number of electron 560.0000047 magnetization augmentation part 34.6545022 magnetization free energy = -0.666643409831E+03 energy without entropy= -0.666643409831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1484578E-01 (-0.1746888E-01) number of electron 560.0000047 magnetization augmentation part 34.6469480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.666658255610E+03 energy without entropy= -0.666658255610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1067951E-02 (-0.5169531E-03) number of electron 560.0000047 magnetization augmentation part 34.6494363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0342 1.8197 free energy = -0.666657187659E+03 energy without entropy= -0.666657187659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4939012E-04 (-0.3370798E-03) number of electron 560.0000047 magnetization augmentation part 34.6515597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.1509 0.9921 0.9921 free energy = -0.666657138269E+03 energy without entropy= -0.666657138269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3087932E-04 (-0.7100794E-04) number of electron 560.0000047 magnetization augmentation part 34.6515597 magnetization free energy = -0.666657107390E+03 energy without entropy= -0.666657107390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251840 Edisp (eV): -9.22435 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 100524.14758100264.28407************ -527.34458 -181.89449 416.68806 Hartree109759.53759109584.46284-99718.46434 -334.64533 -100.42642 330.28953 E(xc) -2503.93599 -2505.65473 -2504.53781 -0.45374 -1.65434 1.79796 Local ************************205588.06151 847.28306 209.84897 -726.61584 n-local -673.75860 -673.81260 -679.26992 -2.31089 6.84977 -3.80474 augment 154.74202 158.29368 159.50784 0.90999 3.78118 -0.20625 Kinetic 10196.28148 10253.12506 10233.06497 17.34056 64.59678 -19.92130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.70520 -9.89287 -7.75035 -0.77822 0.19997 0.27182 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8814569420 eV energy without entropy= -675.8814569420 energy(sigma->0) = -675.88145694 d Force = 0.3676718E-01[ 0.284E-01, 0.451E-01] d Energy = 0.3678165E-01-0.145E-04 d Force = 0.1235744E+01[ 0.128E+01, 0.119E+01] d Ewald = 0.1235598E+01 0.146E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036782 1 .order -0.036767 -0.045140 -0.028395 (g-gl).g = 0.171E+00 g.g = 0.216E+00 gl.gl = 0.293E+00 g(Force) = 0.216E+00 g(Stress)= 0.000E+00 ortho = 0.759E-03 gamma = 0.58406 trial = 0.20814 opt step = 0.56109 (harmonic = 0.56109) maximal distance =0.03213014 next E = -675.905517 (d E = -0.06084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7069835E-02 (-0.1978227E+01) number of electron 560.0000043 magnetization augmentation part 34.6898046 magnetization free energy = -0.666650068434E+03 energy without entropy= -0.666650068434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4281297E-01 (-0.5010347E-01) number of electron 560.0000043 magnetization augmentation part 34.6775455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 1.0260 free energy = -0.666692881408E+03 energy without entropy= -0.666692881408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3180201E-02 (-0.1478240E-02) number of electron 560.0000043 magnetization augmentation part 34.6808184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 1.0303 1.8454 free energy = -0.666689701207E+03 energy without entropy= -0.666689701207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2475230E-03 (-0.9516055E-03) number of electron 560.0000043 magnetization augmentation part 34.6840334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.1657 0.9944 0.9944 free energy = -0.666689453684E+03 energy without entropy= -0.666689453684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1194954E-03 (-0.2016571E-03) number of electron 560.0000043 magnetization augmentation part 34.6824063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.5199 1.0751 1.0751 0.7984 free energy = -0.666689334189E+03 energy without entropy= -0.666689334189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6087888E-04 (-0.3783965E-04) number of electron 560.0000043 magnetization augmentation part 34.6824063 magnetization free energy = -0.666689395068E+03 energy without entropy= -0.666689395068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6468 2 -39.0525 3 -38.4015 4 -38.8234 5 -38.6468 6 -39.0525 7 -38.8234 8 -38.4015 9 -42.6232 10 -42.6538 11 -44.4899 12 -43.3800 13 -43.7767 14 -43.7767 15 -43.3800 16 -44.4899 17 -97.5768 18 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-0.075838 0.032674 0.78825 2.09488 0.84132 0.013048 -0.171751 0.012336 0.50125 13.33633 0.59014 0.087193 0.120452 -0.035903 2.33909 1.71594 0.67970 -0.069495 -0.003634 -0.025149 1.90907 13.86459 0.29725 0.270422 -0.150902 0.009042 7.60527 1.99233 3.75166 -0.030709 -0.165482 -0.012549 7.64187 14.19630 4.35805 -0.053625 -0.091136 -0.074821 7.53306 3.22718 2.81404 0.011239 0.033631 0.045115 7.13024 13.20191 3.25353 -0.127439 -0.015023 -0.095237 5.63052 -0.13126 5.91460 0.000014 0.055585 0.111329 4.53000 0.10205 6.98529 0.067485 0.003545 -0.071906 ----------------------------------------------------------------------------------- total drift: -0.000073 0.000038 0.000022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9045350925 eV energy without entropy= -675.9045350925 energy(sigma->0) = -675.90453509 d Force = 0.2305239E-01[-0.205E-02, 0.481E-01] d Energy = 0.2307815E-01-0.258E-04 d Force = 0.2303964E+01[ 0.244E+01, 0.217E+01] d Ewald = 0.2303330E+01 0.634E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2059386E-01 (-0.1165548E+01) number of electron 560.0000039 magnetization augmentation part 34.7042106 magnetization free energy = -0.666709928051E+03 energy without entropy= -0.666709928051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2433033E-01 (-0.2775241E-01) number of electron 560.0000039 magnetization augmentation part 34.6971043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 0.9855 free energy = -0.666734258383E+03 energy without entropy= -0.666734258383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1379953E-02 (-0.7455739E-03) number of electron 560.0000039 magnetization augmentation part 34.6987862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.0049 1.8727 free energy = -0.666732878431E+03 energy without entropy= -0.666732878431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1100793E-03 (-0.5988753E-03) number of electron 560.0000039 magnetization augmentation part 34.7017529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 2.1169 0.9042 0.9042 free energy = -0.666732768351E+03 energy without entropy= -0.666732768351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6757252E-04 (-0.1024258E-03) number of electron 560.0000039 magnetization augmentation part 34.7007354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.4334 1.0345 1.0345 0.8479 free energy = -0.666732700779E+03 energy without entropy= -0.666732700779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3541257E-04 (-0.3504585E-04) number of electron 560.0000039 magnetization augmentation part 34.7007354 magnetization free energy = -0.666732736191E+03 energy without entropy= -0.666732736191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- total drift: -0.000076 0.000038 0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9433402180 eV energy without entropy= -675.9433402180 energy(sigma->0) = -675.94334022 d Force = 0.3813623E-01[ 0.278E-01, 0.484E-01] d Energy = 0.3880513E-01-0.669E-03 d Force =-0.8334487E+01[-0.824E+01,-0.843E+01] d Ewald =-0.8334580E+01 0.930E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038805 1 .order -0.038136 -0.048439 -0.027834 (g-gl).g = 0.193E+00 g.g = 0.179E+00 gl.gl = 0.216E+00 g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho =-0.579E-02 gamma = 0.89400 trial = 0.27873 opt step = 0.55062 (harmonic = 0.65524) maximal distance =0.02818406 next E = -675.957536 (d E = -0.05300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6794883E-03 (-0.1109376E+01) number of electron 560.0000046 magnetization augmentation part 34.7212952 magnetization free energy = -0.666733380267E+03 energy without entropy= -0.666733380267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2316420E-01 (-0.2646370E-01) number of electron 560.0000046 magnetization augmentation part 34.7143457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.666756544466E+03 energy without entropy= -0.666756544466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1328881E-02 (-0.7107949E-03) number of electron 560.0000046 magnetization augmentation part 34.7160185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0049 1.8744 free energy = -0.666755215585E+03 energy without entropy= -0.666755215585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1258562E-03 (-0.5729848E-03) number of electron 560.0000046 magnetization augmentation part 34.7189003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.1265 0.9076 0.9076 free energy = -0.666755089729E+03 energy without entropy= -0.666755089729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6764527E-04 (-0.9853416E-04) number of electron 560.0000046 magnetization augmentation part 34.7189003 magnetization free energy = -0.666755022084E+03 energy without entropy= -0.666755022084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6396 2 -39.0353 3 -38.3927 4 -38.8131 5 -38.6396 6 -39.0353 7 -38.8131 8 -38.3927 9 -42.6222 10 -42.6183 11 -44.4859 12 -43.3777 13 -43.7604 14 -43.7604 15 -43.3777 16 -44.4859 17 -97.5609 18 -98.3943 19 -98.1310 20 -98.8621 21 -98.3943 22 -97.5609 23 -98.8621 24 -98.1310 25 -97.7886 26 -97.0932 27 -97.4002 28 -96.6295 29 -97.7886 30 -97.0932 31 -96.6295 32 -97.4002 33 -77.4723 34 -78.7737 35 -77.4170 36 -77.9804 37 -76.9648 38 -78.2274 39 -77.0879 40 -77.7184 41 -78.0582 42 -78.5111 43 -78.0839 44 -78.4212 45 -77.3796 46 -78.2161 47 -77.5904 48 -78.2385 49 -79.6202 50 -77.9202 51 -78.8630 52 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0.00000 294 2.6930 0.00000 295 2.7231 0.00000 296 2.8216 0.00000 297 2.9025 0.00000 298 2.9652 0.00000 299 3.0010 0.00000 300 3.0675 0.00000 301 3.1145 0.00000 302 3.1246 0.00000 303 3.1878 0.00000 304 3.1967 0.00000 305 3.2244 0.00000 306 3.3248 0.00000 307 3.3427 0.00000 308 3.3617 0.00000 309 3.3775 0.00000 310 3.4266 0.00000 311 3.4426 0.00000 312 3.4884 0.00000 313 3.5099 0.00000 314 3.5295 0.00000 315 3.5723 0.00000 316 3.6050 0.00000 317 3.7114 0.00000 318 3.7439 0.00000 319 3.7499 0.00000 320 3.8396 0.00000 321 3.8803 0.00000 322 3.8877 0.00000 323 3.8894 0.00000 324 3.9465 0.00000 325 3.9711 0.00000 326 4.0182 0.00000 327 4.0213 0.00000 328 4.0314 0.00000 329 4.1260 0.00000 330 4.1332 0.00000 331 4.1778 0.00000 332 4.1988 0.00000 333 4.2078 0.00000 334 4.2413 0.00000 335 4.2713 0.00000 336 4.3027 0.00000 337 4.3412 0.00000 338 4.3634 0.00000 339 4.3779 0.00000 340 4.4100 0.00000 341 4.4210 0.00000 342 4.4849 0.00000 343 4.4901 0.00000 344 4.5186 0.00000 345 4.5196 0.00000 346 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-0.026415 -0.058472 7.53647 3.22451 2.81601 -0.022902 0.074880 -0.095379 7.12593 13.19520 3.24981 -0.063325 -0.017920 0.050595 5.62985 -0.13438 5.92402 0.010752 0.059963 0.050106 4.52398 0.09062 6.98743 -0.009909 0.027379 -0.065233 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000038 0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9612098201 eV energy without entropy= -675.9612098201 energy(sigma->0) = -675.96120982 d Force = 0.1762859E-01[ 0.811E-02, 0.272E-01] d Energy = 0.1786960E-01-0.241E-03 d Force =-0.7951397E+01[-0.786E+01,-0.804E+01] d Ewald =-0.7951459E+01 0.625E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2774719E-01 (-0.1314323E+01) number of electron 560.0000065 magnetization augmentation part 34.6984753 magnetization free energy = -0.666782836921E+03 energy without entropy= -0.666782836921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2671042E-01 (-0.3119917E-01) number of electron 560.0000065 magnetization augmentation part 34.7092683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 0.9694 free energy = -0.666809547340E+03 energy without entropy= -0.666809547340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1763964E-02 (-0.8141672E-03) number of electron 560.0000065 magnetization augmentation part 34.7032162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 0.9949 1.9900 free energy = -0.666807783376E+03 energy without entropy= -0.666807783376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3108837E-03 (-0.6838936E-03) number of electron 560.0000065 magnetization augmentation part 34.6980075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.2392 0.9101 0.9101 free energy = -0.666807472492E+03 energy without entropy= -0.666807472492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6733211E-04 (-0.1337961E-03) number of electron 560.0000065 magnetization augmentation part 34.7000988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.4839 1.0047 1.0047 0.8479 free energy = -0.666807405160E+03 energy without entropy= -0.666807405160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2038642E-04 (-0.3470187E-04) number of electron 560.0000065 magnetization augmentation part 34.7000988 magnetization free energy = -0.666807425546E+03 energy without entropy= -0.666807425546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6407 2 -39.0327 3 -38.3863 4 -38.7984 5 -38.6407 6 -39.0327 7 -38.7984 8 -38.3863 9 -42.6200 10 -42.5965 11 -44.4610 12 -43.3470 13 -43.7671 14 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11.77828 1.41753 -0.085905 -0.057379 -0.010929 1.44170 5.58396 1.89051 0.089341 -0.005345 -0.084885 1.12127 10.90000 1.40234 0.141748 0.009243 -0.011168 8.77909 6.35881 1.35310 -0.119973 0.047633 -0.043662 8.77036 9.38844 1.37145 -0.025288 -0.016664 0.032166 3.83593 1.39814 1.48151 0.071642 -0.035674 -0.090963 4.62364 14.80107 1.37358 -0.022947 0.189630 -0.104974 5.94084 2.47464 1.49690 -0.037302 -0.005999 -0.035884 6.19548 13.03732 1.91919 0.112881 0.007859 -0.063880 9.27603 5.36997 3.50396 -0.052916 0.020421 0.049612 9.31994 10.62831 3.38902 -0.062458 0.065891 0.174602 4.26174 3.06262 3.21101 -0.014626 0.153381 0.057801 4.31034 13.49797 3.39731 -0.137556 -0.006351 0.197144 7.57576 -0.04096 0.77052 0.041693 0.031274 0.044456 5.68442 0.82602 9.80542 -0.073353 0.010247 0.017457 1.00904 2.88012 4.24727 -0.048670 0.110718 -0.034902 0.87717 13.27808 4.12082 -0.025744 -0.028774 0.020797 6.09839 6.79249 0.24804 -0.014932 0.074875 0.048942 6.26552 9.64207 0.14758 0.077542 0.037809 -0.020540 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0.122449 0.004762 6.49193 10.24724 9.65608 0.073640 0.038995 -0.040523 6.05125 6.30909 9.28111 0.043750 0.013024 0.050420 0.76779 9.89167 5.61114 0.035696 0.035498 0.056873 0.79472 6.04154 6.21000 0.013296 -0.005419 0.002171 1.27863 10.89152 6.71178 0.055126 0.030158 -0.050267 0.86396 4.80329 7.14535 -0.007849 -0.038667 -0.062940 2.77188 8.16262 4.03165 -0.030305 -0.061064 0.023716 3.88050 7.94191 2.97337 -0.000130 -0.024832 0.059134 8.32206 -0.14209 1.42831 0.016935 0.015240 0.024716 7.98723 0.24377 -0.06199 -0.039685 -0.100815 0.017005 6.11236 0.47314 8.99673 -0.046211 0.137366 0.087656 5.62200 0.06603 10.40904 0.038853 0.055548 -0.000487 1.63058 2.50982 4.94306 0.032226 -0.030617 0.069212 1.48682 13.60647 4.83207 -0.003564 0.003305 0.086083 0.69898 2.08958 3.73652 -0.022530 0.000693 -0.048793 0.59464 14.06145 3.58953 0.008510 -0.038162 -0.009385 5.46965 6.35337 0.84997 0.014675 0.028455 -0.015663 5.62567 8.89513 0.19891 0.268812 -0.014056 0.040297 6.98250 6.55000 0.60284 -0.026700 0.012570 -0.003385 7.14273 9.18675 0.18497 0.001587 0.068812 0.027888 0.79846 2.06206 0.83452 -0.000656 -0.122449 -0.004762 0.49283 13.33162 0.60005 -0.027096 -0.064756 0.016162 2.35035 1.71871 0.67962 -0.043750 -0.013024 -0.050420 1.90967 13.83616 0.30464 -0.073640 -0.038995 0.040523 7.60688 1.98626 3.75072 -0.013296 0.005419 -0.002171 7.63381 14.19173 4.34959 -0.035696 -0.035498 -0.056873 7.53764 3.22451 2.81537 0.007849 0.038667 0.062940 7.12297 13.19188 3.24895 -0.055126 -0.030158 0.050267 5.62972 -0.13482 5.92908 0.030305 0.061064 -0.023716 4.52110 0.08589 6.98735 0.000130 0.024832 -0.059134 ----------------------------------------------------------------------------------- total drift: -0.000046 0.000047 0.000050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0114697638 eV energy without entropy= -676.0114697638 energy(sigma->0) = -676.01146976 d Force = 0.5024861E-01[ 0.360E-01, 0.645E-01] d Energy = 0.5025994E-01-0.113E-04 d Force = 0.2182054E+02[ 0.219E+02, 0.217E+02] d Ewald = 0.2182077E+02-0.227E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050260 1 .order -0.050249 -0.064523 -0.035975 (g-gl).g = 0.134E+00 g.g = 0.171E+00 gl.gl = 0.179E+00 g(Force) = 0.171E+00 g(Stress)= 0.000E+00 ortho = 0.298E-01 gamma = 0.74738 trial = 0.33311 opt step = 0.75287 (harmonic = 0.75287) maximal distance =0.02953303 next E = -676.034125 (d E = -0.07292) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1253703E-01 (-0.2089726E+01) number of electron 560.0000078 magnetization augmentation part 34.6770718 magnetization free energy = -0.666794868132E+03 energy without entropy= -0.666794868132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4266148E-01 (-0.4988406E-01) number of electron 560.0000078 magnetization augmentation part 34.6916081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 0.9649 free energy = -0.666837529609E+03 energy without entropy= -0.666837529609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2818550E-02 (-0.1302422E-02) number of electron 560.0000078 magnetization augmentation part 34.6833632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 0.9984 1.9723 free energy = -0.666834711059E+03 energy without entropy= -0.666834711059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5987328E-03 (-0.1059692E-02) number of electron 560.0000078 magnetization augmentation part 34.6763628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.2437 0.9114 0.9114 free energy = -0.666834112326E+03 energy without entropy= -0.666834112326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9715711E-04 (-0.2080164E-03) number of electron 560.0000078 magnetization augmentation part 34.6790485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 2.4882 1.0009 1.0009 0.8457 free energy = -0.666834015169E+03 energy without entropy= -0.666834015169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2227408E-04 (-0.5262890E-04) number of electron 560.0000078 magnetization augmentation part 34.6790485 magnetization free energy = -0.666834037443E+03 energy without entropy= -0.666834037443E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6447 2 -39.0327 3 -38.3797 4 -38.7809 5 -38.6447 6 -39.0327 7 -38.7809 8 -38.3797 9 -42.6191 10 -42.5732 11 -44.4310 12 -43.3105 13 -43.7788 14 -43.7788 15 -43.3105 16 -44.4310 17 -97.5785 18 -98.3906 19 -98.1640 20 -98.8630 21 -98.3906 22 -97.5785 23 -98.8630 24 -98.1640 25 -97.7869 26 -97.0821 27 -97.3691 28 -96.5961 29 -97.7869 30 -97.0821 31 -96.5961 32 -97.3691 33 -77.4917 34 -78.7332 35 -77.3478 36 -77.9327 37 -76.9707 38 -78.2306 39 -77.1216 40 -77.7394 41 -78.1151 42 -78.5958 43 -78.0481 44 -78.4331 45 -77.4403 46 -78.1903 47 -77.6069 48 -78.1776 49 -79.6307 50 -77.9256 51 -78.8610 52 -78.6669 53 -79.0733 54 -77.4799 55 -77.1556 56 -79.6094 57 -78.6799 58 -79.0693 59 -78.1139 60 -78.7332 61 -77.4917 62 -77.9327 63 -77.3478 64 -78.2306 65 -76.9707 66 -77.7394 67 -77.1216 68 -78.5958 69 -78.1151 70 -78.4331 71 -78.0481 72 -78.1903 73 -77.4403 74 -78.1776 75 -77.6069 76 -79.6307 77 -77.9256 78 -78.6669 79 -78.8610 80 -77.4799 81 -79.0733 82 -79.6094 83 -77.1556 84 -79.0693 85 -78.6799 86 -78.1139 87 -42.5493 88 -43.5789 89 -41.5323 90 -41.9934 91 -42.3304 92 -41.8549 93 -42.3518 94 -42.2075 95 -42.3762 96 -41.3688 97 -42.3416 98 -41.1133 99 -40.9691 100 -43.2122 101 -41.1927 102 -42.5607 103 -42.5917 104 -42.5658 105 -41.6209 106 -42.5345 107 -42.1582 108 -41.8351 109 -42.5493 110 -43.5788 111 -41.5323 112 -41.9934 113 -41.8549 114 -42.3303 115 -42.2075 116 -42.3519 117 -41.3688 118 -42.3762 119 -41.1133 120 -42.3416 121 -43.2122 122 -40.9691 123 -42.5608 124 -41.1927 125 -42.5658 126 -42.5917 127 -42.5346 128 -41.6209 129 -42.1582 130 -41.8351 E-fermi : -3.2000 XC(G=0): -4.2248 alpha+bet : -3.3226 Fermi energy: -3.2000271470 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7651 2.00000 2 -31.7651 2.00000 3 -31.5158 2.00000 4 -31.5099 2.00000 5 -31.3792 2.00000 6 -31.3792 2.00000 7 -31.1031 2.00000 8 -31.1016 2.00000 9 -27.2621 2.00000 10 -27.2618 2.00000 11 -26.8433 2.00000 12 -26.8408 2.00000 13 -26.5905 2.00000 14 -26.5903 2.00000 15 -25.9522 2.00000 16 -25.9506 2.00000 17 -24.2220 2.00000 18 -24.2220 2.00000 19 -24.1942 2.00000 20 -24.1942 2.00000 21 -23.7583 2.00000 22 -23.7137 2.00000 23 -23.6457 2.00000 24 -23.6456 2.00000 25 -23.5735 2.00000 26 -23.5050 2.00000 27 -23.3633 2.00000 28 -23.3241 2.00000 29 -23.3209 2.00000 30 -23.3205 2.00000 31 -23.2968 2.00000 32 -23.2902 2.00000 33 -23.0239 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182 -6.7533 2.00000 183 -6.7127 2.00000 184 -6.6897 2.00000 185 -6.6142 2.00000 186 -6.5908 2.00000 187 -6.5645 2.00000 188 -6.5278 2.00000 189 -6.5239 2.00000 190 -6.5150 2.00000 191 -6.5055 2.00000 192 -6.4889 2.00000 193 -6.4664 2.00000 194 -6.4248 2.00000 195 -6.3857 2.00000 196 -6.3517 2.00000 197 -6.3515 2.00000 198 -6.3273 2.00000 199 -6.3096 2.00000 200 -6.2811 2.00000 201 -6.2495 2.00000 202 -6.2398 2.00000 203 -6.1602 2.00000 204 -6.1375 2.00000 205 -6.1184 2.00000 206 -6.0778 2.00000 207 -6.0542 2.00000 208 -6.0201 2.00000 209 -6.0106 2.00000 210 -6.0094 2.00000 211 -5.9450 2.00000 212 -5.9413 2.00000 213 -5.9286 2.00000 214 -5.8941 2.00000 215 -5.8754 2.00000 216 -5.8488 2.00000 217 -5.7140 2.00000 218 -5.6901 2.00000 219 -5.6650 2.00000 220 -5.6396 2.00000 221 -5.6284 2.00000 222 -5.5738 2.00000 223 -5.5336 2.00000 224 -5.4986 2.00000 225 -5.4985 2.00000 226 -5.4682 2.00000 227 -5.4518 2.00000 228 -5.3735 2.00000 229 -5.3680 2.00000 230 -5.3403 2.00000 231 -5.3392 2.00000 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0.30829 0.112009 -0.103747 0.023570 7.60718 1.98290 3.75018 -0.000074 0.100152 0.011813 7.63010 14.18957 4.34545 -0.030596 -0.049516 -0.054922 7.53912 3.22451 2.81456 0.045048 -0.005201 0.256010 7.11924 13.18770 3.24785 -0.043630 -0.045826 0.051540 5.62955 -0.13538 5.93546 0.054972 0.062539 -0.116794 4.51748 0.07994 6.98725 0.014708 0.021958 -0.051612 ----------------------------------------------------------------------------------- total drift: -0.000047 0.000048 0.000094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0353991122 eV energy without entropy= -676.0353991122 energy(sigma->0) = -676.03539911 d Force = 0.2339479E-01[ 0.146E-02, 0.453E-01] d Energy = 0.2392935E-01-0.535E-03 d Force = 0.2770568E+02[ 0.278E+02, 0.276E+02] d Ewald = 0.2770619E+02-0.517E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2068713E-01 (-0.7576820E+00) number of electron 560.0000071 magnetization augmentation part 34.6737093 magnetization free energy = -0.666854702296E+03 energy without entropy= -0.666854702296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1591322E-01 (-0.1764619E-01) number of electron 560.0000071 magnetization augmentation part 34.6814659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.666870615514E+03 energy without entropy= -0.666870615514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8492179E-03 (-0.4090304E-03) number of electron 560.0000071 magnetization augmentation part 34.6763177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0413 1.9095 free energy = -0.666869766296E+03 energy without entropy= -0.666869766296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4929239E-04 (-0.3567126E-03) number of electron 560.0000071 magnetization augmentation part 34.6723017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.1188 0.9814 0.9814 free energy = -0.666869717004E+03 energy without entropy= -0.666869717004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2771452E-04 (-0.7429793E-04) number of electron 560.0000071 magnetization augmentation part 34.6723017 magnetization free energy = -0.666869689289E+03 energy without entropy= -0.666869689289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6432 2 -39.0281 3 -38.3734 4 -38.7768 5 -38.6432 6 -39.0281 7 -38.7768 8 -38.3734 9 -42.6044 10 -42.5635 11 -44.4159 12 -43.3088 13 -43.7685 14 -43.7685 15 -43.3088 16 -44.4159 17 -97.5860 18 -98.3898 19 -98.1753 20 -98.8602 21 -98.3898 22 -97.5859 23 -98.8602 24 -98.1753 25 -97.7839 26 -97.0816 27 -97.3658 28 -96.5956 29 -97.7839 30 -97.0816 31 -96.5956 32 -97.3658 33 -77.5154 34 -78.7296 35 -77.3643 36 -77.9337 37 -76.9726 38 -78.2231 39 -77.1284 40 -77.7253 41 -78.1000 42 -78.5867 43 -78.0625 44 -78.4281 45 -77.4306 46 -78.1985 47 -77.6110 48 -78.1837 49 -79.6321 50 -77.9220 51 -78.8554 52 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XC(G=0): -4.2262 alpha+bet : -3.3226 Fermi energy: -3.1999137639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7606 2.00000 2 -31.7606 2.00000 3 -31.5118 2.00000 4 -31.5058 2.00000 5 -31.3779 2.00000 6 -31.3779 2.00000 7 -31.0971 2.00000 8 -31.0957 2.00000 9 -27.2585 2.00000 10 -27.2582 2.00000 11 -26.8300 2.00000 12 -26.8274 2.00000 13 -26.5661 2.00000 14 -26.5659 2.00000 15 -25.9395 2.00000 16 -25.9379 2.00000 17 -24.2271 2.00000 18 -24.2271 2.00000 19 -24.1948 2.00000 20 -24.1948 2.00000 21 -23.7572 2.00000 22 -23.7134 2.00000 23 -23.6503 2.00000 24 -23.6503 2.00000 25 -23.5671 2.00000 26 -23.4972 2.00000 27 -23.3618 2.00000 28 -23.3213 2.00000 29 -23.3109 2.00000 30 -23.3066 2.00000 31 -23.2943 2.00000 32 -23.2842 2.00000 33 -23.0307 2.00000 34 -23.0306 2.00000 35 -22.8579 2.00000 36 -22.8578 2.00000 37 -22.8247 2.00000 38 -22.8219 2.00000 39 -22.8006 2.00000 40 -22.7994 2.00000 41 -22.6509 2.00000 42 -22.6484 2.00000 43 -22.5547 2.00000 44 -22.5545 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----------------------------------------------------------------------------------------------- -.631E-04 0.365E-04 0.102E-03 0.227E-12 -.115E-12 -.981E-12 0.142E-13 -.222E-14 -.214E-13 -.454E-07 0.384E-06 -.223E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27018 7.98925 3.57608 -0.007065 -0.018675 0.045761 5.24544 8.15805 6.22883 0.042808 0.014463 -0.029761 5.65864 12.98242 6.41222 0.031580 -0.022698 0.040308 5.62141 2.79214 5.71018 -0.021485 0.102793 -0.057864 0.13142 0.03855 6.38465 0.007065 0.018675 -0.045761 3.15616 -0.13025 3.73190 -0.042808 -0.014463 0.029761 2.78019 5.23566 4.25054 0.021485 -0.102793 0.057864 2.74296 11.10098 3.54850 -0.031580 0.022698 -0.040308 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 2.03579 4.20285 0.68194 -0.018590 0.067625 0.143834 1.85736 12.94999 8.49382 -0.029057 -0.107140 -0.107333 5.75322 0.35691 1.53525 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10.80339 5.83639 0.060465 0.057309 0.015566 7.39122 5.15250 5.70763 0.116388 -0.274581 0.093270 2.12480 14.43187 9.82261 -0.009891 0.349558 0.036749 2.29696 1.20921 9.70981 0.046412 0.037024 -0.241275 7.40967 9.94577 9.56440 0.184083 0.110433 -0.050701 6.79441 5.73918 9.63237 0.058810 0.153496 -0.077560 0.83933 10.84993 5.81425 0.044946 -0.005453 0.078477 0.68768 5.06444 6.21172 0.059960 0.101787 0.166542 2.94021 8.20021 3.05895 0.029509 0.095451 -0.100370 3.93986 3.79824 0.89796 0.108246 -0.110165 0.134199 3.96736 12.43817 1.20735 0.065575 0.154663 0.058290 9.34818 3.96162 1.44781 0.099821 0.142990 -0.034477 8.43249 11.77612 1.41219 0.082225 -0.284300 0.068022 1.44422 5.58337 1.89238 0.009108 0.016774 -0.067295 1.11557 10.89715 1.40021 -0.036860 -0.011888 0.033211 8.77311 6.35448 1.35170 -0.000203 -0.040157 0.029660 8.76584 9.37992 1.37479 0.002988 0.044924 0.086212 3.84489 1.40289 1.48796 -0.005675 -0.116794 -0.117057 4.62908 14.80910 1.37547 -0.090223 -0.079878 -0.041661 5.94294 2.48567 1.49751 0.027885 -0.035608 -0.072832 6.19195 13.03219 1.92089 -0.121849 0.055185 -0.087060 9.27114 5.36045 3.50255 -0.018610 0.080201 -0.017021 9.31559 10.63336 3.39136 -0.063821 0.034138 0.083584 4.26775 3.08156 3.21130 -0.010190 0.051746 -0.062632 4.30461 13.49959 3.40241 -0.109998 -0.019849 -0.022672 7.57471 -0.03313 0.77457 -0.035610 0.021346 0.024168 5.67476 0.84446 9.81232 -0.058765 -0.050005 0.031187 1.01038 2.87530 4.25309 -0.116388 0.274581 -0.093270 0.88060 13.28001 4.12434 -0.060465 -0.057309 -0.015566 6.10464 6.81859 0.25092 -0.046412 -0.037024 0.241275 6.27680 9.65153 0.13812 0.009891 -0.349558 -0.036749 1.60719 2.28862 0.32836 -0.058810 -0.153496 0.077560 0.99193 14.13763 0.39632 -0.184083 -0.110433 0.050701 7.71392 2.96336 3.74901 -0.059960 -0.101787 -0.166542 7.56227 13.23347 4.14647 -0.044946 0.005453 -0.078477 5.46139 -0.17241 6.90178 -0.029509 -0.095451 0.100370 0.07692 8.16029 8.53407 -0.059949 -0.019917 -0.045208 0.42670 7.81062 10.03407 0.000921 0.094513 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-0.058472 0.074535 3.88621 7.95131 2.97396 -0.009391 -0.022218 0.040394 8.32468 -0.13249 1.42665 0.059949 0.019917 0.045208 7.97490 0.21718 -0.07335 -0.000921 -0.094513 0.006209 6.08834 0.48892 8.99635 -0.049331 0.162100 0.101873 5.63870 0.08598 10.42196 0.026238 0.104340 -0.026004 1.62827 2.50586 4.94672 0.119900 -0.085335 0.163583 1.48738 13.60970 4.83564 0.027951 0.018465 0.118353 0.69945 2.09018 3.73989 -0.049975 -0.083721 -0.100081 0.59649 14.06008 3.59022 0.009048 -0.023385 -0.014569 5.46808 6.36918 0.84402 0.114365 0.131057 -0.145188 5.65428 8.88092 0.18243 0.339769 0.177986 0.039739 6.98508 6.57576 0.62354 -0.119482 0.045817 -0.079769 7.15736 9.19741 0.18772 -0.013562 0.187711 0.018931 0.80447 2.03717 0.83050 0.041232 -0.059792 -0.051455 0.48593 13.32539 0.60713 0.051881 0.064130 -0.016298 2.35632 1.71982 0.67835 -0.035340 -0.006399 -0.079535 1.90600 13.81759 0.31070 0.117488 -0.103881 0.023520 7.60736 1.98167 3.74994 -0.001729 0.083051 0.010926 7.62759 14.18784 4.34248 -0.027593 -0.047100 -0.050965 7.54039 3.22447 2.81617 0.038091 -0.003489 0.232180 7.11661 13.18477 3.24761 -0.043187 -0.051213 0.034411 5.62990 -0.13521 5.93838 0.057407 0.058472 -0.074535 4.51539 0.07649 6.98677 0.009391 0.022218 -0.040394 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000037 0.000099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0696603503 eV energy without entropy= -676.0696603503 energy(sigma->0) = -676.06966035 d Force = 0.3420699E-01[ 0.306E-01, 0.378E-01] d Energy = 0.3426124E-01-0.542E-04 d Force = 0.9893306E+01[ 0.995E+01, 0.984E+01] d Ewald = 0.9893250E+01 0.559E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034261 1 .order -0.034207 -0.037830 -0.030584 (g-gl).g = 0.257E+00 g.g = 0.217E+00 gl.gl = 0.171E+00 g(Force) = 0.217E+00 g(Stress)= 0.000E+00 ortho = 0.347E-02 gamma = 1.49794 trial = 0.17057 opt step = 0.68227 (harmonic = 0.89046) maximal distance =0.05169478 next E = -676.134147 (d E = -0.09875) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7803120E-01 (-0.6805022E+01) number of electron 560.0000002 magnetization augmentation part 34.6535711 magnetization free energy = -0.666791685806E+03 energy without entropy= -0.666791685806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1465993E+00 (-0.1634414E+00) number of electron 560.0000002 magnetization augmentation part 34.6822411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 0.8925 free energy = -0.666938285074E+03 energy without entropy= -0.666938285074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8272071E-02 (-0.3822297E-02) number of electron 560.0000002 magnetization augmentation part 34.6618273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 1.0523 1.8307 free energy = -0.666930013002E+03 energy without entropy= -0.666930013002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1180539E-02 (-0.3462033E-02) number of electron 560.0000002 magnetization augmentation part 34.6469815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.0979 0.9779 0.9779 free energy = -0.666928832464E+03 energy without entropy= -0.666928832464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4453484E-03 (-0.6999611E-03) number of electron 560.0000002 magnetization augmentation part 34.6521377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.5898 1.0358 1.0358 0.8377 free energy = -0.666928387115E+03 energy without entropy= -0.666928387115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1679925E-03 (-0.1303585E-03) number of electron 560.0000002 magnetization augmentation part 34.6528600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.6327 1.0072 1.0072 1.0450 1.0450 free energy = -0.666928555108E+03 energy without entropy= -0.666928555108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2258195E-04 (-0.9542476E-05) number of electron 560.0000002 magnetization augmentation part 34.6528600 magnetization free energy = -0.666928577690E+03 energy without entropy= -0.666928577690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6396 2 -39.0131 3 -38.3539 4 -38.7702 5 -38.6396 6 -39.0131 7 -38.7702 8 -38.3539 9 -42.5569 10 -42.5389 11 -44.3697 12 -43.3094 13 -43.7317 14 -43.7317 15 -43.3094 16 -44.3697 17 -97.6098 18 -98.3869 19 -98.2095 20 -98.8523 21 -98.3869 22 -97.6098 23 -98.8523 24 -98.2095 25 -97.7741 26 -97.0795 27 -97.3563 28 -96.5946 29 -97.7741 30 -97.0795 31 -96.5946 32 -97.3563 33 -77.5900 34 -78.7232 35 -77.4224 36 -77.9417 37 -76.9777 38 -78.2041 39 -77.1554 40 -77.6828 41 -78.0569 42 -78.5506 43 -78.0980 44 -78.4155 45 -77.4042 46 -78.2177 47 -77.6251 48 -78.2047 49 -79.6324 50 -77.9181 51 -78.8366 52 -78.6270 53 -79.0452 54 -77.5094 55 -77.1696 56 -79.6068 57 -78.6616 58 -79.0574 59 -78.1115 60 -78.7232 61 -77.5900 62 -77.9417 63 -77.4224 64 -78.2041 65 -76.9777 66 -77.6828 67 -77.1554 68 -78.5506 69 -78.0569 70 -78.4155 71 -78.0980 72 -78.2177 73 -77.4042 74 -78.2047 75 -77.6251 76 -79.6324 77 -77.9181 78 -78.6269 79 -78.8366 80 -77.5094 81 -79.0452 82 -79.6068 83 -77.1696 84 -79.0574 85 -78.6616 86 -78.1115 87 -42.5491 88 -43.5748 89 -41.5538 90 -41.9982 91 -42.2729 92 -41.7654 93 -42.3520 94 -42.1538 95 -42.3406 96 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-1.25055 external pressure = -1.91 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 ----------------------------------------------------------------------------------------------- 0.401E+02 0.968E+00 0.311E+03 -.405E+02 -.846E+00 -.313E+03 0.417E+00 -.177E+00 0.250E+01 0.282E-02 0.675E-02 0.236E-02 -.789E+02 0.355E+00 -.303E+03 0.785E+02 -.260E-01 0.304E+03 0.454E+00 -.301E+00 -.400E+00 -.709E-03 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-0.141952 0.050617 -0.122642 7.17308 9.21223 0.19117 0.108745 0.226681 0.014093 0.81210 2.00780 0.82513 0.022237 -0.019310 -0.055397 0.47893 13.31936 0.61489 0.048231 0.050999 -0.011677 2.36207 1.72128 0.67560 0.062310 -0.066581 -0.061863 1.90356 13.79492 0.31793 0.133145 -0.105752 0.023463 7.60791 1.97800 3.74924 -0.006579 0.030410 0.007792 7.62005 14.18267 4.33357 -0.017989 -0.043626 -0.039523 7.54420 3.22433 2.82102 0.017431 0.001105 0.162693 7.10871 13.17600 3.24689 -0.043088 -0.068835 -0.014724 5.63096 -0.13469 5.94715 0.063898 0.044957 0.052209 4.50912 0.06615 6.98531 0.000247 0.020217 -0.006607 ----------------------------------------------------------------------------------- total drift: -0.000069 -0.000018 0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1244122503 eV energy without entropy= -676.1244122503 energy(sigma->0) = -676.12441225 d Force = 0.5511006E-01[ 0.185E-01, 0.918E-01] d Energy = 0.5475190E-01 0.358E-03 d Force = 0.3037123E+02[ 0.309E+02, 0.299E+02] d Ewald = 0.3037038E+02 0.848E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3474666E-01 (-0.1227393E+01) number of electron 559.9999967 magnetization augmentation part 34.6860758 magnetization free energy = -0.666963301765E+03 energy without entropy= -0.666963301765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2591394E-01 (-0.2898425E-01) number of electron 559.9999967 magnetization augmentation part 34.6783287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.0387 free energy = -0.666989215708E+03 energy without entropy= -0.666989215708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1800478E-02 (-0.7368688E-03) number of electron 559.9999967 magnetization augmentation part 34.6785310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 1.0350 1.9737 free energy = -0.666987415230E+03 energy without entropy= -0.666987415230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1976949E-03 (-0.5045288E-03) number of electron 559.9999967 magnetization augmentation part 34.6818357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.1590 0.9882 0.9882 free energy = -0.666987217535E+03 energy without entropy= -0.666987217535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2592630E-04 (-0.1003047E-03) number of electron 559.9999967 magnetization augmentation part 34.6800454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.4443 1.0642 1.0642 0.8315 free energy = -0.666987191609E+03 energy without entropy= -0.666987191609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4256733E-04 (-0.2112326E-04) number of electron 559.9999967 magnetization augmentation part 34.6800454 magnetization free energy = -0.666987234176E+03 energy without entropy= -0.666987234176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6391 2 -39.0137 3 -38.3480 4 -38.7650 5 -38.6391 6 -39.0137 7 -38.7650 8 -38.3480 9 -42.5461 10 -42.5171 11 -44.3571 12 -43.3080 13 -43.7373 14 -43.7373 15 -43.3080 16 -44.3571 17 -97.6050 18 -98.3747 19 -98.1946 20 -98.8495 21 -98.3747 22 -97.6050 23 -98.8496 24 -98.1946 25 -97.7729 26 -97.0846 27 -97.3534 28 -96.6005 29 -97.7729 30 -97.0846 31 -96.6005 32 -97.3534 33 -77.5567 34 -78.7400 35 -77.4345 36 -77.9272 37 -76.9961 38 -78.1751 39 -77.1342 40 -77.7132 41 -78.0641 42 -78.5305 43 -78.0883 44 -78.4023 45 -77.3882 46 -78.1926 47 -77.6252 48 -78.2129 49 -79.6346 50 -77.9178 51 -78.8347 52 -78.6020 53 -79.0290 54 -77.5248 55 -77.1763 56 -79.5985 57 -78.6614 58 -79.0520 59 -78.1106 60 -78.7400 61 -77.5567 62 -77.9272 63 -77.4345 64 -78.1751 65 -76.9961 66 -77.7132 67 -77.1342 68 -78.5305 69 -78.0641 70 -78.4023 71 -78.0883 72 -78.1926 73 -77.3882 74 -78.2129 75 -77.6252 76 -79.6346 77 -77.9178 78 -78.6020 79 -78.8347 80 -77.5248 81 -79.0290 82 -79.5985 83 -77.1762 84 -79.0520 85 -78.6614 86 -78.1106 87 -42.5315 88 -43.5871 89 -41.5537 90 -42.0205 91 -42.2601 92 -41.6966 93 -42.3474 94 -42.1030 95 -42.3745 96 -41.4788 97 -42.3514 98 -41.1604 99 -41.0443 100 -43.2278 101 -41.1580 102 -42.5963 103 -42.5906 104 -42.5858 105 -41.6432 106 -42.5907 107 -42.1031 108 -41.8278 109 -42.5315 110 -43.5871 111 -41.5537 112 -42.0205 113 -41.6967 114 -42.2601 115 -42.1030 116 -42.3474 117 -41.4789 118 -42.3745 119 -41.1604 120 -42.3514 121 -43.2279 122 -41.0443 123 -42.5964 124 -41.1580 125 -42.5858 126 -42.5906 127 -42.5907 128 -41.6431 129 -42.1033 130 -41.8278 E-fermi : -3.3126 XC(G=0): -4.2266 alpha+bet : -3.3226 Fermi energy: -3.3125998470 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 200 -6.2629 2.00000 201 -6.2287 2.00000 202 -6.2207 2.00000 203 -6.1592 2.00000 204 -6.1326 2.00000 205 -6.1176 2.00000 206 -6.0696 2.00000 207 -6.0521 2.00000 208 -6.0091 2.00000 209 -6.0019 2.00000 210 -5.9993 2.00000 211 -5.9434 2.00000 212 -5.9377 2.00000 213 -5.9191 2.00000 214 -5.8796 2.00000 215 -5.8634 2.00000 216 -5.8385 2.00000 217 -5.7018 2.00000 218 -5.6841 2.00000 219 -5.6261 2.00000 220 -5.6259 2.00000 221 -5.6166 2.00000 222 -5.5447 2.00000 223 -5.5271 2.00000 224 -5.4925 2.00000 225 -5.4854 2.00000 226 -5.4646 2.00000 227 -5.4356 2.00000 228 -5.3807 2.00000 229 -5.3513 2.00000 230 -5.3451 2.00000 231 -5.3240 2.00000 232 -5.2882 2.00000 233 -5.2429 2.00000 234 -5.2199 2.00000 235 -5.1764 2.00000 236 -5.1612 2.00000 237 -5.0148 2.00000 238 -4.9926 2.00000 239 -4.9565 2.00000 240 -4.9553 2.00000 241 -4.9009 2.00000 242 -4.8870 2.00000 243 -4.8786 2.00000 244 -4.8732 2.00000 245 -4.8494 2.00000 246 -4.8266 2.00000 247 -4.7486 2.00000 248 -4.7466 2.00000 249 -4.7048 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0.00000 301 3.1339 0.00000 302 3.1419 0.00000 303 3.1934 0.00000 304 3.2223 0.00000 305 3.2263 0.00000 306 3.3215 0.00000 307 3.3745 0.00000 308 3.3883 0.00000 309 3.4017 0.00000 310 3.4387 0.00000 311 3.4570 0.00000 312 3.5101 0.00000 313 3.5393 0.00000 314 3.5418 0.00000 315 3.5892 0.00000 316 3.6397 0.00000 317 3.7394 0.00000 318 3.7481 0.00000 319 3.7680 0.00000 320 3.8411 0.00000 321 3.8844 0.00000 322 3.8889 0.00000 323 3.9135 0.00000 324 3.9642 0.00000 325 3.9727 0.00000 326 4.0182 0.00000 327 4.0237 0.00000 328 4.0564 0.00000 329 4.1415 0.00000 330 4.1735 0.00000 331 4.1807 0.00000 332 4.1855 0.00000 333 4.2079 0.00000 334 4.2574 0.00000 335 4.2633 0.00000 336 4.2985 0.00000 337 4.3421 0.00000 338 4.3756 0.00000 339 4.3801 0.00000 340 4.4301 0.00000 341 4.4354 0.00000 342 4.4716 0.00000 343 4.4763 0.00000 344 4.4998 0.00000 345 4.5164 0.00000 346 4.5557 0.00000 347 4.5892 0.00000 348 4.5968 0.00000 349 4.6023 0.00000 350 4.6285 0.00000 351 4.6522 0.00000 352 4.6826 0.00000 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-22.3555 2.00000 49 -22.3552 2.00000 50 -22.3540 2.00000 51 -22.2518 2.00000 52 -22.2512 2.00000 53 -22.1559 2.00000 54 -22.1558 2.00000 55 -21.9153 2.00000 56 -21.9152 2.00000 57 -21.8617 2.00000 58 -21.8615 2.00000 59 -21.7246 2.00000 60 -21.7238 2.00000 61 -21.6450 2.00000 62 -21.6442 2.00000 63 -17.4506 2.00000 64 -17.4502 2.00000 65 -17.0226 2.00000 66 -17.0224 2.00000 67 -16.6611 2.00000 68 -16.6608 2.00000 69 -16.2848 2.00000 70 -16.2815 2.00000 71 -15.3122 2.00000 72 -15.3109 2.00000 73 -15.2250 2.00000 74 -15.2247 2.00000 75 -15.2056 2.00000 76 -15.2043 2.00000 77 -15.0886 2.00000 78 -15.0526 2.00000 79 -15.0262 2.00000 80 -14.9962 2.00000 81 -14.9885 2.00000 82 -14.9773 2.00000 83 -14.9142 2.00000 84 -14.9141 2.00000 85 -14.8813 2.00000 86 -14.8813 2.00000 87 -14.8375 2.00000 88 -14.8330 2.00000 89 -14.6169 2.00000 90 -14.6128 2.00000 91 -14.5932 2.00000 92 -14.5920 2.00000 93 -14.5676 2.00000 94 -14.5474 2.00000 95 -12.9621 2.00000 96 -12.9619 2.00000 97 -12.5642 2.00000 98 -12.5469 2.00000 99 -12.5192 2.00000 100 -12.4981 2.00000 101 -12.0705 2.00000 102 -12.0703 2.00000 103 -11.9915 2.00000 104 -11.9900 2.00000 105 -11.7899 2.00000 106 -11.7757 2.00000 107 -11.5384 2.00000 108 -11.4510 2.00000 109 -11.4345 2.00000 110 -11.3859 2.00000 111 -11.2116 2.00000 112 -11.2035 2.00000 113 -11.0864 2.00000 114 -10.9996 2.00000 115 -10.9962 2.00000 116 -10.9920 2.00000 117 -10.7173 2.00000 118 -10.7053 2.00000 119 -10.6782 2.00000 120 -10.6601 2.00000 121 -10.4399 2.00000 122 -10.4229 2.00000 123 -10.2928 2.00000 124 -10.2902 2.00000 125 -10.2632 2.00000 126 -10.1946 2.00000 127 -10.1459 2.00000 128 -10.1207 2.00000 129 -10.0392 2.00000 130 -9.9850 2.00000 131 -9.9616 2.00000 132 -9.9536 2.00000 133 -9.8511 2.00000 134 -9.8494 2.00000 135 -9.6803 2.00000 136 -9.6612 2.00000 137 -9.5956 2.00000 138 -9.5865 2.00000 139 -9.4399 2.00000 140 -9.3793 2.00000 141 -9.3609 2.00000 142 -9.3117 2.00000 143 -9.2780 2.00000 144 -9.2565 2.00000 145 -9.2416 2.00000 146 -9.2105 2.00000 147 -9.1303 2.00000 148 -9.1299 2.00000 149 -9.0712 2.00000 150 -9.0664 2.00000 151 -8.9567 2.00000 152 -8.7829 2.00000 153 -8.7791 2.00000 154 -8.7367 2.00000 155 -8.6949 2.00000 156 -8.5999 2.00000 157 -8.5224 2.00000 158 -8.4353 2.00000 159 -8.3050 2.00000 160 -8.2255 2.00000 161 -8.1378 2.00000 162 -8.0027 2.00000 163 -7.9336 2.00000 164 -7.9298 2.00000 165 -7.5340 2.00000 166 -7.5252 2.00000 167 -7.3343 2.00000 168 -7.3164 2.00000 169 -7.2049 2.00000 170 -7.1712 2.00000 171 -7.0845 2.00000 172 -7.0797 2.00000 173 -7.0430 2.00000 174 -7.0031 2.00000 175 -6.9686 2.00000 176 -6.9561 2.00000 177 -6.8379 2.00000 178 -6.8220 2.00000 179 -6.7885 2.00000 180 -6.7623 2.00000 181 -6.7384 2.00000 182 -6.7219 2.00000 183 -6.6991 2.00000 184 -6.6836 2.00000 185 -6.6199 2.00000 186 -6.6189 2.00000 187 -6.5796 2.00000 188 -6.5730 2.00000 189 -6.4935 2.00000 190 -6.4820 2.00000 191 -6.4764 2.00000 192 -6.4316 2.00000 193 -6.4246 2.00000 194 -6.3966 2.00000 195 -6.3840 2.00000 196 -6.3469 2.00000 197 -6.3261 2.00000 198 -6.3212 2.00000 199 -6.3098 2.00000 200 -6.2690 2.00000 201 -6.2398 2.00000 202 -6.2272 2.00000 203 -6.2107 2.00000 204 -6.1983 2.00000 205 -6.0710 2.00000 206 -6.0573 2.00000 207 -6.0311 2.00000 208 -6.0170 2.00000 209 -6.0117 2.00000 210 -5.9661 2.00000 211 -5.9350 2.00000 212 -5.9213 2.00000 213 -5.9066 2.00000 214 -5.8619 2.00000 215 -5.8081 2.00000 216 -5.7960 2.00000 217 -5.6983 2.00000 218 -5.6823 2.00000 219 -5.6663 2.00000 220 -5.6309 2.00000 221 -5.5875 2.00000 222 -5.5859 2.00000 223 -5.5632 2.00000 224 -5.5070 2.00000 225 -5.5008 2.00000 226 -5.4720 2.00000 227 -5.4348 2.00000 228 -5.3700 2.00000 229 -5.3522 2.00000 230 -5.3494 2.00000 231 -5.2852 2.00000 232 -5.2765 2.00000 233 -5.2697 2.00000 234 -5.2262 2.00000 235 -5.1839 2.00000 236 -5.1765 2.00000 237 -5.0267 2.00000 238 -4.9930 2.00000 239 -4.9796 2.00000 240 -4.9768 2.00000 241 -4.9132 2.00000 242 -4.8746 2.00000 243 -4.8726 2.00000 244 -4.8667 2.00000 245 -4.8631 2.00000 246 -4.8313 2.00000 247 -4.7575 2.00000 248 -4.7533 2.00000 249 -4.7009 2.00000 250 -4.6754 2.00000 251 -4.6617 2.00000 252 -4.6554 2.00000 253 -4.5762 2.00000 254 -4.5754 2.00000 255 -4.5100 2.00000 256 -4.5052 2.00000 257 -4.4831 2.00000 258 -4.4691 2.00000 259 -4.4228 2.00000 260 -4.4003 2.00000 261 -4.3700 2.00000 262 -4.3502 2.00000 263 -4.3129 2.00000 264 -4.2885 2.00000 265 -4.2463 2.00000 266 -4.2431 2.00000 267 -4.2014 2.00000 268 -4.1993 2.00000 269 -4.1364 2.00000 270 -4.1153 2.00000 271 -4.0965 2.00000 272 -4.0938 2.00000 273 -3.8667 2.00000 274 -3.8631 2.00000 275 -3.8186 2.00000 276 -3.8005 2.00000 277 -3.7527 2.00000 278 -3.7518 2.00000 279 -3.5639 2.00000 280 -3.5463 2.00000 281 0.6970 0.00000 282 0.7003 0.00000 283 1.1519 0.00000 284 1.1694 0.00000 285 1.7283 0.00000 286 1.7868 0.00000 287 2.0008 0.00000 288 2.0047 0.00000 289 2.0546 0.00000 290 2.2179 0.00000 291 2.3754 0.00000 292 2.4569 0.00000 293 2.4865 0.00000 294 2.5694 0.00000 295 2.6621 0.00000 296 2.7411 0.00000 297 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-.441E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28091 7.98952 3.57673 -0.020692 -0.026067 0.066577 5.24862 8.15334 6.23240 0.037033 0.023664 -0.030709 5.67330 12.97957 6.43910 0.013030 -0.012027 -0.011076 5.61773 2.79666 5.70646 -0.008844 0.091789 -0.054149 0.12069 0.03828 6.38399 0.020692 0.026067 -0.066577 3.15298 -0.12554 3.72832 -0.037033 -0.023664 0.030709 2.78387 5.23114 4.25426 0.008844 -0.091789 0.054149 2.72831 11.10383 3.52162 -0.013030 0.012027 0.011076 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 2.03307 4.19418 0.69199 -0.128213 0.062018 0.119135 1.87892 12.95234 8.50400 -0.036235 -0.084259 -0.118021 5.75181 0.36477 1.53414 -0.034434 0.064988 0.023285 2.64979 7.66303 8.42658 0.034434 -0.064988 -0.023285 6.52268 11.13106 1.45672 0.036235 0.084259 0.118021 6.36853 3.83362 9.26873 0.128213 -0.062018 -0.119135 8.65798 13.42937 8.09625 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0.016126 0.000955 ----------------------------------------------------------------------------------- total drift: -0.000051 -0.000025 -0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1793424350 eV energy without entropy= -676.1793424350 energy(sigma->0) = -676.17934243 d Force = 0.5443642E-01[ 0.389E-01, 0.700E-01] d Energy = 0.5493018E-01-0.494E-03 d Force =-0.2471368E+02[-0.247E+02,-0.247E+02] d Ewald =-0.2471404E+02 0.351E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054930 1 .order -0.054436 -0.069980 -0.038893 (g-gl).g = 0.154E+00 g.g = 0.231E+00 gl.gl = 0.217E+00 g(Force) = 0.231E+00 g(Stress)= 0.000E+00 ortho = 0.361E-01 gamma = 0.71282 trial = 0.27291 opt step = 0.55861 (harmonic = 0.61435) maximal distance =0.03427394 next E = -676.200268 (d E = -0.07586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1546945E-02 (-0.1345258E+01) number of electron 559.9999935 magnetization augmentation part 34.7126197 magnetization free energy = -0.666988738554E+03 energy without entropy= -0.666988738554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2856261E-01 (-0.3188791E-01) number of electron 559.9999935 magnetization augmentation part 34.7047599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 1.0361 free energy = -0.667017301165E+03 energy without entropy= -0.667017301165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1981570E-02 (-0.8039531E-03) number of electron 559.9999935 magnetization augmentation part 34.7049655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 1.0344 1.9877 free energy = -0.667015319595E+03 energy without entropy= -0.667015319595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2307256E-03 (-0.5577369E-03) number of electron 559.9999935 magnetization augmentation part 34.7084238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.1881 0.9915 0.9915 free energy = -0.667015088870E+03 energy without entropy= -0.667015088870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3950835E-04 (-0.1124356E-03) number of electron 559.9999935 magnetization augmentation part 34.7065379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.4693 1.0610 1.0610 0.8362 free energy = -0.667015049362E+03 energy without entropy= -0.667015049362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3882595E-04 (-0.2371247E-04) number of electron 559.9999935 magnetization augmentation part 34.7065379 magnetization free energy = -0.667015088188E+03 energy without entropy= -0.667015088188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6389 2 -39.0153 3 -38.3410 4 -38.7605 5 -38.6389 6 -39.0153 7 -38.7605 8 -38.3410 9 -42.5351 10 -42.4944 11 -44.3462 12 -43.3050 13 -43.7436 14 -43.7436 15 -43.3050 16 -44.3462 17 -97.6002 18 -98.3642 19 -98.1794 20 -98.8484 21 -98.3642 22 -97.6002 23 -98.8484 24 -98.1794 25 -97.7717 26 -97.0903 27 -97.3496 28 -96.6076 29 -97.7717 30 -97.0903 31 -96.6076 32 -97.3496 33 -77.5211 34 -78.7591 35 -77.4466 36 -77.9127 37 -77.0173 38 -78.1472 39 -77.1105 40 -77.7490 41 -78.0727 42 -78.5138 43 -78.0801 44 -78.3892 45 -77.3711 46 -78.1683 47 -77.6241 48 -78.2221 49 -79.6362 50 -77.9188 51 -78.8325 52 -78.5758 53 -79.0108 54 -77.5435 55 -77.1822 56 -79.5916 57 -78.6607 58 -79.0474 59 -78.1106 60 -78.7591 61 -77.5211 62 -77.9127 63 -77.4466 64 -78.1472 65 -77.0173 66 -77.7490 67 -77.1105 68 -78.5138 69 -78.0727 70 -78.3892 71 -78.0801 72 -78.1683 73 -77.3711 74 -78.2221 75 -77.6241 76 -79.6362 77 -77.9188 78 -78.5758 79 -78.8325 80 -77.5435 81 -79.0108 82 -79.5916 83 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251826 Edisp (eV): -9.18824 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 100462.47205100160.64549************ -531.63984 -131.14631 517.00227 Hartree109723.27333109503.14973-99612.40092 -315.62411 -76.68638 366.23986 E(xc) -2505.09509 -2506.71102 -2505.60526 -0.47454 -1.59205 2.18666 Local ************************205348.30342 828.01769 142.72364 -843.32258 n-local -674.22876 -675.98582 -680.15916 -3.74610 7.49464 -3.36418 augment 155.34066 158.67735 159.58671 1.12139 3.10008 -1.49484 Kinetic 10205.77986 10260.25453 10231.99322 23.19528 55.99095 -40.57096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.83365 -9.77937 -7.71317 -0.74450 0.24635 0.33185 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2033271755 eV energy without entropy= -676.2033271755 energy(sigma->0) = -676.20332718 d Force = 0.2359097E-01[ 0.646E-02, 0.407E-01] d Energy = 0.2398474E-01-0.394E-03 d Force =-0.2582818E+02[-0.258E+02,-0.259E+02] d Ewald =-0.2582856E+02 0.375E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2605403E-01 (-0.1647693E+01) number of electron 559.9999910 magnetization augmentation part 34.7309798 magnetization free energy = -0.667041103392E+03 energy without entropy= -0.667041103392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3435417E-01 (-0.3890118E-01) number of electron 559.9999910 magnetization augmentation part 34.7202324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 1.0179 free energy = -0.667075457559E+03 energy without entropy= -0.667075457559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2618046E-02 (-0.9723799E-03) number of electron 559.9999910 magnetization augmentation part 34.7227564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 1.0313 1.9927 free energy = -0.667072839513E+03 energy without entropy= -0.667072839513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3747283E-03 (-0.7506509E-03) number of electron 559.9999910 magnetization augmentation part 34.7271632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.1434 0.9714 0.9714 free energy = -0.667072464785E+03 energy without entropy= -0.667072464785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6286349E-04 (-0.1447481E-03) number of electron 559.9999910 magnetization augmentation part 34.7250999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.4781 1.0914 1.0914 0.7962 free energy = -0.667072401921E+03 energy without entropy= -0.667072401921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) 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-0.042162 -0.000282 3.89970 7.97284 2.97727 -0.006359 -0.009056 -0.009636 8.33558 -0.10632 1.42504 -0.036533 0.049217 -0.045869 7.94469 0.14238 -0.09766 0.035653 -0.104543 0.050108 6.02683 0.54085 9.00092 0.013123 0.116140 0.017766 5.68167 0.14212 10.45354 0.006479 -0.000285 0.047397 1.62755 2.49285 4.96405 -0.132998 0.108587 -0.119001 1.48838 13.61746 4.85145 -0.045723 -0.033002 0.022260 0.69747 2.08889 3.74179 0.019132 0.151979 0.028756 0.60200 14.05486 3.59082 0.030680 -0.050675 0.019548 5.46763 6.41620 0.82137 -0.126356 -0.019654 0.049232 5.74230 8.85115 0.14626 -0.080291 -0.239407 0.079012 6.98352 6.64243 0.66746 0.165126 -0.054741 0.019565 7.20076 9.24062 0.19615 0.326256 0.125699 0.021236 0.81966 1.97147 0.81753 -0.095011 -0.045997 0.036158 0.47087 13.31133 0.62431 -0.041512 -0.088892 0.022393 2.37267 1.71881 0.66936 0.077546 -0.104130 -0.032921 1.90284 13.76439 0.32832 -0.079993 -0.023653 0.052321 7.60799 1.97357 3.74857 -0.020072 -0.103803 -0.008147 7.61032 14.17611 4.32131 -0.013428 0.066862 -0.022807 7.54871 3.22521 2.83091 -0.036177 0.039713 -0.084998 7.09708 13.16200 3.24479 -0.038151 -0.056270 -0.051028 5.63586 -0.13169 5.96027 0.082582 0.042162 0.000282 4.50190 0.05496 6.98345 0.006359 0.009056 0.009636 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000003 -0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2561441607 eV energy without entropy= -676.2561441607 energy(sigma->0) = -676.25614416 d Force = 0.5206838E-01[ 0.382E-01, 0.659E-01] d Energy = 0.5281699E-01-0.749E-03 d Force =-0.2696724E+02[-0.269E+02,-0.270E+02] d Ewald =-0.2696704E+02-0.197E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052817 1 .order -0.052068 -0.065940 -0.038196 (g-gl).g = 0.231E+00 g.g = 0.208E+00 gl.gl = 0.231E+00 g(Force) = 0.208E+00 g(Stress)= 0.000E+00 ortho = 0.226E-01 gamma = 1.00281 trial = 0.28541 opt step = 0.58096 (harmonic = 0.67835) maximal distance =0.03162187 next E = -676.276752 (d E = -0.07342) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4338240E-02 (-0.1768103E+01) number of electron 559.9999898 magnetization augmentation part 34.7494848 magnetization free energy = -0.667068063681E+03 energy without entropy= -0.667068063681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3685512E-01 (-0.4177323E-01) number of electron 559.9999898 magnetization augmentation part 34.7384153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.667104918801E+03 energy without entropy= -0.667104918801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2855726E-02 (-0.1053718E-02) number of electron 559.9999898 magnetization augmentation part 34.7410526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 1.0309 2.0126 free energy = -0.667102063075E+03 energy without entropy= -0.667102063075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4295732E-03 (-0.8171049E-03) number of electron 559.9999898 magnetization augmentation part 34.7454556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.1629 0.9743 0.9743 free energy = -0.667101633502E+03 energy without entropy= -0.667101633502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6885964E-04 (-0.1587579E-03) number of electron 559.9999898 magnetization augmentation part 34.7433616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.4850 1.0949 1.0949 0.7990 free energy = -0.667101564642E+03 energy without entropy= -0.667101564642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4636028E-04 (-0.4147922E-04) number of electron 559.9999898 magnetization augmentation part 34.7433616 magnetization free energy = -0.667101611002E+03 energy without entropy= -0.667101611002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6582 2 -39.0342 3 -38.3209 4 -38.7806 5 -38.6582 6 -39.0342 7 -38.7806 8 -38.3209 9 -42.5686 10 -42.5206 11 -44.3507 12 -43.2618 13 -43.8091 14 -43.8091 15 -43.2618 16 -44.3507 17 -97.5789 18 -98.3702 19 -98.1304 20 -98.8712 21 -98.3702 22 -97.5789 23 -98.8712 24 -98.1304 25 -97.8004 26 -97.1185 27 -97.3459 28 -96.6184 29 -97.8004 30 -97.1185 31 -96.6184 32 -97.3459 33 -77.4624 34 -78.7306 35 -77.4056 36 -77.9548 37 -76.9496 38 -78.1906 39 -77.1168 40 -77.6699 41 -78.0816 42 -78.5745 43 -78.0569 44 -78.4415 45 -77.4297 46 -78.2091 47 -77.5858 48 -78.2298 49 -79.6647 50 -77.9260 51 -78.8576 52 -78.5938 53 -78.9038 54 -77.5645 55 -77.1770 56 -79.5822 57 -78.6765 58 -79.0774 59 -78.1193 60 -78.7306 61 -77.4624 62 -77.9548 63 -77.4056 64 -78.1906 65 -76.9496 66 -77.6699 67 -77.1168 68 -78.5745 69 -78.0816 70 -78.4415 71 -78.0569 72 -78.2091 73 -77.4297 74 -78.2298 75 -77.5858 76 -79.6647 77 -77.9260 78 -78.5938 79 -78.8576 80 -77.5645 81 -78.9038 82 -79.5822 83 -77.1770 84 -79.0774 85 -78.6765 86 -78.1193 87 -42.5354 88 -43.6079 89 -41.5617 90 -42.0072 91 -42.2762 92 -41.6380 93 -42.3733 94 -42.0655 95 -42.1947 96 -41.5142 97 -42.2639 98 -41.2505 99 -41.0092 100 -43.2057 101 -41.1785 102 -42.6080 103 -42.6108 104 -42.6296 105 -41.6553 106 -42.6184 107 -42.1384 108 -41.8356 109 -42.5354 110 -43.6080 111 -41.5617 112 -42.0072 113 -41.6380 114 -42.2761 115 -42.0655 116 -42.3734 117 -41.5142 118 -42.1948 119 -41.2506 120 -42.2639 121 -43.2058 122 -41.0091 123 -42.6081 124 -41.1785 125 -42.6296 126 -42.6107 127 -42.6184 128 -41.6552 129 -42.1385 130 -41.8356 E-fermi : -3.1846 XC(G=0): -4.2288 alpha+bet : -3.3226 Fermi energy: -3.1846122516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.2726 2.00000 53 -22.2112 2.00000 54 -22.2111 2.00000 55 -21.9270 2.00000 56 -21.9268 2.00000 57 -21.8703 2.00000 58 -21.8694 2.00000 59 -21.7789 2.00000 60 -21.7789 2.00000 61 -21.7250 2.00000 62 -21.7242 2.00000 63 -17.4699 2.00000 64 -17.4694 2.00000 65 -17.0193 2.00000 66 -17.0186 2.00000 67 -16.7055 2.00000 68 -16.7052 2.00000 69 -16.3031 2.00000 70 -16.3006 2.00000 71 -15.3308 2.00000 72 -15.3294 2.00000 73 -15.2393 2.00000 74 -15.2388 2.00000 75 -15.2250 2.00000 76 -15.2237 2.00000 77 -15.1106 2.00000 78 -15.0698 2.00000 79 -15.0437 2.00000 80 -15.0119 2.00000 81 -15.0048 2.00000 82 -14.9926 2.00000 83 -14.9333 2.00000 84 -14.9330 2.00000 85 -14.8997 2.00000 86 -14.8990 2.00000 87 -14.8588 2.00000 88 -14.8543 2.00000 89 -14.5924 2.00000 90 -14.5889 2.00000 91 -14.5684 2.00000 92 -14.5670 2.00000 93 -14.5422 2.00000 94 -14.5237 2.00000 95 -12.9691 2.00000 96 -12.9688 2.00000 97 -12.5488 2.00000 98 -12.5297 2.00000 99 -12.4571 2.00000 100 -12.4189 2.00000 101 -12.1027 2.00000 102 -12.1024 2.00000 103 -11.9837 2.00000 104 -11.9836 2.00000 105 -11.7410 2.00000 106 -11.7006 2.00000 107 -11.5803 2.00000 108 -11.4959 2.00000 109 -11.4482 2.00000 110 -11.4145 2.00000 111 -11.2085 2.00000 112 -11.1723 2.00000 113 -10.9877 2.00000 114 -10.9639 2.00000 115 -10.9495 2.00000 116 -10.9309 2.00000 117 -10.7348 2.00000 118 -10.7262 2.00000 119 -10.6833 2.00000 120 -10.6739 2.00000 121 -10.4694 2.00000 122 -10.4401 2.00000 123 -10.3445 2.00000 124 -10.3075 2.00000 125 -10.2634 2.00000 126 -10.2337 2.00000 127 -10.1638 2.00000 128 -10.1388 2.00000 129 -10.0936 2.00000 130 -10.0444 2.00000 131 -9.9638 2.00000 132 -9.9469 2.00000 133 -9.8963 2.00000 134 -9.8738 2.00000 135 -9.6524 2.00000 136 -9.6180 2.00000 137 -9.6044 2.00000 138 -9.6021 2.00000 139 -9.4774 2.00000 140 -9.4061 2.00000 141 -9.3867 2.00000 142 -9.3303 2.00000 143 -9.2837 2.00000 144 -9.2686 2.00000 145 -9.2627 2.00000 146 -9.2339 2.00000 147 -9.1112 2.00000 148 -9.1052 2.00000 149 -9.0432 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2.00000 250 -4.7015 2.00000 251 -4.6392 2.00000 252 -4.6341 2.00000 253 -4.5694 2.00000 254 -4.5423 2.00000 255 -4.5354 2.00000 256 -4.5306 2.00000 257 -4.4519 2.00000 258 -4.4508 2.00000 259 -4.4329 2.00000 260 -4.4054 2.00000 261 -4.3637 2.00000 262 -4.3269 2.00000 263 -4.2801 2.00000 264 -4.2730 2.00000 265 -4.2557 2.00000 266 -4.2551 2.00000 267 -4.2185 2.00000 268 -4.2086 2.00000 269 -4.1526 2.00000 270 -4.1244 2.00000 271 -4.0501 2.00000 272 -4.0468 2.00000 273 -3.8761 2.00000 274 -3.8732 2.00000 275 -3.8052 2.00000 276 -3.7889 2.00000 277 -3.7286 2.00000 278 -3.7241 2.00000 279 -3.5353 2.00000 280 -3.5270 2.00000 281 0.4383 0.00000 282 0.6080 0.00000 283 1.1818 0.00000 284 1.1870 0.00000 285 1.5368 0.00000 286 1.6755 0.00000 287 1.9332 0.00000 288 2.2243 0.00000 289 2.3530 0.00000 290 2.5109 0.00000 291 2.5352 0.00000 292 2.5486 0.00000 293 2.6444 0.00000 294 2.6796 0.00000 295 2.7282 0.00000 296 2.8333 0.00000 297 2.9050 0.00000 298 2.9764 0.00000 299 3.0298 0.00000 300 3.1007 0.00000 301 3.1183 0.00000 302 3.1418 0.00000 303 3.1968 0.00000 304 3.2280 0.00000 305 3.2345 0.00000 306 3.3063 0.00000 307 3.3687 0.00000 308 3.3688 0.00000 309 3.4198 0.00000 310 3.4371 0.00000 311 3.4725 0.00000 312 3.5099 0.00000 313 3.5331 0.00000 314 3.5556 0.00000 315 3.5828 0.00000 316 3.6524 0.00000 317 3.7480 0.00000 318 3.7619 0.00000 319 3.7686 0.00000 320 3.8602 0.00000 321 3.8837 0.00000 322 3.9054 0.00000 323 3.9140 0.00000 324 3.9771 0.00000 325 3.9865 0.00000 326 4.0317 0.00000 327 4.0376 0.00000 328 4.0717 0.00000 329 4.1535 0.00000 330 4.1722 0.00000 331 4.1856 0.00000 332 4.2018 0.00000 333 4.2429 0.00000 334 4.2848 0.00000 335 4.2867 0.00000 336 4.3073 0.00000 337 4.3577 0.00000 338 4.3818 0.00000 339 4.3896 0.00000 340 4.4395 0.00000 341 4.4446 0.00000 342 4.4972 0.00000 343 4.5145 0.00000 344 4.5185 0.00000 345 4.5248 0.00000 346 4.5679 0.00000 347 4.6096 0.00000 348 4.6211 0.00000 349 4.6297 0.00000 350 4.6413 0.00000 351 4.6631 0.00000 352 4.6955 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7669 2.00000 2 -31.7668 2.00000 3 -31.5171 2.00000 4 -31.5104 2.00000 5 -31.3927 2.00000 6 -31.3927 2.00000 7 -31.0470 2.00000 8 -31.0459 2.00000 9 -27.2753 2.00000 10 -27.2749 2.00000 11 -26.8768 2.00000 12 -26.8743 2.00000 13 -26.6758 2.00000 14 -26.6756 2.00000 15 -26.0402 2.00000 16 -26.0387 2.00000 17 -24.2216 2.00000 18 -24.2215 2.00000 19 -24.1954 2.00000 20 -24.1954 2.00000 21 -23.8030 2.00000 22 -23.7667 2.00000 23 -23.5761 2.00000 24 -23.5757 2.00000 25 -23.5597 2.00000 26 -23.4822 2.00000 27 -23.3769 2.00000 28 -23.3425 2.00000 29 -23.3403 2.00000 30 -23.3269 2.00000 31 -23.1753 2.00000 32 -23.1697 2.00000 33 -23.0653 2.00000 34 -23.0652 2.00000 35 -22.8825 2.00000 36 -22.8805 2.00000 37 -22.8522 2.00000 38 -22.8520 2.00000 39 -22.7840 2.00000 40 -22.7836 2.00000 41 -22.6418 2.00000 42 -22.6396 2.00000 43 -22.5894 2.00000 44 -22.5892 2.00000 45 -22.5680 2.00000 46 -22.5667 2.00000 47 -22.4215 2.00000 48 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0.002633 0.006696 0.010208 ----------------------------------------------------------------------------------- total drift: -0.000021 0.000001 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2807282850 eV energy without entropy= -676.2807282850 energy(sigma->0) = -676.28072828 d Force = 0.2390779E-01[ 0.826E-02, 0.396E-01] d Energy = 0.2458412E-01-0.676E-03 d Force =-0.2786637E+02[-0.278E+02,-0.279E+02] d Ewald =-0.2786610E+02-0.265E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2163572E-01 (-0.1769525E+01) number of electron 559.9999923 magnetization augmentation part 34.7265461 magnetization free energy = -0.667123200365E+03 energy without entropy= -0.667123200365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3651651E-01 (-0.4109525E-01) number of electron 559.9999923 magnetization augmentation part 34.7331207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.667159716870E+03 energy without entropy= -0.667159716870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2113609E-02 (-0.9279753E-03) number of electron 559.9999923 magnetization augmentation part 34.7284813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 1.0318 1.8892 free energy = -0.667157603260E+03 energy without entropy= -0.667157603260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6090262E-03 (-0.7110351E-03) number of electron 559.9999923 magnetization augmentation part 34.7248985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.1826 0.9283 0.9283 free energy = -0.667156994234E+03 energy without entropy= -0.667156994234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1357478E-04 (-0.1366556E-03) number of electron 559.9999923 magnetization augmentation part 34.7260594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.4613 0.9909 0.9909 0.8515 free energy = -0.667157007809E+03 energy without entropy= -0.667157007809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5265541E-04 (-0.3714538E-04) number of electron 559.9999923 magnetization augmentation part 34.7260594 magnetization free energy = -0.667157060464E+03 energy without entropy= -0.667157060464E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6703 2 -39.0393 3 -38.3225 4 -38.7964 5 -38.6703 6 -39.0393 7 -38.7964 8 -38.3225 9 -42.5727 10 -42.5348 11 -44.3469 12 -43.2435 13 -43.8092 14 -43.8092 15 -43.2435 16 -44.3469 17 -97.5962 18 -98.3922 19 -98.1503 20 -98.8742 21 -98.3922 22 -97.5962 23 -98.8742 24 -98.1503 25 -97.8133 26 -97.1219 27 -97.3480 28 -96.6180 29 -97.8133 30 -97.1219 31 -96.6180 32 -97.3480 33 -77.4932 34 -78.7109 35 -77.3994 36 -77.9603 37 -76.9775 38 -78.2124 39 -77.1311 40 -77.7002 41 -78.0548 42 -78.5900 43 -78.0958 44 -78.4331 45 -77.4500 46 -78.2309 47 -77.6048 48 -78.2552 49 -79.6701 50 -77.9243 51 -78.8709 52 -78.6184 53 -78.8295 54 -77.5727 55 -77.1789 56 -79.5679 57 -78.6778 58 -79.0843 59 -78.1202 60 -78.7109 61 -77.4932 62 -77.9603 63 -77.3994 64 -78.2124 65 -76.9775 66 -77.7002 67 -77.1311 68 -78.5900 69 -78.0548 70 -78.4331 71 -78.0958 72 -78.2309 73 -77.4500 74 -78.2552 75 -77.6048 76 -79.6701 77 -77.9243 78 -78.6184 79 -78.8709 80 -77.5727 81 -78.8295 82 -79.5679 83 -77.1789 84 -79.0843 85 -78.6778 86 -78.1202 87 -42.5613 88 -43.6150 89 -41.5523 90 -41.9988 91 -42.2903 92 -41.7112 93 -42.4043 94 -42.1209 95 -42.0411 96 -41.5009 97 -42.1544 98 -41.1742 99 -41.0166 100 -43.1688 101 -41.1779 102 -42.5967 103 -42.6013 104 -42.5918 105 -41.6478 106 -42.6041 107 -42.1278 108 -41.8421 109 -42.5614 110 -43.6151 111 -41.5523 112 -41.9989 113 -41.7112 114 -42.2903 115 -42.1209 116 -42.4043 117 -41.5010 118 -42.0412 119 -41.1742 120 -42.1544 121 -43.1689 122 -41.0166 123 -42.5967 124 -41.1778 125 -42.5919 126 -42.6013 127 -42.6041 128 -41.6477 129 -42.1278 130 -41.8420 E-fermi : -3.3030 XC(G=0): -4.2251 alpha+bet : -3.3226 Fermi energy: -3.3030494335 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7720 2.00000 2 -31.7720 2.00000 3 -31.5330 2.00000 4 -31.5261 2.00000 5 -31.4050 2.00000 6 -31.4050 2.00000 7 -31.0490 2.00000 8 -31.0480 2.00000 9 -27.2766 2.00000 10 -27.2761 2.00000 11 -26.8879 2.00000 12 -26.8853 2.00000 13 -26.6644 2.00000 14 -26.6642 2.00000 15 -26.0430 2.00000 16 -26.0415 2.00000 17 -24.2093 2.00000 18 -24.2093 2.00000 19 -24.1919 2.00000 20 -24.1918 2.00000 21 -23.7904 2.00000 22 -23.7504 2.00000 23 -23.5710 2.00000 24 -23.5001 2.00000 25 -23.4600 2.00000 26 -23.4598 2.00000 27 -23.3702 2.00000 28 -23.3301 2.00000 29 -23.3251 2.00000 30 -23.3242 2.00000 31 -23.2272 2.00000 32 -23.2267 2.00000 33 -23.0840 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182 -6.7522 2.00000 183 -6.7251 2.00000 184 -6.6961 2.00000 185 -6.6473 2.00000 186 -6.6303 2.00000 187 -6.5663 2.00000 188 -6.5508 2.00000 189 -6.5346 2.00000 190 -6.4991 2.00000 191 -6.4965 2.00000 192 -6.4958 2.00000 193 -6.4871 2.00000 194 -6.4182 2.00000 195 -6.3912 2.00000 196 -6.3548 2.00000 197 -6.3543 2.00000 198 -6.3201 2.00000 199 -6.3031 2.00000 200 -6.2710 2.00000 201 -6.2443 2.00000 202 -6.2312 2.00000 203 -6.1799 2.00000 204 -6.1548 2.00000 205 -6.1491 2.00000 206 -6.0909 2.00000 207 -6.0744 2.00000 208 -6.0353 2.00000 209 -6.0269 2.00000 210 -6.0238 2.00000 211 -5.9733 2.00000 212 -5.9565 2.00000 213 -5.9547 2.00000 214 -5.9123 2.00000 215 -5.8904 2.00000 216 -5.8422 2.00000 217 -5.7077 2.00000 218 -5.6719 2.00000 219 -5.6554 2.00000 220 -5.6496 2.00000 221 -5.6378 2.00000 222 -5.5739 2.00000 223 -5.5399 2.00000 224 -5.5217 2.00000 225 -5.5075 2.00000 226 -5.4879 2.00000 227 -5.4590 2.00000 228 -5.4038 2.00000 229 -5.3710 2.00000 230 -5.3527 2.00000 231 -5.3439 2.00000 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282 0.6188 0.00000 283 1.1882 0.00000 284 1.1961 0.00000 285 1.5426 0.00000 286 1.6837 0.00000 287 1.9373 0.00000 288 2.2233 0.00000 289 2.3510 0.00000 290 2.5105 0.00000 291 2.5370 0.00000 292 2.5462 0.00000 293 2.6510 0.00000 294 2.6792 0.00000 295 2.7215 0.00000 296 2.8346 0.00000 297 2.9069 0.00000 298 2.9778 0.00000 299 3.0272 0.00000 300 3.1038 0.00000 301 3.1112 0.00000 302 3.1385 0.00000 303 3.1985 0.00000 304 3.2194 0.00000 305 3.2362 0.00000 306 3.3039 0.00000 307 3.3576 0.00000 308 3.3701 0.00000 309 3.4204 0.00000 310 3.4369 0.00000 311 3.4728 0.00000 312 3.5033 0.00000 313 3.5303 0.00000 314 3.5598 0.00000 315 3.5779 0.00000 316 3.6603 0.00000 317 3.7449 0.00000 318 3.7631 0.00000 319 3.7675 0.00000 320 3.8534 0.00000 321 3.8814 0.00000 322 3.9069 0.00000 323 3.9149 0.00000 324 3.9739 0.00000 325 3.9833 0.00000 326 4.0270 0.00000 327 4.0320 0.00000 328 4.0683 0.00000 329 4.1546 0.00000 330 4.1682 0.00000 331 4.1850 0.00000 332 4.1972 0.00000 333 4.2433 0.00000 334 4.2822 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-0.009125 0.83158 8.03123 9.17150 0.001409 -0.016398 0.004461 2.77143 7.12002 0.11781 0.069130 -0.006100 -0.055225 7.51300 10.80122 5.82071 0.035731 0.040609 -0.018125 7.39177 5.15076 5.69557 -0.009767 -0.075650 0.032204 2.07648 14.42696 9.86364 -0.045040 0.142994 -0.026394 2.27959 1.11222 9.67865 -0.007263 -0.029524 -0.085633 7.40327 9.98498 9.52680 0.126514 0.080442 -0.047271 6.78717 5.76843 9.62939 0.014180 0.097280 -0.028045 0.83257 10.86541 5.84108 0.075409 -0.035610 -0.023029 0.68056 5.08113 6.20204 0.024180 0.011610 0.074013 2.95682 8.22973 3.03388 -0.008705 0.047477 0.004915 3.93538 3.80465 0.90343 0.000286 0.040263 -0.035387 3.93718 12.46300 1.21532 -0.210023 -0.240972 -0.217986 9.38635 3.95732 1.42502 0.042064 -0.025127 0.002773 8.39669 11.73926 1.39491 -0.051051 0.112165 -0.066150 1.44011 5.59096 1.89758 0.117340 0.162906 0.095421 1.08382 10.89033 1.39346 0.061996 0.033315 -0.029868 8.76062 6.33284 1.35405 -0.021235 0.073503 -0.056024 8.75361 9.36535 1.39959 -0.027803 -0.238782 -0.013425 3.87478 1.41980 1.50220 0.003621 -0.009116 0.079690 4.62644 14.80426 1.38179 -0.039681 0.358979 -0.061382 5.95857 2.52272 1.49221 0.041340 -0.011766 0.074186 6.15953 13.02207 1.91494 0.201687 0.016416 0.068956 9.25469 5.34412 3.49278 0.011867 -0.020135 0.113000 9.29193 10.65393 3.38904 0.004136 0.000526 0.213220 4.28557 3.14519 3.21195 0.052753 -0.159639 0.009125 4.27310 13.49972 3.40312 -0.016668 0.004151 0.176260 7.57002 -0.00343 0.78923 -0.001409 0.016398 -0.004461 5.63017 0.90778 9.84292 -0.069130 0.006100 0.055225 1.00983 2.87704 4.26515 0.009767 0.075650 -0.032204 0.88860 13.28218 4.14001 -0.035731 -0.040609 0.018125 6.12201 6.91558 0.28208 0.007263 0.029524 0.085633 6.32512 9.65644 0.09708 0.045040 -0.142994 0.026394 1.61444 2.25937 0.33134 -0.014180 -0.097280 0.028045 0.99833 14.09842 0.43392 -0.126514 -0.080442 0.047271 7.72104 2.94667 3.75869 -0.024180 -0.011610 -0.074013 7.56903 13.21799 4.11965 -0.075409 0.035610 0.023029 5.44478 -0.20193 6.92685 0.008705 -0.047477 -0.004915 0.06247 8.12215 8.53761 0.002427 -0.040369 0.002956 0.46672 7.91855 10.06416 -0.029446 0.109011 -0.076868 2.39696 7.46150 0.95717 0.000617 -0.110876 -0.068280 2.70371 7.86401 -0.50636 0.003375 -0.086623 0.039697 6.91508 10.46462 5.10195 0.013689 0.015557 -0.044890 6.77891 5.53588 4.99382 0.026362 -0.030457 0.013127 7.79629 10.03252 6.36922 -0.024895 0.012293 -0.001281 7.70462 5.93390 6.21812 0.008022 -0.031861 0.033640 2.62870 15.25233 9.82396 -0.196145 -0.055598 -0.076959 2.93903 1.59395 9.14671 0.030988 -0.053669 0.032765 1.17070 14.81899 9.76046 -0.120183 -0.185785 -0.000057 1.41423 1.36220 9.27798 0.083406 -0.017582 0.094168 7.93779 10.78087 9.32914 -0.035768 -0.021285 0.007916 7.58018 6.08273 9.14709 -0.078612 -0.013700 0.045033 6.50222 10.34064 9.62348 -0.088036 0.084341 -0.035393 6.01899 6.31432 9.29679 -0.021570 0.083395 0.031958 0.79838 9.90942 5.64856 0.020610 0.010761 0.048286 0.79427 6.06088 6.21290 -0.001359 -0.048874 -0.004961 1.31379 10.93293 6.71913 -0.001837 0.035471 0.005276 0.85111 4.80056 7.12616 0.012402 0.016857 -0.082413 2.75952 8.15597 3.99140 -0.070260 -0.039909 -0.001993 3.90439 7.98015 2.97821 0.023027 -0.011446 -0.008445 8.33913 -0.09435 1.42311 -0.002427 0.040369 -0.002956 7.93489 0.10925 -0.10344 0.029446 -0.109011 0.076868 6.00464 0.56630 9.00356 -0.000617 0.110876 0.068280 5.69789 0.16379 10.46708 -0.003375 0.086623 -0.039697 1.62269 2.49192 4.96690 -0.026362 0.030457 -0.013127 1.48652 13.61878 4.85878 -0.013689 -0.015557 0.044890 0.69698 2.09390 3.74260 -0.008022 0.031861 -0.033640 0.60531 14.05088 3.59151 0.024895 -0.012293 0.001281 5.46257 6.43385 0.81401 -0.030988 0.053669 -0.032765 5.77290 8.83107 0.13677 0.196145 0.055598 0.076959 6.98737 6.66560 0.68275 -0.083406 0.017582 -0.094168 7.23090 9.26441 0.20027 0.120183 0.185785 0.000057 0.82142 1.94507 0.81364 0.078612 0.013700 -0.045033 0.46381 13.30253 0.63158 0.035768 0.021285 -0.007916 2.38261 1.71348 0.66394 0.021570 -0.083395 -0.031958 1.89938 13.74276 0.33724 0.088036 -0.084341 0.035393 7.60733 1.96692 3.74783 0.001359 0.048874 0.004961 7.60322 14.17398 4.31217 -0.020610 -0.010761 -0.048286 7.55049 3.22724 2.83457 -0.012402 -0.016857 0.082413 7.08781 13.15047 3.24160 0.001837 -0.035471 -0.005276 5.64208 -0.12817 5.96933 0.070260 0.039909 0.001993 4.49721 0.04765 6.98252 -0.023027 0.011446 0.008445 ----------------------------------------------------------------------------------- total drift: -0.000023 0.000011 0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3355040092 eV energy without entropy= -676.3355040092 energy(sigma->0) = -676.33550401 d Force = 0.5426464E-01[ 0.406E-01, 0.679E-01] d Energy = 0.5477572E-01-0.511E-03 d Force = 0.1022271E+02[ 0.103E+02, 0.101E+02] d Ewald = 0.1022313E+02-0.414E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054776 1 .order -0.054265 -0.067948 -0.040582 (g-gl).g = 0.169E+00 g.g = 0.175E+00 gl.gl = 0.208E+00 g(Force) = 0.175E+00 g(Stress)= 0.000E+00 ortho = 0.280E-01 gamma = 0.81041 trial = 0.34452 opt step = 0.75472 (harmonic = 0.85542) maximal distance =0.03765804 next E = -676.360526 (d E = -0.07980) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1849628E-01 (-0.2506855E+01) number of electron 559.9999992 magnetization augmentation part 34.7072333 magnetization free energy = -0.667138511530E+03 energy without entropy= -0.667138511530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5224751E-01 (-0.5896252E-01) number of electron 559.9999992 magnetization augmentation part 34.7157556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 0.9410 free energy = -0.667190759041E+03 energy without entropy= -0.667190759041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3033255E-02 (-0.1339724E-02) number of electron 559.9999992 magnetization augmentation part 34.7096972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0297 1.8760 free energy = -0.667187725786E+03 energy without entropy= -0.667187725786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8983218E-03 (-0.1032212E-02) number of electron 559.9999992 magnetization augmentation part 34.7050921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 2.1797 0.9248 0.9248 free energy = -0.667186827464E+03 energy without entropy= -0.667186827464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1383546E-04 (-0.1976732E-03) number of electron 559.9999992 magnetization augmentation part 34.7065017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.4604 0.9877 0.9877 0.8548 free energy = -0.667186841300E+03 energy without entropy= -0.667186841300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7143540E-04 (-0.5489233E-04) number of electron 559.9999992 magnetization augmentation part 34.7065017 magnetization free energy = -0.667186912735E+03 energy without entropy= -0.667186912735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6866 2 -39.0451 3 -38.3286 4 -38.8153 5 -38.6866 6 -39.0451 7 -38.8153 8 -38.3286 9 -42.5796 10 -42.5520 11 -44.3413 12 -43.2251 13 -43.8070 14 -43.8070 15 -43.2251 16 -44.3413 17 -97.6191 18 -98.4182 19 -98.1733 20 -98.8762 21 -98.4183 22 -97.6191 23 -98.8762 24 -98.1733 25 -97.8284 26 -97.1258 27 -97.3531 28 -96.6185 29 -97.8284 30 -97.1258 31 -96.6185 32 -97.3531 33 -77.5290 34 -78.6849 35 -77.3949 36 -77.9673 37 -77.0128 38 -78.2388 39 -77.1528 40 -77.7365 41 -78.0213 42 -78.6049 43 -78.1423 44 -78.4222 45 -77.4772 46 -78.2571 47 -77.6305 48 -78.2855 49 -79.6736 50 -77.9251 51 -78.8885 52 -78.6487 53 -78.7401 54 -77.5867 55 -77.1817 56 -79.5482 57 -78.6808 58 -79.0917 59 -78.1225 60 -78.6849 61 -77.5290 62 -77.9673 63 -77.3949 64 -78.2388 65 -77.0128 66 -77.7365 67 -77.1528 68 -78.6049 69 -78.0213 70 -78.4222 71 -78.1423 72 -78.2571 73 -77.4772 74 -78.2855 75 -77.6305 76 -79.6737 77 -77.9251 78 -78.6487 79 -78.8885 80 -77.5867 81 -78.7401 82 -79.5482 83 -77.1817 84 -79.0917 85 -78.6808 86 -78.1225 87 -42.5895 88 -43.6118 89 -41.5417 90 -41.9859 91 -42.3090 92 -41.8013 93 -42.4423 94 -42.1878 95 -41.8603 96 -41.4870 97 -42.0236 98 -41.0908 99 -41.0278 100 -43.1222 101 -41.1782 102 -42.5801 103 -42.5913 104 -42.5467 105 -41.6408 106 -42.5868 107 -42.1140 108 -41.8507 109 -42.5895 110 -43.6119 111 -41.5417 112 -41.9860 113 -41.8014 114 -42.3089 115 -42.1878 116 -42.4424 117 -41.4870 118 -41.8604 119 -41.0908 120 -42.0237 121 -43.1222 122 -41.0277 123 -42.5802 124 -41.1782 125 -42.5467 126 -42.5913 127 -42.5868 128 -41.6407 129 -42.1140 130 -41.8506 E-fermi : -3.3207 XC(G=0): -4.2226 alpha+bet : -3.3226 Fermi energy: -3.3207398807 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7779 2.00000 2 -31.7779 2.00000 3 -31.5522 2.00000 4 -31.5450 2.00000 5 -31.4214 2.00000 6 -31.4214 2.00000 7 -31.0558 2.00000 8 -31.0548 2.00000 9 -27.2767 2.00000 10 -27.2762 2.00000 11 -26.9022 2.00000 12 -26.8996 2.00000 13 -26.6531 2.00000 14 -26.6530 2.00000 15 -26.0496 2.00000 16 -26.0480 2.00000 17 -24.2171 2.00000 18 -24.2171 2.00000 19 -24.1563 2.00000 20 -24.1563 2.00000 21 -23.7753 2.00000 22 -23.7301 2.00000 23 -23.5881 2.00000 24 -23.5240 2.00000 25 -23.3640 2.00000 26 -23.3297 2.00000 27 -23.3210 2.00000 28 -23.3206 2.00000 29 -23.3173 2.00000 30 -23.3114 2.00000 31 -23.2926 2.00000 32 -23.2823 2.00000 33 -23.0998 2.00000 34 -23.0996 2.00000 35 -22.9140 2.00000 36 -22.9138 2.00000 37 -22.8503 2.00000 38 -22.8501 2.00000 39 -22.7905 2.00000 40 -22.7901 2.00000 41 -22.6958 2.00000 42 -22.6925 2.00000 43 -22.5590 2.00000 44 -22.5586 2.00000 45 -22.5400 2.00000 46 -22.5383 2.00000 47 -22.4329 2.00000 48 -22.4325 2.00000 49 -22.3943 2.00000 50 -22.3931 2.00000 51 -22.3232 2.00000 52 -22.3213 2.00000 53 -22.1428 2.00000 54 -22.1427 2.00000 55 -21.9590 2.00000 56 -21.9589 2.00000 57 -21.8797 2.00000 58 -21.8784 2.00000 59 -21.8096 2.00000 60 -21.8090 2.00000 61 -21.7278 2.00000 62 -21.7273 2.00000 63 -17.4947 2.00000 64 -17.4941 2.00000 65 -17.0298 2.00000 66 -17.0290 2.00000 67 -16.7168 2.00000 68 -16.7164 2.00000 69 -16.3061 2.00000 70 -16.3034 2.00000 71 -15.3434 2.00000 72 -15.3418 2.00000 73 -15.2502 2.00000 74 -15.2496 2.00000 75 -15.2358 2.00000 76 -15.2338 2.00000 77 -15.1494 2.00000 78 -15.1058 2.00000 79 -15.0796 2.00000 80 -15.0461 2.00000 81 -15.0376 2.00000 82 -15.0264 2.00000 83 -14.9638 2.00000 84 -14.9634 2.00000 85 -14.9270 2.00000 86 -14.9263 2.00000 87 -14.8875 2.00000 88 -14.8829 2.00000 89 -14.6042 2.00000 90 -14.6007 2.00000 91 -14.5758 2.00000 92 -14.5748 2.00000 93 -14.5533 2.00000 94 -14.5357 2.00000 95 -12.9627 2.00000 96 -12.9622 2.00000 97 -12.5921 2.00000 98 -12.5690 2.00000 99 -12.5013 2.00000 100 -12.4644 2.00000 101 -12.1329 2.00000 102 -12.1326 2.00000 103 -11.9518 2.00000 104 -11.9513 2.00000 105 -11.7696 2.00000 106 -11.7255 2.00000 107 -11.5449 2.00000 108 -11.4960 2.00000 109 -11.4744 2.00000 110 -11.4499 2.00000 111 -11.2048 2.00000 112 -11.1407 2.00000 113 -11.1132 2.00000 114 -11.0925 2.00000 115 -10.7963 2.00000 116 -10.7676 2.00000 117 -10.7284 2.00000 118 -10.7193 2.00000 119 -10.6836 2.00000 120 -10.6741 2.00000 121 -10.4866 2.00000 122 -10.4505 2.00000 123 -10.3549 2.00000 124 -10.3141 2.00000 125 -10.2701 2.00000 126 -10.2306 2.00000 127 -10.1685 2.00000 128 -10.1456 2.00000 129 -10.0777 2.00000 130 -10.0350 2.00000 131 -9.9716 2.00000 132 -9.9541 2.00000 133 -9.9260 2.00000 134 -9.9153 2.00000 135 -9.6816 2.00000 136 -9.6474 2.00000 137 -9.6153 2.00000 138 -9.6135 2.00000 139 -9.5003 2.00000 140 -9.4190 2.00000 141 -9.4020 2.00000 142 -9.3545 2.00000 143 -9.2921 2.00000 144 -9.2899 2.00000 145 -9.2725 2.00000 146 -9.2526 2.00000 147 -9.1169 2.00000 148 -9.1063 2.00000 149 -9.0159 2.00000 150 -8.9959 2.00000 151 -8.9825 2.00000 152 -8.8339 2.00000 153 -8.7836 2.00000 154 -8.7452 2.00000 155 -8.6807 2.00000 156 -8.4496 2.00000 157 -8.4113 2.00000 158 -8.4009 2.00000 159 -8.3156 2.00000 160 -8.2475 2.00000 161 -8.1795 2.00000 162 -8.0349 2.00000 163 -7.9416 2.00000 164 -7.9396 2.00000 165 -7.5964 2.00000 166 -7.5772 2.00000 167 -7.3436 2.00000 168 -7.3348 2.00000 169 -7.2499 2.00000 170 -7.2166 2.00000 171 -7.1165 2.00000 172 -7.1150 2.00000 173 -7.0423 2.00000 174 -7.0353 2.00000 175 -7.0058 2.00000 176 -7.0004 2.00000 177 -6.8923 2.00000 178 -6.8360 2.00000 179 -6.8023 2.00000 180 -6.7855 2.00000 181 -6.7699 2.00000 182 -6.7500 2.00000 183 -6.7373 2.00000 184 -6.7023 2.00000 185 -6.6535 2.00000 186 -6.6432 2.00000 187 -6.5763 2.00000 188 -6.5721 2.00000 189 -6.5577 2.00000 190 -6.5043 2.00000 191 -6.4941 2.00000 192 -6.4924 2.00000 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----------------------------------------------------------------------------------------------- -.146E-04 0.192E-04 -.113E-04 0.853E-12 0.282E-12 0.138E-11 -.187E-13 -.444E-14 0.333E-13 0.575E-06 -.183E-06 0.222E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29363 7.98605 3.58727 -0.044862 -0.023747 0.072124 5.25842 8.15010 6.23303 0.018591 0.043198 -0.034152 5.69674 12.97349 6.47727 -0.018402 -0.000184 -0.056674 5.61132 2.81610 5.69340 -0.008815 0.052472 -0.036602 0.10797 0.04175 6.37345 0.044862 0.023747 -0.072124 3.14318 -0.12230 3.72770 -0.018591 -0.043198 0.034152 2.79028 5.21170 4.26732 0.008815 -0.052472 0.036602 2.70486 11.10991 3.48346 0.018402 0.000184 0.056674 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.01166 4.18511 0.72191 -0.050905 -0.167032 0.007811 1.90622 12.94535 8.50609 -0.027479 0.101216 0.101274 5.74265 0.38023 1.53660 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-0.068052 -0.065244 7.55129 3.22848 2.83677 -0.000310 -0.045173 0.169328 7.08211 13.14330 3.23919 0.044328 -0.017335 0.054645 5.64658 -0.12570 5.97410 0.047278 0.034250 0.063935 4.49453 0.04349 6.98208 -0.052837 0.017192 0.005957 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000019 0.000011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3647388883 eV energy without entropy= -676.3647388883 energy(sigma->0) = -676.36473889 d Force = 0.2853345E-01[ 0.875E-02, 0.483E-01] d Energy = 0.2923488E-01-0.701E-03 d Force = 0.1237517E+02[ 0.125E+02, 0.123E+02] d Ewald = 0.1237596E+02-0.792E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2581034E-01 (-0.1127971E+01) number of electron 560.0000037 magnetization augmentation part 34.6963111 magnetization free energy = -0.667212651642E+03 energy without entropy= -0.667212651642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2323604E-01 (-0.2642840E-01) number of electron 560.0000037 magnetization augmentation part 34.7061978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.667235887682E+03 energy without entropy= -0.667235887682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1287166E-02 (-0.6661660E-03) number of electron 560.0000037 magnetization augmentation part 34.6995201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0267 1.8759 free energy = -0.667234600516E+03 energy without entropy= -0.667234600516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1620315E-03 (-0.5961559E-03) number of electron 560.0000037 magnetization augmentation part 34.6942018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 2.1792 0.9158 0.9158 free energy = -0.667234438484E+03 energy without entropy= -0.667234438484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2130647E-04 (-0.1117864E-03) number of electron 560.0000037 magnetization augmentation part 34.6958971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.6002 1.0160 1.0160 0.8125 free energy = -0.667234417178E+03 energy without entropy= -0.667234417178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6864776E-04 (-0.3661865E-04) number of electron 560.0000037 magnetization augmentation part 34.6958971 magnetization free energy = -0.667234485826E+03 energy without entropy= -0.667234485826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6891 2 -39.0465 3 -38.3225 4 -38.8148 5 -38.6891 6 -39.0465 7 -38.8148 8 -38.3224 9 -42.5680 10 -42.5534 11 -44.3474 12 -43.2215 13 -43.8109 14 -43.8109 15 -43.2215 16 -44.3474 17 -97.6350 18 -98.4310 19 -98.1942 20 -98.8762 21 -98.4310 22 -97.6350 23 -98.8762 24 -98.1942 25 -97.8284 26 -97.1315 27 -97.3509 28 -96.6183 29 -97.8284 30 -97.1315 31 -96.6183 32 -97.3509 33 -77.5315 34 -78.7028 35 -77.4236 36 -77.9960 37 -77.0292 38 -78.2332 39 -77.1631 40 -77.7549 41 -78.0482 42 -78.5990 43 -78.1517 44 -78.4233 45 -77.4705 46 -78.2595 47 -77.6491 48 -78.2718 49 -79.6774 50 -77.9235 51 -78.8908 52 -78.6541 53 -78.6954 54 -77.5948 55 -77.1854 56 -79.5470 57 -78.6717 58 -79.0984 59 -78.1149 60 -78.7028 61 -77.5315 62 -77.9960 63 -77.4236 64 -78.2332 65 -77.0292 66 -77.7549 67 -77.1631 68 -78.5990 69 -78.0482 70 -78.4233 71 -78.1517 72 -78.2595 73 -77.4705 74 -78.2718 75 -77.6491 76 -79.6774 77 -77.9235 78 -78.6541 79 -78.8908 80 -77.5948 81 -78.6954 82 -79.5470 83 -77.1854 84 -79.0984 85 -78.6717 86 -78.1149 87 -42.5939 88 -43.6213 89 -41.5419 90 -41.9923 91 -42.3052 92 -41.8116 93 -42.4487 94 -42.1878 95 -41.8156 96 -41.4900 97 -41.9843 98 -41.1197 99 -41.0518 100 -43.1381 101 -41.1559 102 -42.5784 103 -42.5915 104 -42.5597 105 -41.6354 106 -42.6112 107 -42.1073 108 -41.8369 109 -42.5939 110 -43.6214 111 -41.5419 112 -41.9923 113 -41.8117 114 -42.3052 115 -42.1878 116 -42.4487 117 -41.4900 118 -41.8156 119 -41.1196 120 -41.9844 121 -43.1381 122 -41.0518 123 -42.5785 124 -41.1559 125 -42.5597 126 -42.5915 127 -42.6111 128 -41.6353 129 -42.1073 130 -41.8369 E-fermi : -3.3118 XC(G=0): -4.2097 alpha+bet : -3.3226 Fermi energy: -3.3117774562 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7794 2.00000 2 -31.7794 2.00000 3 -31.5521 2.00000 4 -31.5447 2.00000 5 -31.4239 2.00000 6 -31.4239 2.00000 7 -31.0500 2.00000 8 -31.0491 2.00000 9 -27.2738 2.00000 10 -27.2734 2.00000 11 -26.8993 2.00000 12 -26.8967 2.00000 13 -26.6227 2.00000 14 -26.6226 2.00000 15 -26.0384 2.00000 16 -26.0368 2.00000 17 -24.2228 2.00000 18 -24.2228 2.00000 19 -24.1577 2.00000 20 -24.1577 2.00000 21 -23.7900 2.00000 22 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6.68766 0.69583 -0.344551 0.094845 -0.207819 7.26389 9.29158 0.20428 -0.112818 0.210066 -0.025720 0.82456 1.92000 0.80903 0.153102 0.025256 -0.062379 0.45807 13.29480 0.63832 -0.018009 -0.060342 0.009772 2.39292 1.70613 0.65793 -0.038671 -0.064755 -0.022974 1.89831 13.71988 0.34670 0.009863 -0.049965 0.044672 7.60662 1.96079 3.74720 0.020917 0.202428 0.015505 7.59592 14.17197 4.30226 -0.025593 -0.042386 -0.063411 7.55181 3.22889 2.83972 -0.016812 -0.036868 0.112843 7.07878 13.13845 3.23810 0.047145 -0.003797 0.059848 5.64994 -0.12377 5.97779 0.038992 0.033860 0.062628 4.49230 0.04092 6.98184 -0.020128 0.007451 -0.001521 ----------------------------------------------------------------------------------- total drift: -0.000010 0.000000 0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4130607429 eV energy without entropy= -676.4130607429 energy(sigma->0) = -676.41306074 d Force = 0.4726050E-01[ 0.410E-01, 0.536E-01] d Energy = 0.4832185E-01-0.106E-02 d Force = 0.7008407E+01[ 0.708E+01, 0.694E+01] d Ewald = 0.7008384E+01 0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048322 1 .order -0.047260 -0.053554 -0.040967 (g-gl).g = 0.252E+00 g.g = 0.257E+00 gl.gl = 0.175E+00 g(Force) = 0.257E+00 g(Stress)= 0.000E+00 ortho = 0.213E-01 gamma = 1.44198 trial = 0.18611 opt step = 0.45644 (harmonic = 0.79182) maximal distance =0.03727144 next E = -676.446064 (d E = -0.08132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4771211E-03 (-0.2376562E+01) number of electron 560.0000069 magnetization augmentation part 34.6800273 magnetization free energy = -0.667233940057E+03 energy without entropy= -0.667233940057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4913017E-01 (-0.5597876E-01) number of electron 560.0000069 magnetization augmentation part 34.6954432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 0.8884 free energy = -0.667283070224E+03 energy without entropy= -0.667283070224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2802123E-02 (-0.1402180E-02) number of electron 560.0000069 magnetization augmentation part 34.6850952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0289 1.8545 free energy = -0.667280268100E+03 energy without entropy= -0.667280268100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5588678E-03 (-0.1284031E-02) number of electron 560.0000069 magnetization augmentation part 34.6767881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.1724 0.9121 0.9121 free energy = -0.667279709233E+03 energy without entropy= -0.667279709233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1255173E-03 (-0.2380264E-03) number of electron 560.0000069 magnetization augmentation part 34.6793601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.5949 1.0097 1.0097 0.8166 free energy = -0.667279583715E+03 energy without entropy= -0.667279583715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6753313E-04 (-0.8012445E-04) number of electron 560.0000069 magnetization augmentation part 34.6793601 magnetization free energy = -0.667279651249E+03 energy without entropy= -0.667279651249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6883 2 -39.0464 3 -38.3087 4 -38.8089 5 -38.6883 6 -39.0464 7 -38.8089 8 -38.3087 9 -42.5463 10 -42.5509 11 -44.3559 12 -43.2160 13 -43.8150 14 -43.8150 15 -43.2160 16 -44.3559 17 -97.6552 18 -98.4474 19 -98.2222 20 -98.8755 21 -98.4474 22 -97.6552 23 -98.8755 24 -98.2222 25 -97.8254 26 -97.1367 27 -97.3449 28 -96.6141 29 -97.8254 30 -97.1368 31 -96.6141 32 -97.3449 33 -77.5316 34 -78.7274 35 -77.4627 36 -78.0371 37 -77.0492 38 -78.2211 39 -77.1754 40 -77.7779 41 -78.0844 42 -78.5891 43 -78.1629 44 -78.4252 45 -77.4574 46 -78.2599 47 -77.6752 48 -78.2510 49 -79.6809 50 -77.9199 51 -78.8901 52 -78.6567 53 -78.6321 54 -77.6095 55 -77.1890 56 -79.5466 57 -78.6549 58 -79.1055 59 -78.0994 60 -78.7274 61 -77.5316 62 -78.0371 63 -77.4627 64 -78.2211 65 -77.0492 66 -77.7779 67 -77.1754 68 -78.5891 69 -78.0844 70 -78.4252 71 -78.1629 72 -78.2599 73 -77.4574 74 -78.2510 75 -77.6752 76 -79.6809 77 -77.9199 78 -78.6567 79 -78.8901 80 -77.6095 81 -78.6321 82 -79.5466 83 -77.1890 84 -79.1055 85 -78.6549 86 -78.0994 87 -42.5977 88 -43.6268 89 -41.5416 90 -41.9971 91 -42.2957 92 -41.8212 93 -42.4539 94 -42.1831 95 -41.7544 96 -41.4942 97 -41.9243 98 -41.1646 99 -41.0849 100 -43.1629 101 -41.1215 102 -42.5766 103 -42.5877 104 -42.5751 105 -41.6225 106 -42.6440 107 -42.0927 108 -41.8116 109 -42.5978 110 -43.6269 111 -41.5417 112 -41.9971 113 -41.8212 114 -42.2957 115 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0.35240 -0.109640 -0.000970 0.059045 7.60640 1.95910 3.74698 0.015444 0.161152 0.012077 7.59154 14.17028 4.29606 -0.028297 -0.005748 -0.060495 7.55257 3.22948 2.84402 -0.040247 -0.024677 0.032760 7.07394 13.13140 3.23652 0.052240 0.016717 0.069348 5.65483 -0.12097 5.98316 0.025837 0.033045 0.065576 4.48905 0.03719 6.98150 0.027084 -0.006638 -0.012310 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000031 0.000059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4594052982 eV energy without entropy= -676.4594052982 energy(sigma->0) = -676.45940530 d Force = 0.4553894E-01[ 0.316E-01, 0.595E-01] d Energy = 0.4634456E-01-0.806E-03 d Force = 0.1043460E+02[ 0.106E+02, 0.103E+02] d Ewald = 0.1043464E+02-0.359E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1792745E+00 (-0.9492193E+01) number of electron 560.0000103 magnetization augmentation part 34.6457910 magnetization free energy = -0.667100309190E+03 energy without entropy= -0.667100309190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2017768E+00 (-0.2306247E+00) number of electron 560.0000104 magnetization augmentation part 34.6825240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 0.8481 free energy = -0.667302085997E+03 energy without entropy= -0.667302085997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1151638E-01 (-0.5759628E-02) number of electron 560.0000104 magnetization augmentation part 34.6570376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 1.0333 1.8010 free energy = -0.667290569617E+03 energy without entropy= -0.667290569617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2896242E-02 (-0.5509303E-02) number of electron 560.0000103 magnetization augmentation part 34.6365092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.1664 0.9041 0.9041 free energy = -0.667287673375E+03 energy without entropy= -0.667287673375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6291504E-03 (-0.1022394E-02) number of electron 560.0000103 magnetization augmentation part 34.6420321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.5964 0.9938 0.9938 0.8206 free energy = -0.667287044224E+03 energy without entropy= -0.667287044224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1530507E-03 (-0.3051557E-03) number of electron 560.0000103 magnetization augmentation part 34.6442974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 2.6031 0.9720 0.9720 1.0244 1.0244 free energy = -0.667287197275E+03 energy without entropy= -0.667287197275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5207529E-04 (-0.2839644E-04) number of electron 560.0000103 magnetization augmentation part 34.6442974 magnetization free energy = -0.667287249350E+03 energy without entropy= -0.667287249350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6860 2 -39.0457 3 -38.2805 4 -38.7955 5 -38.6860 6 -39.0457 7 -38.7955 8 -38.2805 9 -42.5016 10 -42.5455 11 -44.3721 12 -43.2044 13 -43.8217 14 -43.8217 15 -43.2044 16 -44.3721 17 -97.6929 18 -98.4791 19 -98.2736 20 -98.8739 21 -98.4791 22 -97.6929 23 -98.8740 24 -98.2736 25 -97.8181 26 -97.1464 27 -97.3317 28 -96.6056 29 -97.8181 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2.41014 1.69193 0.64680 -0.114894 -0.059573 0.019477 1.89867 13.67848 0.36381 -0.344921 0.099321 0.088277 7.60596 1.95570 3.74654 0.003783 0.078121 0.004561 7.58278 14.16690 4.28365 -0.033983 0.067924 -0.054530 7.55407 3.23067 2.85262 -0.087176 0.002213 -0.129057 7.06427 13.11731 3.23337 0.064846 0.057888 0.093584 5.66461 -0.11537 5.99389 -0.004828 0.028330 0.090529 4.48257 0.02973 6.98083 0.122321 -0.035138 -0.032736 ----------------------------------------------------------------------------------- total drift: 0.000053 -0.000062 0.000120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4696223481 eV energy without entropy= -676.4696223481 energy(sigma->0) = -676.46962235 d Force = 0.9465134E-02[-0.442E-01, 0.632E-01] d Energy = 0.1021705E-01-0.752E-03 d Force = 0.2177076E+02[ 0.224E+02, 0.212E+02] d Ewald = 0.2177279E+02-0.203E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1957204E-01 (-0.1609380E+01) number of electron 560.0000086 magnetization augmentation part 34.6636217 magnetization free energy = -0.667267625234E+03 energy without entropy= -0.667267625234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3247671E-01 (-0.3653327E-01) number of electron 560.0000085 magnetization augmentation part 34.6553665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.667300101941E+03 energy without entropy= -0.667300101941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1776521E-02 (-0.9058718E-03) number of electron 560.0000085 magnetization augmentation part 34.6591249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0393 1.8341 free energy = -0.667298325420E+03 energy without entropy= -0.667298325420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2721622E-03 (-0.7287449E-03) number of electron 560.0000085 magnetization augmentation part 34.6636097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.1172 0.9313 0.9313 free energy = -0.667298053258E+03 energy without entropy= -0.667298053258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7113688E-04 (-0.1324090E-03) number of electron 560.0000085 magnetization augmentation part 34.6617640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.5164 1.0470 1.0470 0.8035 free energy = -0.667297982121E+03 energy without entropy= -0.667297982121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2805384E-04 (-0.3870742E-04) number of electron 560.0000085 magnetization augmentation part 34.6617640 magnetization free energy = -0.667298010175E+03 energy without entropy= -0.667298010175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251804 Edisp (eV): -9.18126 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 100486.27822100121.83920************ -513.06364 -111.59669 561.92183 Hartree109714.68309109462.78813-99574.75931 -287.32193 -69.97747 387.48087 E(xc) -2504.32382 -2505.90012 -2504.86441 -0.49209 -1.53072 2.40420 Local ************************205293.59990 777.38511 121.50879 -899.42539 n-local -672.62525 -675.58150 -679.36786 -4.00257 7.08898 -3.84015 augment 154.93042 158.53769 159.20193 1.34266 2.75845 -2.10713 Kinetic 10197.96242 10260.45820 10227.10998 26.57375 51.55526 -49.01728 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.00482 -9.74356 -7.69431 -0.68204 0.27333 0.36654 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4792690156 eV energy without entropy= -676.4792690156 energy(sigma->0) = -676.47926902 d Force = 0.8680649E-02[-0.851E-03, 0.182E-01] d Energy = 0.9646668E-02-0.966E-03 d Force =-0.9112012E+01[-0.901E+01,-0.921E+01] d Ewald =-0.9112198E+01 0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1743946E-01 (-0.1706950E+01) number of electron 560.0000102 magnetization augmentation part 34.6691533 magnetization free energy = -0.667315421585E+03 energy without entropy= -0.667315421585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3482410E-01 (-0.3880706E-01) number of electron 560.0000102 magnetization augmentation part 34.6710111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.667350245686E+03 energy without entropy= -0.667350245686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1774416E-02 (-0.9269539E-03) number of electron 560.0000102 magnetization augmentation part 34.6673455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 1.1029 1.5128 free energy = -0.667348471270E+03 energy without entropy= -0.667348471270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3814938E-03 (-0.6452380E-03) number of electron 560.0000102 magnetization augmentation part 34.6659300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 1.9166 0.9660 0.9660 free energy = -0.667348089776E+03 energy without entropy= -0.667348089776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3121753E-04 (-0.1153366E-03) number of electron 560.0000102 magnetization augmentation part 34.6660257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.4079 1.0507 1.0507 0.8275 free energy = -0.667348058559E+03 energy without entropy= -0.667348058559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) 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0.035144 -0.058814 7.55349 3.23060 2.85216 -0.074645 -0.013611 -0.075556 7.06470 13.11751 3.23408 0.034918 0.048330 0.052537 5.66479 -0.11503 5.99469 0.002321 0.031537 0.057780 4.48324 0.02944 6.98061 0.080085 -0.024520 -0.030044 ----------------------------------------------------------------------------------- total drift: 0.000054 -0.000063 0.000127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5299214786 eV energy without entropy= -676.5299214786 energy(sigma->0) = -676.52992148 d Force = 0.5079647E-01[ 0.420E-01, 0.596E-01] d Energy = 0.5065246E-01 0.144E-03 d Force =-0.1966581E+02[-0.195E+02,-0.198E+02] d Ewald =-0.1966607E+02 0.258E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050652 1 .order -0.050796 -0.059579 -0.042014 (g-gl).g = 0.322E+00 g.g = 0.321E+00 gl.gl = 0.257E+00 g(Force) = 0.321E+00 g(Stress)= 0.000E+00 ortho = 0.382E-02 gamma = 1.25172 trial = 0.18264 opt step = 0.61953 (harmonic = 0.61953) maximal distance =0.07358097 next E = -676.580314 (d E = -0.10104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1408946E+00 (-0.9778957E+01) number of electron 560.0000127 magnetization augmentation part 34.6855092 magnetization free energy = -0.667207163970E+03 energy without entropy= -0.667207163970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2061752E+00 (-0.2287953E+00) number of electron 560.0000127 magnetization augmentation part 34.6964404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 free energy = -0.667413339130E+03 energy without entropy= -0.667413339130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1049719E-01 (-0.5513894E-02) number of electron 560.0000127 magnetization augmentation part 34.6807577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 1.1031 1.4896 free energy = -0.667402841938E+03 energy without entropy= -0.667402841938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2200368E-02 (-0.3660197E-02) number of electron 560.0000127 magnetization augmentation part 34.6747527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 1.9000 0.9740 0.9740 free energy = -0.667400641570E+03 energy without entropy= -0.667400641570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8910766E-04 (-0.6512052E-03) number of electron 560.0000127 magnetization augmentation part 34.6753696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.4013 1.0506 1.0506 0.8323 free energy = -0.667400552463E+03 energy without entropy= -0.667400552463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3228069E-03 (-0.1620705E-03) number of electron 560.0000127 magnetization augmentation part 34.6752342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.4348 1.0663 1.0663 0.9843 0.9843 free energy = -0.667400875269E+03 energy without entropy= -0.667400875269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.9211397E-04 (-0.1194900E-04) number of electron 560.0000127 magnetization augmentation part 34.6752342 magnetization free energy = -0.667400967383E+03 energy without entropy= -0.667400967383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7234 2 -39.0490 3 -38.2636 4 -38.8252 5 -38.7234 6 -39.0490 7 -38.8252 8 -38.2636 9 -42.5203 10 -42.5703 11 -44.3524 12 -43.2057 13 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0.185659 0.139270 8.35808 11.71518 1.36098 0.086627 -0.099683 0.053590 1.43909 5.63622 1.92309 -0.063632 -0.103446 -0.041369 1.05493 10.89480 1.37907 -0.294254 -0.058378 0.066022 8.74396 6.32774 1.34373 0.079814 -0.184321 0.085465 8.74366 9.32652 1.43164 0.136652 0.203094 0.010253 3.90809 1.44443 1.53185 0.013863 0.074222 -0.065250 4.60129 14.83374 1.38494 -0.079355 -0.233907 0.119082 5.98539 2.56063 1.49961 0.027738 0.061658 -0.023648 6.13884 13.02579 1.91835 -0.549213 0.170816 -0.099464 9.24084 5.33310 3.48835 -0.127329 -0.098935 -0.088608 9.26569 10.67609 3.39573 0.041732 -0.057034 -0.329827 4.31248 3.17241 3.21357 0.010960 0.042384 0.089926 4.23819 13.49906 3.41442 0.090664 0.081111 -0.499043 7.56591 0.03112 0.80209 0.132287 0.011675 -0.099585 5.56377 0.98291 9.88569 -0.072129 0.054434 0.132583 1.01200 2.89318 4.26816 0.098518 -0.193617 0.061262 0.89086 13.27871 4.16323 -0.017482 0.064719 -0.010912 6.13258 7.02972 0.33135 -0.400801 0.204524 -0.356525 6.40270 9.64474 0.05793 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6.75682 0.72140 0.353064 -0.186765 0.185367 7.34893 9.38327 0.21372 0.056265 -0.145737 -0.034364 0.84222 1.84756 0.79321 0.106294 -0.045151 0.020202 0.43803 13.26499 0.65922 0.130670 0.120662 -0.038684 2.41911 1.68041 0.63946 -0.005390 -0.115866 0.072303 1.89148 13.65197 0.37777 0.150508 -0.109967 0.027164 7.60577 1.95561 3.74633 -0.033381 -0.257832 -0.005777 7.57287 14.16457 4.26927 -0.043096 0.026895 -0.065386 7.55358 3.23160 2.85955 -0.090671 -0.024113 -0.106787 7.05618 13.10412 3.23268 -0.023689 0.065187 -0.018983 5.67486 -0.10872 6.00718 -0.016392 0.030964 0.031516 4.47845 0.02139 6.97941 0.073721 -0.027725 -0.043049 ----------------------------------------------------------------------------------- total drift: 0.000033 -0.000037 0.000035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5841964236 eV energy without entropy= -676.5841964236 energy(sigma->0) = -676.58419642 d Force = 0.5212585E-01[ 0.375E-02, 0.100E+00] d Energy = 0.5427495E-01-0.215E-02 d Force =-0.4577530E+02[-0.449E+02,-0.467E+02] d Ewald =-0.4577716E+02 0.186E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1234177E-01 (-0.3471728E+01) number of electron 560.0000123 magnetization augmentation part 34.7029569 magnetization free energy = -0.667413217042E+03 energy without entropy= -0.667413217042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7129976E-01 (-0.8045037E-01) number of electron 560.0000123 magnetization augmentation part 34.6935929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 0.9730 free energy = -0.667484516799E+03 energy without entropy= -0.667484516799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4443011E-02 (-0.2056100E-02) number of electron 560.0000123 magnetization augmentation part 34.6938111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 1.0033 2.0049 free energy = -0.667480073788E+03 energy without entropy= -0.667480073788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6390746E-03 (-0.1817594E-02) number of electron 560.0000123 magnetization augmentation part 34.6983535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.1933 0.8945 0.8945 free energy = -0.667479434713E+03 energy without entropy= -0.667479434713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1640581E-03 (-0.3243293E-03) number of electron 560.0000123 magnetization augmentation part 34.6964582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.4385 1.0044 1.0044 0.8427 free energy = -0.667479270655E+03 energy without entropy= -0.667479270655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8141105E-04 (-0.1311039E-03) number of electron 560.0000123 magnetization augmentation part 34.6949442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.5070 1.0500 1.0500 0.9454 0.9454 free energy = -0.667479352066E+03 energy without entropy= -0.667479352066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5972870E-04 (-0.9431402E-05) number of electron 560.0000123 magnetization augmentation part 34.6949442 magnetization free energy = -0.667479411795E+03 energy without entropy= -0.667479411795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7480 2 -39.0600 3 -38.2677 4 -38.8376 5 -38.7480 6 -39.0600 7 -38.8376 8 -38.2677 9 -42.5464 10 -42.5716 11 -44.3433 12 -43.2068 13 -43.8525 14 -43.8525 15 -43.2068 16 -44.3433 17 -97.6786 18 -98.4990 19 -98.2198 20 -98.8759 21 -98.4990 22 -97.6786 23 -98.8759 24 -98.2198 25 -97.8397 26 -97.2072 27 -97.3389 28 -96.6575 29 -97.8397 30 -97.2073 31 -96.6575 32 -97.3389 33 -77.5916 34 -78.7221 35 -77.4843 36 -78.1164 37 -77.0400 38 -78.2173 39 -77.2238 40 -77.8330 41 -78.1356 42 -78.5720 43 -78.0954 44 -78.4356 45 -77.5034 46 -78.3338 47 -77.6428 48 -78.2617 49 -79.7014 50 -77.9029 51 -78.9342 52 -78.6722 53 -78.3944 54 -77.7513 55 -77.1990 56 -79.5529 57 -78.6273 58 -79.1584 59 -78.0611 60 -78.7221 61 -77.5916 62 -78.1164 63 -77.4843 64 -78.2173 65 -77.0400 66 -77.8330 67 -77.2238 68 -78.5720 69 -78.1356 70 -78.4356 71 -78.0954 72 -78.3338 73 -77.5034 74 -78.2617 75 -77.6428 76 -79.7014 77 -77.9029 78 -78.6721 79 -78.9342 80 -77.7513 81 -78.3944 82 -79.5529 83 -77.1990 84 -79.1584 85 -78.6273 86 -78.0611 87 -42.5881 88 -43.6154 89 -41.5458 90 -41.9794 91 -42.2929 92 -41.6909 93 -42.5276 94 -42.1101 95 -41.4089 96 -41.6984 97 -41.8211 98 -41.3878 99 -41.0403 100 -43.1682 101 -41.1551 102 -42.6243 103 -42.5652 104 -42.6852 105 -41.6020 106 -42.7246 107 -42.0665 108 -41.7954 109 -42.5881 110 -43.6155 111 -41.5459 112 -41.9793 113 -41.6909 114 -42.2929 115 -42.1102 116 -42.5276 117 -41.6984 118 -41.4090 119 -41.3879 120 -41.8211 121 -43.1682 122 -41.0403 123 -42.6243 124 -41.1551 125 -42.6852 126 -42.5652 127 -42.7246 128 -41.6019 129 -42.0665 130 -41.7954 E-fermi : -3.3095 XC(G=0): -4.2133 alpha+bet : -3.3226 Fermi energy: -3.3094511283 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7935 2.00000 2 -31.7935 2.00000 3 -31.5775 2.00000 4 -31.5682 2.00000 5 -31.4827 2.00000 6 -31.4827 2.00000 7 -30.9979 2.00000 8 -30.9971 2.00000 9 -27.2661 2.00000 10 -27.2655 2.00000 11 -26.9490 2.00000 12 -26.9463 2.00000 13 -26.6084 2.00000 14 -26.6083 2.00000 15 -26.0563 2.00000 16 -26.0547 2.00000 17 -24.2188 2.00000 18 -24.2188 2.00000 19 -24.1679 2.00000 20 -24.1679 2.00000 21 -23.8900 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2.00000 72 -15.3595 2.00000 73 -15.2639 2.00000 74 -15.2631 2.00000 75 -15.2540 2.00000 76 -15.2513 2.00000 77 -15.1912 2.00000 78 -15.1319 2.00000 79 -15.1047 2.00000 80 -15.0793 2.00000 81 -15.0704 2.00000 82 -15.0526 2.00000 83 -15.0276 2.00000 84 -15.0272 2.00000 85 -14.9827 2.00000 86 -14.9820 2.00000 87 -14.9454 2.00000 88 -14.9389 2.00000 89 -14.5534 2.00000 90 -14.5499 2.00000 91 -14.5161 2.00000 92 -14.5159 2.00000 93 -14.5011 2.00000 94 -14.4858 2.00000 95 -12.9615 2.00000 96 -12.9603 2.00000 97 -12.6657 2.00000 98 -12.6392 2.00000 99 -12.5468 2.00000 100 -12.5154 2.00000 101 -12.1256 2.00000 102 -12.1252 2.00000 103 -11.9979 2.00000 104 -11.9967 2.00000 105 -11.8346 2.00000 106 -11.7936 2.00000 107 -11.6755 2.00000 108 -11.6015 2.00000 109 -11.5535 2.00000 110 -11.5241 2.00000 111 -11.2058 2.00000 112 -11.1406 2.00000 113 -11.0285 2.00000 114 -11.0157 2.00000 115 -10.7239 2.00000 116 -10.7085 2.00000 117 -10.6937 2.00000 118 -10.6835 2.00000 119 -10.6608 2.00000 120 -10.6538 2.00000 121 -10.5425 2.00000 122 -10.4897 2.00000 123 -10.4878 2.00000 124 -10.4584 2.00000 125 -10.3175 2.00000 126 -10.3026 2.00000 127 -10.2240 2.00000 128 -10.1801 2.00000 129 -10.1498 2.00000 130 -10.1172 2.00000 131 -9.9900 2.00000 132 -9.9847 2.00000 133 -9.9672 2.00000 134 -9.9613 2.00000 135 -9.7198 2.00000 136 -9.6748 2.00000 137 -9.6268 2.00000 138 -9.6241 2.00000 139 -9.5199 2.00000 140 -9.4531 2.00000 141 -9.4424 2.00000 142 -9.4009 2.00000 143 -9.3989 2.00000 144 -9.3792 2.00000 145 -9.3121 2.00000 146 -9.2863 2.00000 147 -9.1566 2.00000 148 -9.1471 2.00000 149 -9.0643 2.00000 150 -8.9701 2.00000 151 -8.9646 2.00000 152 -8.8796 2.00000 153 -8.7994 2.00000 154 -8.7609 2.00000 155 -8.6907 2.00000 156 -8.4269 2.00000 157 -8.3969 2.00000 158 -8.2673 2.00000 159 -8.2492 2.00000 160 -8.1576 2.00000 161 -8.1561 2.00000 162 -8.0369 2.00000 163 -7.9420 2.00000 164 -7.9405 2.00000 165 -7.6229 2.00000 166 -7.6009 2.00000 167 -7.2980 2.00000 168 -7.2803 2.00000 169 -7.2514 2.00000 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220 -5.6502 2.00000 221 -5.6223 2.00000 222 -5.5888 2.00000 223 -5.5640 2.00000 224 -5.5451 2.00000 225 -5.5102 2.00000 226 -5.4845 2.00000 227 -5.4438 2.00000 228 -5.4257 2.00000 229 -5.4046 2.00000 230 -5.3619 2.00000 231 -5.3326 2.00000 232 -5.3117 2.00000 233 -5.2651 2.00000 234 -5.2604 2.00000 235 -5.1964 2.00000 236 -5.1946 2.00000 237 -5.0966 2.00000 238 -5.0944 2.00000 239 -4.9789 2.00000 240 -4.9742 2.00000 241 -4.9493 2.00000 242 -4.9423 2.00000 243 -4.9327 2.00000 244 -4.9305 2.00000 245 -4.8799 2.00000 246 -4.8779 2.00000 247 -4.8007 2.00000 248 -4.7954 2.00000 249 -4.7582 2.00000 250 -4.7412 2.00000 251 -4.6942 2.00000 252 -4.6767 2.00000 253 -4.6478 2.00000 254 -4.6399 2.00000 255 -4.6293 2.00000 256 -4.6199 2.00000 257 -4.5225 2.00000 258 -4.5208 2.00000 259 -4.4706 2.00000 260 -4.4639 2.00000 261 -4.4628 2.00000 262 -4.4255 2.00000 263 -4.3540 2.00000 264 -4.3455 2.00000 265 -4.3406 2.00000 266 -4.3304 2.00000 267 -4.2697 2.00000 268 -4.2530 2.00000 269 -4.2052 2.00000 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3.73616 0.029568 -0.022494 0.046799 2.80140 5.16998 4.29516 0.021520 0.011617 -0.003885 2.67407 11.11925 3.44008 0.051943 -0.021819 0.115109 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.96511 4.14301 0.77449 0.013021 -0.092800 0.054800 1.94561 12.95119 8.52705 0.079691 -0.004332 0.170151 5.72383 0.38783 1.55150 0.128469 -0.014208 0.071219 2.67778 7.63997 8.40922 -0.128469 0.014208 -0.071219 6.45599 11.13221 1.43367 -0.079691 0.004332 -0.170151 6.43649 3.88479 9.18623 -0.013021 0.092800 -0.054800 8.70448 13.44492 8.09485 -0.028496 -0.083985 0.040763 8.45606 2.70142 7.93813 -0.145421 -0.116073 0.051534 3.74584 10.63204 7.96901 -0.228595 0.005851 -0.082622 3.84683 5.21018 8.14183 0.130324 0.090089 0.062189 9.54737 5.32638 2.02260 0.145421 0.116073 -0.051534 -0.30288 10.63848 1.86587 0.028496 0.083985 -0.040763 4.55477 2.81762 1.81890 -0.130324 -0.090089 -0.062189 4.65576 13.45136 1.99172 0.228595 -0.005851 0.082622 2.07660 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2.41189 5.45972 8.45952 0.017743 -0.050779 0.047900 8.74110 13.40454 6.57050 -0.039745 0.042822 0.083569 8.76672 2.69854 6.47596 0.135778 0.036603 0.041856 4.16659 10.58297 6.55330 0.018274 -0.090877 0.133542 4.08392 4.85157 6.74663 0.002159 -0.051316 -0.084266 0.83520 7.99059 9.15832 -0.090899 -0.024822 0.027339 2.85016 7.03126 0.06619 0.045081 -0.071567 -0.041220 7.51087 10.80476 5.79374 0.024120 -0.028083 0.000665 7.38919 5.13166 5.69265 -0.112260 0.199460 -0.083916 1.98373 14.43391 9.90671 0.043723 -0.366298 -0.083619 2.27239 0.97760 9.62434 0.044340 -0.147107 0.236820 7.39557 10.05023 9.47727 0.150957 0.079766 -0.071857 6.76866 5.82945 9.62717 -0.003667 -0.055865 0.028374 0.85065 10.88159 5.86387 -0.028616 0.027904 -0.128510 0.67200 5.10106 6.18672 -0.042248 -0.122261 -0.027596 2.98155 8.28103 3.01214 -0.050665 -0.015645 -0.025191 3.93563 3.83025 0.89689 -0.068097 -0.089473 0.148451 3.88633 12.48496 1.20224 0.013425 0.029716 -0.067821 9.45081 3.96195 1.39731 0.080293 0.213751 0.124532 8.35382 11.71015 1.35600 0.022363 -0.104840 0.075713 1.43803 5.64289 1.92727 0.053295 -0.033326 -0.057673 1.04529 10.89474 1.37772 -0.001293 -0.021613 0.001424 8.74169 6.32474 1.34246 -0.002526 -0.018731 0.003655 8.74503 9.32382 1.43750 0.100087 0.092593 -0.018159 3.91375 1.44937 1.53615 -0.019540 0.005254 -0.098944 4.59594 14.83377 1.38887 -0.068278 -0.046636 0.050600 5.98971 2.56808 1.50120 -0.017743 0.050779 -0.047900 6.12587 13.03055 1.91836 -0.218089 0.003665 -0.123112 9.23671 5.32926 3.48477 -0.135778 -0.036603 -0.041856 9.26233 10.67886 3.39023 0.039745 -0.042822 -0.083569 4.31768 3.17623 3.21409 -0.002159 0.051316 0.084266 4.23501 13.50043 3.40743 -0.018274 0.090877 -0.133542 7.56640 0.03721 0.80240 0.090899 0.024822 -0.027339 5.55145 0.99654 9.89454 -0.045081 0.071567 0.041220 1.01241 2.89614 4.26808 0.112260 -0.199460 0.083916 0.89073 13.27864 4.16698 -0.024120 0.028083 -0.000665 6.12921 7.05020 0.33638 -0.044340 0.147107 -0.236820 6.41787 9.64949 0.05402 -0.043723 0.366298 0.083619 1.63294 2.19835 0.33355 0.003667 0.055865 -0.028374 1.00603 14.03317 0.48345 -0.150957 -0.079766 0.071857 7.72960 2.92674 3.77401 0.042248 0.122261 0.027596 7.55095 13.20181 4.09686 0.028616 -0.027904 0.128510 5.42005 -0.25323 6.94858 0.050665 0.015645 0.025191 0.04712 8.06202 8.54226 0.134022 -0.030890 -0.000996 0.50531 8.08673 10.06796 0.020507 0.098956 -0.138316 2.49310 7.32903 0.92894 -0.032099 -0.036382 -0.053993 2.63530 7.75018 -0.55393 0.038637 -0.064625 0.055869 6.92666 10.46309 5.06235 0.028229 0.048492 0.029836 6.79607 5.53995 4.97540 0.118186 -0.135015 0.190163 7.77701 10.05031 6.36636 -0.018943 -0.000802 -0.012172 7.70919 5.91177 6.22493 -0.050704 -0.141439 -0.041800 2.44148 15.32594 9.84618 -0.296273 0.011824 -0.137599 2.96132 1.50130 9.18901 0.171991 0.070469 -0.098590 1.03411 14.68106 9.74558 -0.069145 0.141249 0.041880 1.41946 1.25791 9.23164 -0.051303 0.088311 -0.041386 7.96706 10.82472 9.29709 -0.060896 -0.027531 0.017777 7.55391 6.19729 9.17054 -0.146635 0.011336 0.012711 6.51094 10.44772 9.57529 -0.057886 0.065609 -0.039465 5.97718 6.35495 9.32440 0.020141 0.084661 -0.058330 0.83460 9.91993 5.69994 0.037764 -0.001480 0.058273 0.79641 6.07613 6.21462 0.009166 0.080701 -0.012556 1.35046 10.98588 6.72908 -0.005779 -0.062759 -0.032073 0.84915 4.79595 7.09846 0.081440 0.028986 0.061498 2.72136 8.13260 3.94619 0.028390 -0.025902 -0.043774 3.92486 8.01124 2.98254 -0.004637 0.010815 0.040813 8.35448 -0.03422 1.41846 -0.134022 0.030890 0.000996 7.89629 -0.05893 -0.10723 -0.020507 -0.098956 0.138316 5.90850 0.69877 9.03179 0.032099 0.036382 0.053993 5.76630 0.27762 10.51465 -0.038637 0.064625 -0.055869 1.60553 2.48785 4.98532 -0.118186 0.135015 -0.190163 1.47494 13.62031 4.89837 -0.028229 -0.048492 -0.029836 0.69241 2.11603 3.73580 0.050704 0.141439 0.041800 0.62459 14.03309 3.59436 0.018943 0.000802 0.012172 5.44028 6.52650 0.77171 -0.171991 -0.070469 0.098590 5.96012 8.75746 0.11455 0.296273 -0.011824 0.137599 6.98214 6.76989 0.72908 0.051303 -0.088311 0.041386 7.36749 9.40234 0.21515 0.069145 -0.141249 -0.041880 0.84769 1.83051 0.79019 0.146635 -0.011336 -0.012711 0.43455 13.25868 0.66364 0.060896 0.027531 -0.017777 2.42442 1.67285 0.63633 -0.020141 -0.084661 0.058330 1.89066 13.63568 0.38544 0.057886 -0.065609 0.039465 7.60519 1.95167 3.74610 -0.009166 -0.080701 0.012556 7.56701 14.16347 4.26078 -0.037764 0.001480 -0.058273 7.55245 3.23185 2.86227 -0.081440 -0.028986 -0.061498 7.05114 13.09752 3.23165 0.005779 0.062759 0.032073 5.68025 -0.10480 6.01453 -0.028390 0.025902 0.043774 4.47674 0.01656 6.97819 0.004637 -0.010815 -0.040813 ----------------------------------------------------------------------------------- total drift: -0.000012 -0.000032 -0.000055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6614898564 eV energy without entropy= -676.6614898564 energy(sigma->0) = -676.66148986 d Force = 0.7634886E-01[ 0.538E-01, 0.989E-01] d Energy = 0.7729343E-01-0.945E-03 d Force =-0.4385182E+02[-0.437E+02,-0.440E+02] d Ewald =-0.4385209E+02 0.267E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.077293 1 .order -0.076349 -0.098930 -0.053768 (g-gl).g = 0.289E+00 g.g = 0.359E+00 gl.gl = 0.321E+00 g(Force) = 0.359E+00 g(Stress)= 0.000E+00 ortho = 0.860E-02 gamma = 0.89977 trial = 0.27002 opt step = 0.52814 (harmonic = 0.59150) maximal distance =0.06338250 next E = -676.688014 (d E = -0.10382) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2914366E-01 (-0.3172914E+01) number of electron 560.0000100 magnetization augmentation part 34.7198620 magnetization free energy = -0.667450208403E+03 energy without entropy= -0.667450208403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6518814E-01 (-0.7385146E-01) number of electron 560.0000100 magnetization augmentation part 34.7104742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.667515396547E+03 energy without entropy= -0.667515396547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4122952E-02 (-0.1905535E-02) number of electron 560.0000100 magnetization augmentation part 34.7112019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 1.0015 2.0143 free energy = -0.667511273595E+03 energy without entropy= -0.667511273595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5937359E-03 (-0.1710641E-02) number of electron 560.0000100 magnetization augmentation part 34.7155747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.1943 0.8923 0.8923 free energy = -0.667510679860E+03 energy without entropy= -0.667510679860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1844505E-03 (-0.3018562E-03) number of electron 560.0000100 magnetization augmentation part 34.7138572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4495 1.0015 1.0015 0.8448 free energy = -0.667510495409E+03 energy without entropy= -0.667510495409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6810066E-04 (-0.1243176E-03) number of electron 560.0000100 magnetization augmentation part 34.7124021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 2.5207 1.0462 1.0462 0.9454 0.9454 free energy = -0.667510563510E+03 energy without entropy= -0.667510563510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5114772E-04 (-0.8745323E-05) number of electron 560.0000100 magnetization augmentation part 34.7124021 magnetization free energy = -0.667510614657E+03 energy without entropy= -0.667510614657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7720 2 -39.0712 3 -38.2737 4 -38.8490 5 -38.7720 6 -39.0712 7 -38.8490 8 -38.2737 9 -42.5737 10 -42.5718 11 -44.3349 12 -43.2078 13 -43.8675 14 -43.8675 15 -43.2078 16 -44.3349 17 -97.6699 18 -98.5090 19 -98.1982 20 -98.8786 21 -98.5090 22 -97.6699 23 -98.8786 24 -98.1982 25 -97.8595 26 -97.2246 27 -97.3447 28 -96.6678 29 -97.8595 30 -97.2246 31 -96.6678 32 -97.3447 33 -77.5620 34 -78.7184 35 -77.4533 36 -78.0965 37 -77.0412 38 -78.2419 39 -77.2187 40 -77.8737 41 -78.1120 42 -78.5964 43 -78.1040 44 -78.4298 45 -77.5318 46 -78.3372 47 -77.6435 48 -78.2580 49 -79.7095 50 -77.9031 51 -78.9587 52 -78.6844 53 -78.3418 54 -77.7984 55 -77.1944 56 -79.5569 57 -78.6456 58 -79.1587 59 -78.0656 60 -78.7184 61 -77.5620 62 -78.0965 63 -77.4533 64 -78.2419 65 -77.0412 66 -77.8736 67 -77.2187 68 -78.5964 69 -78.1120 70 -78.4298 71 -78.1040 72 -78.3372 73 -77.5318 74 -78.2580 75 -77.6435 76 -79.7095 77 -77.9031 78 -78.6844 79 -78.9587 80 -77.7984 81 -78.3418 82 -79.5569 83 -77.1944 84 -79.1587 85 -78.6456 86 -78.0656 87 -42.6015 88 -43.6251 89 -41.5342 90 -41.9826 91 -42.3136 92 -41.6976 93 -42.5670 94 -42.1227 95 -41.2801 96 -41.7435 97 -41.7825 98 -41.3460 99 -41.0627 100 -43.1549 101 -41.1192 102 -42.6312 103 -42.5728 104 -42.6440 105 -41.6073 106 -42.7112 107 -42.0687 108 -41.8180 109 -42.6015 110 -43.6252 111 -41.5342 112 -41.9825 113 -41.6976 114 -42.3136 115 -42.1228 116 -42.5670 117 -41.7435 118 -41.2801 119 -41.3460 120 -41.7826 121 -43.1549 122 -41.0627 123 -42.6311 124 -41.1191 125 -42.6440 126 -42.5728 127 -42.7112 128 -41.6072 129 -42.0688 130 -41.8180 E-fermi : -3.3137 XC(G=0): -4.2114 alpha+bet : -3.3226 Fermi energy: -3.3136949571 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8048 2.00000 2 -31.8048 2.00000 3 -31.5894 2.00000 4 -31.5797 2.00000 5 -31.5066 2.00000 6 -31.5066 2.00000 7 -31.0039 2.00000 8 -31.0032 2.00000 9 -27.2694 2.00000 10 -27.2687 2.00000 11 -26.9887 2.00000 12 -26.9861 2.00000 13 -26.6747 2.00000 14 -26.6746 2.00000 15 -26.1012 2.00000 16 -26.0996 2.00000 17 -24.2281 2.00000 18 -24.2281 2.00000 19 -24.1659 2.00000 20 -24.1658 2.00000 21 -23.8738 2.00000 22 -23.8324 2.00000 23 -23.6327 2.00000 24 -23.5815 2.00000 25 -23.3338 2.00000 26 -23.3139 2.00000 27 -23.3094 2.00000 28 -23.3079 2.00000 29 -23.2562 2.00000 30 -23.2525 2.00000 31 -23.0838 2.00000 32 -23.0831 2.00000 33 -23.0401 2.00000 34 -23.0398 2.00000 35 -22.9917 2.00000 36 -22.9907 2.00000 37 -22.8293 2.00000 38 -22.8225 2.00000 39 -22.7957 2.00000 40 -22.7946 2.00000 41 -22.7922 2.00000 42 -22.7922 2.00000 43 -22.5718 2.00000 44 -22.5715 2.00000 45 -22.5666 2.00000 46 -22.5655 2.00000 47 -22.4588 2.00000 48 -22.4583 2.00000 49 -22.4128 2.00000 50 -22.4118 2.00000 51 -22.3483 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0.629E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30354 7.97477 3.62509 -0.051213 0.036546 0.051160 5.27991 8.15431 6.22248 -0.038222 0.024757 -0.044844 5.73179 12.96300 6.52576 -0.063898 0.023846 -0.113377 5.59823 2.86447 5.66109 -0.020062 -0.018890 0.007669 0.09806 0.05303 6.33564 0.051213 -0.036546 -0.051160 3.12169 -0.12651 3.73825 0.038222 -0.024757 0.044844 2.80337 5.16333 4.29964 0.020062 0.018890 -0.007669 2.66981 11.12040 3.43497 0.063898 -0.023846 0.113377 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.95785 4.13436 0.78336 0.015059 -0.069310 0.058860 1.95315 12.95416 8.53349 0.066563 -0.089086 0.141888 5.72260 0.38911 1.55509 0.131036 -0.039544 0.056010 2.67900 7.63869 8.40564 -0.131036 0.039544 -0.056010 6.44845 11.12924 1.42723 -0.066563 0.089086 -0.141888 6.44376 3.89344 9.17736 -0.015059 0.069310 -0.058860 8.70720 13.44705 8.09344 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-0.061004 0.006256 -0.039294 ----------------------------------------------------------------------------------- total drift: -0.000056 -0.000038 -0.000111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6916209814 eV energy without entropy= -676.6916209814 energy(sigma->0) = -676.69162098 d Force = 0.2963007E-01[ 0.786E-02, 0.514E-01] d Energy = 0.3013113E-01-0.501E-03 d Force =-0.4163146E+02[-0.415E+02,-0.418E+02] d Ewald =-0.4163152E+02 0.580E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2042703E-01 (-0.1028670E+01) number of electron 560.0000082 magnetization augmentation part 34.7164896 magnetization free energy = -0.667530990541E+03 energy without entropy= -0.667530990541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2131266E-01 (-0.2402456E-01) number of electron 560.0000081 magnetization augmentation part 34.7187034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 1.0697 free energy = -0.667552303197E+03 energy without entropy= -0.667552303197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1501798E-02 (-0.5892004E-03) number of electron 560.0000081 magnetization augmentation part 34.7164271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0088 1.8659 free energy = -0.667550801400E+03 energy without entropy= -0.667550801400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2316103E-03 (-0.3370176E-03) number of electron 560.0000082 magnetization augmentation part 34.7156916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.1267 0.9729 0.9729 free energy = -0.667550569789E+03 energy without entropy= -0.667550569789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2184555E-04 (-0.5817940E-04) number of electron 560.0000082 magnetization augmentation part 34.7156916 magnetization free energy = -0.667550591635E+03 energy without entropy= -0.667550591635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251741 Edisp (eV): -9.18154 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 100596.14965100206.48475************ -476.23996 -109.43734 610.15519 Hartree109798.64339109535.83126-99584.25953 -248.88588 -76.96771 413.51145 E(xc) -2505.52283 -2506.79867 -2506.13774 -0.52114 -1.53510 2.57803 Local ************************205329.14421 698.02426 130.18228 -965.29424 n-local -672.81100 -677.71880 -679.58929 -3.67401 7.00396 -3.66862 augment 155.27342 158.66222 160.09641 1.64415 2.61951 -2.70084 Kinetic 10202.64940 10263.34703 10238.33246 31.12585 49.96242 -58.23424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.11222 -9.73573 -7.69734 -0.62510 0.28012 0.41136 ------------------------------------------------------------------------------------- Total 2.70468 0.47827 -4.07212 0.84817 2.10813 -3.24192 in kB 1.22213 0.21611 -1.84002 0.38325 0.95258 -1.46489 external pressure = -0.13 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 ----------------------------------------------------------------------------------------------- 0.297E+02 -.408E+01 0.288E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7321359526 eV energy without entropy= -676.7321359526 energy(sigma->0) = -676.73213595 d Force = 0.4066716E-01[ 0.244E-01, 0.569E-01] d Energy = 0.4051497E-01 0.152E-03 d Force =-0.1170625E+02[-0.117E+02,-0.117E+02] d Ewald =-0.1170633E+02 0.761E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040515 1 .order -0.040667 -0.056938 -0.024396 (g-gl).g = 0.153E+00 g.g = 0.164E+00 gl.gl = 0.359E+00 g(Force) = 0.164E+00 g(Stress)= 0.000E+00 ortho = 0.305E-01 gamma = 0.42670 trial = 0.32165 opt step = 0.56278 (harmonic = 0.56278) maximal distance =0.03719457 next E = -676.741433 (d E = -0.04981) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2384346E-02 (-0.5774679E+00) number of electron 560.0000065 magnetization augmentation part 34.7190359 magnetization free energy = -0.667548185444E+03 energy without entropy= -0.667548185444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1205535E-01 (-0.1351922E-01) number of electron 560.0000065 magnetization augmentation part 34.7206594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 1.0791 free energy = -0.667560240789E+03 energy without entropy= -0.667560240789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8562466E-03 (-0.3239291E-03) number of electron 560.0000065 magnetization augmentation part 34.7191656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 0.9993 1.9079 free energy = -0.667559384542E+03 energy without entropy= -0.667559384542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1101546E-03 (-0.1946428E-03) number of electron 560.0000065 magnetization augmentation part 34.7186808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 2.1418 0.9858 0.9858 free energy = -0.667559274388E+03 energy without entropy= -0.667559274388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1173429E-04 (-0.3473911E-04) number of electron 560.0000065 magnetization augmentation part 34.7186808 magnetization free energy = -0.667559286122E+03 energy without entropy= -0.667559286122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7646 2 -39.0610 3 -38.2482 4 -38.8548 5 -38.7646 6 -39.0610 7 -38.8548 8 -38.2482 9 -42.5549 10 -42.6024 11 -44.3482 12 -43.2247 13 -43.8805 14 -43.8805 15 -43.2247 16 -44.3482 17 -97.6596 18 -98.5204 19 -98.1993 20 -98.8820 21 -98.5204 22 -97.6596 23 -98.8820 24 -98.1993 25 -97.8701 26 -97.2260 27 -97.3282 28 -96.6491 29 -97.8701 30 -97.2260 31 -96.6491 32 -97.3282 33 -77.5402 34 -78.7561 35 -77.5263 36 -78.1692 37 -76.9912 38 -78.2653 39 -77.2042 40 -77.8180 41 -78.1143 42 -78.6059 43 -78.1664 44 -78.4220 45 -77.4859 46 -78.3426 47 -77.6064 48 -78.2354 49 -79.7375 50 -77.9019 51 -78.9514 52 -78.7437 53 -78.3036 54 -77.8348 55 -77.1912 56 -79.5846 57 -78.6622 58 -79.1775 59 -78.0492 60 -78.7561 61 -77.5402 62 -78.1692 63 -77.5263 64 -78.2653 65 -76.9912 66 -77.8180 67 -77.2042 68 -78.6059 69 -78.1143 70 -78.4220 71 -78.1664 72 -78.3426 73 -77.4859 74 -78.2354 75 -77.6065 76 -79.7375 77 -77.9019 78 -78.7437 79 -78.9514 80 -77.8348 81 -78.3036 82 -79.5846 83 -77.1912 84 -79.1775 85 -78.6622 86 -78.0492 87 -42.6699 88 -43.6789 89 -41.5497 90 -41.9785 91 -42.3120 92 -41.8766 93 -42.5706 94 -42.2276 95 -41.1888 96 -41.5991 97 -41.6916 98 -41.4123 99 -41.0843 100 -43.2306 101 -41.0902 102 -42.6393 103 -42.5853 104 -42.6580 105 -41.6368 106 -42.7161 107 -42.0860 108 -41.7611 109 -42.6699 110 -43.6790 111 -41.5497 112 -41.9784 113 -41.8766 114 -42.3120 115 -42.2276 116 -42.5706 117 -41.5991 118 -41.1888 119 -41.4124 120 -41.6916 121 -43.2306 122 -41.0843 123 -42.6393 124 -41.0901 125 -42.6581 126 -42.5852 127 -42.7161 128 -41.6367 129 -42.0861 130 -41.7611 E-fermi : -3.3105 XC(G=0): -4.1913 alpha+bet : -3.3226 Fermi energy: -3.3105231405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0816 0.00000 302 3.1509 0.00000 303 3.2020 0.00000 304 3.2177 0.00000 305 3.2258 0.00000 306 3.2618 0.00000 307 3.3317 0.00000 308 3.3425 0.00000 309 3.3757 0.00000 310 3.4130 0.00000 311 3.4567 0.00000 312 3.5206 0.00000 313 3.5345 0.00000 314 3.5699 0.00000 315 3.5743 0.00000 316 3.6865 0.00000 317 3.7254 0.00000 318 3.7597 0.00000 319 3.7605 0.00000 320 3.8539 0.00000 321 3.8635 0.00000 322 3.8997 0.00000 323 3.9211 0.00000 324 3.9621 0.00000 325 3.9856 0.00000 326 4.0118 0.00000 327 4.0202 0.00000 328 4.0637 0.00000 329 4.1196 0.00000 330 4.1480 0.00000 331 4.1827 0.00000 332 4.2235 0.00000 333 4.2418 0.00000 334 4.2559 0.00000 335 4.2799 0.00000 336 4.3242 0.00000 337 4.3568 0.00000 338 4.3649 0.00000 339 4.3943 0.00000 340 4.4407 0.00000 341 4.4473 0.00000 342 4.4801 0.00000 343 4.5027 0.00000 344 4.5147 0.00000 345 4.5167 0.00000 346 4.5382 0.00000 347 4.5735 0.00000 348 4.6045 0.00000 349 4.6158 0.00000 350 4.6439 0.00000 351 4.7101 0.00000 352 4.7495 0.00000 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-22.4650 2.00000 49 -22.4565 2.00000 50 -22.4543 2.00000 51 -22.3228 2.00000 52 -22.3226 2.00000 53 -22.3109 2.00000 54 -22.3109 2.00000 55 -21.9813 2.00000 56 -21.9810 2.00000 57 -21.9247 2.00000 58 -21.9246 2.00000 59 -21.8345 2.00000 60 -21.8342 2.00000 61 -21.7757 2.00000 62 -21.7750 2.00000 63 -17.5344 2.00000 64 -17.5339 2.00000 65 -17.0092 2.00000 66 -17.0089 2.00000 67 -16.8145 2.00000 68 -16.8142 2.00000 69 -16.3351 2.00000 70 -16.3309 2.00000 71 -15.3681 2.00000 72 -15.3659 2.00000 73 -15.2702 2.00000 74 -15.2697 2.00000 75 -15.2565 2.00000 76 -15.2513 2.00000 77 -15.2123 2.00000 78 -15.1513 2.00000 79 -15.1237 2.00000 80 -15.0988 2.00000 81 -15.0876 2.00000 82 -15.0724 2.00000 83 -15.0450 2.00000 84 -15.0432 2.00000 85 -14.9960 2.00000 86 -14.9960 2.00000 87 -14.9584 2.00000 88 -14.9518 2.00000 89 -14.5353 2.00000 90 -14.5319 2.00000 91 -14.4964 2.00000 92 -14.4962 2.00000 93 -14.4809 2.00000 94 -14.4668 2.00000 95 -12.9678 2.00000 96 -12.9667 2.00000 97 -12.6797 2.00000 98 -12.6538 2.00000 99 -12.5005 2.00000 100 -12.4847 2.00000 101 -12.2065 2.00000 102 -12.2061 2.00000 103 -12.0015 2.00000 104 -12.0008 2.00000 105 -11.8132 2.00000 106 -11.7865 2.00000 107 -11.6582 2.00000 108 -11.5936 2.00000 109 -11.5829 2.00000 110 -11.5610 2.00000 111 -11.1810 2.00000 112 -11.1759 2.00000 113 -11.1664 2.00000 114 -11.1157 2.00000 115 -10.7227 2.00000 116 -10.7165 2.00000 117 -10.6650 2.00000 118 -10.6336 2.00000 119 -10.5402 2.00000 120 -10.5309 2.00000 121 -10.5250 2.00000 122 -10.4802 2.00000 123 -10.4783 2.00000 124 -10.4712 2.00000 125 -10.2988 2.00000 126 -10.2928 2.00000 127 -10.2699 2.00000 128 -10.1785 2.00000 129 -10.1631 2.00000 130 -10.1444 2.00000 131 -10.0293 2.00000 132 -10.0254 2.00000 133 -9.9785 2.00000 134 -9.9526 2.00000 135 -9.7653 2.00000 136 -9.7155 2.00000 137 -9.6078 2.00000 138 -9.5836 2.00000 139 -9.4924 2.00000 140 -9.4842 2.00000 141 -9.4675 2.00000 142 -9.4178 2.00000 143 -9.4123 2.00000 144 -9.3870 2.00000 145 -9.3209 2.00000 146 -9.2795 2.00000 147 -9.1830 2.00000 148 -9.1711 2.00000 149 -9.1032 2.00000 150 -9.0345 2.00000 151 -9.0193 2.00000 152 -8.9131 2.00000 153 -8.8211 2.00000 154 -8.7383 2.00000 155 -8.6470 2.00000 156 -8.4973 2.00000 157 -8.4355 2.00000 158 -8.2967 2.00000 159 -8.2833 2.00000 160 -8.2000 2.00000 161 -8.1949 2.00000 162 -8.0513 2.00000 163 -7.9724 2.00000 164 -7.9702 2.00000 165 -7.6450 2.00000 166 -7.6424 2.00000 167 -7.3201 2.00000 168 -7.2982 2.00000 169 -7.2661 2.00000 170 -7.2452 2.00000 171 -7.1597 2.00000 172 -7.1295 2.00000 173 -7.0811 2.00000 174 -7.0135 2.00000 175 -7.0022 2.00000 176 -6.9967 2.00000 177 -6.9067 2.00000 178 -6.8801 2.00000 179 -6.8518 2.00000 180 -6.8248 2.00000 181 -6.8003 2.00000 182 -6.7798 2.00000 183 -6.7603 2.00000 184 -6.7136 2.00000 185 -6.6848 2.00000 186 -6.6697 2.00000 187 -6.6605 2.00000 188 -6.6461 2.00000 189 -6.6193 2.00000 190 -6.6186 2.00000 191 -6.5078 2.00000 192 -6.4613 2.00000 193 -6.4572 2.00000 194 -6.4339 2.00000 195 -6.4203 2.00000 196 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-4.8789 2.00000 247 -4.8135 2.00000 248 -4.7978 2.00000 249 -4.7742 2.00000 250 -4.7677 2.00000 251 -4.7256 2.00000 252 -4.7099 2.00000 253 -4.7096 2.00000 254 -4.6918 2.00000 255 -4.6355 2.00000 256 -4.6344 2.00000 257 -4.5282 2.00000 258 -4.5123 2.00000 259 -4.5006 2.00000 260 -4.4622 2.00000 261 -4.4541 2.00000 262 -4.4457 2.00000 263 -4.3359 2.00000 264 -4.3352 2.00000 265 -4.3300 2.00000 266 -4.3048 2.00000 267 -4.2706 2.00000 268 -4.2627 2.00000 269 -4.2039 2.00000 270 -4.1728 2.00000 271 -4.0951 2.00000 272 -4.0934 2.00000 273 -3.9438 2.00000 274 -3.9437 2.00000 275 -3.8990 2.00000 276 -3.8866 2.00000 277 -3.7980 2.00000 278 -3.7921 2.00000 279 -3.5940 2.00000 280 -3.5808 2.00000 281 0.8520 0.00000 282 0.8534 0.00000 283 1.1128 0.00000 284 1.1238 0.00000 285 1.8007 0.00000 286 1.8615 0.00000 287 2.0261 0.00000 288 2.0656 0.00000 289 2.0900 0.00000 290 2.1940 0.00000 291 2.3331 0.00000 292 2.4294 0.00000 293 2.5275 0.00000 294 2.5895 0.00000 295 2.6297 0.00000 296 2.7258 0.00000 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-.222E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30280 7.97449 3.63204 -0.043798 0.043507 0.036554 5.28143 8.15576 6.21932 -0.040866 0.022518 -0.040702 5.73401 12.96257 6.52744 -0.055572 0.021871 -0.104944 5.59585 2.87015 5.65713 -0.028395 -0.034709 0.009901 0.09880 0.05331 6.32869 0.043798 -0.043507 -0.036554 3.12018 -0.12796 3.74141 0.040866 -0.022518 0.040702 2.80575 5.15765 4.30360 0.028395 0.034709 -0.009901 2.66759 11.12083 3.43329 0.055572 -0.021871 0.104944 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.95149 4.12443 0.79321 0.051696 -0.035208 0.038452 1.96197 12.95450 8.54334 0.089298 -0.101878 0.055291 5.72502 0.38922 1.55994 0.105164 -0.023424 0.043924 2.67658 7.63858 8.40078 -0.105164 0.023424 -0.043924 6.43963 11.12890 1.41739 -0.089298 0.101878 -0.055291 6.45011 3.90337 9.16751 -0.051696 0.035208 -0.038452 8.71406 13.44469 8.09703 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0.082943 -0.037700 -0.029919 ----------------------------------------------------------------------------------- total drift: -0.000054 -0.000010 -0.000136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7412007043 eV energy without entropy= -676.7412007043 energy(sigma->0) = -676.74120070 d Force = 0.9203763E-02[ 0.118E-03, 0.183E-01] d Energy = 0.9064752E-02 0.139E-03 d Force =-0.8739247E+01[-0.872E+01,-0.876E+01] d Ewald =-0.8739269E+01 0.223E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1641766E-01 (-0.8363973E+00) number of electron 560.0000042 magnetization augmentation part 34.7170021 magnetization free energy = -0.667575692044E+03 energy without entropy= -0.667575692044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1675834E-01 (-0.1886816E-01) number of electron 560.0000042 magnetization augmentation part 34.7240254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 0.9473 free energy = -0.667592450380E+03 energy without entropy= -0.667592450380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1035467E-02 (-0.4533441E-03) number of electron 560.0000042 magnetization augmentation part 34.7194851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.0251 1.8448 free energy = -0.667591414912E+03 energy without entropy= -0.667591414912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1232528E-03 (-0.3607544E-03) number of electron 560.0000042 magnetization augmentation part 34.7160320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.1804 0.9772 0.9772 free energy = -0.667591291660E+03 energy without entropy= -0.667591291660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1284962E-04 (-0.6833653E-04) number of electron 560.0000042 magnetization augmentation part 34.7160320 magnetization free energy = -0.667591278810E+03 energy without entropy= -0.667591278810E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251738 Edisp (eV): -9.18518 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 100603.46786100217.94775************ -489.35945 -98.80159 617.57359 Hartree109801.81510109539.95895-99583.92795 -250.81471 -71.71059 415.10926 E(xc) -2505.60671 -2506.83186 -2506.24452 -0.54880 -1.54008 2.59728 Local ************************205335.94228 710.69404 115.19155 -972.19435 n-local -672.78836 -677.89585 -680.09249 -3.89089 7.16338 -3.69655 augment 155.20983 158.61296 160.12612 1.76604 2.55788 -2.78752 Kinetic 10202.52223 10262.90516 10239.88734 33.67505 49.21486 -59.31536 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.11388 -9.73514 -7.69903 -0.62745 0.27935 0.42248 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7764593404 eV energy without entropy= -676.7764593404 energy(sigma->0) = -676.77645934 d Force = 0.3542931E-01[ 0.274E-01, 0.434E-01] d Energy = 0.3525864E-01 0.171E-03 d Force =-0.1998019E+01[-0.193E+01,-0.207E+01] d Ewald =-0.1998120E+01 0.100E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035259 1 .order -0.035429 -0.043425 -0.027434 (g-gl).g = 0.191E+00 g.g = 0.179E+00 gl.gl = 0.164E+00 g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho = 0.489E-03 gamma = 1.16741 trial = 0.24233 opt step = 0.65810 (harmonic = 0.65810) maximal distance =0.05674221 next E = -676.800164 (d E = -0.05896) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2907853E-01 (-0.2464209E+01) number of electron 559.9999998 magnetization augmentation part 34.7133232 magnetization free energy = -0.667562213127E+03 energy without entropy= -0.667562213127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4972432E-01 (-0.5606741E-01) number of electron 559.9999998 magnetization augmentation part 34.7268012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.667611937443E+03 energy without entropy= -0.667611937443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3116663E-02 (-0.1346780E-02) number of electron 559.9999998 magnetization augmentation part 34.7176174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 1.0284 1.8272 free energy = -0.667608820781E+03 energy without entropy= -0.667608820781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4949374E-03 (-0.1063717E-02) number of electron 559.9999998 magnetization augmentation part 34.7111053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.1829 0.9717 0.9717 free energy = -0.667608325843E+03 energy without entropy= -0.667608325843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5732309E-04 (-0.1984429E-03) number of electron 559.9999998 magnetization augmentation part 34.7134695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.5959 1.0554 1.0554 0.8325 free energy = -0.667608268520E+03 energy without entropy= -0.667608268520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1004431E-03 (-0.4957481E-04) number of electron 559.9999998 magnetization augmentation part 34.7138466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.5507 1.0918 1.0918 1.0324 1.0324 free energy = -0.667608368963E+03 energy without entropy= -0.667608368963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5662633E-04 (-0.4785175E-05) number of electron 559.9999998 magnetization augmentation part 34.7138466 magnetization free energy = -0.667608425590E+03 energy without entropy= -0.667608425590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7847 2 -39.0624 3 -38.2659 4 -38.8709 5 -38.7847 6 -39.0624 7 -38.8709 8 -38.2659 9 -42.5407 10 -42.6445 11 -44.2709 12 -43.1965 13 -43.8799 14 -43.8799 15 -43.1965 16 -44.2709 17 -97.6687 18 -98.5362 19 -98.2358 20 -98.8680 21 -98.5362 22 -97.6687 23 -98.8680 24 -98.2358 25 -97.8985 26 -97.2412 27 -97.3161 28 -96.6508 29 -97.8985 30 -97.2412 31 -96.6508 32 -97.3161 33 -77.6061 34 -78.7052 35 -77.5232 36 -78.1436 37 -77.0500 38 -78.2235 39 -77.1829 40 -77.9113 41 -78.1284 42 -78.5675 43 -78.1392 44 -78.4229 45 -77.4592 46 -78.3680 47 -77.6577 48 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-0.021791 3.93136 8.02683 2.98976 -0.046938 0.033302 -0.004600 8.34904 -0.00417 1.42088 0.068875 0.002285 0.124968 7.87901 -0.14826 -0.09188 0.013783 -0.105600 0.080971 5.87003 0.76347 9.05424 0.030855 0.062261 -0.026489 5.78996 0.33699 10.52789 -0.081809 0.067676 0.012975 1.59335 2.49601 4.98018 0.275555 -0.172362 0.264348 1.46764 13.61522 4.91348 0.009087 -0.024511 -0.014173 0.69472 2.13572 3.73275 -0.030213 -0.150528 -0.119705 0.63533 14.02770 3.59570 0.006643 0.021352 -0.006086 5.42260 6.57302 0.75470 -0.025357 0.142440 -0.044217 6.08503 8.73655 0.12467 -0.092969 0.141481 0.100907 6.97202 6.80844 0.74651 -0.037460 -0.066461 -0.017673 7.42547 9.45174 0.21386 -0.010863 0.117026 -0.053495 0.87631 1.77838 0.77926 -0.057092 -0.022155 0.020911 0.42209 13.23167 0.67770 0.056235 0.039226 -0.017203 2.43714 1.64609 0.63021 0.099031 -0.010016 0.022488 1.88365 13.58459 0.41414 0.073739 -0.048338 0.038077 7.60481 1.94754 3.74864 0.000298 -0.081393 0.029968 7.54661 14.15860 4.23111 0.015155 0.037328 0.040541 7.54202 3.22920 2.87011 -0.083810 -0.012424 -0.052557 7.03994 13.08217 3.23747 -0.022839 -0.053857 -0.059076 5.69391 -0.09072 6.04020 0.006513 0.004403 0.021791 4.47024 0.00097 6.97097 0.046938 -0.033302 0.004600 ----------------------------------------------------------------------------------- total drift: -0.000018 0.000011 -0.000180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7991360411 eV energy without entropy= -676.7991360411 energy(sigma->0) = -676.79913604 d Force = 0.2276633E-01[-0.153E-02, 0.471E-01] d Energy = 0.2267670E-01 0.896E-04 d Force =-0.3112010E+01[-0.291E+01,-0.331E+01] d Ewald =-0.3112363E+01 0.353E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1043052E-01 (-0.8792634E+00) number of electron 559.9999985 magnetization augmentation part 34.7063526 magnetization free energy = -0.667618799479E+03 energy without entropy= -0.667618799479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1773651E-01 (-0.2048158E-01) number of electron 559.9999985 magnetization augmentation part 34.7114294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.667636535988E+03 energy without entropy= -0.667636535988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1369985E-02 (-0.5386608E-03) number of electron 559.9999985 magnetization augmentation part 34.7069222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0896 1.7850 free energy = -0.667635166004E+03 energy without entropy= -0.667635166004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3007425E-03 (-0.2869250E-03) number of electron 559.9999985 magnetization augmentation part 34.7047414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 2.1896 1.0041 1.0041 free energy = -0.667634865261E+03 energy without entropy= -0.667634865261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3480310E-04 (-0.5198587E-04) number of electron 559.9999985 magnetization augmentation part 34.7047414 magnetization free energy = -0.667634900065E+03 energy without entropy= -0.667634900065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8016 2 -39.0794 3 -38.2830 4 -38.8770 5 -38.8016 6 -39.0794 7 -38.8770 8 -38.2830 9 -42.5663 10 -42.6351 11 -44.2573 12 -43.1936 13 -43.8875 14 -43.8875 15 -43.1936 16 -44.2573 17 -97.6688 18 -98.5390 19 -98.2502 20 -98.8714 21 -98.5390 22 -97.6688 23 -98.8714 24 -98.2502 25 -97.9210 26 -97.2638 27 -97.3310 28 -96.6746 29 -97.9210 30 -97.2638 31 -96.6746 32 -97.3310 33 -77.6082 34 -78.6986 35 -77.4789 36 -78.1313 37 -77.0353 38 -78.2569 39 -77.1893 40 -77.8803 41 -78.1412 42 -78.5891 43 -78.1437 44 -78.4272 45 -77.5027 46 -78.3758 47 -77.6937 48 -78.2620 49 -79.7635 50 -77.8839 51 -78.9764 52 -78.7786 53 -78.3001 54 -77.9081 55 -77.1968 56 -79.5656 57 -78.7068 58 -79.2091 59 -78.0640 60 -78.6986 61 -77.6082 62 -78.1313 63 -77.4789 64 -78.2569 65 -77.0353 66 -77.8803 67 -77.1893 68 -78.5891 69 -78.1412 70 -78.4272 71 -78.1437 72 -78.3758 73 -77.5027 74 -78.2620 75 -77.6937 76 -79.7635 77 -77.8839 78 -78.7786 79 -78.9764 80 -77.9081 81 -78.3001 82 -79.5656 83 -77.1968 84 -79.2091 85 -78.7068 86 -78.0640 87 -42.6700 88 -43.6808 89 -41.5357 90 -41.9673 91 -42.3091 92 -41.8782 93 -42.6051 94 -42.2519 95 -41.1839 96 -41.7861 97 -41.7468 98 -41.4838 99 -41.0720 100 -43.2027 101 -41.1047 102 -42.6484 103 -42.6317 104 -42.7227 105 -41.7188 106 -42.7578 107 -42.0940 108 -41.7991 109 -42.6700 110 -43.6808 111 -41.5356 112 -41.9672 113 -41.8782 114 -42.3091 115 -42.2520 116 -42.6051 117 -41.7862 118 -41.1840 119 -41.4838 120 -41.7468 121 -43.2027 122 -41.0721 123 -42.6484 124 -41.1047 125 -42.7227 126 -42.6317 127 -42.7578 128 -41.7187 129 -42.0940 130 -41.7991 E-fermi : -3.3407 XC(G=0): -4.2136 alpha+bet : -3.3226 Fermi energy: -3.3407414316 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0569 0.00000 302 3.1398 0.00000 303 3.2012 0.00000 304 3.2031 0.00000 305 3.2086 0.00000 306 3.2677 0.00000 307 3.3110 0.00000 308 3.3126 0.00000 309 3.3664 0.00000 310 3.4365 0.00000 311 3.4468 0.00000 312 3.4906 0.00000 313 3.5242 0.00000 314 3.5392 0.00000 315 3.5857 0.00000 316 3.6707 0.00000 317 3.7186 0.00000 318 3.7260 0.00000 319 3.7521 0.00000 320 3.8352 0.00000 321 3.8448 0.00000 322 3.8862 0.00000 323 3.9048 0.00000 324 3.9419 0.00000 325 3.9768 0.00000 326 3.9949 0.00000 327 4.0056 0.00000 328 4.0394 0.00000 329 4.1012 0.00000 330 4.1056 0.00000 331 4.1525 0.00000 332 4.2080 0.00000 333 4.2282 0.00000 334 4.2453 0.00000 335 4.2615 0.00000 336 4.2902 0.00000 337 4.3294 0.00000 338 4.3533 0.00000 339 4.3550 0.00000 340 4.4156 0.00000 341 4.4286 0.00000 342 4.4540 0.00000 343 4.4550 0.00000 344 4.4800 0.00000 345 4.4843 0.00000 346 4.5236 0.00000 347 4.5500 0.00000 348 4.5880 0.00000 349 4.5892 0.00000 350 4.6144 0.00000 351 4.6618 0.00000 352 4.6742 0.00000 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-0.012036 0.014814 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000023 -0.000200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8289652543 eV energy without entropy= -676.8289652543 energy(sigma->0) = -676.82896525 d Force = 0.2993690E-01[ 0.144E-01, 0.455E-01] d Energy = 0.2982921E-01 0.108E-03 d Force = 0.2922893E+01[ 0.295E+01, 0.290E+01] d Ewald = 0.2922679E+01 0.214E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029829 1 .order -0.029937 -0.045483 -0.014391 (g-gl).g = 0.117E+00 g.g = 0.142E+00 gl.gl = 0.179E+00 g(Force) = 0.142E+00 g(Stress)= 0.000E+00 ortho =-0.369E-02 gamma = 0.65460 trial = 0.32549 opt step = 0.47613 (harmonic = 0.47613) maximal distance =0.02473777 next E = -676.832403 (d E = -0.03327) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1809226E-02 (-0.1880156E+00) number of electron 559.9999982 magnetization augmentation part 34.7016813 magnetization free energy = -0.667633056036E+03 energy without entropy= -0.667633056036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3864526E-02 (-0.4417912E-02) number of electron 559.9999982 magnetization augmentation part 34.7039019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 1.0512 free energy = -0.667636920562E+03 energy without entropy= -0.667636920562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2735858E-03 (-0.1120542E-03) number of electron 559.9999982 magnetization augmentation part 34.7020520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 1.0618 1.8537 free energy = -0.667636646976E+03 energy without entropy= -0.667636646976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2573947E-04 (-0.6051841E-04) number of electron 559.9999982 magnetization augmentation part 34.7020520 magnetization free energy = -0.667636621237E+03 energy without entropy= -0.667636621237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8110 2 -39.0903 3 -38.2936 4 -38.8810 5 -38.8110 6 -39.0903 7 -38.8810 8 -38.2936 9 -42.5812 10 -42.6303 11 -44.2511 12 -43.1935 13 -43.8927 14 -43.8927 15 -43.1935 16 -44.2511 17 -97.6696 18 -98.5393 19 -98.2588 20 -98.8741 21 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2.00000 275 -3.8871 2.00000 276 -3.8751 2.00000 277 -3.8144 2.00000 278 -3.8074 2.00000 279 -3.5957 2.00000 280 -3.5895 2.00000 281 0.4933 0.00000 282 0.7315 0.00000 283 1.2519 0.00000 284 1.2960 0.00000 285 1.5915 0.00000 286 1.7339 0.00000 287 1.9481 0.00000 288 2.2245 0.00000 289 2.3336 0.00000 290 2.4879 0.00000 291 2.5236 0.00000 292 2.5562 0.00000 293 2.6486 0.00000 294 2.6604 0.00000 295 2.7307 0.00000 296 2.8272 0.00000 297 2.8948 0.00000 298 2.9314 0.00000 299 3.0257 0.00000 300 3.0499 0.00000 301 3.0512 0.00000 302 3.1376 0.00000 303 3.1980 0.00000 304 3.2008 0.00000 305 3.2036 0.00000 306 3.2691 0.00000 307 3.3057 0.00000 308 3.3073 0.00000 309 3.3627 0.00000 310 3.4386 0.00000 311 3.4456 0.00000 312 3.4871 0.00000 313 3.5206 0.00000 314 3.5357 0.00000 315 3.5873 0.00000 316 3.6624 0.00000 317 3.7182 0.00000 318 3.7222 0.00000 319 3.7462 0.00000 320 3.8289 0.00000 321 3.8405 0.00000 322 3.8826 0.00000 323 3.8995 0.00000 324 3.9391 0.00000 325 3.9740 0.00000 326 3.9915 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0.029987 0.047138 2.65395 14.00707 6.52126 -0.023971 0.028940 0.017420 2.80161 1.63475 6.29716 0.014086 0.025242 -0.041026 6.32164 0.18447 3.92714 0.042524 -0.013267 -0.014348 0.16075 0.24480 2.97144 -0.019292 -0.029987 -0.047138 5.59999 6.39305 3.66356 -0.014086 -0.025242 0.041026 5.74765 10.07633 3.43947 0.023971 -0.028940 -0.017420 4.53661 11.57954 8.77658 -0.039207 -0.079379 -0.050733 4.48532 4.19468 9.04512 0.044557 0.006491 -0.057628 0.07631 12.39598 8.61525 -0.154993 0.084559 -0.120517 8.50545 4.04175 8.56327 -0.010278 0.009984 0.012372 7.36699 13.18591 8.59494 0.102140 -0.054275 -0.070633 6.94820 2.35661 8.02458 0.056957 -0.073732 -0.106624 9.24657 14.77127 8.51124 -0.092910 0.033959 0.030999 9.26920 1.69976 8.62641 -0.203502 -0.010423 -0.080621 3.82800 9.23145 8.56237 -0.061799 0.053381 -0.012205 4.47345 6.57025 8.42505 -0.042400 0.071927 -0.064249 2.29907 11.05522 8.06191 0.190444 -0.131453 -0.021388 2.40590 5.42705 8.46281 0.021829 0.022359 0.011002 8.74728 13.39583 6.57584 -0.071637 0.013465 -0.032156 8.79606 2.70803 6.48869 -0.059966 -0.146866 -0.031876 4.18886 10.56955 6.56182 -0.052459 0.064263 0.048381 4.06840 4.83227 6.73862 0.014181 0.121874 0.013658 0.83656 7.96443 9.15781 -0.078438 0.018263 -0.055489 2.89804 6.97130 0.03376 -0.029270 -0.058608 0.064398 7.51743 10.80626 5.78141 0.011059 -0.009152 -0.004087 7.38570 5.11990 5.69314 -0.088279 0.076843 -0.054165 1.92316 14.40667 9.91133 -0.031584 0.017612 0.058768 2.27692 0.91146 9.61455 -0.212849 -0.061964 0.179463 7.39787 10.09227 9.44358 -0.081068 0.010154 -0.013202 6.74828 5.85686 9.63051 0.056125 0.119982 -0.040169 0.86426 10.89160 5.86099 0.036186 -0.022873 -0.028737 0.66436 5.10536 6.18281 0.016353 0.018441 0.009089 2.98891 8.30110 2.99546 -0.081205 -0.049894 0.018217 3.91628 3.83312 0.91560 -0.044557 -0.006491 0.057628 3.86500 12.50386 1.18414 0.039207 0.079379 0.050733 9.49798 3.98605 1.39745 0.010278 -0.009984 -0.012372 8.32529 11.68742 1.34547 0.154993 -0.084559 0.120517 1.45340 5.67119 1.93614 -0.056957 0.073732 0.106624 1.03461 10.89749 1.36579 -0.102140 0.054275 0.070633 8.73423 6.32804 1.33431 0.203502 0.010423 0.080621 8.75686 9.31213 1.44948 0.092910 -0.033959 -0.030999 3.92815 1.45755 1.53567 0.042400 -0.071927 0.064249 4.57361 14.85195 1.39835 0.061799 -0.053381 0.012205 5.99570 2.60075 1.49791 -0.021829 -0.022359 -0.011002 6.10253 13.02818 1.89882 -0.190444 0.131453 0.021388 9.20737 5.31977 3.47204 0.059966 0.146866 0.031876 9.25615 10.68757 3.38489 0.071637 -0.013465 0.032156 4.33321 3.19553 3.22211 -0.014181 -0.121874 -0.013658 4.21274 13.51385 3.39891 0.052459 -0.064263 -0.048381 7.56504 0.06337 0.80291 0.078438 -0.018263 0.055489 5.50356 1.05650 9.92697 0.029270 0.058608 -0.064398 1.01591 2.90790 4.26759 0.088279 -0.076843 0.054165 0.88417 13.27714 4.17931 -0.011059 0.009152 0.004087 6.12468 7.11634 0.34617 0.212849 0.061964 -0.179463 6.47844 9.67673 0.04939 0.031584 -0.017612 -0.058768 1.65332 2.17094 0.33021 -0.056125 -0.119982 0.040169 1.00373 13.99113 0.51715 0.081068 -0.010154 0.013202 7.73724 2.92244 3.77791 -0.016353 -0.018441 -0.009089 7.53734 13.19180 4.09973 -0.036186 0.022873 0.028737 5.41269 -0.27330 6.96527 0.081205 0.049894 -0.018217 0.05262 8.02604 8.53572 0.092262 -0.017696 -0.002033 0.52518 8.19693 10.04716 -0.007720 0.108567 -0.058928 2.53778 7.25012 0.90202 -0.007980 -0.079027 -0.012227 2.60980 7.67734 -0.56954 0.068602 -0.024390 -0.064651 6.93506 10.47013 5.04484 0.004067 0.032256 0.037846 6.80379 5.53387 4.97586 0.023740 -0.075887 0.100173 7.76394 10.05579 6.36505 -0.000093 -0.021725 0.015700 7.70689 5.89157 6.23166 -0.018173 -0.046344 0.016086 2.29183 15.34515 9.82994 0.213327 0.001761 -0.086572 2.98184 1.44034 9.21136 0.221863 0.006082 -0.061430 0.96608 14.62051 9.74930 -0.261218 -0.073759 0.015567 1.43376 1.21409 9.21193 0.026059 0.086007 0.013892 7.98099 10.85731 9.28064 0.053070 0.097687 -0.013539 7.52024 6.26002 9.18294 -0.007311 -0.029371 0.031976 6.51849 10.50959 9.53948 0.052348 -0.015434 -0.050111 5.96035 6.38731 9.33072 -0.105671 -0.006900 -0.007778 0.85877 9.92496 5.73465 -0.024418 -0.077395 -0.057572 0.79663 6.08172 6.21039 -0.016014 -0.020412 -0.031897 1.36353 11.00474 6.72198 0.003492 0.065199 0.044602 0.86452 4.79991 7.09025 0.079755 0.004384 0.054138 2.70524 8.11542 3.91512 -0.009074 0.002479 -0.039795 3.93108 8.03083 2.99150 0.075662 0.001600 -0.019432 8.34898 0.00176 1.42501 -0.092262 0.017696 0.002033 7.87642 -0.16913 -0.08643 0.007720 -0.108567 0.058928 5.86382 0.77768 9.05871 0.007980 0.079027 0.012227 5.79180 0.35046 10.53027 -0.068602 0.024390 0.064651 1.59781 2.49393 4.98486 -0.023740 0.075887 -0.100173 1.46655 13.61327 4.91588 -0.004067 -0.032256 -0.037846 0.69471 2.13623 3.72906 0.018173 0.046344 -0.016086 0.63766 14.02761 3.59568 0.000093 0.021725 -0.015700 5.41976 6.58746 0.74937 -0.221863 -0.006082 0.061430 6.10977 8.73825 0.13078 -0.213327 -0.001761 0.086572 6.96784 6.81371 0.74879 -0.026059 -0.086007 -0.013892 7.43552 9.46289 0.21142 0.261218 0.073759 -0.015567 0.88136 1.76778 0.77778 0.007311 0.029371 -0.031976 0.42062 13.22609 0.68008 -0.053070 -0.097687 0.013539 2.44125 1.64049 0.63000 0.105671 0.006900 0.007778 1.88311 13.57381 0.42125 -0.052348 0.015434 0.050111 7.60497 1.94608 3.75034 0.016014 0.020412 0.031897 7.54283 14.15844 4.22608 0.024418 0.077395 0.057572 7.53708 3.22789 2.87048 -0.079755 -0.004384 -0.054138 7.03807 13.07866 3.23875 -0.003492 -0.065199 -0.044602 5.69636 -0.08762 6.04561 0.009074 -0.002479 0.039795 4.47052 -0.00303 6.96923 -0.075662 -0.001600 0.019432 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000028 -0.000205 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8322175857 eV energy without entropy= -676.8322175857 energy(sigma->0) = -676.83221759 d Force = 0.2909615E-02[-0.841E-03, 0.666E-02] d Energy = 0.3252331E-02-0.343E-03 d Force = 0.1368955E+01[ 0.137E+01, 0.136E+01] d Ewald = 0.1368932E+01 0.227E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1401463E-01 (-0.5457825E+00) number of electron 559.9999974 magnetization augmentation part 34.7038071 magnetization free energy = -0.667650661604E+03 energy without entropy= -0.667650661604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1079848E-01 (-0.1232087E-01) number of electron 559.9999975 magnetization augmentation part 34.7017274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 0.9975 free energy = -0.667661460082E+03 energy without entropy= -0.667661460082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7586695E-03 (-0.2995854E-03) number of electron 559.9999975 magnetization augmentation part 34.7022381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 1.0473 1.8975 free energy = -0.667660701412E+03 energy without entropy= -0.667660701412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9865669E-04 (-0.2206268E-03) number of electron 559.9999974 magnetization augmentation part 34.7027801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.1545 0.9916 0.9916 free energy = -0.667660602755E+03 energy without entropy= -0.667660602755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1285072E-04 (-0.3931165E-04) number of electron 559.9999974 magnetization augmentation part 34.7027801 magnetization free energy = -0.667660615606E+03 energy without entropy= -0.667660615606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8142 2 -39.0962 3 -38.3004 4 -38.8817 5 -38.8142 6 -39.0962 7 -38.8817 8 -38.3004 9 -42.5863 10 -42.6190 11 -44.2486 12 -43.2116 13 -43.8934 14 -43.8934 15 -43.2116 16 -44.2486 17 -97.6639 18 -98.5314 19 -98.2587 20 -98.8797 21 -98.5314 22 -97.6639 23 -98.8797 24 -98.2587 25 -97.9394 26 -97.2807 27 -97.3522 28 -96.6993 29 -97.9394 30 -97.2807 31 -96.6993 32 -97.3522 33 -77.6170 34 -78.7145 35 -77.4705 36 -78.1364 37 -77.0265 38 -78.2634 39 -77.1871 40 -77.8658 41 -78.1533 42 -78.6093 43 -78.1798 44 -78.4206 45 -77.5136 46 -78.3523 47 -77.6882 48 -78.2650 49 -79.7699 50 -77.8897 51 -78.9943 52 -78.7652 53 -78.2885 54 -77.9165 55 -77.1927 56 -79.5553 57 -78.7295 58 -79.2039 59 -78.0794 60 -78.7145 61 -77.6170 62 -78.1364 63 -77.4705 64 -78.2634 65 -77.0265 66 -77.8658 67 -77.1871 68 -78.6093 69 -78.1533 70 -78.4206 71 -78.1798 72 -78.3523 73 -77.5136 74 -78.2650 75 -77.6882 76 -79.7699 77 -77.8897 78 -78.7652 79 -78.9942 80 -77.9165 81 -78.2885 82 -79.5553 83 -77.1927 84 -79.2039 85 -78.7295 86 -78.0794 87 -42.6574 88 -43.6840 89 -41.5471 90 -41.9658 91 -42.3271 92 -41.7813 93 -42.6221 94 -42.2020 95 -41.1818 96 -41.7506 97 -41.7559 98 -41.5091 99 -41.0714 100 -43.2033 101 -41.0977 102 -42.6356 103 -42.6462 104 -42.7122 105 -41.7330 106 -42.7408 107 -42.1263 108 -41.8162 109 -42.6575 110 -43.6840 111 -41.5471 112 -41.9658 113 -41.7813 114 -42.3271 115 -42.2020 116 -42.6221 117 -41.7506 118 -41.1818 119 -41.5091 120 -41.7559 121 -43.2032 122 -41.0714 123 -42.6356 124 -41.0977 125 -42.7122 126 -42.6462 127 -42.7408 128 -41.7329 129 -42.1263 130 -41.8162 E-fermi : -3.3291 XC(G=0): -4.2016 alpha+bet : -3.3226 Fermi energy: -3.3291398617 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8306 2.00000 2 -31.8306 2.00000 3 -31.6247 2.00000 4 -31.6138 2.00000 5 -31.5475 2.00000 6 -31.5475 2.00000 7 -31.0300 2.00000 8 -31.0292 2.00000 9 -27.2739 2.00000 10 -27.2732 2.00000 11 -26.9868 2.00000 12 -26.9842 2.00000 13 -26.6700 2.00000 14 -26.6699 2.00000 15 -26.0599 2.00000 16 -26.0583 2.00000 17 -24.2991 2.00000 18 -24.2991 2.00000 19 -24.2020 2.00000 20 -24.2019 2.00000 21 -23.9240 2.00000 22 -23.8811 2.00000 23 -23.6765 2.00000 24 -23.6160 2.00000 25 -23.4309 2.00000 26 -23.4006 2.00000 27 -23.3495 2.00000 28 -23.3421 2.00000 29 -23.3249 2.00000 30 -23.3195 2.00000 31 -23.0870 2.00000 32 -23.0867 2.00000 33 -23.0761 2.00000 34 -23.0752 2.00000 35 -23.0349 2.00000 36 -23.0341 2.00000 37 -22.8213 2.00000 38 -22.8213 2.00000 39 -22.7982 2.00000 40 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-.617E-03 -.553E-03 ----------------------------------------------------------------------------------------------- -.147E-04 0.457E-04 -.227E-03 0.213E-12 0.171E-12 -.611E-12 -.169E-13 -.786E-13 -.488E-14 0.562E-07 -.957E-06 0.107E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29676 7.97951 3.65103 -0.028583 0.052248 -0.001673 5.28113 8.16033 6.20829 -0.028505 -0.003259 -0.016849 5.73389 12.96402 6.52036 -0.039493 0.018684 -0.085835 5.58775 2.87876 5.64987 -0.009653 -0.055639 0.025861 0.10484 0.04829 6.30970 0.028583 -0.052248 0.001673 3.12047 -0.13253 3.75244 0.028505 0.003259 0.016849 2.81385 5.14904 4.31086 0.009653 0.055639 -0.025861 2.66771 11.11938 3.44036 0.039493 -0.018684 0.085835 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.94196 4.10090 0.81933 0.008790 0.043797 0.008448 1.98982 12.94559 8.56544 -0.011598 -0.031009 -0.061363 5.73717 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14.15969 4.22466 0.021004 0.047304 0.049811 7.53335 3.22719 2.86972 -0.070699 -0.019518 -0.010283 7.03712 13.07586 3.23859 0.029941 -0.044212 0.018267 5.69769 -0.08618 6.04887 0.027688 0.007794 -0.012312 4.46935 -0.00497 6.96873 -0.028927 -0.013637 0.020369 ----------------------------------------------------------------------------------- total drift: -0.000015 0.000045 -0.000216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8574980057 eV energy without entropy= -676.8574980057 energy(sigma->0) = -676.85749801 d Force = 0.2506875E-01[ 0.189E-01, 0.313E-01] d Energy = 0.2528042E-01-0.212E-03 d Force =-0.8605336E+01[-0.857E+01,-0.864E+01] d Ewald =-0.8605339E+01 0.354E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025280 1 .order -0.025069 -0.031276 -0.018862 (g-gl).g = 0.908E-01 g.g = 0.915E-01 gl.gl = 0.142E+00 g(Force) = 0.915E-01 g(Stress)= 0.000E+00 ortho =-0.558E-02 gamma = 0.63856 trial = 0.35562 opt step = 0.89594 (harmonic = 0.89594) maximal distance =0.02976401 next E = -676.871616 (d E = -0.03940) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1097178E-01 (-0.1257800E+01) number of electron 559.9999955 magnetization augmentation part 34.7058450 magnetization free energy = -0.667649630979E+03 energy without entropy= -0.667649630979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2515068E-01 (-0.2850545E-01) number of electron 559.9999955 magnetization augmentation part 34.7031718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 1.0045 free energy = -0.667674781662E+03 energy without entropy= -0.667674781662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1848730E-02 (-0.6622559E-03) number of electron 559.9999955 magnetization augmentation part 34.7032512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 1.0408 1.9249 free energy = -0.667672932932E+03 energy without entropy= -0.667672932932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2878321E-03 (-0.4822901E-03) number of electron 559.9999955 magnetization augmentation part 34.7040709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.1960 1.0124 1.0124 free energy = -0.667672645100E+03 energy without entropy= -0.667672645100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1186004E-04 (-0.8691583E-04) number of electron 559.9999955 magnetization augmentation part 34.7040709 magnetization free energy = -0.667672656960E+03 energy without entropy= -0.667672656960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8149 2 -39.1002 3 -38.3054 4 -38.8803 5 -38.8149 6 -39.1002 7 -38.8803 8 -38.3054 9 -42.5884 10 -42.5998 11 -44.2452 12 -43.2400 13 -43.8915 14 -43.8915 15 -43.2400 16 -44.2452 17 -97.6565 18 -98.5209 19 -98.2582 20 -98.8877 21 -98.5209 22 -97.6565 23 -98.8877 24 -98.2582 25 -97.9454 26 -97.2864 27 -97.3669 28 -96.7163 29 -97.9454 30 -97.2864 31 -96.7163 32 -97.3669 33 -77.6239 34 -78.7417 35 -77.4836 36 -78.1529 37 -77.0203 38 -78.2511 39 -77.1773 40 -77.8650 41 -78.1571 42 -78.6219 43 -78.2265 44 -78.4052 45 -77.4982 46 -78.3123 47 -77.6500 48 -78.2725 49 -79.7745 50 -77.8986 51 -79.0002 52 -78.7516 53 -78.2665 54 -77.9264 55 -77.1885 56 -79.5433 57 -78.7415 58 -79.1930 59 -78.0852 60 -78.7417 61 -77.6239 62 -78.1529 63 -77.4836 64 -78.2511 65 -77.0203 66 -77.8650 67 -77.1773 68 -78.6219 69 -78.1571 70 -78.4052 71 -78.2265 72 -78.3123 73 -77.4982 74 -78.2725 75 -77.6500 76 -79.7745 77 -77.8986 78 -78.7516 79 -79.0002 80 -77.9264 81 -78.2665 82 -79.5433 83 -77.1885 84 -79.1930 85 -78.7415 86 -78.0852 87 -42.6611 88 -43.6805 89 -41.5688 90 -41.9585 91 -42.3385 92 -41.7194 93 -42.6244 94 -42.1588 95 -41.1636 96 -41.6645 97 -41.7281 98 -41.5455 99 -41.0538 100 -43.2199 101 -41.1076 102 -42.6148 103 -42.6412 104 -42.7003 105 -41.7381 106 -42.7125 107 -42.1574 108 -41.8065 109 -42.6611 110 -43.6805 111 -41.5687 112 -41.9585 113 -41.7194 114 -42.3385 115 -42.1588 116 -42.6244 117 -41.6646 118 -41.1637 119 -41.5456 120 -41.7281 121 -43.2198 122 -41.0538 123 -42.6147 124 -41.1076 125 -42.7003 126 -42.6412 127 -42.7125 128 -41.7380 129 -42.1574 130 -41.8066 E-fermi : -3.3196 XC(G=0): -4.1890 alpha+bet : -3.3226 Fermi energy: -3.3195892746 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8346 2.00000 2 -31.8346 2.00000 3 -31.6237 2.00000 4 -31.6126 2.00000 5 -31.5480 2.00000 6 -31.5480 2.00000 7 -31.0346 2.00000 8 -31.0338 2.00000 9 -27.2832 2.00000 10 -27.2825 2.00000 11 -26.9771 2.00000 12 -26.9747 2.00000 13 -26.7152 2.00000 14 -26.7151 2.00000 15 -26.0710 2.00000 16 -26.0694 2.00000 17 -24.3031 2.00000 18 -24.3031 2.00000 19 -24.1934 2.00000 20 -24.1934 2.00000 21 -23.9035 2.00000 22 -23.8615 2.00000 23 -23.6811 2.00000 24 -23.6217 2.00000 25 -23.4295 2.00000 26 -23.4005 2.00000 27 -23.3473 2.00000 28 -23.3452 2.00000 29 -23.2942 2.00000 30 -23.2929 2.00000 31 -23.0888 2.00000 32 -23.0878 2.00000 33 -23.0712 2.00000 34 -23.0708 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0.43195 0.045287 -0.030824 0.038936 7.60585 1.94521 3.75375 0.022181 0.060801 0.024756 7.53934 14.16159 4.22251 0.015774 0.002399 0.038643 7.52769 3.22612 2.86858 -0.056190 -0.043099 0.057419 7.03568 13.07161 3.23835 0.080174 -0.011667 0.114223 5.69970 -0.08400 6.05383 0.056783 0.024365 -0.093815 4.46758 -0.00791 6.96798 0.041448 -0.031594 0.021840 ----------------------------------------------------------------------------------- total drift: -0.000019 0.000076 -0.000229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8713587361 eV energy without entropy= -676.8713587361 energy(sigma->0) = -676.87135874 d Force = 0.1400519E-01[-0.648E-03, 0.287E-01] d Energy = 0.1386073E-01 0.144E-03 d Force =-0.1295830E+02[-0.129E+02,-0.130E+02] d Ewald =-0.1295827E+02-0.303E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1202272E-01 (-0.2178496E+00) number of electron 559.9999947 magnetization augmentation part 34.7069172 magnetization free energy = -0.667684667817E+03 energy without entropy= -0.667684667817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4385271E-02 (-0.4804573E-02) number of electron 559.9999947 magnetization augmentation part 34.7059210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.667689053088E+03 energy without entropy= -0.667689053088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2325432E-03 (-0.1040625E-03) number of electron 559.9999947 magnetization augmentation part 34.7061376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 1.0023 1.9634 free energy = -0.667688820545E+03 energy without entropy= -0.667688820545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8520154E-05 (-0.9706469E-04) number of electron 559.9999947 magnetization augmentation part 34.7061376 magnetization free energy = -0.667688829065E+03 energy without entropy= -0.667688829065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8183 2 -39.1063 3 -38.3123 4 -38.8841 5 -38.8183 6 -39.1063 7 -38.8841 8 -38.3123 9 -42.5936 10 -42.6132 11 -44.2398 12 -43.2456 13 -43.8928 14 -43.8928 15 -43.2456 16 -44.2398 17 -97.6563 18 -98.5213 19 -98.2611 20 -98.8914 21 -98.5212 22 -97.6563 23 -98.8914 24 -98.2611 25 -97.9515 26 -97.2874 27 -97.3746 28 -96.7179 29 -97.9515 30 -97.2874 31 -96.7179 32 -97.3746 33 -77.6209 34 -78.7434 35 -77.4918 36 -78.1629 37 -77.0184 38 -78.2411 39 -77.1753 40 -77.8635 41 -78.1555 42 -78.6199 43 -78.2282 44 -78.4162 45 -77.4949 46 -78.3200 47 -77.6698 48 -78.2769 49 -79.7775 50 -77.8930 51 -79.0062 52 -78.7657 53 -78.2581 54 -77.9300 55 -77.1898 56 -79.5376 57 -78.7484 58 -79.2015 59 -78.0880 60 -78.7434 61 -77.6209 62 -78.1629 63 -77.4918 64 -78.2411 65 -77.0184 66 -77.8635 67 -77.1753 68 -78.6199 69 -78.1555 70 -78.4162 71 -78.2282 72 -78.3200 73 -77.4949 74 -78.2769 75 -77.6698 76 -79.7775 77 -77.8930 78 -78.7657 79 -79.0062 80 -77.9300 81 -78.2581 82 -79.5376 83 -77.1898 84 -79.2015 85 -78.7484 86 -78.0880 87 -42.6699 88 -43.6830 89 -41.5644 90 -41.9616 91 -42.3479 92 -41.7480 93 -42.6312 94 -42.1794 95 -41.1407 96 -41.6869 97 -41.7021 98 -41.5316 99 -41.0528 100 -43.2096 101 -41.1032 102 -42.6115 103 -42.6437 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 100619.55413100248.47836************ -500.72143 -68.35725 625.85126 Hartree109788.47474109547.86087-99566.65161 -248.86933 -57.87257 422.51561 E(xc) -2505.60539 -2506.64979 -2506.27512 -0.53633 -1.50074 2.64408 Local ************************205334.19375 717.71975 74.28024 -986.42202 n-local -671.64821 -677.75972 -679.93096 -4.21571 7.39842 -3.64670 augment 155.01453 158.34233 160.34346 1.92190 2.27100 -2.81355 Kinetic 10200.69876 10259.63650 10243.81064 36.74966 45.42375 -60.85151 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.09904 -9.72930 -7.72680 -0.64098 0.26001 0.46275 ------------------------------------------------------------------------------------- Total 3.90729 1.00299 -5.53357 1.40752 1.90286 -2.26008 in kB 1.76554 0.45321 -2.50039 0.63600 0.85982 -1.02123 external pressure = -0.09 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 ----------------------------------------------------------------------------------------------- 0.280E+02 -.240E+01 0.281E+03 -.285E+02 0.259E+01 -.284E+03 0.503E+00 -.174E+00 0.256E+01 -.733E-02 -.117E-02 0.599E-02 -.710E+02 0.865E+01 -.299E+03 0.704E+02 -.819E+01 0.299E+03 0.596E+00 -.452E+00 -.282E+00 -.354E-02 -.259E-02 -.578E-02 0.812E+02 -.735E+02 -.432E+03 -.807E+02 0.732E+02 0.433E+03 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0.008870 -0.006323 0.88871 1.75321 0.77412 -0.084857 -0.054806 0.038223 0.41563 13.21241 0.68437 0.016221 -0.014686 -0.000468 2.45314 1.63267 0.63008 0.013219 0.022883 0.001722 1.87975 13.55837 0.43477 0.038962 -0.027796 0.038842 7.60618 1.94533 3.75471 0.020221 0.048031 0.020127 7.53858 14.16237 4.22186 0.011761 -0.009483 0.030326 7.52510 3.22545 2.86843 -0.057977 -0.041299 0.046660 7.03554 13.06984 3.23888 0.068586 -0.001245 0.096736 5.70083 -0.08299 6.05531 0.050728 0.020717 -0.073231 4.46709 -0.00927 6.96780 0.034530 -0.027787 0.021751 ----------------------------------------------------------------------------------- total drift: -0.000024 0.000089 -0.000225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8892355077 eV energy without entropy= -676.8892355077 energy(sigma->0) = -676.88923551 d Force = 0.1733872E-01[ 0.151E-01, 0.196E-01] d Energy = 0.1787677E-01-0.538E-03 d Force =-0.4940343E+01[-0.492E+01,-0.496E+01] d Ewald =-0.4940349E+01 0.592E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017877 1 .order -0.017339 -0.019627 -0.015051 (g-gl).g = 0.176E+00 g.g = 0.176E+00 gl.gl = 0.915E-01 g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho =-0.120E-02 gamma = 1.92348 trial = 0.11326 opt step = 0.25661 (harmonic = 0.48576) maximal distance =0.01761263 next E = -676.899852 (d E = -0.02849) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8865695E-02 (-0.3511616E+00) number of electron 559.9999937 magnetization augmentation part 34.7109481 magnetization free energy = -0.667697686239E+03 energy without entropy= -0.667697686239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6952160E-02 (-0.7796183E-02) number of electron 559.9999937 magnetization augmentation part 34.7096255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.667704638399E+03 energy without entropy= -0.667704638399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4247035E-03 (-0.1765153E-03) number of electron 559.9999937 magnetization augmentation part 34.7097781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 1.0015 1.9266 free energy = -0.667704213696E+03 energy without entropy= -0.667704213696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4276000E-04 (-0.1745219E-03) number of electron 559.9999937 magnetization augmentation part 34.7103182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.1044 0.9265 0.9265 free energy = -0.667704170936E+03 energy without entropy= -0.667704170936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4738773E-05 (-0.3169674E-04) number of electron 559.9999937 magnetization augmentation part 34.7103182 magnetization free energy = -0.667704166197E+03 energy without entropy= -0.667704166197E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8240 2 -39.1146 3 -38.3224 4 -38.8905 5 -38.8240 6 -39.1146 7 -38.8905 8 -38.3224 9 -42.6003 10 -42.6365 11 -44.2334 12 -43.2503 13 -43.8945 14 -43.8946 15 -43.2503 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 100621.21691100253.40571************ -500.14856 -66.53465 626.83391 Hartree109786.95817109550.89027-99564.78257 -247.82450 -57.05024 423.68500 E(xc) -2505.67226 -2506.70388 -2506.33778 -0.52602 -1.49344 2.64849 Local ************************205332.74824 716.22980 71.98253 -988.28459 n-local -671.72613 -677.87963 -679.95794 -4.34183 7.37989 -3.75008 augment 155.04716 158.35658 160.38113 1.91303 2.23676 -2.84079 Kinetic 10201.09880 10259.81888 10244.24884 36.71257 44.95240 -61.07027 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.10105 -9.73238 -7.73187 -0.64168 0.25658 0.46790 ------------------------------------------------------------------------------------- Total 4.20586 0.88466 -5.11924 1.37281 1.72983 -2.31043 in kB 1.90045 0.39974 -2.31317 0.62032 0.78164 -1.04399 external pressure = 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7.47440 9.48880 0.20580 0.062863 0.000716 -0.010779 0.88993 1.74929 0.77348 -0.055874 -0.052855 0.028077 0.41448 13.20893 0.68543 0.018992 -0.013576 0.000772 2.45616 1.63091 0.63007 0.012877 0.010671 0.010026 1.87917 13.55437 0.43833 0.031841 -0.025887 0.039224 7.60660 1.94548 3.75594 0.017508 0.031767 0.013846 7.53762 14.16336 4.22103 0.006047 -0.026163 0.019667 7.52183 3.22461 2.86825 -0.060297 -0.039973 0.034020 7.03536 13.06759 3.23955 0.053625 0.012318 0.075065 5.70225 -0.08171 6.05719 0.042239 0.015976 -0.045892 4.46647 -0.01099 6.96756 0.027222 -0.023221 0.022202 ----------------------------------------------------------------------------------- total drift: -0.000026 0.000100 -0.000217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9066941236 eV energy without entropy= -676.9066941236 energy(sigma->0) = -676.90669412 d Force = 0.1687633E-01[ 0.147E-01, 0.191E-01] d Energy = 0.1745862E-01-0.582E-03 d Force =-0.6199730E+01[-0.617E+01,-0.623E+01] d Ewald =-0.6199742E+01 0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1193667E-01 (-0.1397880E+01) number of electron 559.9999920 magnetization augmentation part 34.7187485 magnetization free energy = -0.667692234264E+03 energy without entropy= -0.667692234264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2786628E-01 (-0.3076794E-01) number of electron 559.9999920 magnetization augmentation part 34.7174085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 0.9473 free energy = -0.667720100547E+03 energy without entropy= -0.667720100547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1780857E-02 (-0.6523839E-03) number of electron 559.9999920 magnetization augmentation part 34.7167245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 1.0037 1.9451 free energy = -0.667718319689E+03 energy without entropy= -0.667718319689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3205507E-03 (-0.6328710E-03) number of electron 559.9999920 magnetization augmentation part 34.7174403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.0941 0.9478 0.9478 free energy = -0.667717999139E+03 energy without entropy= -0.667717999139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4116332E-04 (-0.1172980E-03) number of electron 559.9999920 magnetization augmentation part 34.7170738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 2.3964 1.0398 1.0398 0.8450 free energy = -0.667717957975E+03 energy without entropy= -0.667717957975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4444824E-04 (-0.3691869E-04) number of electron 559.9999920 magnetization augmentation part 34.7170738 magnetization free energy = -0.667718002423E+03 energy without entropy= -0.667718002423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8357 2 -39.1302 3 -38.3417 4 -38.9030 5 -38.8357 6 -39.1302 7 -38.9030 8 -38.3417 9 -42.6130 10 -42.6838 11 -44.2208 12 -43.2590 13 -43.8972 14 -43.8972 15 -43.2590 16 -44.2208 17 -97.6522 18 -98.5300 19 -98.2686 20 -98.9067 21 -98.5299 22 -97.6522 23 -98.9067 24 -98.2686 25 -97.9776 26 -97.2964 27 -97.4059 28 -96.7303 29 -97.9776 30 -97.2964 31 -96.7302 32 -97.4059 33 -77.6218 34 -78.7472 35 -77.5066 36 -78.1970 37 -77.0105 38 -78.2145 39 -77.1841 40 -77.8652 41 -78.1732 42 -78.6190 43 -78.2115 44 -78.4446 45 -77.4759 46 -78.3518 47 -77.7076 48 -78.3069 49 -79.7881 50 -77.9015 51 -79.0314 52 -78.8255 53 -78.2026 54 -77.9522 55 -77.1753 56 -79.5063 57 -78.7716 58 -79.2386 59 -78.1016 60 -78.7472 61 -77.6218 62 -78.1970 63 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-0.014736 0.022578 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000089 -0.000209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9246510466 eV energy without entropy= -676.9246510466 energy(sigma->0) = -676.92465105 d Force = 0.1771334E-01[ 0.602E-02, 0.294E-01] d Energy = 0.1795692E-01-0.244E-03 d Force =-0.1221950E+02[-0.121E+02,-0.123E+02] d Ewald =-0.1221955E+02 0.507E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1737622E-02 (-0.9320360E-01) number of electron 559.9999917 magnetization augmentation part 34.7187645 magnetization free energy = -0.667716220353E+03 energy without entropy= -0.667716220353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1873475E-02 (-0.2048752E-02) number of electron 559.9999917 magnetization augmentation part 34.7180468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.667718093828E+03 energy without entropy= -0.667718093828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8739101E-04 (-0.4447717E-04) number of electron 559.9999917 magnetization augmentation part 34.7180468 magnetization free energy = -0.667718006437E+03 energy without entropy= -0.667718006437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8385 2 -39.1339 3 -38.3459 4 -38.9063 5 -38.8385 6 -39.1339 7 -38.9063 8 -38.3459 9 -42.6159 10 -42.6926 11 -44.2182 12 -43.2614 13 -43.8987 14 -43.8987 15 -43.2614 16 -44.2182 17 -97.6533 18 -98.5311 19 -98.2719 20 -98.9099 21 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1.73941 0.77185 0.015812 -0.046787 0.004029 0.41157 13.20019 0.68809 0.026758 -0.009086 0.001906 2.46375 1.62649 0.63005 0.012796 -0.019550 0.032325 1.87771 13.54432 0.44729 0.015013 -0.018744 0.038491 7.60767 1.94587 3.75901 0.010467 -0.010184 -0.001542 7.53519 14.16584 4.21894 -0.007287 -0.067008 -0.007161 7.51358 3.22249 2.86778 -0.066864 -0.036610 0.001652 7.03490 13.06194 3.24124 0.016310 0.045477 0.017657 5.70582 -0.07849 6.06192 0.021079 0.003248 0.019915 4.46492 -0.01531 6.96698 0.010278 -0.012762 0.022763 ----------------------------------------------------------------------------------- total drift: 0.000008 0.000081 -0.000210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9256897762 eV energy without entropy= -676.9256897762 energy(sigma->0) = -676.92568978 d Force = 0.8018496E-03[ 0.526E-04, 0.155E-02] d Energy = 0.1038730E-02-0.237E-03 d Force =-0.3108333E+01[-0.310E+01,-0.312E+01] d Ewald =-0.3108331E+01-0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1138163E-01 (-0.2765053E+00) number of electron 559.9999912 magnetization augmentation part 34.7147043 magnetization free energy = -0.667729475456E+03 energy without entropy= -0.667729475456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5455850E-02 (-0.6555927E-02) number of electron 559.9999912 magnetization augmentation part 34.7194674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.667734931306E+03 energy without entropy= -0.667734931306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4154606E-03 (-0.2212923E-03) number of electron 559.9999912 magnetization augmentation part 34.7162067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0511 1.9324 free energy = -0.667734515846E+03 energy without entropy= -0.667734515846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3493664E-04 (-0.1457237E-03) number of electron 559.9999912 magnetization augmentation part 34.7145687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.2119 0.9786 0.9786 free energy = -0.667734480909E+03 energy without entropy= -0.667734480909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8566712E-07 (-0.2817500E-04) number of electron 559.9999912 magnetization augmentation part 34.7145687 magnetization free energy = -0.667734480995E+03 energy without entropy= -0.667734480995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8463 2 -39.1407 3 -38.3576 4 -38.9103 5 -38.8463 6 -39.1407 7 -38.9103 8 -38.3576 9 -42.6331 10 -42.7103 11 -44.2185 12 -43.2526 13 -43.9000 14 -43.9000 15 -43.2526 16 -44.2185 17 -97.6566 18 -98.5371 19 -98.2857 20 -98.9120 21 -98.5371 22 -97.6566 23 -98.9120 24 -98.2857 25 -97.9865 26 -97.3022 27 -97.4213 28 -96.7323 29 -97.9865 30 -97.3022 31 -96.7323 32 -97.4213 33 -77.6472 34 -78.7566 35 -77.4925 36 -78.2011 37 -77.0060 38 -78.2305 39 -77.1883 40 -77.8583 41 -78.1885 42 -78.6266 43 -78.1999 44 -78.4552 45 -77.4973 46 -78.3650 47 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0.00000 291 2.5131 0.00000 292 2.5607 0.00000 293 2.6260 0.00000 294 2.6469 0.00000 295 2.7460 0.00000 296 2.8178 0.00000 297 2.8804 0.00000 298 2.9165 0.00000 299 2.9939 0.00000 300 3.0174 0.00000 301 3.0564 0.00000 302 3.1177 0.00000 303 3.1788 0.00000 304 3.1892 0.00000 305 3.1928 0.00000 306 3.2577 0.00000 307 3.2824 0.00000 308 3.2995 0.00000 309 3.3495 0.00000 310 3.4368 0.00000 311 3.4390 0.00000 312 3.4858 0.00000 313 3.5018 0.00000 314 3.5378 0.00000 315 3.5655 0.00000 316 3.6439 0.00000 317 3.7177 0.00000 318 3.7213 0.00000 319 3.7388 0.00000 320 3.7957 0.00000 321 3.8206 0.00000 322 3.8604 0.00000 323 3.8985 0.00000 324 3.9410 0.00000 325 3.9677 0.00000 326 3.9769 0.00000 327 3.9956 0.00000 328 4.0259 0.00000 329 4.0901 0.00000 330 4.0950 0.00000 331 4.1609 0.00000 332 4.1978 0.00000 333 4.2130 0.00000 334 4.2165 0.00000 335 4.2395 0.00000 336 4.2890 0.00000 337 4.3229 0.00000 338 4.3584 0.00000 339 4.3626 0.00000 340 4.3934 0.00000 341 4.4093 0.00000 342 4.4558 0.00000 343 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10.80508 5.77828 0.006598 0.000469 0.015863 7.37940 5.11213 5.69696 0.023047 -0.057738 0.045277 1.87255 14.40030 9.91711 -0.050280 -0.014768 -0.097399 2.27248 0.89174 9.63196 -0.139707 0.039587 0.018233 7.40168 10.12097 9.41979 0.008584 0.037179 -0.040618 6.73372 5.88634 9.63051 0.015600 -0.054449 -0.026603 0.88147 10.88795 5.85464 -0.024405 0.002483 -0.043287 0.66374 5.10540 6.18902 0.003708 -0.036418 -0.019281 2.98888 8.29687 2.98268 -0.006306 -0.027601 0.019164 3.89126 3.83363 0.93830 0.082034 -0.055383 0.024694 3.85490 12.52012 1.17000 -0.090558 -0.045555 -0.101519 9.52171 3.98955 1.39204 -0.082148 0.140318 0.100265 8.31890 11.67473 1.35674 -0.095836 0.055920 0.000144 1.45399 5.69479 1.95602 0.072170 -0.156885 -0.018501 1.02971 10.91511 1.36420 0.110468 0.098529 -0.010427 8.75627 6.34581 1.33212 -0.056503 -0.043384 -0.095103 8.78228 9.30286 1.44360 0.098762 -0.010645 0.015547 3.94045 1.44880 1.54255 -0.022335 0.020812 0.059896 4.57452 14.86289 1.39782 -0.002033 0.085769 -0.085580 5.98703 2.61667 1.49141 0.060896 0.016225 0.003189 6.08498 13.03812 1.88238 0.176386 -0.006155 -0.010368 9.19829 5.34005 3.46778 -0.015067 -0.112182 0.132402 9.26807 10.68889 3.38356 0.012137 -0.081807 0.057751 4.33472 3.18529 3.23166 -0.034125 -0.101369 0.054037 4.21099 13.51012 3.38164 -0.058493 0.003353 0.135718 7.56607 0.07524 0.80395 -0.031569 0.001114 -0.006941 5.48229 1.09953 9.94114 -0.003179 0.072756 -0.056478 1.02220 2.91567 4.26376 -0.023047 0.057738 -0.045277 0.87518 13.27832 4.18244 -0.006598 -0.000469 -0.015863 6.12912 7.13606 0.32876 0.139707 -0.039587 -0.018233 6.52905 9.68310 0.04362 0.050280 0.014768 0.097399 1.66788 2.14146 0.33021 -0.015600 0.054449 0.026603 0.99992 13.96243 0.54093 -0.008584 -0.037179 0.040618 7.73786 2.92240 3.77171 -0.003708 0.036418 0.019281 7.52013 13.19545 4.10609 0.024405 -0.002483 0.043287 5.41272 -0.26907 6.97804 0.006306 0.027601 -0.019164 0.06444 8.00529 8.52170 -0.042027 0.002650 -0.043215 0.53233 8.27773 10.01948 -0.019954 0.108124 -0.066394 2.55385 7.19531 0.88933 -0.032507 -0.051448 -0.017727 2.61611 7.62908 -0.58423 0.080663 -0.059999 -0.014433 6.93839 10.48015 5.04292 -0.017994 -0.012911 0.022031 6.79933 5.52410 4.98343 -0.046734 0.010341 0.007606 7.75663 10.05360 6.36711 0.006969 -0.016582 0.024412 7.70210 5.87664 6.24150 -0.013958 0.016036 0.027501 2.24538 15.34142 9.79965 -0.032762 -0.128627 0.032603 3.00798 1.38428 9.22858 0.091098 -0.054461 0.016165 0.90007 14.57761 9.75886 0.114668 0.042501 0.012704 1.44602 1.21232 9.20546 0.075841 0.060696 0.048314 7.99067 10.88605 9.27178 0.003540 0.047934 -0.011068 7.50749 6.29198 9.18935 -0.051273 0.032229 0.014506 6.52419 10.54244 9.51021 0.027892 0.000050 -0.041905 5.93532 6.40291 9.33035 0.006164 0.010853 -0.027810 0.86725 9.91747 5.74251 0.010211 0.023070 0.008099 0.79349 6.08192 6.20076 -0.011600 -0.006955 0.003183 1.36668 11.02278 6.71878 0.002848 -0.051056 0.013339 0.89131 4.80636 7.09308 0.071457 0.026125 0.022951 2.69443 8.10524 3.89711 -0.012544 -0.001974 -0.032428 3.93707 8.04461 2.99370 0.016960 0.002154 -0.018706 8.33716 0.02251 1.43903 0.042027 -0.002650 0.043215 7.86927 -0.24993 -0.05875 0.019954 -0.108124 0.066394 5.84775 0.83249 9.07140 0.032507 0.051448 0.017727 5.78549 0.39872 10.54495 -0.080663 0.059999 0.014433 1.60227 2.50370 4.97729 0.046734 -0.010341 -0.007606 1.46321 13.60325 4.91781 0.017994 0.012911 -0.022031 0.69950 2.15116 3.71923 0.013958 -0.016036 -0.027501 0.64497 14.02980 3.59362 -0.006969 0.016582 -0.024412 5.39362 6.64352 0.73215 -0.091098 0.054461 -0.016165 6.15622 8.74198 0.16107 0.032762 0.128627 -0.032603 6.95558 6.81548 0.75526 -0.075841 -0.060696 -0.048314 7.50153 9.50579 0.20186 -0.114668 -0.042501 -0.012704 0.89412 1.73582 0.77138 0.051273 -0.032229 -0.014506 0.41093 13.19735 0.68895 -0.003540 -0.047934 0.011068 2.46628 1.62489 0.63037 -0.006164 -0.010853 0.027810 1.87741 13.54096 0.45051 -0.027892 -0.000050 0.041905 7.60811 1.94588 3.75996 0.011600 0.006955 -0.003183 7.53436 14.16593 4.21821 -0.010211 -0.023070 -0.008099 7.51029 3.22144 2.86765 -0.071457 -0.026125 -0.022951 7.03492 13.06062 3.24195 -0.002848 0.051056 -0.013339 5.70717 -0.07744 6.06362 0.012544 0.001974 0.032428 4.46453 -0.01681 6.96703 -0.016960 -0.002154 0.018706 ----------------------------------------------------------------------------------- total drift: 0.000016 0.000071 -0.000202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9448387000 eV energy without entropy= -676.9448387000 energy(sigma->0) = -676.94483870 d Force = 0.1900011E-01[ 0.150E-01, 0.230E-01] d Energy = 0.1914892E-01-0.149E-03 d Force = 0.6712966E+00[ 0.680E+00, 0.662E+00] d Ewald = 0.6712670E+00 0.296E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019149 1 .order -0.019000 -0.022963 -0.015037 (g-gl).g = 0.932E-01 g.g = 0.107E+00 gl.gl = 0.176E+00 g(Force) = 0.107E+00 g(Stress)= 0.000E+00 ortho = 0.712E-03 gamma = 0.53061 trial = 0.21404 opt step = 0.62009 (harmonic = 0.62009) maximal distance =0.02514138 next E = -676.958953 (d E = -0.03326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1057063E-01 (-0.1001621E+01) number of electron 559.9999917 magnetization augmentation part 34.7081423 magnetization free energy = -0.667723910278E+03 energy without entropy= -0.667723910278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2073031E-01 (-0.2434908E-01) number of electron 559.9999917 magnetization augmentation part 34.7180769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 0.9722 free energy = -0.667744640588E+03 energy without entropy= -0.667744640588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1703941E-02 (-0.7544200E-03) number of electron 559.9999917 magnetization augmentation part 34.7115498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0450 1.9495 free energy = -0.667742936647E+03 energy without entropy= -0.667742936647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2915581E-03 (-0.5379591E-03) number of electron 559.9999917 magnetization augmentation part 34.7081207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.2470 0.9870 0.9870 free energy = -0.667742645089E+03 energy without entropy= -0.667742645089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5939128E-04 (-0.1103184E-03) number of electron 559.9999917 magnetization augmentation part 34.7096771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.5879 1.0806 1.0806 0.8002 free energy = -0.667742585698E+03 energy without entropy= -0.667742585698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4401039E-04 (-0.2607014E-04) number of electron 559.9999917 magnetization augmentation part 34.7096771 magnetization free energy = -0.667742629708E+03 energy without entropy= -0.667742629708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 -39.1482 3 -38.3756 4 -38.9119 5 -38.8576 6 -39.1482 7 -38.9119 8 -38.3756 9 -42.6634 10 -42.7303 11 -44.2204 12 -43.2326 13 -43.9000 14 -43.9000 15 -43.2326 16 -44.2204 17 -97.6614 18 -98.5436 19 -98.3079 20 -98.9142 21 -98.5436 22 -97.6614 23 -98.9142 24 -98.3079 25 -97.9905 26 -97.3055 27 -97.4372 28 -96.7268 29 -97.9905 30 -97.3055 31 -96.7268 32 -97.4372 33 -77.6936 34 -78.7676 35 -77.4568 36 -78.1881 37 -77.0022 38 -78.2686 39 -77.1968 40 -77.8425 41 -78.2176 42 -78.6429 43 -78.1723 44 -78.4575 45 -77.5395 46 -78.3756 47 -77.7391 48 -78.2832 49 -79.7721 50 -77.9296 51 -79.0645 52 -78.8784 53 -78.1874 54 -77.9730 55 -77.1610 56 -79.4798 57 -78.7915 58 -79.2537 59 -78.1211 60 -78.7676 61 -77.6936 62 -78.1881 63 -77.4568 64 -78.2686 65 -77.0022 66 -77.8425 67 -77.1968 68 -78.6429 69 -78.2176 70 -78.4575 71 -78.1723 72 -78.3756 73 -77.5395 74 -78.2832 75 -77.7391 76 -79.7721 77 -77.9296 78 -78.8783 79 -79.0645 80 -77.9730 81 -78.1874 82 -79.4798 83 -77.1610 84 -79.2537 85 -78.7915 86 -78.1211 87 -42.6486 88 -43.7028 89 -41.5750 90 -41.9960 91 -42.4144 92 -42.0129 93 -42.6865 94 -42.3837 95 -40.9970 96 -41.8135 97 -41.6019 98 -41.5818 99 -41.0592 100 -43.1142 101 -41.0395 102 -42.5713 103 -42.7001 104 -42.7624 105 -41.8496 106 -42.7965 107 -42.1640 108 -41.8767 109 -42.6486 110 -43.7027 111 -41.5750 112 -41.9960 113 -42.0129 114 -42.4143 115 -42.3837 116 -42.6865 117 -41.8135 118 -40.9970 119 -41.5819 120 -41.6020 121 -43.1142 122 -41.0592 123 -42.5712 124 -41.0395 125 -42.7624 126 -42.7001 127 -42.7964 128 -41.8495 129 -42.1638 130 -41.8767 E-fermi : -3.3358 XC(G=0): -4.2014 alpha+bet : -3.3226 Fermi energy: -3.3357689525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4388 2.00000 53 -22.3966 2.00000 54 -22.3960 2.00000 55 -21.9170 2.00000 56 -21.9164 2.00000 57 -21.8939 2.00000 58 -21.8920 2.00000 59 -21.8162 2.00000 60 -21.8151 2.00000 61 -21.7742 2.00000 62 -21.7741 2.00000 63 -17.6569 2.00000 64 -17.6564 2.00000 65 -17.1084 2.00000 66 -17.1074 2.00000 67 -16.8987 2.00000 68 -16.8983 2.00000 69 -16.4217 2.00000 70 -16.4178 2.00000 71 -15.4535 2.00000 72 -15.4516 2.00000 73 -15.3586 2.00000 74 -15.3580 2.00000 75 -15.3378 2.00000 76 -15.3334 2.00000 77 -15.2850 2.00000 78 -15.2176 2.00000 79 -15.1877 2.00000 80 -15.1649 2.00000 81 -15.1556 2.00000 82 -15.1310 2.00000 83 -15.1301 2.00000 84 -15.1301 2.00000 85 -15.0824 2.00000 86 -15.0815 2.00000 87 -15.0424 2.00000 88 -15.0332 2.00000 89 -14.6570 2.00000 90 -14.6539 2.00000 91 -14.6193 2.00000 92 -14.6188 2.00000 93 -14.6011 2.00000 94 -14.5850 2.00000 95 -13.0085 2.00000 96 -13.0082 2.00000 97 -12.6962 2.00000 98 -12.6707 2.00000 99 -12.5824 2.00000 100 -12.5549 2.00000 101 -12.2364 2.00000 102 -12.2359 2.00000 103 -11.9218 2.00000 104 -11.9209 2.00000 105 -11.8394 2.00000 106 -11.8205 2.00000 107 -11.7638 2.00000 108 -11.7078 2.00000 109 -11.6882 2.00000 110 -11.6679 2.00000 111 -11.3352 2.00000 112 -11.3146 2.00000 113 -11.2953 2.00000 114 -11.2211 2.00000 115 -10.7765 2.00000 116 -10.7742 2.00000 117 -10.7040 2.00000 118 -10.7040 2.00000 119 -10.6435 2.00000 120 -10.6208 2.00000 121 -10.5637 2.00000 122 -10.5193 2.00000 123 -10.4814 2.00000 124 -10.4696 2.00000 125 -10.3993 2.00000 126 -10.3601 2.00000 127 -10.3130 2.00000 128 -10.2402 2.00000 129 -10.2017 2.00000 130 -10.1777 2.00000 131 -10.0480 2.00000 132 -10.0480 2.00000 133 -9.9775 2.00000 134 -9.9731 2.00000 135 -9.7935 2.00000 136 -9.7470 2.00000 137 -9.6177 2.00000 138 -9.6139 2.00000 139 -9.6006 2.00000 140 -9.5032 2.00000 141 -9.4922 2.00000 142 -9.4714 2.00000 143 -9.4620 2.00000 144 -9.4448 2.00000 145 -9.3844 2.00000 146 -9.3605 2.00000 147 -9.1926 2.00000 148 -9.1681 2.00000 149 -9.1667 2.00000 150 -9.0016 2.00000 151 -8.8997 2.00000 152 -8.8931 2.00000 153 -8.8747 2.00000 154 -8.7742 2.00000 155 -8.6710 2.00000 156 -8.5219 2.00000 157 -8.5190 2.00000 158 -8.3919 2.00000 159 -8.3665 2.00000 160 -8.1771 2.00000 161 -8.1616 2.00000 162 -8.1438 2.00000 163 -7.9827 2.00000 164 -7.9780 2.00000 165 -7.6850 2.00000 166 -7.6678 2.00000 167 -7.3566 2.00000 168 -7.3363 2.00000 169 -7.3271 2.00000 170 -7.3024 2.00000 171 -7.2264 2.00000 172 -7.2107 2.00000 173 -7.0924 2.00000 174 -7.0808 2.00000 175 -7.0545 2.00000 176 -7.0460 2.00000 177 -6.9685 2.00000 178 -6.9035 2.00000 179 -6.8896 2.00000 180 -6.8521 2.00000 181 -6.8239 2.00000 182 -6.8133 2.00000 183 -6.7895 2.00000 184 -6.7541 2.00000 185 -6.7436 2.00000 186 -6.7260 2.00000 187 -6.7168 2.00000 188 -6.6655 2.00000 189 -6.6492 2.00000 190 -6.5648 2.00000 191 -6.5523 2.00000 192 -6.5269 2.00000 193 -6.5037 2.00000 194 -6.4964 2.00000 195 -6.4771 2.00000 196 -6.4582 2.00000 197 -6.4563 2.00000 198 -6.3594 2.00000 199 -6.3502 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-.181E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28553 7.99596 3.66733 0.004685 0.021185 -0.053262 5.27453 8.16392 6.19475 -0.019243 -0.017172 0.013495 5.72599 12.96923 6.49578 -0.005309 0.001455 -0.021994 5.57834 2.87450 5.64931 0.000928 -0.049110 0.025267 0.11607 0.03184 6.29339 -0.004685 -0.021185 0.053262 3.12707 -0.13612 3.76597 0.019243 0.017172 -0.013495 2.82326 5.15330 4.31142 -0.000928 0.049110 -0.025267 2.67561 11.11417 3.46494 0.005309 -0.001455 0.021994 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.93565 4.08955 0.84407 -0.057032 0.019405 -0.066800 2.01258 12.93125 8.57244 -0.151577 0.077079 0.009904 5.74502 0.39528 1.57879 -0.019605 0.035778 -0.074549 2.65658 7.63252 8.38193 0.019605 -0.035778 0.074549 6.38902 11.15215 1.38829 0.151577 -0.077079 -0.009904 6.46595 3.93825 9.11666 0.057032 -0.019405 0.066800 8.70782 13.45159 8.09632 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-0.068294 0.017764 0.010429 ----------------------------------------------------------------------------------- total drift: 0.000013 0.000064 -0.000174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9579786258 eV energy without entropy= -676.9579786258 energy(sigma->0) = -676.95797863 d Force = 0.1305743E-01[-0.241E-02, 0.285E-01] d Energy = 0.1313993E-01-0.825E-04 d Force = 0.1323491E+01[ 0.136E+01, 0.129E+01] d Ewald = 0.1323326E+01 0.165E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9926430E-02 (-0.3521038E+00) number of electron 559.9999935 magnetization augmentation part 34.7014472 magnetization free energy = -0.667752512128E+03 energy without entropy= -0.667752512128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6899095E-02 (-0.8177938E-02) number of electron 559.9999935 magnetization augmentation part 34.7060491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.667759411223E+03 energy without entropy= -0.667759411222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4108949E-03 (-0.2396364E-03) number of electron 559.9999935 magnetization augmentation part 34.7038355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0224 1.8624 free energy = -0.667759000328E+03 energy without entropy= -0.667759000328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4154752E-04 (-0.1877446E-03) number of electron 559.9999935 magnetization augmentation part 34.7012681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.1448 0.9316 0.9316 free energy = -0.667758958780E+03 energy without entropy= -0.667758958780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1664626E-04 (-0.3407240E-04) number of electron 559.9999935 magnetization augmentation part 34.7012681 magnetization free energy = -0.667758942134E+03 energy without entropy= -0.667758942134E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251683 Edisp (eV): -9.21743 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 100638.77570100277.14875************ -483.90421 -64.31709 637.49781 Hartree109788.93845109571.13084-99577.47792 -240.51014 -57.66325 431.38256 E(xc) -2505.48727 -2506.51136 -2506.14693 -0.46818 -1.46401 2.67501 Local ************************205367.55744 694.07597 72.53636 -1004.52470 n-local -671.74420 -677.90675 -680.00823 -4.14273 7.10807 -4.14121 augment 154.83374 158.32073 160.33827 1.89262 2.09871 -2.94112 Kinetic 10198.30906 10259.82810 10243.41351 35.44873 43.35394 -62.20040 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.10743 -9.74936 -7.75321 -0.64025 0.22609 0.49440 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0.64683 14.03099 3.59216 -0.008540 0.009379 -0.023888 5.38448 6.66361 0.72525 -0.058430 0.035016 -0.015720 6.16903 8.74711 0.16890 0.094928 0.136937 -0.067467 6.94932 6.81328 0.75513 0.116180 -0.152267 0.071132 7.51689 9.51656 0.19864 -0.031264 -0.095841 0.009657 0.89856 1.72512 0.76953 0.090128 -0.014384 -0.033978 0.40843 13.18771 0.69176 -0.029960 -0.080111 0.019674 2.47336 1.62023 0.63154 -0.058766 0.020902 0.015777 1.87549 13.53133 0.46052 -0.053310 0.010704 0.040925 7.60956 1.94632 3.76272 0.014381 0.038548 -0.005434 7.53172 14.16679 4.21594 -0.013320 0.043289 -0.009152 7.49977 3.21828 2.86660 -0.067615 -0.015037 -0.029943 7.03462 13.05733 3.24335 -0.018924 0.066365 -0.037659 5.71112 -0.07434 6.06917 0.002713 0.006972 0.023205 4.46274 -0.02107 6.96728 -0.033320 0.012435 0.006235 ----------------------------------------------------------------------------------- total drift: 0.000006 0.000065 -0.000149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9763717651 eV energy without entropy= -676.9763717651 energy(sigma->0) = -676.97637177 d Force = 0.1833372E-01[ 0.155E-01, 0.212E-01] d Energy = 0.1839314E-01-0.594E-04 d Force =-0.6072177E+01[-0.604E+01,-0.610E+01] d Ewald =-0.6072126E+01-0.514E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018393 1 .order -0.018334 -0.021170 -0.015497 (g-gl).g = 0.123E+00 g.g = 0.113E+00 gl.gl = 0.107E+00 g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho =-0.594E-02 gamma = 1.14766 trial = 0.19941 opt step = 0.74420 (harmonic = 0.74420) maximal distance =0.03995377 next E = -676.997482 (d E = -0.03950) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3411231E-01 (-0.2622838E+01) number of electron 560.0000016 magnetization augmentation part 34.6784064 magnetization free energy = -0.667724846472E+03 energy without entropy= -0.667724846472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5206967E-01 (-0.6191782E-01) number of electron 560.0000016 magnetization augmentation part 34.6937070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 0.9216 free energy = -0.667776916138E+03 energy without entropy= -0.667776916138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3341142E-02 (-0.1817690E-02) number of electron 560.0000016 magnetization augmentation part 34.6854394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 1.0265 1.8300 free energy = -0.667773574996E+03 energy without entropy= -0.667773574996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6382415E-03 (-0.1492080E-02) number of electron 560.0000016 magnetization augmentation part 34.6773540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.1318 0.9325 0.9325 free energy = -0.667772936755E+03 energy without entropy= -0.667772936755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2526130E-03 (-0.2748507E-03) number of electron 560.0000016 magnetization augmentation part 34.6799206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.5328 1.0258 1.0258 0.8265 free energy = -0.667772684142E+03 energy without entropy= -0.667772684142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6385153E-04 (-0.8586764E-04) number of electron 560.0000016 magnetization augmentation part 34.6799206 magnetization free energy = -0.667772747993E+03 energy without entropy= -0.667772747993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8677 2 -39.1513 3 -38.3966 4 -38.8984 5 -38.8677 6 -39.1513 7 -38.8984 8 -38.3966 9 -42.6637 10 -42.6905 11 -44.1845 12 -43.2451 13 -43.8789 14 -43.8789 15 -43.2451 16 -44.1845 17 -97.6873 18 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-0.134823 0.028834 0.90488 1.71452 0.76692 0.022643 -0.044289 0.001483 0.40490 13.17614 0.69498 0.057713 0.035206 0.001211 2.47961 1.61576 0.63303 -0.100683 0.057377 0.004002 1.87184 13.52242 0.47115 0.094478 -0.057462 0.025514 7.61121 1.94742 3.76531 0.016665 0.035021 -0.001241 7.52888 14.16869 4.21353 -0.009738 -0.007641 -0.004684 7.48807 3.21506 2.86440 -0.030981 -0.038691 0.078176 7.03366 13.05511 3.24349 0.034875 0.079565 0.060867 5.71495 -0.07129 6.07556 0.019694 0.028349 -0.063942 4.45982 -0.02497 6.96770 0.062811 -0.002027 -0.005133 ----------------------------------------------------------------------------------- total drift: -0.000017 0.000061 -0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9956382144 eV energy without entropy= -676.9956382144 energy(sigma->0) = -676.99563821 d Force = 0.1907789E-01[-0.418E-02, 0.423E-01] d Energy = 0.1926645E-01-0.189E-03 d Force =-0.1627026E+02[-0.160E+02,-0.165E+02] d Ewald =-0.1626907E+02-0.119E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1213464E-01 (-0.4682379E+00) number of electron 560.0000048 magnetization augmentation part 34.6829081 magnetization free energy = -0.667784818780E+03 energy without entropy= -0.667784818780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9594697E-02 (-0.1085285E-01) number of electron 560.0000048 magnetization augmentation part 34.6822943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.667794413477E+03 energy without entropy= -0.667794413477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5180017E-03 (-0.2800691E-03) number of electron 560.0000048 magnetization augmentation part 34.6822101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 1.0202 1.8746 free energy = -0.667793895476E+03 energy without entropy= -0.667793895476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4608160E-04 (-0.2106025E-03) number of electron 560.0000048 magnetization augmentation part 34.6821415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.1184 0.9169 0.9169 free energy = -0.667793849394E+03 energy without entropy= -0.667793849394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7385825E-07 (-0.3545595E-04) number of electron 560.0000048 magnetization augmentation part 34.6821415 magnetization free energy = -0.667793849468E+03 energy without entropy= -0.667793849468E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8693 2 -39.1527 3 -38.4041 4 -38.8928 5 -38.8693 6 -39.1527 7 -38.8928 8 -38.4041 9 -42.6660 10 -42.6944 11 -44.1799 12 -43.2525 13 -43.8804 14 -43.8804 15 -43.2525 16 -44.1799 17 -97.6884 18 -98.5420 19 -98.3325 20 -98.9017 21 -98.5420 22 -97.6884 23 -98.9016 24 -98.3325 25 -97.9772 26 -97.2995 27 -97.4802 28 -96.7458 29 -97.9772 30 -97.2995 31 -96.7458 32 -97.4802 33 -77.6864 34 -78.7413 35 -77.5212 36 -78.1422 37 -77.0494 38 -78.2413 39 -77.2000 40 -77.9056 41 -78.2083 42 -78.6325 43 -78.2344 44 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-.134E-02 0.739E-03 ----------------------------------------------------------------------------------------------- -.196E-04 0.477E-04 -.201E-04 -.313E-12 -.126E-12 -.254E-11 -.444E-14 0.149E-13 -.172E-13 0.600E-06 0.662E-06 -.189E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28058 8.00685 3.67036 0.015218 0.004563 -0.045048 5.26927 8.16457 6.18950 -0.017680 -0.018528 0.030572 5.72141 12.97196 6.48123 0.001492 -0.002979 -0.001440 5.57438 2.86731 5.65188 0.012508 -0.028733 0.022541 0.12103 0.02095 6.29036 -0.015218 -0.004563 0.045048 3.13233 -0.13677 3.77123 0.017680 0.018528 -0.030572 2.82722 5.16049 4.30884 -0.012508 0.028733 -0.022541 2.68019 11.11144 3.47950 -0.001492 0.002979 0.001440 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.92665 4.08822 0.85115 -0.003021 -0.058431 -0.082596 2.01053 12.93191 8.57586 -0.097612 0.012710 -0.042241 5.74498 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4.21254 -0.007457 -0.050407 -0.002136 7.48319 3.21348 2.86415 -0.030476 -0.031153 0.071422 7.03356 13.05487 3.24403 0.035293 0.073609 0.062957 5.71663 -0.06986 6.07758 0.007914 0.023247 -0.036526 4.45917 -0.02653 6.96782 0.055990 0.002811 -0.007596 ----------------------------------------------------------------------------------- total drift: -0.000019 0.000048 -0.000039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0175593888 eV energy without entropy= -677.0175593888 energy(sigma->0) = -677.01755939 d Force = 0.2170828E-01[ 0.183E-01, 0.251E-01] d Energy = 0.2192117E-01-0.213E-03 d Force =-0.1899828E+02[-0.190E+02,-0.190E+02] d Ewald =-0.1899830E+02 0.213E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021921 1 .order -0.021708 -0.025136 -0.018280 (g-gl).g = 0.148E+00 g.g = 0.163E+00 gl.gl = 0.113E+00 g(Force) = 0.163E+00 g(Stress)= 0.000E+00 ortho =-0.768E-02 gamma = 1.30921 trial = 0.16468 opt step = 0.60378 (harmonic = 0.60378) maximal distance =0.04352340 next E = -677.041718 (d E = -0.04608) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4390721E-01 (-0.3319709E+01) number of electron 560.0000084 magnetization augmentation part 34.6857574 magnetization free energy = -0.667749942179E+03 energy without entropy= -0.667749942179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6858444E-01 (-0.7771934E-01) number of electron 560.0000085 magnetization augmentation part 34.6875853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.667818526619E+03 energy without entropy= -0.667818526619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4122975E-02 (-0.2042516E-02) number of electron 560.0000085 magnetization augmentation part 34.6844359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0159 1.8543 free energy = -0.667814403644E+03 energy without entropy= -0.667814403644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6742866E-03 (-0.1574421E-02) number of electron 560.0000084 magnetization augmentation part 34.6830149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 2.0872 0.9177 0.9177 free energy = -0.667813729357E+03 energy without entropy= -0.667813729357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1405494E-03 (-0.2625730E-03) number of electron 560.0000084 magnetization augmentation part 34.6835019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.3638 0.8955 1.0115 1.0115 free energy = -0.667813588808E+03 energy without entropy= -0.667813588808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7073306E-04 (-0.9982538E-04) number of electron 560.0000084 magnetization augmentation part 34.6835019 magnetization free energy = -0.667813659541E+03 energy without entropy= -0.667813659541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8715 2 -39.1562 3 -38.4184 4 -38.8804 5 -38.8715 6 -39.1562 7 -38.8804 8 -38.4184 9 -42.6676 10 -42.7129 11 -44.1754 12 -43.2635 13 -43.8876 14 -43.8876 15 -43.2635 16 -44.1754 17 -97.6887 18 -98.5410 19 -98.3153 20 -98.9027 21 -98.5410 22 -97.6887 23 -98.9027 24 -98.3153 25 -97.9776 26 -97.3046 27 -97.5016 28 -96.7570 29 -97.9776 30 -97.3046 31 -96.7570 32 -97.5016 33 -77.6703 34 -78.7245 35 -77.5699 36 -78.1576 37 -77.0490 38 -78.2239 39 -77.1949 40 -77.8500 41 -78.1742 42 -78.6248 43 -78.2390 44 -78.4727 45 -77.4909 46 -78.4125 47 -77.7599 48 -78.2923 49 -79.7463 50 -77.9740 51 -79.0926 52 -78.8370 53 -78.2768 54 -77.9517 55 -77.1295 56 -79.4474 57 -78.8165 58 -79.2205 59 -78.1337 60 -78.7245 61 -77.6703 62 -78.1576 63 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-31.8904 2.00000 2 -31.8903 2.00000 3 -31.6264 2.00000 4 -31.6153 2.00000 5 -31.6035 2.00000 6 -31.6035 2.00000 7 -31.1450 2.00000 8 -31.1441 2.00000 9 -27.3264 2.00000 10 -27.3257 2.00000 11 -26.9850 2.00000 12 -26.9825 2.00000 13 -26.6842 2.00000 14 -26.6841 2.00000 15 -26.0726 2.00000 16 -26.0710 2.00000 17 -24.2750 2.00000 18 -24.2749 2.00000 19 -24.0874 2.00000 20 -24.0872 2.00000 21 -23.9344 2.00000 22 -23.8913 2.00000 23 -23.7676 2.00000 24 -23.7140 2.00000 25 -23.4826 2.00000 26 -23.4585 2.00000 27 -23.4056 2.00000 28 -23.4015 2.00000 29 -23.3629 2.00000 30 -23.3585 2.00000 31 -23.1206 2.00000 32 -23.1197 2.00000 33 -23.0658 2.00000 34 -23.0649 2.00000 35 -23.0329 2.00000 36 -23.0325 2.00000 37 -22.8642 2.00000 38 -22.8642 2.00000 39 -22.8424 2.00000 40 -22.8421 2.00000 41 -22.7835 2.00000 42 -22.7797 2.00000 43 -22.6531 2.00000 44 -22.6529 2.00000 45 -22.6153 2.00000 46 -22.6143 2.00000 47 -22.5228 2.00000 48 -22.5225 2.00000 49 -22.4226 2.00000 50 -22.4218 2.00000 51 -22.4037 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0.00000 301 3.0666 0.00000 302 3.1133 0.00000 303 3.1595 0.00000 304 3.1859 0.00000 305 3.1869 0.00000 306 3.2735 0.00000 307 3.2776 0.00000 308 3.2992 0.00000 309 3.3408 0.00000 310 3.4217 0.00000 311 3.4364 0.00000 312 3.4701 0.00000 313 3.5083 0.00000 314 3.5512 0.00000 315 3.5994 0.00000 316 3.6266 0.00000 317 3.6922 0.00000 318 3.7049 0.00000 319 3.7597 0.00000 320 3.7685 0.00000 321 3.8114 0.00000 322 3.8442 0.00000 323 3.9232 0.00000 324 3.9411 0.00000 325 3.9608 0.00000 326 3.9707 0.00000 327 4.0025 0.00000 328 4.0056 0.00000 329 4.0542 0.00000 330 4.1026 0.00000 331 4.1288 0.00000 332 4.1742 0.00000 333 4.1968 0.00000 334 4.2122 0.00000 335 4.2363 0.00000 336 4.2738 0.00000 337 4.2960 0.00000 338 4.3375 0.00000 339 4.3618 0.00000 340 4.3790 0.00000 341 4.3868 0.00000 342 4.4274 0.00000 343 4.4570 0.00000 344 4.4812 0.00000 345 4.4888 0.00000 346 4.5332 0.00000 347 4.5402 0.00000 348 4.5502 0.00000 349 4.5783 0.00000 350 4.5963 0.00000 351 4.6064 0.00000 352 4.6472 0.00000 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-22.5223 2.00000 49 -22.4269 2.00000 50 -22.4266 2.00000 51 -22.4007 2.00000 52 -22.4003 2.00000 53 -22.3853 2.00000 54 -22.3850 2.00000 55 -21.9874 2.00000 56 -21.9871 2.00000 57 -21.9164 2.00000 58 -21.9159 2.00000 59 -21.7790 2.00000 60 -21.7790 2.00000 61 -21.7552 2.00000 62 -21.7547 2.00000 63 -17.6411 2.00000 64 -17.6407 2.00000 65 -17.1715 2.00000 66 -17.1714 2.00000 67 -16.8861 2.00000 68 -16.8857 2.00000 69 -16.4511 2.00000 70 -16.4466 2.00000 71 -15.4650 2.00000 72 -15.4636 2.00000 73 -15.3723 2.00000 74 -15.3721 2.00000 75 -15.3409 2.00000 76 -15.3383 2.00000 77 -15.2582 2.00000 78 -15.1895 2.00000 79 -15.1640 2.00000 80 -15.1584 2.00000 81 -15.1503 2.00000 82 -15.1412 2.00000 83 -15.1304 2.00000 84 -15.1045 2.00000 85 -15.0919 2.00000 86 -15.0911 2.00000 87 -15.0425 2.00000 88 -15.0312 2.00000 89 -14.6939 2.00000 90 -14.6907 2.00000 91 -14.6610 2.00000 92 -14.6603 2.00000 93 -14.6431 2.00000 94 -14.6262 2.00000 95 -12.9926 2.00000 96 -12.9924 2.00000 97 -12.7021 2.00000 98 -12.6756 2.00000 99 -12.5740 2.00000 100 -12.5606 2.00000 101 -12.1732 2.00000 102 -12.1726 2.00000 103 -11.8940 2.00000 104 -11.8918 2.00000 105 -11.8797 2.00000 106 -11.8623 2.00000 107 -11.7527 2.00000 108 -11.7161 2.00000 109 -11.6887 2.00000 110 -11.6237 2.00000 111 -11.2512 2.00000 112 -11.1849 2.00000 113 -11.1759 2.00000 114 -11.1707 2.00000 115 -10.7676 2.00000 116 -10.7629 2.00000 117 -10.7149 2.00000 118 -10.6943 2.00000 119 -10.6142 2.00000 120 -10.5967 2.00000 121 -10.5815 2.00000 122 -10.5743 2.00000 123 -10.5716 2.00000 124 -10.5457 2.00000 125 -10.3545 2.00000 126 -10.3534 2.00000 127 -10.3324 2.00000 128 -10.2116 2.00000 129 -10.2108 2.00000 130 -10.1815 2.00000 131 -10.0630 2.00000 132 -10.0477 2.00000 133 -10.0014 2.00000 134 -9.9678 2.00000 135 -9.8567 2.00000 136 -9.8008 2.00000 137 -9.5935 2.00000 138 -9.5718 2.00000 139 -9.5615 2.00000 140 -9.4977 2.00000 141 -9.4940 2.00000 142 -9.4773 2.00000 143 -9.4449 2.00000 144 -9.4267 2.00000 145 -9.3562 2.00000 146 -9.3467 2.00000 147 -9.2214 2.00000 148 -9.1782 2.00000 149 -9.1697 2.00000 150 -8.9974 2.00000 151 -8.9009 2.00000 152 -8.8726 2.00000 153 -8.8714 2.00000 154 -8.7766 2.00000 155 -8.6638 2.00000 156 -8.5985 2.00000 157 -8.5160 2.00000 158 -8.4116 2.00000 159 -8.3555 2.00000 160 -8.2253 2.00000 161 -8.2244 2.00000 162 -8.1738 2.00000 163 -7.9559 2.00000 164 -7.9555 2.00000 165 -7.6624 2.00000 166 -7.6587 2.00000 167 -7.3507 2.00000 168 -7.3377 2.00000 169 -7.3359 2.00000 170 -7.2933 2.00000 171 -7.2383 2.00000 172 -7.1904 2.00000 173 -7.0965 2.00000 174 -7.0404 2.00000 175 -7.0280 2.00000 176 -7.0253 2.00000 177 -6.9199 2.00000 178 -6.9023 2.00000 179 -6.8860 2.00000 180 -6.8401 2.00000 181 -6.8342 2.00000 182 -6.8250 2.00000 183 -6.7895 2.00000 184 -6.7730 2.00000 185 -6.7362 2.00000 186 -6.7226 2.00000 187 -6.6817 2.00000 188 -6.6782 2.00000 189 -6.6510 2.00000 190 -6.6385 2.00000 191 -6.6013 2.00000 192 -6.5154 2.00000 193 -6.5115 2.00000 194 -6.4708 2.00000 195 -6.4693 2.00000 196 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-.647E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27780 8.01351 3.67147 0.021026 -0.003938 -0.054833 5.26584 8.16462 6.18676 -0.015192 -0.014715 0.040832 5.71865 12.97356 6.47240 0.008749 -0.003215 0.022510 5.57226 2.86240 5.65379 0.014335 -0.013638 0.021519 0.12380 0.01429 6.28925 -0.021026 0.003938 0.054833 3.13576 -0.13682 3.77396 0.015192 0.014715 -0.040832 2.82934 5.16540 4.30694 -0.014335 0.013638 -0.021519 2.68296 11.10984 3.48833 -0.008749 0.003215 -0.022510 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.92083 4.08659 0.85402 0.054016 -0.074004 -0.082672 2.00743 12.93298 8.57752 -0.052264 -0.070669 -0.087077 5.74512 0.40572 1.57092 -0.007357 -0.027443 -0.033250 2.65648 7.62208 8.38981 0.007357 0.027443 0.033250 6.39417 11.15042 1.38321 0.052264 0.070669 0.087077 6.48077 3.94121 9.10670 -0.054016 0.074004 0.082672 8.69593 13.44335 8.09770 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0.014057 -0.013770 ----------------------------------------------------------------------------------- total drift: -0.000027 0.000013 0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0392963409 eV energy without entropy= -677.0392963409 energy(sigma->0) = -677.03929634 d Force = 0.2145350E-01[-0.584E-02, 0.487E-01] d Energy = 0.2173695E-01-0.283E-03 d Force =-0.5026117E+02[-0.500E+02,-0.505E+02] d Ewald =-0.5026133E+02 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8012473E-02 (-0.1032624E+01) number of electron 560.0000059 magnetization augmentation part 34.7021693 magnetization free energy = -0.667821601280E+03 energy without entropy= -0.667821601280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2141112E-01 (-0.2444775E-01) number of electron 560.0000059 magnetization augmentation part 34.6983398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0175 1.0175 free energy = -0.667843012400E+03 energy without entropy= -0.667843012400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1397947E-02 (-0.6633890E-03) number of electron 560.0000059 magnetization augmentation part 34.6994037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 1.0216 1.9202 free energy = -0.667841614453E+03 energy without entropy= -0.667841614453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6415787E-04 (-0.5178329E-03) number of electron 560.0000059 magnetization augmentation part 34.7014272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.1044 0.9564 0.9564 free energy = -0.667841550295E+03 energy without entropy= -0.667841550295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5176441E-04 (-0.9660219E-04) number of electron 560.0000059 magnetization augmentation part 34.7014272 magnetization free energy = -0.667841498531E+03 energy without entropy= -0.667841498531E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251758 Edisp (eV): -9.22659 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 100756.89203100400.13039************ -464.65576 -85.44736 649.36713 Hartree109899.46442109691.16096-99674.77670 -221.67607 -70.75666 443.28364 E(xc) -2505.50822 -2506.51443 -2506.22822 -0.44265 -1.51168 2.70529 Local ************************205567.37750 654.61187 107.90861 -1027.61911 n-local -671.17462 -677.97988 -679.40480 -4.27669 6.83025 -4.24630 augment 154.63556 158.37434 160.54305 1.96934 2.06001 -2.99978 Kinetic 10195.27030 10260.66297 10246.13024 37.30905 44.20885 -63.02149 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.14334 -9.81797 -7.80587 -0.60858 0.18509 0.51352 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0680851554 eV energy without entropy= -677.0680851554 energy(sigma->0) = -677.06808516 d Force = 0.2842395E-01[ 0.208E-01, 0.360E-01] d Energy = 0.2878881E-01-0.365E-03 d Force =-0.4878632E+02[-0.487E+02,-0.489E+02] d Ewald =-0.4878652E+02 0.197E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028789 1 .order -0.028424 -0.036001 -0.020847 (g-gl).g = 0.150E+00 g.g = 0.155E+00 gl.gl = 0.163E+00 g(Force) = 0.155E+00 g(Stress)= 0.000E+00 ortho =-0.133E-01 gamma = 0.92249 trial = 0.25250 opt step = 0.59987 (harmonic = 0.59987) maximal distance =0.04140524 next E = -677.082061 (d E = -0.04276) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2590927E-01 (-0.1950981E+01) number of electron 560.0000016 magnetization augmentation part 34.7250090 magnetization free energy = -0.667815641025E+03 energy without entropy= -0.667815641025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4061262E-01 (-0.4639491E-01) number of electron 560.0000016 magnetization augmentation part 34.7206637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 1.0241 free energy = -0.667856253649E+03 energy without entropy= -0.667856253649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2871829E-02 (-0.1266612E-02) number of electron 560.0000016 magnetization augmentation part 34.7213503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 1.0165 1.9412 free energy = -0.667853381820E+03 energy without entropy= -0.667853381820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2045087E-03 (-0.1022218E-02) number of electron 560.0000016 magnetization augmentation part 34.7239944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.1129 0.9604 0.9604 free energy = -0.667853177311E+03 energy without entropy= -0.667853177311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1616852E-03 (-0.1949662E-03) number of electron 560.0000016 magnetization augmentation part 34.7227540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 2.4766 1.0736 1.0736 0.8198 free energy = -0.667853015626E+03 energy without entropy= -0.667853015626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6339588E-04 (-0.5602943E-04) number of electron 560.0000016 magnetization augmentation part 34.7227540 magnetization free energy = -0.667853079022E+03 energy without entropy= -0.667853079022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8758 2 -39.1529 3 -38.4379 4 -38.8600 5 -38.8758 6 -39.1529 7 -38.8600 8 -38.4379 9 -42.7258 10 -42.7211 11 -44.1817 12 -43.2204 13 -43.9061 14 -43.9061 15 -43.2204 16 -44.1817 17 -97.6709 18 -98.5225 19 -98.2617 20 -98.9110 21 -98.5225 22 -97.6709 23 -98.9110 24 -98.2617 25 -97.9635 26 -97.2953 27 -97.5188 28 -96.7475 29 -97.9635 30 -97.2953 31 -96.7475 32 -97.5188 33 -77.6493 34 -78.7544 35 -77.5152 36 -78.1142 37 -77.0266 38 -78.2247 39 -77.1873 40 -77.8766 41 -78.1667 42 -78.6331 43 -78.1682 44 -78.4733 45 -77.5389 46 -78.3726 47 -77.7116 48 -78.2852 49 -79.7396 50 -78.0181 51 -79.1199 52 -78.8420 53 -78.3019 54 -77.9966 55 -77.1007 56 -79.4560 57 -78.8492 58 -79.2015 59 -78.1389 60 -78.7544 61 -77.6493 62 -78.1142 63 -77.5152 64 -78.2247 65 -77.0266 66 -77.8766 67 -77.1873 68 -78.6331 69 -78.1668 70 -78.4733 71 -78.1682 72 -78.3726 73 -77.5389 74 -78.2852 75 -77.7116 76 -79.7396 77 -78.0181 78 -78.8420 79 -79.1199 80 -77.9966 81 -78.3019 82 -79.4560 83 -77.1007 84 -79.2015 85 -78.8492 86 -78.1389 87 -42.6128 88 -43.6512 89 -41.6253 90 -42.0655 91 -42.5238 92 -41.8777 93 -42.7169 94 -42.3019 95 -41.1251 96 -41.7578 97 -41.6756 98 -41.5815 99 -41.0164 100 -43.1012 101 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2.00000 273 -3.9757 2.00000 274 -3.9670 2.00000 275 -3.8462 2.00000 276 -3.8446 2.00000 277 -3.8347 2.00000 278 -3.8262 2.00000 279 -3.5823 2.00000 280 -3.5772 2.00000 281 0.5153 0.00000 282 0.7942 0.00000 283 1.2793 0.00000 284 1.3256 0.00000 285 1.6044 0.00000 286 1.6655 0.00000 287 1.9060 0.00000 288 2.2414 0.00000 289 2.3118 0.00000 290 2.4957 0.00000 291 2.5220 0.00000 292 2.5861 0.00000 293 2.5885 0.00000 294 2.6576 0.00000 295 2.7472 0.00000 296 2.8223 0.00000 297 2.8943 0.00000 298 2.9213 0.00000 299 3.0033 0.00000 300 3.0199 0.00000 301 3.0700 0.00000 302 3.1215 0.00000 303 3.1657 0.00000 304 3.1886 0.00000 305 3.2015 0.00000 306 3.2690 0.00000 307 3.2917 0.00000 308 3.2984 0.00000 309 3.3405 0.00000 310 3.4188 0.00000 311 3.4403 0.00000 312 3.4773 0.00000 313 3.5067 0.00000 314 3.5510 0.00000 315 3.6049 0.00000 316 3.6373 0.00000 317 3.6953 0.00000 318 3.7111 0.00000 319 3.7685 0.00000 320 3.7689 0.00000 321 3.8089 0.00000 322 3.8465 0.00000 323 3.9341 0.00000 324 3.9546 0.00000 325 3.9762 0.00000 326 3.9868 0.00000 327 4.0018 0.00000 328 4.0179 0.00000 329 4.0798 0.00000 330 4.1091 0.00000 331 4.1287 0.00000 332 4.1839 0.00000 333 4.2134 0.00000 334 4.2297 0.00000 335 4.2478 0.00000 336 4.2849 0.00000 337 4.3192 0.00000 338 4.3488 0.00000 339 4.3681 0.00000 340 4.3928 0.00000 341 4.3965 0.00000 342 4.4482 0.00000 343 4.4583 0.00000 344 4.4883 0.00000 345 4.4933 0.00000 346 4.5388 0.00000 347 4.5537 0.00000 348 4.5562 0.00000 349 4.5831 0.00000 350 4.6214 0.00000 351 4.6526 0.00000 352 4.6557 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8870 2.00000 2 -31.8870 2.00000 3 -31.6078 2.00000 4 -31.6078 2.00000 5 -31.6066 2.00000 6 -31.5958 2.00000 7 -31.1640 2.00000 8 -31.1630 2.00000 9 -27.3285 2.00000 10 -27.3277 2.00000 11 -26.9852 2.00000 12 -26.9828 2.00000 13 -26.7606 2.00000 14 -26.7604 2.00000 15 -26.1187 2.00000 16 -26.1171 2.00000 17 -24.2916 2.00000 18 -24.2916 2.00000 19 -24.0935 2.00000 20 -24.0935 2.00000 21 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-0.126681 -0.027184 0.024693 0.92353 1.68129 0.75989 -0.001263 0.003200 -0.019045 0.39885 13.14547 0.70443 -0.065653 -0.118712 0.037820 2.49127 1.60735 0.63833 0.016378 0.057338 0.019105 1.86636 13.49459 0.50324 -0.119015 0.056543 0.045370 7.61711 1.95219 3.77248 0.011759 0.000432 -0.000008 7.52039 14.16875 4.20675 0.007566 0.032573 0.037768 7.45296 3.20357 2.86431 -0.060493 0.047121 -0.082737 7.03399 13.05506 3.24929 -0.062166 0.013311 -0.108969 5.72600 -0.06098 6.09082 -0.042077 -0.000421 0.077588 4.45638 -0.03552 6.96818 -0.017070 0.034377 -0.017347 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000030 0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0808908604 eV energy without entropy= -677.0808908604 energy(sigma->0) = -677.08089086 d Force = 0.1260009E-01[-0.348E-02, 0.287E-01] d Energy = 0.1280571E-01-0.206E-03 d Force =-0.6686483E+02[-0.667E+02,-0.670E+02] d Ewald =-0.6686522E+02 0.388E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5817913E-02 (-0.1068730E+01) number of electron 559.9999992 magnetization augmentation part 34.7199024 magnetization free energy = -0.667858833538E+03 energy without entropy= -0.667858833538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2259791E-01 (-0.2546439E-01) number of electron 559.9999992 magnetization augmentation part 34.7253361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.667881431447E+03 energy without entropy= -0.667881431447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1273247E-02 (-0.6344478E-03) number of electron 559.9999992 magnetization augmentation part 34.7218856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 1.1182 1.5530 free energy = -0.667880158200E+03 energy without entropy= -0.667880158200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1763922E-03 (-0.4293874E-03) number of electron 559.9999992 magnetization augmentation part 34.7202768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 1.8305 1.0108 1.0108 free energy = -0.667879981808E+03 energy without entropy= -0.667879981808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2053251E-04 (-0.7924279E-04) number of electron 559.9999992 magnetization augmentation part 34.7202768 magnetization free energy = -0.667879961275E+03 energy without entropy= -0.667879961275E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8665 2 -39.1525 3 -38.4404 4 -38.8609 5 -38.8665 6 -39.1525 7 -38.8609 8 -38.4404 9 -42.7327 10 -42.7228 11 -44.1895 12 -43.2113 13 -43.9035 14 -43.9035 15 -43.2113 16 -44.1895 17 -97.6720 18 -98.5161 19 -98.2699 20 -98.9147 21 -98.5161 22 -97.6720 23 -98.9147 24 -98.2699 25 -97.9559 26 -97.2898 27 -97.5246 28 -96.7390 29 -97.9559 30 -97.2898 31 -96.7390 32 -97.5246 33 -77.6165 34 -78.7515 35 -77.5106 36 -78.1171 37 -77.0312 38 -78.2484 39 -77.1793 40 -77.8610 41 -78.1808 42 -78.6412 43 -78.1969 44 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0.00000 289 2.3121 0.00000 290 2.4937 0.00000 291 2.5231 0.00000 292 2.5864 0.00000 293 2.5866 0.00000 294 2.6630 0.00000 295 2.7402 0.00000 296 2.8213 0.00000 297 2.9001 0.00000 298 2.9236 0.00000 299 3.0039 0.00000 300 3.0209 0.00000 301 3.0660 0.00000 302 3.1254 0.00000 303 3.1675 0.00000 304 3.1924 0.00000 305 3.2081 0.00000 306 3.2697 0.00000 307 3.2947 0.00000 308 3.3015 0.00000 309 3.3462 0.00000 310 3.4185 0.00000 311 3.4450 0.00000 312 3.4758 0.00000 313 3.5067 0.00000 314 3.5521 0.00000 315 3.6067 0.00000 316 3.6481 0.00000 317 3.6985 0.00000 318 3.7107 0.00000 319 3.7699 0.00000 320 3.7738 0.00000 321 3.8053 0.00000 322 3.8448 0.00000 323 3.9364 0.00000 324 3.9603 0.00000 325 3.9849 0.00000 326 3.9885 0.00000 327 4.0060 0.00000 328 4.0219 0.00000 329 4.0799 0.00000 330 4.1097 0.00000 331 4.1401 0.00000 332 4.1850 0.00000 333 4.2151 0.00000 334 4.2342 0.00000 335 4.2516 0.00000 336 4.2795 0.00000 337 4.3328 0.00000 338 4.3453 0.00000 339 4.3757 0.00000 340 4.3924 0.00000 341 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0.003380 7.53791 10.79870 5.78099 -0.011618 0.003256 0.010669 7.37053 5.09300 5.71467 0.022698 -0.062452 0.030356 1.80271 14.36607 9.90395 0.054604 0.158236 0.048424 2.25775 0.87427 9.66560 0.092362 -0.136536 0.022560 7.41738 10.17411 9.37060 0.063949 0.005943 0.000165 6.71004 5.90576 9.61721 0.022769 -0.007736 -0.048929 0.90210 10.88784 5.84149 -0.052451 0.076922 0.013995 0.66980 5.09658 6.19955 0.010549 -0.010255 -0.025222 2.98936 8.28276 2.95975 0.005973 0.045305 -0.017920 3.87419 3.82135 0.97786 -0.031528 -0.003916 0.063315 3.84017 12.55025 1.13338 -0.041560 -0.167766 -0.122111 9.51955 4.02445 1.40984 -0.015308 -0.115701 -0.048004 8.31282 11.66141 1.38854 0.068350 0.086373 0.069896 1.47556 5.69340 1.98714 -0.044177 0.008396 -0.036909 1.04319 10.98147 1.37203 0.167718 0.102482 0.106619 8.77916 6.36677 1.31917 0.022393 0.128958 0.075443 8.86262 9.30067 1.44143 0.039953 -0.042222 -0.031058 3.95046 1.43386 1.56832 0.020760 -0.002475 -0.069665 4.57436 14.87392 1.37849 0.055073 0.258778 -0.073830 5.98426 2.64018 1.49501 -0.064056 -0.071731 0.146279 6.08340 13.05152 1.85417 0.125688 -0.100877 0.014195 9.18886 5.35885 3.47805 0.034762 0.132371 0.029132 9.29083 10.66922 3.39410 0.034791 0.067778 0.208464 4.32769 3.13666 3.26703 0.007283 0.072098 0.040365 4.20329 13.50591 3.35459 -0.004382 0.020430 0.173688 7.57343 0.08844 0.80222 -0.018955 -0.019829 -0.007972 5.44725 1.19237 9.94987 0.003524 0.053671 -0.003380 1.03107 2.93480 4.24605 -0.022698 0.062452 -0.030356 0.86369 13.28470 4.17974 0.011618 -0.003256 -0.010669 6.14385 7.15353 0.29513 -0.092362 0.136536 -0.022560 6.59889 9.71733 0.05678 -0.054604 -0.158236 -0.048424 1.69156 2.12204 0.34352 -0.022769 0.007736 0.048929 0.98422 13.90929 0.59012 -0.063949 -0.005943 -0.000165 7.73180 2.93122 3.76118 -0.010549 0.010255 0.025222 7.49950 13.19556 4.11924 0.052451 -0.076922 -0.013995 5.41224 -0.25496 7.00098 -0.005973 -0.045305 0.017920 0.07713 7.97440 8.49420 -0.040424 -0.001398 -0.009272 0.53944 8.43897 9.94045 0.002539 0.081633 -0.092382 2.55987 7.09696 0.86993 -0.040602 -0.023574 -0.008814 2.66052 7.52926 -0.60712 0.084636 -0.086388 0.033928 6.93776 10.48831 5.05210 -0.024106 -0.058650 0.011250 6.78347 5.50649 5.00844 -0.027387 0.017916 -0.012993 7.74801 10.04704 6.37856 0.002420 0.002681 0.025748 7.68798 5.85423 6.26407 0.006940 0.037867 0.040492 2.16609 15.30700 9.77429 0.013846 0.002766 0.138857 3.05704 1.27043 9.27314 -0.004116 0.028564 0.043957 0.82879 14.54016 9.77263 0.026977 0.023819 -0.035049 1.47797 1.24478 9.20315 -0.030181 0.103918 -0.046434 8.00486 10.94605 9.25371 -0.017046 0.006638 -0.023403 7.47438 6.35342 9.20252 0.035166 -0.004718 0.009113 6.53832 10.59350 9.45008 -0.019008 0.005031 -0.031221 5.90775 6.42106 9.32083 0.010003 -0.089798 -0.001145 0.88282 9.91518 5.75472 -0.012856 -0.051379 -0.048887 0.78304 6.07470 6.18679 -0.011673 0.012453 -0.003530 1.36829 11.02778 6.71153 0.046082 -0.005039 0.088081 0.95683 4.82589 7.09736 0.032068 -0.025938 -0.004306 2.67418 8.08666 3.86539 0.008985 -0.014049 0.002755 3.94592 8.06481 2.99280 -0.035276 -0.023779 0.010915 8.32448 0.05340 1.46653 0.040424 0.001398 0.009272 7.86216 -0.41117 0.02027 -0.002539 -0.081633 0.092382 5.84173 0.93084 9.09079 0.040602 0.023574 0.008814 5.74108 0.49854 10.56784 -0.084636 0.086388 -0.033928 1.61814 2.52131 4.95229 0.027387 -0.017916 0.012993 1.46384 13.59509 4.90862 0.024106 0.058650 -0.011250 0.71362 2.17357 3.69666 -0.006940 -0.037867 -0.040492 0.65359 14.03636 3.58217 -0.002420 -0.002681 -0.025748 5.34456 6.75737 0.68759 0.004116 -0.028564 -0.043957 6.23551 8.77640 0.18643 -0.013846 -0.002766 -0.138857 6.92363 6.78302 0.75758 0.030181 -0.103918 0.046434 7.57281 9.54324 0.18810 -0.026977 -0.023819 0.035049 0.92723 1.67438 0.75821 -0.035166 0.004718 -0.009113 0.39674 13.13735 0.70701 0.017046 -0.006638 0.023403 2.49385 1.60674 0.63990 -0.010003 0.089798 0.001145 1.86328 13.48990 0.51065 0.019008 -0.005031 0.031221 7.61856 1.95310 3.77393 0.011673 -0.012453 0.003530 7.51878 14.16822 4.20600 0.012856 0.051379 0.048887 7.44477 3.20191 2.86337 -0.032068 0.025938 0.004306 7.03332 13.05562 3.24920 -0.046082 0.005039 -0.088081 5.72742 -0.05886 6.09534 -0.008985 0.014049 -0.002755 4.45568 -0.03701 6.96792 0.035276 0.023779 -0.010915 ----------------------------------------------------------------------------------- total drift: 0.000032 0.000043 0.000193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1103578799 eV energy without entropy= -677.1103578799 energy(sigma->0) = -677.11035788 d Force = 0.2933586E-01[ 0.208E-01, 0.379E-01] d Energy = 0.2946702E-01-0.131E-03 d Force =-0.4465608E+02[-0.445E+02,-0.448E+02] d Ewald =-0.4465589E+02-0.189E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029467 1 .order -0.029336 -0.037865 -0.020807 (g-gl).g = 0.121E+00 g.g = 0.125E+00 gl.gl = 0.155E+00 g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho =-0.100E-01 gamma = 0.78404 trial = 0.32197 opt step = 0.71472 (harmonic = 0.71472) maximal distance =0.04416378 next E = -677.122917 (d E = -0.04203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2352063E-01 (-0.1586070E+01) number of electron 559.9999980 magnetization augmentation part 34.7178421 magnetization free energy = -0.667856461177E+03 energy without entropy= -0.667856461177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3367093E-01 (-0.3798387E-01) number of electron 559.9999980 magnetization augmentation part 34.7249622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.667890132103E+03 energy without entropy= -0.667890132103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1938475E-02 (-0.9514831E-03) number of electron 559.9999980 magnetization augmentation part 34.7203224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 1.1073 1.5697 free energy = -0.667888193629E+03 energy without entropy= -0.667888193629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2471768E-03 (-0.6627527E-03) number of electron 559.9999980 magnetization augmentation part 34.7181143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.8287 1.0061 1.0061 free energy = -0.667887946452E+03 energy without entropy= -0.667887946452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4598660E-04 (-0.1223050E-03) number of electron 559.9999980 magnetization augmentation part 34.7189645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 2.4016 1.0598 1.0598 0.8378 free energy = -0.667887900465E+03 energy without entropy= -0.667887900465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8003215E-04 (-0.2903794E-04) number of electron 559.9999980 magnetization augmentation part 34.7189645 magnetization free energy = -0.667887980497E+03 energy without entropy= -0.667887980497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8524 2 -39.1537 3 -38.4440 4 -38.8641 5 -38.8524 6 -39.1537 7 -38.8641 8 -38.4440 9 -42.7414 10 -42.7250 11 -44.2012 12 -43.2015 13 -43.9012 14 -43.9012 15 -43.2015 16 -44.2012 17 -97.6722 18 -98.5067 19 -98.2778 20 -98.9210 21 -98.5067 22 -97.6722 23 -98.9210 24 -98.2778 25 -97.9485 26 -97.2835 27 -97.5316 28 -96.7288 29 -97.9485 30 -97.2835 31 -96.7288 32 -97.5316 33 -77.5792 34 -78.7453 35 -77.4977 36 -78.1158 37 -77.0394 38 -78.2794 39 -77.1649 40 -77.8376 41 -78.2033 42 -78.6550 43 -78.2312 44 -78.4502 45 -77.5691 46 -78.3039 47 -77.7246 48 -78.3444 49 -79.7332 50 -78.0649 51 -79.1230 52 -78.8683 53 -78.3059 54 -78.0154 55 -77.0681 56 -79.4704 57 -78.8675 58 -79.1769 59 -78.1454 60 -78.7453 61 -77.5792 62 -78.1158 63 -77.4977 64 -78.2794 65 -77.0394 66 -77.8376 67 -77.1649 68 -78.6550 69 -78.2033 70 -78.4502 71 -78.2312 72 -78.3039 73 -77.5692 74 -78.3444 75 -77.7245 76 -79.7332 77 -78.0649 78 -78.8683 79 -79.1230 80 -78.0154 81 -78.3059 82 -79.4704 83 -77.0681 84 -79.1769 85 -78.8675 86 -78.1454 87 -42.5940 88 -43.5494 89 -41.6725 90 -42.1010 91 -42.5320 92 -42.0004 93 -42.6828 94 -42.3901 95 -41.1296 96 -41.8316 97 -41.7357 98 -41.6300 99 -40.9109 100 -43.1209 101 -40.9997 102 -42.5414 103 -42.7193 104 -42.7228 105 -41.9616 106 -42.6388 107 -42.2312 108 -41.8788 109 -42.5940 110 -43.5494 111 -41.6726 112 -42.1010 113 -42.0005 114 -42.5320 115 -42.3901 116 -42.6829 117 -41.8317 118 -41.1295 119 -41.6300 120 -41.7357 121 -43.1209 122 -40.9109 123 -42.5414 124 -40.9997 125 -42.7227 126 -42.7193 127 -42.6388 128 -41.9616 129 -42.2313 130 -41.8788 E-fermi : -3.2414 XC(G=0): -4.1931 alpha+bet : -3.3226 Fermi energy: -3.2413858062 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8881 2.00000 2 -31.8881 2.00000 3 -31.6111 2.00000 4 -31.6004 2.00000 5 -31.5849 2.00000 6 -31.5849 2.00000 7 -31.1702 2.00000 8 -31.1692 2.00000 9 -27.3498 2.00000 10 -27.3491 2.00000 11 -26.9616 2.00000 12 -26.9593 2.00000 13 -26.7402 2.00000 14 -26.7401 2.00000 15 -26.1139 2.00000 16 -26.1122 2.00000 17 -24.2541 2.00000 18 -24.2540 2.00000 19 -24.1065 2.00000 20 -24.1065 2.00000 21 -23.8956 2.00000 22 -23.8450 2.00000 23 -23.7997 2.00000 24 -23.7382 2.00000 25 -23.5685 2.00000 26 -23.5358 2.00000 27 -23.5163 2.00000 28 -23.5049 2.00000 29 -23.3607 2.00000 30 -23.3589 2.00000 31 -23.1893 2.00000 32 -23.1886 2.00000 33 -23.0890 2.00000 34 -23.0888 2.00000 35 -23.0125 2.00000 36 -23.0111 2.00000 37 -22.8842 2.00000 38 -22.8840 2.00000 39 -22.8463 2.00000 40 -22.8461 2.00000 41 -22.7655 2.00000 42 -22.7627 2.00000 43 -22.7189 2.00000 44 -22.7188 2.00000 45 -22.6799 2.00000 46 -22.6790 2.00000 47 -22.5377 2.00000 48 -22.5375 2.00000 49 -22.5140 2.00000 50 -22.5135 2.00000 51 -22.4401 2.00000 52 -22.4392 2.00000 53 -22.3582 2.00000 54 -22.3574 2.00000 55 -21.9786 2.00000 56 -21.9774 2.00000 57 -21.9306 2.00000 58 -21.9288 2.00000 59 -21.8170 2.00000 60 -21.8160 2.00000 61 -21.7304 2.00000 62 -21.7302 2.00000 63 -17.6015 2.00000 64 -17.6009 2.00000 65 -17.2034 2.00000 66 -17.2027 2.00000 67 -16.8726 2.00000 68 -16.8723 2.00000 69 -16.4276 2.00000 70 -16.4238 2.00000 71 -15.4610 2.00000 72 -15.4595 2.00000 73 -15.3674 2.00000 74 -15.3672 2.00000 75 -15.3355 2.00000 76 -15.3336 2.00000 77 -15.2441 2.00000 78 -15.1774 2.00000 79 -15.1499 2.00000 80 -15.1434 2.00000 81 -15.1390 2.00000 82 -15.1149 2.00000 83 -15.1093 2.00000 84 -15.0963 2.00000 85 -15.0763 2.00000 86 -15.0747 2.00000 87 -15.0255 2.00000 88 -15.0133 2.00000 89 -14.7159 2.00000 90 -14.7124 2.00000 91 -14.6871 2.00000 92 -14.6859 2.00000 93 -14.6684 2.00000 94 -14.6505 2.00000 95 -13.0104 2.00000 96 -13.0089 2.00000 97 -12.6427 2.00000 98 -12.6176 2.00000 99 -12.5587 2.00000 100 -12.5276 2.00000 101 -12.1106 2.00000 102 -12.1100 2.00000 103 -11.8679 2.00000 104 -11.8644 2.00000 105 -11.8473 2.00000 106 -11.8278 2.00000 107 -11.7673 2.00000 108 -11.7206 2.00000 109 -11.6410 2.00000 110 -11.5676 2.00000 111 -11.3168 2.00000 112 -11.2951 2.00000 113 -11.2811 2.00000 114 -11.2088 2.00000 115 -10.8048 2.00000 116 -10.8006 2.00000 117 -10.7452 2.00000 118 -10.7409 2.00000 119 -10.6650 2.00000 120 -10.6499 2.00000 121 -10.6135 2.00000 122 -10.5914 2.00000 123 -10.5401 2.00000 124 -10.5299 2.00000 125 -10.4000 2.00000 126 -10.3739 2.00000 127 -10.3261 2.00000 128 -10.2379 2.00000 129 -10.2085 2.00000 130 -10.1618 2.00000 131 -10.0600 2.00000 132 -10.0528 2.00000 133 -9.9887 2.00000 134 -9.9833 2.00000 135 -9.8162 2.00000 136 -9.7552 2.00000 137 -9.6211 2.00000 138 -9.5620 2.00000 139 -9.5582 2.00000 140 -9.5291 2.00000 141 -9.4608 2.00000 142 -9.4454 2.00000 143 -9.4432 2.00000 144 -9.4341 2.00000 145 -9.3802 2.00000 146 -9.3284 2.00000 147 -9.1859 2.00000 148 -9.1823 2.00000 149 -9.1532 2.00000 150 -8.9785 2.00000 151 -8.9673 2.00000 152 -8.9549 2.00000 153 -8.9256 2.00000 154 -8.8184 2.00000 155 -8.6919 2.00000 156 -8.5632 2.00000 157 -8.5152 2.00000 158 -8.4358 2.00000 159 -8.3510 2.00000 160 -8.2871 2.00000 161 -8.2865 2.00000 162 -8.2146 2.00000 163 -7.9511 2.00000 164 -7.9442 2.00000 165 -7.6789 2.00000 166 -7.6635 2.00000 167 -7.3654 2.00000 168 -7.3419 2.00000 169 -7.3249 2.00000 170 -7.3064 2.00000 171 -7.2301 2.00000 172 -7.2121 2.00000 173 -7.0995 2.00000 174 -7.0823 2.00000 175 -7.0658 2.00000 176 -7.0450 2.00000 177 -6.9369 2.00000 178 -6.9216 2.00000 179 -6.8785 2.00000 180 -6.8735 2.00000 181 -6.8566 2.00000 182 -6.8455 2.00000 183 -6.8007 2.00000 184 -6.7898 2.00000 185 -6.7481 2.00000 186 -6.7151 2.00000 187 -6.7023 2.00000 188 -6.6940 2.00000 189 -6.6218 2.00000 190 -6.6046 2.00000 191 -6.5772 2.00000 192 -6.5481 2.00000 193 -6.5235 2.00000 194 -6.5110 2.00000 195 -6.5025 2.00000 196 -6.4722 2.00000 197 -6.4712 2.00000 198 -6.3747 2.00000 199 -6.3354 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27317 8.02854 3.66951 0.032795 -0.049422 -0.047243 5.25610 8.16370 6.18381 -0.003882 -0.008715 0.035054 5.71229 12.97685 6.45373 -0.014869 -0.024840 0.062498 5.56843 2.84952 5.66030 0.020465 0.002413 0.016087 0.12843 -0.00074 6.29122 -0.032795 0.049422 0.047243 3.14550 -0.13590 3.77691 0.003882 0.008715 -0.035054 2.83317 5.17828 4.30043 -0.020465 -0.002413 -0.016087 2.68932 11.10655 3.50700 0.014869 0.024840 -0.062498 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.91107 4.07679 0.85502 0.038601 -0.004080 -0.008840 1.99459 12.92504 8.57218 -0.076001 -0.084346 -0.057336 5.74503 0.41167 1.56033 0.035936 -0.071511 0.029737 2.65657 7.61613 8.40039 -0.035936 0.071511 -0.029737 6.40701 11.15836 1.38855 0.076001 0.084346 0.057336 6.49053 3.95101 9.10571 -0.038601 0.004080 0.008840 8.67384 13.44064 8.08204 0.107954 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0.011225 -0.002735 ----------------------------------------------------------------------------------- total drift: 0.000061 0.000048 0.000226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1214584179 eV energy without entropy= -677.1214584179 energy(sigma->0) = -677.12145842 d Force = 0.1118569E-01[-0.301E-02, 0.254E-01] d Energy = 0.1110054E-01 0.852E-04 d Force =-0.5418516E+02[-0.540E+02,-0.543E+02] d Ewald =-0.5418472E+02-0.439E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7466595E-02 (-0.8987268E+00) number of electron 559.9999991 magnetization augmentation part 34.7071380 magnetization free energy = -0.667895367060E+03 energy without entropy= -0.667895367060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1868387E-01 (-0.2102327E-01) number of electron 559.9999991 magnetization augmentation part 34.7152799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 0.9166 free energy = -0.667914050926E+03 energy without entropy= -0.667914050926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1141065E-02 (-0.5013566E-03) number of electron 559.9999991 magnetization augmentation part 34.7110577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 0.9937 2.0169 free energy = -0.667912909861E+03 energy without entropy= -0.667912909861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9066855E-04 (-0.5973285E-03) number of electron 559.9999991 magnetization augmentation part 34.7065624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 2.1489 0.8668 0.8668 free energy = -0.667912819192E+03 energy without entropy= -0.667912819192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8144392E-04 (-0.1081468E-03) number of electron 559.9999991 magnetization augmentation part 34.7080262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.4912 0.8769 0.9578 0.9578 free energy = -0.667912737748E+03 energy without entropy= -0.667912737748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2793108E-04 (-0.4298451E-04) number of electron 559.9999991 magnetization augmentation part 34.7080262 magnetization free energy = -0.667912765679E+03 energy without entropy= -0.667912765679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8428 2 -39.1503 3 -38.4444 4 -38.8509 5 -38.8428 6 -39.1503 7 -38.8509 8 -38.4444 9 -42.7279 10 -42.7278 11 -44.2015 12 -43.1982 13 -43.8952 14 -43.8952 15 -43.1982 16 -44.2015 17 -97.6779 18 -98.5004 19 -98.2955 20 -98.9203 21 -98.5004 22 -97.6779 23 -98.9204 24 -98.2955 25 -97.9423 26 -97.2819 27 -97.5338 28 -96.7224 29 -97.9423 30 -97.2819 31 -96.7224 32 -97.5338 33 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13.47947 0.52602 0.100266 -0.036859 0.021526 7.62166 1.95472 3.77698 0.013100 -0.008752 0.007147 7.51567 14.16783 4.20507 0.021040 0.011481 0.063633 7.42798 3.19849 2.86248 0.007859 0.002536 0.115239 7.03169 13.05672 3.24843 -0.014464 -0.008749 -0.042866 5.73063 -0.05418 6.10366 0.027140 0.022098 -0.066526 4.45517 -0.03999 6.96736 0.065512 0.018162 0.003540 ----------------------------------------------------------------------------------- total drift: 0.000057 0.000039 0.000204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1480556614 eV energy without entropy= -677.1480556614 energy(sigma->0) = -677.14805566 d Force = 0.2596032E-01[ 0.206E-01, 0.313E-01] d Energy = 0.2659724E-01-0.637E-03 d Force =-0.3062844E+02[-0.305E+02,-0.307E+02] d Ewald =-0.3062846E+02 0.144E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026597 1 .order -0.025960 -0.031343 -0.020578 (g-gl).g = 0.174E+00 g.g = 0.172E+00 gl.gl = 0.125E+00 g(Force) = 0.172E+00 g(Stress)= 0.000E+00 ortho =-0.766E-02 gamma = 1.38464 trial = 0.19465 opt step = 0.40799 (harmonic = 0.56673) maximal distance =0.03420800 next E = -677.160171 (d E = -0.03871) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6350909E-02 (-0.1079863E+01) number of electron 560.0000010 magnetization augmentation part 34.6953186 magnetization free energy = -0.667906386839E+03 energy without entropy= -0.667906386839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2250216E-01 (-0.2535679E-01) number of electron 560.0000010 magnetization augmentation part 34.7046682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 0.9117 free energy = -0.667928888995E+03 energy without entropy= -0.667928888995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1388834E-02 (-0.6062523E-03) number of electron 560.0000010 magnetization augmentation part 34.6998792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 0.9931 2.0095 free energy = -0.667927500161E+03 energy without entropy= -0.667927500161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1462746E-03 (-0.7283487E-03) number of electron 560.0000010 magnetization augmentation part 34.6947555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 2.1512 0.8651 0.8651 free energy = -0.667927353886E+03 energy without entropy= -0.667927353886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1073819E-03 (-0.1306552E-03) number of electron 560.0000010 magnetization augmentation part 34.6964603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.4893 0.8798 0.9569 0.9569 free energy = -0.667927246505E+03 energy without entropy= -0.667927246505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2077793E-04 (-0.5376446E-04) number of electron 560.0000010 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----------------------------------------------------------------------------------------------- 0.398E-04 0.122E-04 0.124E-03 0.142E-12 -.743E-12 -.242E-11 -.533E-14 0.488E-13 -.272E-13 -.110E-05 -.277E-06 0.272E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27245 8.03289 3.66718 0.031915 -0.052980 -0.041113 5.25209 8.16308 6.18396 -0.003847 -0.016832 0.029266 5.70952 12.97744 6.44848 -0.010881 -0.023053 0.053497 5.56760 2.84458 5.66337 0.015030 0.010637 0.016254 0.12915 -0.00509 6.29355 -0.031915 0.052980 0.041113 3.14951 -0.13528 3.77676 0.003847 0.016832 -0.029266 2.83400 5.18322 4.29736 -0.015030 -0.010637 -0.016254 2.69208 11.10596 3.51224 0.010881 0.023053 -0.053497 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.90868 4.07229 0.85465 0.025904 0.063600 0.038834 1.98724 12.91765 8.56718 -0.080801 0.049626 0.014796 5.74569 0.41111 1.55677 0.071914 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-0.056739 0.064810 7.42052 3.19697 2.86276 0.010569 0.004823 0.120171 7.03080 13.05718 3.24771 -0.001325 -0.012717 -0.021180 5.73226 -0.05190 6.10676 0.021319 0.010594 -0.028207 4.45555 -0.04125 6.96710 0.028877 0.025706 0.010260 ----------------------------------------------------------------------------------- total drift: 0.000039 0.000012 0.000127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1645244681 eV energy without entropy= -677.1645244681 energy(sigma->0) = -677.16452447 d Force = 0.1560968E-01[ 0.867E-02, 0.226E-01] d Energy = 0.1646881E-01-0.859E-03 d Force =-0.3337722E+02[-0.333E+02,-0.335E+02] d Ewald =-0.3337720E+02-0.217E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9620419E-01 (-0.4313166E+01) number of electron 560.0000028 magnetization augmentation part 34.6688582 magnetization free energy = -0.667831042310E+03 energy without entropy= -0.667831042310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9097355E-01 (-0.1028032E+00) number of electron 560.0000028 magnetization augmentation part 34.6913398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 0.8858 free energy = -0.667922015863E+03 energy without entropy= -0.667922015863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5649634E-02 (-0.2489332E-02) number of electron 560.0000028 magnetization augmentation part 34.6790403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 0.9964 1.9683 free energy = -0.667916366229E+03 energy without entropy= -0.667916366229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9046986E-03 (-0.3039844E-02) number of electron 560.0000028 magnetization augmentation part 34.6666467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.1429 0.8681 0.8681 free energy = -0.667915461531E+03 energy without entropy= -0.667915461531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5092280E-03 (-0.5478383E-03) number of electron 560.0000028 magnetization augmentation part 34.6706232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.4936 0.8823 0.9524 0.9524 free energy = -0.667914952303E+03 energy without entropy= -0.667914952303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2833647E-04 (-0.2264587E-03) number of electron 560.0000028 magnetization augmentation part 34.6722687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 2.4887 1.0575 1.0575 0.9519 0.9519 free energy = -0.667914980639E+03 energy without entropy= -0.667914980639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total 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14.16868 4.20497 0.026324 -0.190082 0.067240 7.40560 3.19392 2.86333 0.018976 0.007206 0.135026 7.02903 13.05809 3.24626 0.025121 -0.020794 0.022754 5.73552 -0.04732 6.11294 0.009174 -0.012699 0.048349 4.45631 -0.04377 6.96656 -0.043373 0.040344 0.022882 ----------------------------------------------------------------------------------- total drift: -0.000006 0.000018 -0.000040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1561535095 eV energy without entropy= -677.1561535095 energy(sigma->0) = -677.15615351 d Force =-0.8577771E-02[-0.345E-01, 0.173E-01] d Energy =-0.8370959E-02-0.207E-03 d Force =-0.6615350E+02[-0.658E+02,-0.666E+02] d Ewald =-0.6615286E+02-0.643E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2155783E-01 (-0.1909726E+01) number of electron 560.0000021 magnetization augmentation part 34.6939199 magnetization free energy = -0.667893422814E+03 energy without entropy= -0.667893422814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3895701E-01 (-0.4355176E-01) number of electron 560.0000021 magnetization augmentation part 34.6865933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 0.9542 free energy = -0.667932379820E+03 energy without entropy= -0.667932379820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2423034E-02 (-0.1029853E-02) number of electron 560.0000021 magnetization augmentation part 34.6883171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 0.9970 1.9789 free energy = -0.667929956786E+03 energy without entropy= -0.667929956786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3385763E-03 (-0.1107038E-02) number of electron 560.0000022 magnetization augmentation part 34.6924235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.1087 0.8634 0.8634 free energy = -0.667929618210E+03 energy without entropy= -0.667929618210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1726793E-03 (-0.1921473E-03) number of electron 560.0000022 magnetization augmentation part 34.6910441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.4044 0.8731 0.9856 0.9856 free energy = -0.667929445531E+03 energy without entropy= -0.667929445531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5656322E-05 (-0.8254268E-04) number of electron 560.0000022 magnetization augmentation part 34.6910441 magnetization free energy = -0.667929439875E+03 energy without entropy= -0.667929439875E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8224 2 -39.1422 3 -38.4451 4 -38.8173 5 -38.8224 6 -39.1422 7 -38.8173 8 -38.4451 9 -42.6984 10 -42.7297 11 -44.1999 12 -43.1967 13 -43.8821 14 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6.90589 6.76098 0.75818 -0.092355 0.026258 -0.055032 7.59180 9.55012 0.18643 0.071716 0.004237 0.037541 0.93853 1.64975 0.75221 -0.073763 0.033438 -0.001646 0.39219 13.11160 0.71648 0.009051 0.003151 0.034630 2.50200 1.60796 0.64498 0.029430 0.088326 0.001932 1.85730 13.47086 0.53763 -0.061819 0.046087 0.029798 7.62409 1.95565 3.77933 0.014282 0.026284 0.005612 7.51355 14.16830 4.20501 0.024120 -0.100849 0.065769 7.41553 3.19595 2.86295 0.013393 0.006047 0.124800 7.03021 13.05748 3.24722 0.008428 -0.015232 -0.005214 5.73335 -0.05037 6.10883 0.017842 0.003356 -0.002624 4.45580 -0.04209 6.96692 0.004800 0.031132 0.014229 ----------------------------------------------------------------------------------- total drift: 0.000022 0.000005 0.000038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1680032731 eV energy without entropy= -677.1680032731 energy(sigma->0) = -677.16800327 d Force = 0.1079188E-01[-0.137E-02, 0.230E-01] d Energy = 0.1184976E-01-0.106E-02 d Force = 0.4393822E+02[ 0.441E+02, 0.438E+02] d Ewald = 0.4393800E+02 0.223E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9274594E-02 (-0.4818728E+00) number of electron 560.0000019 magnetization augmentation part 34.6939321 magnetization free energy = -0.667938720125E+03 energy without entropy= -0.667938720125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1003403E-01 (-0.1208499E-01) number of electron 560.0000019 magnetization augmentation part 34.6946513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 1.0113 free energy = -0.667948754159E+03 energy without entropy= -0.667948754159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7250795E-03 (-0.3508301E-03) number of electron 560.0000019 magnetization augmentation part 34.6932873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 1.0799 1.5544 free energy = -0.667948029080E+03 energy without entropy= -0.667948029080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1237880E-03 (-0.2316528E-03) number of electron 560.0000019 magnetization augmentation part 34.6931072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.8467 0.9652 0.9652 free energy = -0.667947905292E+03 energy without entropy= -0.667947905292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3665273E-04 (-0.3841626E-04) number of electron 560.0000019 magnetization augmentation part 34.6931072 magnetization free energy = -0.667947868639E+03 energy without entropy= -0.667947868639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8257 2 -39.1451 3 -38.4475 4 -38.8189 5 -38.8257 6 -39.1451 7 -38.8189 8 -38.4475 9 -42.7070 10 -42.7253 11 -44.1891 12 -43.1834 13 -43.8856 14 -43.8856 15 -43.1834 16 -44.1891 17 -97.6913 18 -98.4850 19 -98.3199 20 -98.9178 21 -98.4850 22 -97.6913 23 -98.9178 24 -98.3199 25 -97.9271 26 -97.2752 27 -97.5364 28 -96.7163 29 -97.9271 30 -97.2752 31 -96.7163 32 -97.5364 33 -77.6631 34 -78.7558 35 -77.5361 36 -78.1320 37 -77.0461 38 -78.2044 39 -77.2088 40 -77.8085 41 -78.1994 42 -78.6487 43 -78.2345 44 -78.4729 45 -77.5352 46 -78.3075 47 -77.7699 48 -78.3025 49 -79.7275 50 -78.1039 51 -79.1077 52 -78.8319 53 -78.2978 54 -78.0241 55 -77.0496 56 -79.4839 57 -78.8434 58 -79.1514 59 -78.1390 60 -78.7558 61 -77.6631 62 -78.1320 63 -77.5361 64 -78.2044 65 -77.0461 66 -77.8085 67 -77.2088 68 -78.6487 69 -78.1994 70 -78.4729 71 -78.2345 72 -78.3075 73 -77.5352 74 -78.3025 75 -77.7699 76 -79.7275 77 -78.1039 78 -78.8319 79 -79.1077 80 -78.0241 81 -78.2978 82 -79.4839 83 -77.0496 84 -79.1514 85 -78.8434 86 -78.1390 87 -42.5664 88 -43.5893 89 -41.6897 90 -42.1531 91 -42.5341 92 -41.8971 93 -42.6705 94 -42.3128 95 -41.1513 96 -41.7779 97 -41.7225 98 -41.5868 99 -40.9388 100 -43.1253 101 -40.9166 102 -42.5798 103 -42.6605 104 -42.6899 105 -41.9492 106 -42.6343 107 -42.1866 108 -41.9017 109 -42.5663 110 -43.5893 111 -41.6898 112 -42.1532 113 -41.8970 114 -42.5341 115 -42.3127 116 -42.6706 117 -41.7780 118 -41.1513 119 -41.5869 120 -41.7225 121 -43.1253 122 -40.9388 123 -42.5798 124 -40.9166 125 -42.6899 126 -42.6605 127 -42.6343 128 -41.9492 129 -42.1867 130 -41.9017 E-fermi : -3.2607 XC(G=0): -4.1970 alpha+bet : -3.3226 Fermi energy: -3.2607320920 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8797 2.00000 2 -31.8797 2.00000 3 -31.5669 2.00000 4 -31.5585 2.00000 5 -31.5584 2.00000 6 -31.5564 2.00000 7 -31.1743 2.00000 8 -31.1733 2.00000 9 -27.3520 2.00000 10 -27.3512 2.00000 11 -26.9190 2.00000 12 -26.9167 2.00000 13 -26.7002 2.00000 14 -26.7001 2.00000 15 -26.0938 2.00000 16 -26.0921 2.00000 17 -24.2680 2.00000 18 -24.2680 2.00000 19 -24.1304 2.00000 20 -24.1304 2.00000 21 -23.8707 2.00000 22 -23.8251 2.00000 23 -23.7838 2.00000 24 -23.7266 2.00000 25 -23.5351 2.00000 26 -23.5064 2.00000 27 -23.4399 2.00000 28 -23.4371 2.00000 29 -23.3865 2.00000 30 -23.3814 2.00000 31 -23.1467 2.00000 32 -23.1460 2.00000 33 -23.0820 2.00000 34 -23.0819 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283 1.2727 0.00000 284 1.3085 0.00000 285 1.6210 0.00000 286 1.6680 0.00000 287 1.9141 0.00000 288 2.2654 0.00000 289 2.3173 0.00000 290 2.4997 0.00000 291 2.5366 0.00000 292 2.5853 0.00000 293 2.5862 0.00000 294 2.6774 0.00000 295 2.7326 0.00000 296 2.8191 0.00000 297 2.9003 0.00000 298 2.9281 0.00000 299 3.0144 0.00000 300 3.0287 0.00000 301 3.0644 0.00000 302 3.1310 0.00000 303 3.1715 0.00000 304 3.1901 0.00000 305 3.2196 0.00000 306 3.2630 0.00000 307 3.2910 0.00000 308 3.2917 0.00000 309 3.3684 0.00000 310 3.4170 0.00000 311 3.4541 0.00000 312 3.4857 0.00000 313 3.5013 0.00000 314 3.5533 0.00000 315 3.5994 0.00000 316 3.6696 0.00000 317 3.7091 0.00000 318 3.7144 0.00000 319 3.7784 0.00000 320 3.7829 0.00000 321 3.7937 0.00000 322 3.8300 0.00000 323 3.9460 0.00000 324 3.9609 0.00000 325 3.9811 0.00000 326 3.9910 0.00000 327 4.0160 0.00000 328 4.0250 0.00000 329 4.0701 0.00000 330 4.1107 0.00000 331 4.1625 0.00000 332 4.1814 0.00000 333 4.1957 0.00000 334 4.2271 0.00000 335 4.2490 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0.82244 7.93931 9.16139 -0.054677 0.024773 -0.083221 2.97155 6.78406 0.01174 -0.000169 -0.072834 0.041183 7.53990 10.79468 5.78416 -0.039631 -0.008981 -0.001822 7.36704 5.08295 5.72579 0.008104 -0.007521 0.030489 1.77821 14.35714 9.90300 -0.018310 -0.003702 0.002977 2.25355 0.85597 9.67737 0.036439 0.015278 -0.067396 7.42885 10.19777 9.34793 -0.052421 -0.038419 0.014626 6.70400 5.90721 9.60409 0.054544 0.036041 0.009609 0.90701 10.89140 5.84177 -0.005034 -0.031567 0.075458 0.67497 5.09142 6.20316 0.000431 0.023524 -0.038095 2.98889 8.28146 2.94788 -0.017741 0.052217 0.044630 3.86481 3.81539 1.00108 -0.000692 -0.001596 0.062009 3.83996 12.55417 1.11207 0.016941 -0.005849 0.047923 9.51042 4.02250 1.41311 0.009662 0.130373 0.066443 8.32466 11.66398 1.41103 0.042182 0.043905 0.000144 1.47710 5.69320 1.99964 -0.061454 -0.174947 -0.143570 1.05986 11.02373 1.39011 0.053382 -0.083163 0.121110 8.79466 6.38600 1.33078 -0.050649 -0.013696 -0.046445 8.90643 9.30206 1.43622 0.075414 0.147782 -0.009891 3.95691 1.42660 1.57176 -0.047454 0.025378 -0.054185 4.57819 14.88733 1.36755 0.029792 -0.191553 0.066989 5.98054 2.64100 1.51481 0.065154 -0.043290 0.068399 6.08551 13.04702 1.84362 -0.102470 0.148569 0.053735 9.18830 5.38382 3.48454 -0.005280 -0.125525 0.115355 9.30447 10.66717 3.41061 0.046679 -0.020565 -0.071556 4.32719 3.12056 3.28693 -0.021839 0.058987 0.001976 4.20259 13.50714 3.34789 0.042279 0.000147 -0.116612 7.57916 0.08849 0.79933 0.054677 -0.024773 0.083221 5.43005 1.24374 9.94899 0.000169 0.072834 -0.041183 1.03456 2.94485 4.23493 -0.008104 0.007521 -0.030489 0.86170 13.28872 4.17656 0.039631 0.008981 0.001822 6.14806 7.17183 0.28336 -0.036439 -0.015278 0.067396 6.62339 9.72626 0.05773 0.018310 0.003702 -0.002977 1.69760 2.12059 0.35663 -0.054544 -0.036041 -0.009609 0.97276 13.88563 0.61280 0.052421 0.038419 -0.014626 7.72664 2.93638 3.75756 -0.000431 -0.023524 0.038095 7.49459 13.19200 4.11895 0.005034 0.031567 -0.075458 5.41271 -0.25366 7.01285 0.017741 -0.052217 -0.044630 0.07971 7.96064 8.48307 0.007812 -0.016976 0.034083 0.54377 8.52023 9.88846 0.001500 0.096260 -0.042383 2.55590 7.05014 0.85960 -0.032586 -0.034686 0.020743 2.69228 7.47508 -0.61451 0.071270 -0.055637 -0.015727 6.93512 10.48427 5.05964 -0.002373 -0.050916 0.017695 6.77567 5.49816 5.02278 0.001048 0.001778 -0.009548 7.74474 10.04500 6.38690 0.000882 0.020124 0.021232 7.68080 5.84525 6.27696 0.007773 0.013761 0.022407 2.13312 15.29840 9.78205 0.108271 0.110365 0.101214 3.07638 1.22148 9.30058 -0.015236 0.032998 0.080808 0.80575 14.53221 9.77397 -0.017218 -0.014832 -0.031316 1.49945 1.27012 9.20300 0.049157 -0.019363 0.033696 8.00975 10.97545 9.24233 0.011014 0.012178 -0.037093 7.46243 6.38138 9.20946 0.070356 -0.030597 -0.003894 6.54561 10.61505 9.41854 0.060932 -0.049635 -0.026512 5.89806 6.41824 9.31498 -0.051975 -0.059489 -0.017166 0.88850 9.91622 5.75489 -0.021061 0.043488 -0.062342 0.77645 6.07148 6.18047 -0.011726 -0.028649 0.001881 1.37182 11.02584 6.71400 0.017382 0.010230 0.049666 0.99038 4.83269 7.09600 0.021492 -0.029642 -0.023676 2.66705 8.07675 3.85008 -0.009286 0.006639 -0.029865 3.94551 8.07025 2.99378 0.013789 -0.032322 -0.017506 8.32190 0.06716 1.47765 -0.007812 0.016976 -0.034083 7.85783 -0.49243 0.07227 -0.001500 -0.096260 0.042383 5.84570 0.97766 9.10112 0.032586 0.034686 -0.020743 5.70932 0.55272 10.57524 -0.071270 0.055637 0.015727 1.62593 2.52964 4.93794 -0.001048 -0.001778 0.009548 1.46648 13.59913 4.90109 0.002373 0.050916 -0.017695 0.72080 2.18255 3.68376 -0.007773 -0.013761 -0.022407 0.65687 14.03840 3.57383 -0.000882 -0.020124 -0.021232 5.32522 6.80632 0.66014 0.015236 -0.032998 -0.080808 6.26848 8.78500 0.17868 -0.108271 -0.110365 -0.101214 6.90215 6.75768 0.75773 -0.049157 0.019363 -0.033696 7.59585 9.55119 0.18676 0.017218 0.014832 0.031316 0.93917 1.64642 0.75127 -0.070356 0.030597 0.003894 0.39185 13.10795 0.71840 -0.011014 -0.012178 0.037093 2.50354 1.60956 0.64574 0.051975 0.059489 0.017166 1.85599 13.46835 0.54219 -0.060932 0.049635 0.026512 7.62515 1.95632 3.78025 0.011726 0.028649 -0.001881 7.51310 14.16718 4.20583 0.021061 -0.043488 0.062342 7.41122 3.19511 2.86472 -0.021492 0.029642 0.023676 7.02978 13.05756 3.24672 -0.017382 -0.010230 -0.049666 5.73455 -0.04895 6.11065 0.009286 -0.006639 0.029865 4.45609 -0.04245 6.96694 -0.013789 0.032322 0.017506 ----------------------------------------------------------------------------------- total drift: 0.000006 0.000013 0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1890888679 eV energy without entropy= -677.1890888679 energy(sigma->0) = -677.18908887 d Force = 0.2166162E-01[ 0.156E-01, 0.277E-01] d Energy = 0.2108559E-01 0.576E-03 d Force =-0.3619308E+02[-0.362E+02,-0.362E+02] d Ewald =-0.3619319E+02 0.117E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021086 1 .order -0.021662 -0.027713 -0.015610 (g-gl).g = 0.827E-01 g.g = 0.102E+00 gl.gl = 0.172E+00 g(Force) = 0.102E+00 g(Stress)= 0.000E+00 ortho = 0.482E-02 gamma = 0.48209 trial = 0.26586 opt step = 0.60875 (harmonic = 0.60875) maximal distance =0.02477057 next E = -677.199731 (d E = -0.03173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8371236E-02 (-0.8017376E+00) number of electron 560.0000015 magnetization augmentation part 34.6978282 magnetization free energy = -0.667939534055E+03 energy without entropy= -0.667939534055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1693567E-01 (-0.2015118E-01) number of electron 560.0000015 magnetization augmentation part 34.6992690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 1.0101 free energy = -0.667956469722E+03 energy without entropy= -0.667956469722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1179177E-02 (-0.5624014E-03) number of electron 560.0000015 magnetization augmentation part 34.6972215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 1.0653 1.5939 free energy = -0.667955290544E+03 energy without entropy= -0.667955290544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1763910E-03 (-0.3835829E-03) number of electron 560.0000015 magnetization augmentation part 34.6968781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 1.8600 0.9724 0.9724 free energy = -0.667955114154E+03 energy without entropy= -0.667955114154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5016875E-04 (-0.6791962E-04) number of electron 560.0000015 magnetization augmentation part 34.6968781 magnetization free energy = -0.667955063985E+03 energy without entropy= -0.667955063985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8288 2 -39.1489 3 -38.4502 4 -38.8183 5 -38.8288 6 -39.1489 7 -38.8183 8 -38.4502 9 -42.7160 10 -42.7169 11 -44.1739 12 -43.1664 13 -43.8891 14 -43.8891 15 -43.1664 16 -44.1739 17 -97.6962 18 -98.4829 19 -98.3127 20 -98.9195 21 -98.4829 22 -97.6963 23 -98.9196 24 -98.3127 25 -97.9251 26 -97.2726 27 -97.5347 28 -96.7297 29 -97.9251 30 -97.2726 31 -96.7297 32 -97.5347 33 -77.6599 34 -78.7634 35 -77.5330 36 -78.1204 37 -77.0589 38 -78.1679 39 -77.2097 40 -77.8357 41 -78.2143 42 -78.6407 43 -78.1931 44 -78.4564 45 -77.5453 46 -78.3174 47 -77.7792 48 -78.3259 49 -79.7322 50 -78.1165 51 -79.1130 52 -78.8094 53 -78.2839 54 -78.0436 55 -77.0455 56 -79.4772 57 -78.8398 58 -79.1449 59 -78.1422 60 -78.7634 61 -77.6599 62 -78.1204 63 -77.5330 64 -78.1679 65 -77.0589 66 -77.8357 67 -77.2097 68 -78.6407 69 -78.2143 70 -78.4565 71 -78.1931 72 -78.3174 73 -77.5453 74 -78.3259 75 -77.7792 76 -79.7322 77 -78.1165 78 -78.8094 79 -79.1130 80 -78.0436 81 -78.2839 82 -79.4772 83 -77.0455 84 -79.1449 85 -78.8397 86 -78.1422 87 -42.5889 88 -43.6353 89 -41.6971 90 -42.1544 91 -42.5550 92 -41.8147 93 -42.6886 94 -42.2572 95 -41.1199 96 -41.7493 97 -41.6950 98 -41.6227 99 -40.9428 100 -43.1209 101 -40.9132 102 -42.5840 103 -42.6783 104 -42.6874 105 -41.9545 106 -42.6603 107 -42.1778 108 -41.9123 109 -42.5888 110 -43.6352 111 -41.6971 112 -42.1544 113 -41.8146 114 -42.5550 115 -42.2572 116 -42.6887 117 -41.7493 118 -41.1198 119 -41.6228 120 -41.6950 121 -43.1209 122 -40.9428 123 -42.5840 124 -40.9131 125 -42.6874 126 -42.6783 127 -42.6603 128 -41.9544 129 -42.1779 130 -41.9124 E-fermi : -3.2589 XC(G=0): -4.1924 alpha+bet : -3.3226 Fermi energy: -3.2589023462 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8836 2.00000 2 -31.8836 2.00000 3 -31.5664 2.00000 4 -31.5616 2.00000 5 -31.5615 2.00000 6 -31.5559 2.00000 7 -31.1773 2.00000 8 -31.1762 2.00000 9 -27.3527 2.00000 10 -27.3519 2.00000 11 -26.9177 2.00000 12 -26.9153 2.00000 13 -26.7105 2.00000 14 -26.7103 2.00000 15 -26.1000 2.00000 16 -26.0983 2.00000 17 -24.2967 2.00000 18 -24.2967 2.00000 19 -24.1278 2.00000 20 -24.1277 2.00000 21 -23.8736 2.00000 22 -23.8317 2.00000 23 -23.7975 2.00000 24 -23.7422 2.00000 25 -23.5423 2.00000 26 -23.5152 2.00000 27 -23.3976 2.00000 28 -23.3886 2.00000 29 -23.3768 2.00000 30 -23.3651 2.00000 31 -23.1756 2.00000 32 -23.1747 2.00000 33 -23.0647 2.00000 34 -23.0645 2.00000 35 -22.9904 2.00000 36 -22.9885 2.00000 37 -22.8797 2.00000 38 -22.8794 2.00000 39 -22.8366 2.00000 40 -22.8365 2.00000 41 -22.7769 2.00000 42 -22.7736 2.00000 43 -22.7590 2.00000 44 -22.7573 2.00000 45 -22.6545 2.00000 46 -22.6539 2.00000 47 -22.5209 2.00000 48 -22.5206 2.00000 49 -22.4906 2.00000 50 -22.4904 2.00000 51 -22.4028 2.00000 52 -22.4021 2.00000 53 -22.3512 2.00000 54 -22.3504 2.00000 55 -21.9791 2.00000 56 -21.9784 2.00000 57 -21.9281 2.00000 58 -21.9263 2.00000 59 -21.8234 2.00000 60 -21.8231 2.00000 61 -21.7090 2.00000 62 -21.7086 2.00000 63 -17.5746 2.00000 64 -17.5739 2.00000 65 -17.2070 2.00000 66 -17.2063 2.00000 67 -16.8607 2.00000 68 -16.8604 2.00000 69 -16.4221 2.00000 70 -16.4186 2.00000 71 -15.4551 2.00000 72 -15.4538 2.00000 73 -15.3631 2.00000 74 -15.3629 2.00000 75 -15.3307 2.00000 76 -15.3295 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-10.3940 2.00000 126 -10.3817 2.00000 127 -10.3253 2.00000 128 -10.2428 2.00000 129 -10.2074 2.00000 130 -10.1458 2.00000 131 -10.0587 2.00000 132 -10.0501 2.00000 133 -9.9673 2.00000 134 -9.9598 2.00000 135 -9.8287 2.00000 136 -9.7763 2.00000 137 -9.6380 2.00000 138 -9.5430 2.00000 139 -9.5380 2.00000 140 -9.5360 2.00000 141 -9.4477 2.00000 142 -9.4293 2.00000 143 -9.4221 2.00000 144 -9.4115 2.00000 145 -9.3594 2.00000 146 -9.3101 2.00000 147 -9.1832 2.00000 148 -9.1794 2.00000 149 -9.1332 2.00000 150 -8.9928 2.00000 151 -8.9901 2.00000 152 -8.9295 2.00000 153 -8.9178 2.00000 154 -8.8191 2.00000 155 -8.7013 2.00000 156 -8.5594 2.00000 157 -8.4961 2.00000 158 -8.4155 2.00000 159 -8.3352 2.00000 160 -8.2942 2.00000 161 -8.2868 2.00000 162 -8.1997 2.00000 163 -7.9428 2.00000 164 -7.9388 2.00000 165 -7.6528 2.00000 166 -7.6348 2.00000 167 -7.3542 2.00000 168 -7.3402 2.00000 169 -7.3205 2.00000 170 -7.2937 2.00000 171 -7.2338 2.00000 172 -7.2181 2.00000 173 -7.1157 2.00000 174 -7.0834 2.00000 175 -7.0590 2.00000 176 -7.0532 2.00000 177 -6.9424 2.00000 178 -6.9220 2.00000 179 -6.8896 2.00000 180 -6.8837 2.00000 181 -6.8689 2.00000 182 -6.8503 2.00000 183 -6.7930 2.00000 184 -6.7860 2.00000 185 -6.7402 2.00000 186 -6.6962 2.00000 187 -6.6830 2.00000 188 -6.6751 2.00000 189 -6.6046 2.00000 190 -6.5931 2.00000 191 -6.5728 2.00000 192 -6.5613 2.00000 193 -6.5404 2.00000 194 -6.5344 2.00000 195 -6.5240 2.00000 196 -6.4759 2.00000 197 -6.4696 2.00000 198 -6.3694 2.00000 199 -6.3381 2.00000 200 -6.3224 2.00000 201 -6.3146 2.00000 202 -6.2850 2.00000 203 -6.2732 2.00000 204 -6.2658 2.00000 205 -6.2409 2.00000 206 -6.2096 2.00000 207 -6.1717 2.00000 208 -6.1610 2.00000 209 -6.1163 2.00000 210 -6.0938 2.00000 211 -6.0635 2.00000 212 -6.0321 2.00000 213 -6.0112 2.00000 214 -5.9783 2.00000 215 -5.9402 2.00000 216 -5.8892 2.00000 217 -5.8417 2.00000 218 -5.7922 2.00000 219 -5.7515 2.00000 220 -5.7326 2.00000 221 -5.7000 2.00000 222 -5.6634 2.00000 223 -5.6620 2.00000 224 -5.6502 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0.350E+01 0.112E+01 0.657E+01 -.150E-04 -.674E-03 0.880E-03 -.238E+02 -.990E+01 0.226E+02 0.266E+02 0.115E+02 -.298E+02 -.285E+01 -.161E+01 0.730E+01 -.137E-02 0.222E-03 0.111E-02 0.738E+02 -.104E+02 -.721E+02 -.818E+02 0.121E+02 0.719E+02 0.797E+01 -.170E+01 0.166E+00 -.977E-03 0.117E-02 0.110E-02 ----------------------------------------------------------------------------------------------- 0.913E-06 0.336E-04 -.479E-04 0.455E-12 -.380E-12 0.426E-12 -.178E-14 0.617E-13 0.151E-13 -.846E-06 -.138E-05 0.148E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27263 8.03594 3.66354 0.029049 -0.043116 -0.031104 5.24765 8.16182 6.18495 -0.004266 -0.020787 0.019868 5.70629 12.97742 6.44438 -0.019832 -0.020573 0.040840 5.56713 2.83967 5.66712 0.025756 0.011301 0.020718 0.12897 -0.00814 6.29719 -0.029049 0.043116 0.031104 3.15395 -0.13402 3.77577 0.004266 0.020787 -0.019868 2.83448 5.18813 4.29361 -0.025756 -0.011301 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0.028309 0.023358 0.93999 1.64211 0.75005 -0.065281 0.026446 0.010598 0.39141 13.10324 0.72087 -0.035683 -0.032431 0.040993 2.50553 1.61161 0.64672 0.080943 0.022542 0.036638 1.85430 13.46511 0.54807 -0.058863 0.053684 0.022379 7.62652 1.95718 3.78143 0.008407 0.032240 -0.011499 7.51251 14.16573 4.20690 0.017110 0.030961 0.058454 7.40566 3.19403 2.86700 -0.068229 0.060062 -0.107616 7.02923 13.05767 3.24608 -0.050767 -0.003659 -0.107371 5.73611 -0.04712 6.11300 -0.001287 -0.019747 0.071599 4.45647 -0.04291 6.96697 -0.037504 0.033822 0.021621 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000032 -0.000033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1996974715 eV energy without entropy= -677.1996974715 energy(sigma->0) = -677.19969747 d Force = 0.1097495E-01[ 0.182E-02, 0.201E-01] d Energy = 0.1060860E-01 0.366E-03 d Force =-0.4657884E+02[-0.465E+02,-0.466E+02] d Ewald =-0.4657908E+02 0.246E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1046929E-01 (-0.5035200E+00) number of electron 560.0000020 magnetization augmentation part 34.7032983 magnetization free energy = -0.667965583448E+03 energy without entropy= -0.667965583448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1105721E-01 (-0.1282427E-01) number of electron 560.0000020 magnetization augmentation part 34.7020988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 0.9653 free energy = -0.667976640663E+03 energy without entropy= -0.667976640663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7312389E-03 (-0.3636570E-03) number of electron 560.0000020 magnetization augmentation part 34.7020690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 1.0101 1.7571 free energy = -0.667975909424E+03 energy without entropy= -0.667975909424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4250342E-04 (-0.3381592E-03) number of electron 560.0000020 magnetization augmentation part 34.7026976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.9729 0.9088 0.9088 free energy = -0.667975866920E+03 energy without entropy= -0.667975866920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5811793E-04 (-0.6011808E-04) number of electron 560.0000020 magnetization augmentation part 34.7026976 magnetization free energy = -0.667975808802E+03 energy without entropy= -0.667975808802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8261 2 -39.1459 3 -38.4440 4 -38.8166 5 -38.8261 6 -39.1459 7 -38.8166 8 -38.4440 9 -42.7191 10 -42.7080 11 -44.1694 12 -43.1704 13 -43.8941 14 -43.8941 15 -43.1704 16 -44.1694 17 -97.6954 18 -98.4848 19 -98.3004 20 -98.9229 21 -98.4848 22 -97.6954 23 -98.9229 24 -98.3004 25 -97.9214 26 -97.2664 27 -97.5337 28 -96.7274 29 -97.9214 30 -97.2664 31 -96.7274 32 -97.5337 33 -77.6449 34 -78.7599 35 -77.5412 36 -78.1215 37 -77.0533 38 -78.1843 39 -77.2050 40 -77.8180 41 -78.2118 42 -78.6484 43 -78.1952 44 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-42.6953 126 -42.6774 127 -42.6381 128 -41.9484 129 -42.1932 130 -41.9061 E-fermi : -3.2544 XC(G=0): -4.1855 alpha+bet : -3.3226 Fermi energy: -3.2544459573 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8807 2.00000 2 -31.8807 2.00000 3 -31.5648 2.00000 4 -31.5589 2.00000 5 -31.5588 2.00000 6 -31.5544 2.00000 7 -31.1715 2.00000 8 -31.1704 2.00000 9 -27.3527 2.00000 10 -27.3519 2.00000 11 -26.9194 2.00000 12 -26.9171 2.00000 13 -26.7251 2.00000 14 -26.7249 2.00000 15 -26.1108 2.00000 16 -26.1091 2.00000 17 -24.2997 2.00000 18 -24.2996 2.00000 19 -24.1138 2.00000 20 -24.1138 2.00000 21 -23.8672 2.00000 22 -23.8255 2.00000 23 -23.7938 2.00000 24 -23.7391 2.00000 25 -23.5371 2.00000 26 -23.5104 2.00000 27 -23.3965 2.00000 28 -23.3894 2.00000 29 -23.3662 2.00000 30 -23.3568 2.00000 31 -23.1653 2.00000 32 -23.1646 2.00000 33 -23.0639 2.00000 34 -23.0636 2.00000 35 -22.9984 2.00000 36 -22.9970 2.00000 37 -22.8844 2.00000 38 -22.8841 2.00000 39 -22.8466 2.00000 40 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0.110E-02 0.164E-02 ----------------------------------------------------------------------------------------------- 0.914E-05 0.579E-04 -.585E-04 0.114E-12 -.256E-12 -.310E-11 -.888E-15 -.464E-13 -.391E-13 -.147E-05 -.151E-05 0.134E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.27313 8.03611 3.66202 0.027641 -0.039308 -0.035769 5.24633 8.16116 6.18556 -0.003340 -0.017590 0.016641 5.70513 12.97710 6.44387 -0.025813 -0.024441 0.034722 5.56733 2.83847 5.66846 0.023896 0.011861 0.019761 0.12847 -0.00831 6.29871 -0.027641 0.039308 0.035769 3.15527 -0.13336 3.77516 0.003340 0.017590 -0.016641 2.83428 5.18933 4.29227 -0.023896 -0.011861 -0.019761 2.69647 11.10630 3.51686 0.025813 0.024441 -0.034722 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.90633 4.07088 0.85733 -0.007401 0.057523 0.050087 1.97329 12.91242 8.56236 -0.031095 0.065635 0.043307 5.75109 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0.011310 7.53880 10.79218 5.78508 0.008620 0.064775 0.002448 7.36784 5.07644 5.73150 -0.115306 0.230572 -0.061922 1.77119 14.35428 9.90316 -0.052539 0.111523 -0.015850 2.25217 0.84972 9.67907 0.150138 0.031544 -0.057024 7.43189 10.20414 9.34132 0.012352 -0.041254 -0.004574 6.70374 5.90955 9.60007 0.058945 -0.023418 0.036916 0.90858 10.89092 5.84546 -0.053154 0.082275 0.010907 0.67713 5.09031 6.20449 -0.029634 -0.001312 -0.129711 2.98881 8.28309 2.94508 -0.010749 0.032610 0.052805 3.86179 3.81323 1.01088 0.025641 0.029819 0.040483 3.84121 12.55507 1.10733 -0.030008 -0.007866 0.025125 9.50874 4.02662 1.41622 -0.084270 0.060323 0.057149 8.32952 11.66691 1.41806 0.083286 0.040007 0.028921 1.47645 5.68652 1.99753 -0.054167 -0.088808 -0.067307 1.06754 11.03381 1.40038 0.101383 -0.055334 0.102783 8.79870 6.39139 1.33317 -0.099697 0.004566 -0.017246 8.92264 9.30767 1.43431 0.048922 0.130754 -0.006871 3.95688 1.42501 1.57027 -0.010868 0.057496 -0.004104 4.58119 14.88461 1.36687 0.003450 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8.07378 3.84520 -0.014383 0.012394 -0.026948 3.94526 8.07069 2.99350 0.005565 -0.026044 -0.022970 8.32055 0.07199 1.47956 0.092271 0.008884 0.040119 7.85560 -0.51907 0.09182 0.031651 -0.149395 -0.019428 5.84817 0.99302 9.10357 0.029512 0.038114 -0.019796 5.69696 0.57113 10.57806 -0.079617 0.083475 -0.007964 1.62994 2.53071 4.93590 -0.145064 0.109793 -0.148617 1.46715 13.60222 4.89782 0.039300 0.070791 0.026895 0.72220 2.18320 3.67807 0.025046 0.102505 0.050257 0.65793 14.03770 3.57089 -0.008592 0.021432 -0.052638 5.31840 6.81888 0.64969 0.053342 -0.019005 -0.105028 6.27407 8.78302 0.17215 -0.043817 0.012031 -0.093172 6.89377 6.75039 0.75663 0.002648 0.018811 -0.006456 7.60438 9.55390 0.18774 -0.049786 0.019100 0.022684 0.93989 1.63920 0.74927 -0.061708 0.018147 0.018895 0.39070 13.09939 0.72315 -0.006861 0.014488 0.035780 2.50788 1.61338 0.64785 0.046508 0.025366 0.035201 1.85240 13.46329 0.55268 0.003166 0.029658 0.015895 7.62762 1.95817 3.78219 0.005086 -0.008889 -0.010902 7.51226 14.16499 4.20832 0.012097 0.041291 0.049730 7.40079 3.19388 2.86754 -0.049243 0.043470 -0.053931 7.02828 13.05770 3.24444 -0.044485 0.011424 -0.092215 5.73726 -0.04598 6.11553 0.014383 -0.012394 0.026948 4.45634 -0.04289 6.96723 -0.005565 0.026044 0.022970 ----------------------------------------------------------------------------------- total drift: 0.000008 0.000056 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2221644215 eV energy without entropy= -677.2221644215 energy(sigma->0) = -677.22216442 d Force = 0.2265116E-01[ 0.187E-01, 0.266E-01] d Energy = 0.2246695E-01 0.184E-03 d Force =-0.4796675E+02[-0.479E+02,-0.480E+02] d Ewald =-0.4796672E+02-0.306E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022467 1 .order -0.022651 -0.026600 -0.018702 (g-gl).g = 0.116E+00 g.g = 0.113E+00 gl.gl = 0.102E+00 g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho = 0.530E-02 gamma = 1.13569 trial = 0.22427 opt step = 0.75529 (harmonic = 0.75529) maximal distance =0.04274061 next E = -677.244489 (d E = -0.04479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4084661E-01 (-0.2828262E+01) number of electron 560.0000044 magnetization augmentation part 34.7177058 magnetization free energy = -0.667935020309E+03 energy without entropy= -0.667935020309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6246281E-01 (-0.7259326E-01) number of electron 560.0000044 magnetization augmentation part 34.7173168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 free energy = -0.667997483118E+03 energy without entropy= -0.667997483118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4244709E-02 (-0.2093348E-02) number of electron 560.0000044 magnetization augmentation part 34.7146918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 1.0139 1.7369 free energy = -0.667993238410E+03 energy without entropy= -0.667993238410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4883120E-03 (-0.1864123E-02) number of electron 560.0000044 magnetization augmentation part 34.7152688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 1.9584 0.9090 0.9090 free energy = -0.667992750098E+03 energy without entropy= -0.667992750098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3474872E-03 (-0.3207193E-03) number of electron 560.0000044 magnetization augmentation part 34.7154022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4130 1.0348 1.0348 0.8506 free energy = -0.667992402610E+03 energy without entropy= -0.667992402610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6110614E-04 (-0.1146125E-03) number of electron 560.0000044 magnetization augmentation part 34.7148666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.5114 1.0863 1.0863 0.8728 0.8728 free energy = -0.667992463717E+03 energy without entropy= -0.667992463717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1527549E-04 (-0.6885013E-05) number of electron 560.0000044 magnetization augmentation part 34.7148666 magnetization free energy = -0.667992478992E+03 energy without entropy= -0.667992478992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8157 2 -39.1345 3 -38.4234 4 -38.8122 5 -38.8157 6 -39.1346 7 -38.8122 8 -38.4234 9 -42.7254 10 -42.6879 11 -44.1632 12 -43.1847 13 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-9.25045 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 101223.80353100945.11925************ -446.76003 -60.03732 703.17111 Hartree110372.67637110183.49004************ -206.10262 -68.30919 466.50540 E(xc) -2505.95415 -2506.63341 -2506.83699 -0.42835 -1.42298 2.83095 Local ************************206533.49149 618.66360 87.55367 -1096.56684 n-local -672.23913 -677.38286 -679.77976 -3.66046 7.38769 -4.17710 augment 154.74238 157.46811 161.51392 2.11635 1.47967 -3.56225 Kinetic 10199.21519 10246.92740 10262.24573 39.63452 35.34637 -70.42948 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.10436 -9.79223 -7.87895 -0.60380 0.16694 0.54591 ------------------------------------------------------------------------------------- Total 5.17771 3.44437 -5.78644 2.85920 2.16486 -1.68231 in kB 2.33959 1.55637 -2.61465 1.29195 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0.040657 -0.006336 7.61221 9.55704 0.18908 -0.040357 -0.002741 0.022432 0.93966 1.63230 0.74741 -0.052345 -0.001151 0.038333 0.38902 13.09028 0.72854 0.060602 0.124275 0.023838 2.51345 1.61757 0.65052 -0.036740 0.031817 0.031013 1.84792 13.45897 0.56360 0.151755 -0.027810 0.001563 7.63024 1.96052 3.78398 -0.002291 -0.107362 -0.008968 7.51167 14.16323 4.21168 0.000231 0.065048 0.029438 7.38927 3.19352 2.86880 -0.002704 0.004450 0.073339 7.02601 13.05779 3.24055 -0.029364 0.046893 -0.054656 5.73996 -0.04327 6.12150 0.051736 0.005467 -0.078809 4.45603 -0.04283 6.96783 0.068486 0.008091 0.026020 ----------------------------------------------------------------------------------- total drift: 0.000025 0.000084 -0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2429337923 eV energy without entropy= -677.2429337923 energy(sigma->0) = -677.24293379 d Force = 0.2018502E-01[-0.391E-02, 0.443E-01] d Energy = 0.2076937E-01-0.584E-03 d Force =-0.1133621E+03[-0.113E+03,-0.114E+03] d Ewald =-0.1133615E+03-0.565E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5991204E-02 (-0.5073258E+00) number of electron 560.0000058 magnetization augmentation part 34.7170316 magnetization free energy = -0.667998454921E+03 energy without entropy= -0.667998454921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1087531E-01 (-0.1256578E-01) number of electron 560.0000058 magnetization augmentation part 34.7178303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 0.8681 free energy = -0.668009330232E+03 energy without entropy= -0.668009330232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6514593E-03 (-0.3345092E-03) number of electron 560.0000058 magnetization augmentation part 34.7168771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 1.0761 1.4015 free energy = -0.668008678773E+03 energy without entropy= -0.668008678773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1685696E-03 (-0.3140217E-03) number of electron 560.0000058 magnetization augmentation part 34.7165781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 1.8364 0.8977 0.8977 free energy = -0.668008510204E+03 energy without entropy= -0.668008510204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2899301E-04 (-0.4818734E-04) number of electron 560.0000058 magnetization augmentation part 34.7165781 magnetization free energy = -0.668008481211E+03 energy without entropy= -0.668008481211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8149 2 -39.1284 3 -38.4166 4 -38.8104 5 -38.8149 6 -39.1284 7 -38.8104 8 -38.4166 9 -42.7186 10 -42.6879 11 -44.1544 12 -43.1964 13 -43.9017 14 -43.9017 15 -43.1964 16 -44.1544 17 -97.6967 18 -98.4910 19 -98.2720 20 -98.9295 21 -98.4910 22 -97.6967 23 -98.9295 24 -98.2720 25 -97.9128 26 -97.2505 27 -97.5288 28 -96.7091 29 -97.9128 30 -97.2505 31 -96.7091 32 -97.5288 33 -77.6207 34 -78.7440 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0.004460 0.003495 7.63131 1.96068 3.78466 0.001211 -0.069167 -0.008543 7.51143 14.16300 4.21331 -0.004082 -0.000550 0.016784 7.38444 3.19340 2.86988 0.006381 0.000956 0.090973 7.02484 13.05819 3.23851 -0.012572 0.056705 -0.025430 5.74149 -0.04210 6.12339 0.043218 -0.000955 -0.062123 4.45643 -0.04275 6.96828 0.046003 0.013700 0.023292 ----------------------------------------------------------------------------------- total drift: 0.000018 0.000079 -0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2607974246 eV energy without entropy= -677.2607974246 energy(sigma->0) = -677.26079742 d Force = 0.1791711E-01[ 0.152E-01, 0.206E-01] d Energy = 0.1786363E-01 0.535E-04 d Force =-0.4396276E+02[-0.439E+02,-0.440E+02] d Ewald =-0.4396278E+02 0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017864 1 .order -0.017917 -0.020595 -0.015239 (g-gl).g = 0.157E+00 g.g = 0.140E+00 gl.gl = 0.113E+00 g(Force) = 0.140E+00 g(Stress)= 0.000E+00 ortho =-0.737E-02 gamma = 1.39827 trial = 0.15852 opt step = 0.60954 (harmonic = 0.60954) maximal distance =0.04716731 next E = -677.282531 (d E = -0.03960) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6986299E-01 (-0.4095902E+01) number of electron 560.0000054 magnetization augmentation part 34.7216138 magnetization free energy = -0.667938647217E+03 energy without entropy= -0.667938647217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8948559E-01 (-0.1034903E+00) number of electron 560.0000054 magnetization augmentation part 34.7278515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 0.8714 free energy = -0.668028132804E+03 energy without entropy= -0.668028132804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5497393E-02 (-0.2818081E-02) number of electron 560.0000054 magnetization augmentation part 34.7215373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 1.0828 1.3774 free energy = -0.668022635411E+03 energy without entropy= -0.668022635411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1485224E-02 (-0.2625263E-02) number of electron 560.0000054 magnetization augmentation part 34.7187595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 1.7902 0.9019 0.9019 free energy = -0.668021150188E+03 energy without entropy= -0.668021150188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3557123E-03 (-0.3994846E-03) number of electron 560.0000054 magnetization augmentation part 34.7195342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.3682 0.9994 0.9994 0.8697 free energy = -0.668020794475E+03 energy without entropy= -0.668020794475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6549049E-04 (-0.1573999E-03) number of electron 560.0000054 magnetization augmentation part 34.7194047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 2.3967 1.0165 1.0165 0.9420 0.9420 free energy = -0.668020859966E+03 energy without entropy= -0.668020859966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3976715E-04 (-0.1372171E-04) number of electron 560.0000054 magnetization augmentation part 34.7194047 magnetization free energy = -0.668020899733E+03 energy without entropy= -0.668020899733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251622 Edisp (eV): -9.25756 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 101412.22638101106.14865************ -434.95108 -51.77104 721.37005 Hartree110547.56776110341.01582************ -197.64695 -69.67043 469.22072 E(xc) -2505.97495 -2506.68404 -2507.00768 -0.40672 -1.39135 2.88138 Local ************************206872.39546 598.69736 82.84146 -1114.35281 n-local -672.04229 -677.61363 -679.83316 -3.81011 7.73640 -3.75884 augment 154.68855 157.34259 161.83690 2.09501 1.34527 -3.75194 Kinetic 10196.77380 10245.81579 10267.22081 39.49538 32.81347 -73.33249 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.07160 -9.78824 -7.89522 -0.60679 0.17040 0.55067 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2784631128 eV energy without entropy= -677.2784631128 energy(sigma->0) = -677.27846311 d Force = 0.1796713E-01[-0.743E-02, 0.434E-01] d Energy = 0.1766569E-01 0.301E-03 d Force =-0.1245848E+03[-0.124E+03,-0.125E+03] d Ewald =-0.1245848E+03-0.388E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8808262E-03 (-0.9943924E+00) number of electron 560.0000034 magnetization augmentation part 34.7134707 magnetization free energy = -0.668019979140E+03 energy without entropy= -0.668019979140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2226559E-01 (-0.2546749E-01) number of electron 560.0000034 magnetization augmentation part 34.7205203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 0.9219 free energy = -0.668042244734E+03 energy without entropy= -0.668042244734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1467657E-02 (-0.6790098E-03) number of electron 560.0000034 magnetization augmentation part 34.7161373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 1.0529 1.7390 free energy = -0.668040777077E+03 energy without entropy= -0.668040777077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1607402E-03 (-0.7050462E-03) number of electron 560.0000034 magnetization augmentation part 34.7126859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 1.9427 0.9207 0.9207 free energy = -0.668040616337E+03 energy without entropy= -0.668040616337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9163818E-04 (-0.1292137E-03) number of electron 560.0000034 magnetization augmentation part 34.7137887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.4834 1.0209 1.0209 0.8688 free energy = -0.668040524699E+03 energy without entropy= -0.668040524699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) 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0.029435 -0.013641 3.94375 8.06983 2.99037 0.025874 -0.031965 -0.011759 8.32676 0.08823 1.49062 -0.026519 0.001004 -0.099374 7.84921 -0.61203 0.15850 0.004488 -0.060813 0.058811 5.85809 1.04565 9.11064 0.014450 0.021981 -0.005767 5.65023 0.63778 10.58618 -0.049691 0.058775 -0.000069 1.63000 2.54317 4.91675 0.072550 -0.092096 0.108817 1.47252 13.61817 4.88955 -0.042077 -0.005389 -0.046143 0.72877 2.19360 3.66417 -0.021820 -0.092266 -0.049945 0.66086 14.03607 3.55745 0.006525 -0.057568 -0.001165 5.29505 6.85347 0.60929 -0.022571 -0.092864 -0.052873 6.29032 8.78086 0.14350 0.045259 0.002328 0.002576 6.86679 6.73015 0.75246 -0.011915 0.067457 0.006080 7.62804 9.56280 0.19313 0.016174 -0.084330 0.018000 0.93812 1.61814 0.74492 0.091262 0.063257 0.001079 0.38716 13.07570 0.74160 -0.051983 0.021636 0.040511 2.52221 1.62830 0.65773 -0.130737 0.010854 0.027430 1.84351 13.44970 0.58728 -0.047601 0.087741 0.004329 7.63591 1.96181 3.78738 0.010344 0.068624 -0.010974 7.51022 14.15980 4.21983 -0.014549 -0.139655 -0.019197 7.36474 3.19279 2.87613 0.003265 0.010320 0.065797 7.02040 13.06084 3.23070 0.027849 0.079746 0.031400 5.74805 -0.03747 6.13109 0.003925 -0.029435 0.013641 4.45786 -0.04203 6.97035 -0.025874 0.031965 0.011759 ----------------------------------------------------------------------------------- total drift: -0.000021 0.000030 0.000018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3022544196 eV energy without entropy= -677.3022544196 energy(sigma->0) = -677.30225442 d Force = 0.2370705E-01[ 0.165E-01, 0.309E-01] d Energy = 0.2379131E-01-0.843E-04 d Force =-0.5067758E+02[-0.506E+02,-0.507E+02] d Ewald =-0.5067774E+02 0.160E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023791 1 .order -0.023707 -0.030874 -0.016540 (g-gl).g = 0.118E+00 g.g = 0.138E+00 gl.gl = 0.140E+00 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho =-0.165E-01 gamma = 0.83805 trial = 0.24872 opt step = 0.53574 (harmonic = 0.53574) maximal distance =0.03391728 next E = -677.311714 (d E = -0.03325) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2030673E-01 (-0.1323817E+01) number of electron 560.0000015 magnetization augmentation part 34.7063277 magnetization free energy = -0.668020217974E+03 energy without entropy= -0.668020217974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2969281E-01 (-0.3403267E-01) number of electron 560.0000015 magnetization augmentation part 34.7149548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.668049910788E+03 energy without entropy= -0.668049910788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1920809E-02 (-0.9076612E-03) number of electron 560.0000015 magnetization augmentation part 34.7095902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 1.0563 1.7213 free energy = -0.668047989979E+03 energy without entropy= -0.668047989979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2356611E-03 (-0.9349942E-03) number of electron 560.0000015 magnetization augmentation part 34.7055008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 1.9362 0.9181 0.9181 free energy = -0.668047754318E+03 energy without entropy= -0.668047754318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1371081E-03 (-0.1702778E-03) number of electron 560.0000015 magnetization augmentation part 34.7067598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.4892 1.0162 1.0162 0.8689 free energy = -0.668047617210E+03 energy without entropy= -0.668047617210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7402123E-04 (-0.5410418E-04) number of electron 560.0000015 magnetization augmentation part 34.7067598 magnetization free energy = -0.668047691231E+03 energy without entropy= -0.668047691231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8066 2 -39.1124 3 -38.3848 4 -38.8030 5 -38.8066 6 -39.1124 7 -38.8030 8 -38.3848 9 -42.6816 10 -42.7105 11 -44.1434 12 -43.2340 13 -43.8727 14 -43.8727 15 -43.2340 16 -44.1434 17 -97.7218 18 -98.5000 19 -98.2943 20 -98.9171 21 -98.5000 22 -97.7218 23 -98.9171 24 -98.2943 25 -97.9133 26 -97.2433 27 -97.5215 28 -96.6676 29 -97.9133 30 -97.2433 31 -96.6676 32 -97.5215 33 -77.6358 34 -78.7287 35 -77.5946 36 -78.0789 37 -77.0863 38 -78.2191 39 -77.2081 40 -77.8327 41 -78.1740 42 -78.6508 43 -78.2140 44 -78.4747 45 -77.5755 46 -78.3666 47 -77.7567 48 -78.3185 49 -79.7076 50 -78.2632 51 -79.0499 52 -78.8099 53 -78.3110 54 -78.1230 55 -77.0014 56 -79.3995 57 -78.7592 58 -79.1045 59 -78.1476 60 -78.7287 61 -77.6358 62 -78.0789 63 -77.5946 64 -78.2191 65 -77.0863 66 -77.8327 67 -77.2081 68 -78.6508 69 -78.1740 70 -78.4747 71 -78.2140 72 -78.3666 73 -77.5755 74 -78.3185 75 -77.7567 76 -79.7076 77 -78.2632 78 -78.8099 79 -79.0499 80 -78.1230 81 -78.3110 82 -79.3995 83 -77.0014 84 -79.1045 85 -78.7592 86 -78.1476 87 -42.5191 88 -43.5564 89 -41.8085 90 -42.2964 91 -42.4814 92 -41.9487 93 -42.5978 94 -42.2989 95 -41.1475 96 -41.8073 97 -41.7444 98 -41.7203 99 -40.8995 100 -43.0272 101 -40.8700 102 -42.4658 103 -42.5946 104 -42.6568 105 -41.8595 106 -42.5626 107 -42.2012 108 -41.9089 109 -42.5191 110 -43.5564 111 -41.8085 112 -42.2963 113 -41.9487 114 -42.4815 115 -42.2989 116 -42.5977 117 -41.8074 118 -41.1476 119 -41.7203 120 -41.7444 121 -43.0272 122 -40.8995 123 -42.4659 124 -40.8700 125 -42.6568 126 -42.5946 127 -42.5627 128 -41.8594 129 -42.2011 130 -41.9089 E-fermi : -3.3539 XC(G=0): -4.1875 alpha+bet : -3.3226 Fermi energy: -3.3538616257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3882 2.00000 53 -22.3805 2.00000 54 -22.3798 2.00000 55 -22.0249 2.00000 56 -22.0247 2.00000 57 -21.9756 2.00000 58 -21.9729 2.00000 59 -21.8697 2.00000 60 -21.8693 2.00000 61 -21.6720 2.00000 62 -21.6716 2.00000 63 -17.5656 2.00000 64 -17.5650 2.00000 65 -17.1885 2.00000 66 -17.1879 2.00000 67 -16.8345 2.00000 68 -16.8342 2.00000 69 -16.3570 2.00000 70 -16.3536 2.00000 71 -15.4200 2.00000 72 -15.4186 2.00000 73 -15.3263 2.00000 74 -15.3261 2.00000 75 -15.2964 2.00000 76 -15.2947 2.00000 77 -15.1859 2.00000 78 -15.1219 2.00000 79 -15.0980 2.00000 80 -15.0967 2.00000 81 -15.0939 2.00000 82 -15.0651 2.00000 83 -15.0587 2.00000 84 -15.0475 2.00000 85 -15.0345 2.00000 86 -15.0308 2.00000 87 -14.9729 2.00000 88 -14.9610 2.00000 89 -14.6669 2.00000 90 -14.6630 2.00000 91 -14.6337 2.00000 92 -14.6330 2.00000 93 -14.6261 2.00000 94 -14.6060 2.00000 95 -13.0246 2.00000 96 -13.0229 2.00000 97 -12.6510 2.00000 98 -12.6218 2.00000 99 -12.5946 2.00000 100 -12.5605 2.00000 101 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2.00000 250 -4.8479 2.00000 251 -4.8253 2.00000 252 -4.8176 2.00000 253 -4.7661 2.00000 254 -4.7532 2.00000 255 -4.6683 2.00000 256 -4.6632 2.00000 257 -4.6070 2.00000 258 -4.6044 2.00000 259 -4.5400 2.00000 260 -4.5340 2.00000 261 -4.4952 2.00000 262 -4.4460 2.00000 263 -4.4292 2.00000 264 -4.4278 2.00000 265 -4.4072 2.00000 266 -4.4068 2.00000 267 -4.3601 2.00000 268 -4.3456 2.00000 269 -4.3073 2.00000 270 -4.2633 2.00000 271 -4.1931 2.00000 272 -4.1898 2.00000 273 -4.0236 2.00000 274 -4.0091 2.00000 275 -3.9025 2.00000 276 -3.9023 2.00000 277 -3.7946 2.00000 278 -3.7839 2.00000 279 -3.6007 2.00000 280 -3.5959 2.00000 281 0.5416 0.00000 282 0.8240 0.00000 283 1.2868 0.00000 284 1.3195 0.00000 285 1.6587 0.00000 286 1.6611 0.00000 287 1.9078 0.00000 288 2.2863 0.00000 289 2.3264 0.00000 290 2.5268 0.00000 291 2.5575 0.00000 292 2.5760 0.00000 293 2.6361 0.00000 294 2.6948 0.00000 295 2.7242 0.00000 296 2.8438 0.00000 297 2.9003 0.00000 298 2.9756 0.00000 299 3.0375 0.00000 300 3.0594 0.00000 301 3.0820 0.00000 302 3.1552 0.00000 303 3.1800 0.00000 304 3.1978 0.00000 305 3.2168 0.00000 306 3.2920 0.00000 307 3.2999 0.00000 308 3.3216 0.00000 309 3.3870 0.00000 310 3.4128 0.00000 311 3.4787 0.00000 312 3.4811 0.00000 313 3.5212 0.00000 314 3.5696 0.00000 315 3.6104 0.00000 316 3.6966 0.00000 317 3.7137 0.00000 318 3.7381 0.00000 319 3.7808 0.00000 320 3.7947 0.00000 321 3.8025 0.00000 322 3.8403 0.00000 323 3.9587 0.00000 324 3.9605 0.00000 325 4.0025 0.00000 326 4.0109 0.00000 327 4.0250 0.00000 328 4.0670 0.00000 329 4.1198 0.00000 330 4.1323 0.00000 331 4.1359 0.00000 332 4.1775 0.00000 333 4.1778 0.00000 334 4.2394 0.00000 335 4.2608 0.00000 336 4.2846 0.00000 337 4.3377 0.00000 338 4.3708 0.00000 339 4.3827 0.00000 340 4.3961 0.00000 341 4.4003 0.00000 342 4.4192 0.00000 343 4.4710 0.00000 344 4.4756 0.00000 345 4.4797 0.00000 346 4.5631 0.00000 347 4.5742 0.00000 348 4.5811 0.00000 349 4.5927 0.00000 350 4.6134 0.00000 351 4.6530 0.00000 352 4.6734 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8477 2.00000 2 -31.8477 2.00000 3 -31.5517 2.00000 4 -31.5420 2.00000 5 -31.5394 2.00000 6 -31.5393 2.00000 7 -31.1162 2.00000 8 -31.1151 2.00000 9 -27.3538 2.00000 10 -27.3530 2.00000 11 -26.9466 2.00000 12 -26.9442 2.00000 13 -26.6949 2.00000 14 -26.6948 2.00000 15 -26.1537 2.00000 16 -26.1519 2.00000 17 -24.2508 2.00000 18 -24.2508 2.00000 19 -24.0160 2.00000 20 -24.0160 2.00000 21 -23.8317 2.00000 22 -23.7830 2.00000 23 -23.7131 2.00000 24 -23.6609 2.00000 25 -23.4497 2.00000 26 -23.4450 2.00000 27 -23.4430 2.00000 28 -23.4192 2.00000 29 -23.3845 2.00000 30 -23.3822 2.00000 31 -23.1612 2.00000 32 -23.1606 2.00000 33 -23.1140 2.00000 34 -23.1137 2.00000 35 -23.0425 2.00000 36 -23.0421 2.00000 37 -22.9132 2.00000 38 -22.9126 2.00000 39 -22.8571 2.00000 40 -22.8570 2.00000 41 -22.8337 2.00000 42 -22.8328 2.00000 43 -22.7705 2.00000 44 -22.7661 2.00000 45 -22.6155 2.00000 46 -22.6155 2.00000 47 -22.5472 2.00000 48 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0.033375 0.007624 ----------------------------------------------------------------------------------- total drift: -0.000039 0.000050 0.000022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3140162497 eV energy without entropy= -677.3140162497 energy(sigma->0) = -677.31401625 d Force = 0.1107644E-01[ 0.307E-02, 0.191E-01] d Energy = 0.1176183E-01-0.685E-03 d Force =-0.5835766E+02[-0.583E+02,-0.584E+02] d Ewald =-0.5835788E+02 0.214E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1118700E-01 (-0.6577471E+00) number of electron 560.0000009 magnetization augmentation part 34.7006211 magnetization free energy = -0.668058804210E+03 energy without entropy= -0.668058804210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1394605E-01 (-0.1647911E-01) number of electron 560.0000009 magnetization augmentation part 34.7056910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 0.9428 free energy = -0.668072750258E+03 energy without entropy= -0.668072750258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9525377E-03 (-0.4970565E-03) number of electron 560.0000009 magnetization augmentation part 34.7027468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 1.0414 1.6219 free energy = -0.668071797720E+03 energy without entropy= -0.668071797720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1980110E-03 (-0.3792972E-03) number of electron 560.0000009 magnetization augmentation part 34.7005965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 1.9711 0.8936 0.8936 free energy = -0.668071599709E+03 energy without entropy= -0.668071599709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2941386E-04 (-0.6345244E-04) number of electron 560.0000009 magnetization augmentation part 34.7005965 magnetization free energy = -0.668071570295E+03 energy without entropy= -0.668071570295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.021874 5.68816 12.97063 6.43847 -0.071870 -0.029155 -0.064931 5.57039 2.82791 5.68325 -0.009939 0.009797 0.009555 0.12192 -0.00832 6.31694 -0.005995 -0.011792 0.015580 3.16815 -0.12634 3.76857 -0.010852 0.002971 0.021874 2.83121 5.19989 4.27748 0.009939 -0.009797 -0.009555 2.71344 11.11277 3.52226 0.071870 0.029155 0.064931 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.90035 4.06992 0.86929 -0.001031 -0.085035 -0.008427 1.93796 12.91367 8.55849 -0.009875 0.043496 -0.009917 5.77094 0.39736 1.56634 -0.024906 0.038336 0.033945 2.63066 7.63044 8.39438 0.024906 -0.038336 -0.033945 6.46364 11.16973 1.40224 0.009875 -0.043496 0.009917 6.50125 3.95788 9.09143 0.001031 0.085035 0.008427 8.60842 13.40692 8.04610 -0.018839 0.040944 -0.004685 8.43069 2.62555 7.90081 -0.032811 -0.044198 0.043996 3.77745 10.59635 8.05195 -0.123247 0.059758 -0.052465 3.86036 5.22769 8.04942 0.007916 -0.018376 -0.037989 9.57274 5.40225 2.05991 0.032811 0.044198 -0.043996 -0.20682 10.67648 1.91463 0.018839 -0.040944 0.004685 4.54124 2.80011 1.91131 -0.007916 0.018376 0.037989 4.62415 13.48705 1.90877 0.123247 -0.059758 0.052465 2.03517 7.86768 6.03044 0.003464 0.006915 -0.041516 8.19587 7.77206 7.01804 0.033522 -0.039756 -0.007660 2.64878 14.00501 6.54987 -0.032388 -0.001497 -0.006373 2.77398 1.64844 6.28032 0.003265 -0.006646 0.013305 6.36643 0.16012 3.93029 -0.003464 -0.006915 0.041516 0.20574 0.25574 2.94268 -0.033522 0.039756 0.007660 5.62763 6.37936 3.68040 -0.003265 0.006646 -0.013305 5.75283 10.07839 3.41086 0.032388 0.001497 0.006373 4.55852 11.52808 8.87034 -0.083634 -0.066097 -0.085444 4.54369 4.21632 8.90649 -0.065977 -0.077122 0.056123 0.03880 12.39507 8.51144 -0.112038 -0.008973 -0.016543 8.52280 3.98945 8.52716 0.024465 0.115219 0.077394 7.28529 13.00848 8.50614 0.001153 -0.009207 -0.017210 6.92366 2.36024 7.96790 0.061340 -0.118205 -0.069572 9.01392 14.74375 8.53766 0.056280 -0.030745 0.003945 9.19889 1.61708 8.60881 0.026052 0.048285 -0.060480 3.80943 9.19741 8.60702 0.015791 0.046040 0.016519 4.44186 6.60448 8.39234 -0.015649 0.023064 -0.073097 2.30742 11.02613 8.12692 0.125823 0.045001 0.057810 2.41638 5.39918 8.39119 0.000749 -0.024194 0.008449 8.66558 13.42454 6.52385 0.025161 0.032990 0.000566 8.80859 2.63500 6.45276 -0.056815 -0.006165 0.037096 4.20059 10.57645 6.63441 -0.024598 0.005703 0.090461 4.08283 4.92428 6.63661 0.027921 0.107959 -0.020730 0.80180 7.95957 9.15986 -0.008816 0.069012 -0.048288 2.99510 6.68057 0.02450 0.008621 -0.075970 0.021215 7.53499 10.78638 5.78936 0.010071 0.010728 -0.000588 7.36011 5.06886 5.75133 0.010320 -0.057651 0.027044 1.73898 14.35631 9.90341 -0.059972 -0.099427 0.034322 2.25951 0.82546 9.68431 0.045984 0.065219 0.024107 7.44798 10.22547 9.31327 0.045803 -0.031595 0.007751 6.70689 5.91312 9.58773 -0.008897 -0.095144 0.023963 0.90751 10.89890 5.86354 -0.034858 0.093197 -0.004632 0.68526 5.08305 6.19937 -0.007873 -0.015705 -0.031748 2.98995 8.29492 2.93723 0.022990 -0.004606 -0.002644 3.85792 3.81148 1.05423 0.065977 0.077122 -0.056123 3.84308 12.55532 1.09039 0.083634 0.066097 0.085444 9.48064 4.03835 1.43356 -0.024465 -0.115219 -0.077394 8.36280 11.68833 1.44929 0.112038 0.008973 0.016543 1.47795 5.66756 1.99282 -0.061340 0.118205 0.069572 1.11631 11.07492 1.45459 -0.001153 0.009207 0.017210 8.80455 6.41072 1.35192 -0.026052 -0.048285 0.060480 8.98951 9.33965 1.42306 -0.056280 0.030745 -0.003945 3.95974 1.42332 1.56838 0.015649 -0.023064 0.073097 4.59217 14.88599 1.35370 -0.015791 -0.046040 -0.016519 5.98523 2.62862 1.56954 -0.000749 0.024194 -0.008449 6.09418 13.05727 1.83380 -0.125823 -0.045001 -0.057810 9.19484 5.39280 3.50797 0.056815 0.006165 -0.037096 9.33785 10.65886 3.43688 -0.025161 -0.032990 -0.000566 4.31877 3.10352 3.32411 -0.027921 -0.107959 0.020730 4.20101 13.50695 3.32632 0.024598 -0.005703 -0.090461 7.59980 0.06823 0.80086 0.008816 -0.069012 0.048288 5.40650 1.34723 9.93623 -0.008621 0.075970 -0.021215 1.04149 2.95894 4.20939 -0.010320 0.057651 -0.027044 0.86661 13.29702 4.17136 -0.010071 -0.010728 0.000588 6.14209 7.20234 0.27642 -0.045984 -0.065219 -0.024107 6.66262 9.72709 0.05732 0.059972 0.099427 -0.034322 1.69472 2.11468 0.37299 0.008897 0.095144 -0.023963 0.95362 13.85793 0.64746 -0.045803 0.031595 -0.007751 7.71634 2.94475 3.76135 0.007873 0.015705 0.031748 7.49409 13.18450 4.09719 0.034858 -0.093197 0.004632 5.41165 -0.26712 7.02349 -0.022990 0.004606 0.002644 0.07244 7.93433 8.46896 -0.060731 0.009897 0.029358 0.55465 8.67108 9.77760 -0.001994 0.017484 -0.093699 2.53985 6.96438 0.84786 0.000337 -0.026951 -0.018236 2.76839 7.36623 -0.62792 0.038149 -0.044809 -0.009029 6.92843 10.45987 5.07505 0.002772 -0.013114 -0.005507 6.77030 5.48289 5.04764 0.005647 0.025640 -0.017504 7.73959 10.04975 6.40782 -0.000668 0.023596 0.026338 7.67126 5.83318 6.30222 0.003700 0.022578 0.003770 2.10440 15.30230 9.82679 -0.034896 0.003387 -0.029281 3.11586 1.16713 9.36603 0.032647 0.106743 0.039105 0.76567 14.52054 9.76515 0.008892 0.079145 -0.012007 1.54391 1.30162 9.20948 0.061956 -0.100965 0.018193 8.01693 11.01384 9.21176 0.014265 -0.080517 -0.032422 7.46134 6.41430 9.21694 -0.047430 -0.044219 -0.020317 6.56163 10.63530 9.36224 -0.034822 -0.045950 0.006264 5.87936 6.39417 9.29876 0.082913 0.029491 -0.034186 0.89252 9.92954 5.73768 0.006839 0.009731 -0.001534 0.76273 6.06322 6.17210 -0.004058 0.020930 0.007246 1.38295 11.01865 6.73367 -0.020047 -0.059487 0.006369 1.04825 4.83502 7.07915 0.002639 -0.016118 -0.043306 2.64966 8.06349 3.82470 -0.005256 0.025838 0.012566 3.94370 8.06846 2.98883 -0.020197 -0.019882 -0.005711 8.32916 0.09347 1.49177 0.060731 -0.009897 -0.029358 7.84695 -0.64328 0.18313 0.001994 -0.017484 0.093699 5.86175 1.06342 9.11286 -0.000337 0.026951 0.018236 5.63321 0.66157 10.58865 -0.038149 0.044809 0.009029 1.63130 2.54491 4.91308 -0.005647 -0.025640 0.017504 1.47317 13.62353 4.88568 -0.002772 0.013114 0.005507 0.73034 2.19462 3.65850 -0.003700 -0.022578 -0.003770 0.66201 14.03365 3.55291 0.000668 -0.023596 -0.026338 5.28574 6.86067 0.59469 -0.032647 -0.106743 -0.039105 6.29720 8.78110 0.13393 0.034896 -0.003387 0.029281 6.85770 6.72618 0.75124 -0.061956 0.100965 -0.018193 7.63593 9.56286 0.19557 -0.008892 -0.079145 0.012007 0.94026 1.61350 0.74379 0.047430 0.044219 0.020317 0.38467 13.06956 0.74897 -0.014265 0.080517 0.032422 2.52224 1.63363 0.66196 -0.082913 -0.029491 0.034186 1.83997 13.44810 0.59848 0.034822 0.045950 -0.006264 7.63887 1.96458 3.78863 0.004058 -0.020930 -0.007246 7.50909 14.15386 4.22305 -0.006839 -0.009731 0.001534 7.35335 3.19278 2.88157 -0.002639 0.016118 0.043306 7.01865 13.06475 3.22705 0.020047 0.059487 -0.006369 5.75194 -0.03569 6.13602 0.005256 -0.025838 -0.012566 4.45790 -0.04066 6.97190 0.020197 0.019882 0.005711 ----------------------------------------------------------------------------------- total drift: -0.000045 0.000055 0.000031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3397443137 eV energy without entropy= -677.3397443137 energy(sigma->0) = -677.33974431 d Force = 0.2529768E-01[ 0.157E-01, 0.349E-01] d Energy = 0.2572806E-01-0.430E-03 d Force =-0.4029639E+02[-0.403E+02,-0.403E+02] d Ewald =-0.4029633E+02-0.612E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025728 1 .order -0.025298 -0.034941 -0.015654 (g-gl).g = 0.763E-01 g.g = 0.108E+00 gl.gl = 0.138E+00 g(Force) = 0.108E+00 g(Stress)= 0.000E+00 ortho = 0.107E-01 gamma = 0.55316 trial = 0.30612 opt step = 0.50932 (harmonic = 0.55459) maximal distance =0.02175550 next E = -677.345066 (d E = -0.03105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1275527E-02 (-0.2885491E+00) number of electron 560.0000011 magnetization augmentation part 34.6967785 magnetization free energy = -0.668070324182E+03 energy without entropy= -0.668070324182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6176224E-02 (-0.7291650E-02) number of electron 560.0000011 magnetization augmentation part 34.7003680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.668076500405E+03 energy without entropy= -0.668076500405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4364723E-03 (-0.2165647E-03) number of electron 560.0000011 magnetization augmentation part 34.6986256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 1.0134 1.6885 free energy = -0.668076063933E+03 energy without entropy= -0.668076063933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7036202E-04 (-0.1762785E-03) number of electron 560.0000011 magnetization augmentation part 34.6972165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 1.9721 0.8910 0.8910 free energy = -0.668075993571E+03 energy without entropy= -0.668075993571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1914446E-04 (-0.2979059E-04) number of electron 560.0000011 magnetization augmentation part 34.6972165 magnetization free energy = -0.668075974426E+03 energy without entropy= -0.668075974426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7848 2 -39.0958 3 -38.3644 4 -38.7813 5 -38.7848 6 -39.0958 7 -38.7813 8 -38.3644 9 -42.6737 10 -42.6722 11 -44.1728 12 -43.2313 13 -43.8806 14 -43.8806 15 -43.2313 16 -44.1728 17 -97.7212 18 -98.4890 19 -98.2959 20 -98.9191 21 -98.4890 22 -97.7212 23 -98.9191 24 -98.2959 25 -97.8942 26 -97.2252 27 -97.5063 28 -96.6642 29 -97.8942 30 -97.2252 31 -96.6642 32 -97.5063 33 -77.6519 34 -78.7280 35 -77.5912 36 -78.1101 37 -77.0769 38 -78.2351 39 -77.2089 40 -77.8054 41 -78.1934 42 -78.6557 43 -78.2152 44 -78.5084 45 -77.5765 46 -78.3125 47 -77.7201 48 -78.2861 49 -79.7199 50 -78.2756 51 -79.0390 52 -78.7632 53 -78.3125 54 -78.1391 55 -76.9952 56 -79.4313 57 -78.7489 58 -79.0904 59 -78.1366 60 -78.7280 61 -77.6519 62 -78.1102 63 -77.5912 64 -78.2351 65 -77.0769 66 -77.8054 67 -77.2089 68 -78.6557 69 -78.1934 70 -78.5084 71 -78.2152 72 -78.3125 73 -77.5765 74 -78.2861 75 -77.7201 76 -79.7199 77 -78.2756 78 -78.7632 79 -79.0390 80 -78.1391 81 -78.3125 82 -79.4313 83 -76.9952 84 -79.0904 85 -78.7489 86 -78.1366 87 -42.6148 88 -43.4821 89 -41.7980 90 -42.3200 91 -42.5041 92 -41.8105 93 -42.5962 94 -42.2066 95 -41.1151 96 -41.8970 97 -41.7423 98 -41.7007 99 -40.8667 100 -43.0705 101 -40.9000 102 -42.5006 103 -42.6170 104 -42.7016 105 -41.8517 106 -42.5227 107 -42.2180 108 -41.8765 109 -42.6148 110 -43.4821 111 -41.7981 112 -42.3199 113 -41.8105 114 -42.5042 115 -42.2066 116 -42.5962 117 -41.8970 118 -41.1152 119 -41.7007 120 -41.7423 121 -43.0705 122 -40.8668 123 -42.5006 124 -40.9001 125 -42.7016 126 -42.6170 127 -42.5229 128 -41.8517 129 -42.2179 130 -41.8765 E-fermi : -3.3488 XC(G=0): -4.1798 alpha+bet : -3.3226 Fermi energy: -3.3487611242 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8314 2.00000 2 -31.8314 2.00000 3 -31.5304 2.00000 4 -31.5208 2.00000 5 -31.5177 2.00000 6 -31.5176 2.00000 7 -31.0965 2.00000 8 -31.0953 2.00000 9 -27.3514 2.00000 10 -27.3507 2.00000 11 -26.9302 2.00000 12 -26.9278 2.00000 13 -26.6762 2.00000 14 -26.6761 2.00000 15 -26.1353 2.00000 16 -26.1334 2.00000 17 -24.2641 2.00000 18 -24.2640 2.00000 19 -24.0592 2.00000 20 -24.0591 2.00000 21 -23.8245 2.00000 22 -23.7819 2.00000 23 -23.7161 2.00000 24 -23.6652 2.00000 25 -23.4502 2.00000 26 -23.4267 2.00000 27 -23.4031 2.00000 28 -23.3960 2.00000 29 -23.3500 2.00000 30 -23.3393 2.00000 31 -23.1188 2.00000 32 -23.1186 2.00000 33 -23.1092 2.00000 34 -23.1090 2.00000 35 -23.0306 2.00000 36 -23.0298 2.00000 37 -22.9110 2.00000 38 -22.9095 2.00000 39 -22.8631 2.00000 40 -22.8621 2.00000 41 -22.8518 2.00000 42 -22.8518 2.00000 43 -22.7286 2.00000 44 -22.7243 2.00000 45 -22.6382 2.00000 46 -22.6375 2.00000 47 -22.5604 2.00000 48 -22.5604 2.00000 49 -22.4706 2.00000 50 -22.4705 2.00000 51 -22.4157 2.00000 52 -22.4147 2.00000 53 -22.3869 2.00000 54 -22.3858 2.00000 55 -22.0058 2.00000 56 -22.0057 2.00000 57 -21.9706 2.00000 58 -21.9676 2.00000 59 -21.8611 2.00000 60 -21.8606 2.00000 61 -21.6668 2.00000 62 -21.6665 2.00000 63 -17.5477 2.00000 64 -17.5471 2.00000 65 -17.1735 2.00000 66 -17.1729 2.00000 67 -16.8176 2.00000 68 -16.8172 2.00000 69 -16.3490 2.00000 70 -16.3458 2.00000 71 -15.4041 2.00000 72 -15.4027 2.00000 73 -15.3094 2.00000 74 -15.3092 2.00000 75 -15.2805 2.00000 76 -15.2790 2.00000 77 -15.1650 2.00000 78 -15.1011 2.00000 79 -15.0764 2.00000 80 -15.0762 2.00000 81 -15.0727 2.00000 82 -15.0440 2.00000 83 -15.0375 2.00000 84 -15.0276 2.00000 85 -15.0141 2.00000 86 -15.0102 2.00000 87 -14.9525 2.00000 88 -14.9410 2.00000 89 -14.6480 2.00000 90 -14.6441 2.00000 91 -14.6143 2.00000 92 -14.6136 2.00000 93 -14.6079 2.00000 94 -14.5871 2.00000 95 -13.0282 2.00000 96 -13.0264 2.00000 97 -12.6321 2.00000 98 -12.6060 2.00000 99 -12.6015 2.00000 100 -12.5689 2.00000 101 -12.0471 2.00000 102 -12.0466 2.00000 103 -11.8971 2.00000 104 -11.8915 2.00000 105 -11.8700 2.00000 106 -11.8425 2.00000 107 -11.6993 2.00000 108 -11.6718 2.00000 109 -11.5670 2.00000 110 -11.5041 2.00000 111 -11.2699 2.00000 112 -11.1703 2.00000 113 -11.1219 2.00000 114 -11.0972 2.00000 115 -10.8831 2.00000 116 -10.8718 2.00000 117 -10.7665 2.00000 118 -10.7591 2.00000 119 -10.7507 2.00000 120 -10.7365 2.00000 121 -10.6375 2.00000 122 -10.6331 2.00000 123 -10.6264 2.00000 124 -10.6191 2.00000 125 -10.3894 2.00000 126 -10.3814 2.00000 127 -10.3130 2.00000 128 -10.2435 2.00000 129 -10.2060 2.00000 130 -10.1556 2.00000 131 -10.0623 2.00000 132 -10.0417 2.00000 133 -9.9927 2.00000 134 -9.9858 2.00000 135 -9.8208 2.00000 136 -9.7687 2.00000 137 -9.6247 2.00000 138 -9.5335 2.00000 139 -9.5034 2.00000 140 -9.5034 2.00000 141 -9.4569 2.00000 142 -9.4396 2.00000 143 -9.3914 2.00000 144 -9.3840 2.00000 145 -9.3253 2.00000 146 -9.2750 2.00000 147 -9.1813 2.00000 148 -9.1626 2.00000 149 -9.1028 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0.496E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28017 8.03622 3.64241 0.006259 0.009971 -0.011681 5.23276 8.15367 6.19244 0.009915 -0.002174 -0.025122 5.68629 12.96983 6.43763 -0.074376 -0.027678 -0.071952 5.57053 2.82743 5.68430 -0.014568 0.009312 0.007124 0.12143 -0.00842 6.31832 -0.006259 -0.009971 0.011681 3.16884 -0.12587 3.76828 -0.009915 0.002174 0.025122 2.83107 5.20037 4.27642 0.014568 -0.009312 -0.007124 2.71531 11.11357 3.52310 0.074376 0.027678 0.071952 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.89985 4.06820 0.86960 0.004105 -0.055388 0.007409 1.93606 12.91414 8.55827 -0.025011 0.046552 -0.016939 5.77169 0.39698 1.56752 -0.022493 0.036989 0.036069 2.62991 7.63082 8.39320 0.022493 -0.036989 -0.036069 6.46554 11.16926 1.40245 0.025011 -0.046552 0.016939 6.50175 3.95960 9.09112 -0.004105 0.055388 -0.007409 8.60549 13.40581 8.04425 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0.011006 0.004191 ----------------------------------------------------------------------------------- total drift: -0.000048 0.000050 0.000030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3453724456 eV energy without entropy= -677.3453724456 energy(sigma->0) = -677.34537245 d Force = 0.5660232E-02[ 0.930E-03, 0.104E-01] d Energy = 0.5628132E-02 0.321E-04 d Force =-0.2673241E+02[-0.267E+02,-0.267E+02] d Ewald =-0.2673239E+02-0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5052037E-02 (-0.5385909E+00) number of electron 560.0000014 magnetization augmentation part 34.6992825 magnetization free energy = -0.668081045608E+03 energy without entropy= -0.668081045608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1123376E-01 (-0.1333609E-01) number of electron 560.0000014 magnetization augmentation part 34.6988995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.668092279372E+03 energy without entropy= -0.668092279372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8269030E-03 (-0.3803712E-03) number of electron 560.0000014 magnetization augmentation part 34.6984739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 1.1174 1.5157 free energy = -0.668091452469E+03 energy without entropy= -0.668091452469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1802914E-03 (-0.2648900E-03) number of electron 560.0000014 magnetization augmentation part 34.6983624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.9037 0.9365 0.9365 free energy = -0.668091272178E+03 energy without entropy= -0.668091272178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2709622E-04 (-0.3921806E-04) number of electron 560.0000014 magnetization augmentation part 34.6983624 magnetization free energy = -0.668091245082E+03 energy without entropy= -0.668091245082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251669 Edisp (eV): -9.27161 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 101635.92104101357.33360************ -397.63163 -59.89687 739.48469 Hartree110782.66567110565.36185************ -177.31196 -80.44236 472.89322 E(xc) -2505.59605 -2506.27805 -2506.77648 -0.34819 -1.39403 2.91732 Local ************************207365.83212 542.63612 102.92925 -1132.79212 n-local -672.94226 -677.06725 -679.70030 -3.37928 7.99861 -3.59816 augment 154.45729 156.65190 162.14598 1.98267 1.26477 -4.00654 Kinetic 10195.33664 10236.56401 10273.05930 37.19165 31.36124 -76.41142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.03859 -9.72942 -7.92608 -0.59713 0.16273 0.56368 ------------------------------------------------------------------------------------- Total 1.84140 3.09344 -5.04940 2.54225 1.98334 -0.94933 in kB 0.83205 1.39780 -2.28162 1.14874 0.89619 -0.42896 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 (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.444E+02 0.555E+01 0.295E+03 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-0.024869 5.68275 12.96838 6.43539 -0.071115 -0.027840 -0.071710 5.57046 2.82700 5.68571 -0.013680 0.008500 0.006355 0.12072 -0.00870 6.32020 -0.006587 -0.011056 0.006881 3.16952 -0.12526 3.76835 -0.009299 0.000421 0.024869 2.83114 5.20080 4.27501 0.013680 -0.008500 -0.006355 2.71885 11.11502 3.52533 0.071115 0.027840 0.071710 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.89931 4.06517 0.87010 -0.002520 0.004943 0.033742 1.93330 12.91550 8.55772 -0.055082 0.037689 -0.020352 5.77224 0.39713 1.56957 -0.016930 0.031587 0.020888 2.62936 7.63067 8.39115 0.016930 -0.031587 -0.020888 6.46830 11.16790 1.40300 0.055082 -0.037689 0.020352 6.50229 3.96263 9.09062 0.002520 -0.004943 -0.033742 8.60134 13.40514 8.04235 0.023525 0.013742 -0.003563 8.42947 2.62579 7.90199 0.049491 0.019850 -0.054396 3.77335 10.59692 8.05276 -0.012675 -0.003526 -0.023340 3.86061 5.22798 8.04463 0.029733 -0.013086 0.007199 9.57397 5.40201 2.05873 -0.049491 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0.66266 14.03155 3.54964 -0.000629 -0.008734 -0.036894 5.28005 6.86154 0.58532 -0.079950 -0.128421 -0.012936 6.30201 8.78093 0.12958 0.041855 0.098543 0.026760 6.85098 6.72699 0.75012 -0.026948 0.064521 0.014442 7.63998 9.56045 0.19729 0.028669 -0.050012 0.013357 0.94302 1.61235 0.74375 0.002709 0.050226 0.022104 0.38276 13.06851 0.75402 -0.023235 0.060219 0.033772 2.51967 1.63569 0.66534 -0.030669 -0.033526 0.023653 1.83893 13.44871 0.60446 0.005947 0.051353 -0.006234 7.64065 1.96577 3.78907 0.005662 -0.053789 -0.000164 7.50824 14.15010 4.22482 0.004212 -0.026967 0.018785 7.34695 3.19332 2.88571 0.005139 0.017590 0.049203 7.01831 13.06874 3.22490 0.028572 0.019763 -0.019202 5.75419 -0.03554 6.13850 0.001613 -0.024080 -0.019878 4.45838 -0.03927 6.97292 0.011697 0.021557 -0.001389 ----------------------------------------------------------------------------------- total drift: -0.000046 0.000036 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3628556271 eV energy without entropy= -677.3628556271 energy(sigma->0) = -677.36285563 d Force = 0.1771302E-01[ 0.112E-01, 0.242E-01] d Energy = 0.1748318E-01 0.230E-03 d Force =-0.3986618E+02[-0.398E+02,-0.399E+02] d Ewald =-0.3986624E+02 0.575E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017483 1 .order -0.017713 -0.024215 -0.011211 (g-gl).g = 0.778E-01 g.g = 0.665E-01 gl.gl = 0.108E+00 g(Force) = 0.665E-01 g(Stress)= 0.000E+00 ortho = 0.457E-02 gamma = 0.71886 trial = 0.34676 opt step = 0.64574 (harmonic = 0.64574) maximal distance =0.01888558 next E = -677.367919 (d E = -0.02255) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5162999E-02 (-0.3998843E+00) number of electron 560.0000015 magnetization augmentation part 34.6991815 magnetization free energy = -0.668086109179E+03 energy without entropy= -0.668086109179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8335387E-02 (-0.9897621E-02) number of electron 560.0000015 magnetization augmentation part 34.6986977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.668094444567E+03 energy without entropy= -0.668094444567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6109474E-03 (-0.2791829E-03) number of electron 560.0000015 magnetization augmentation part 34.6983961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 1.1047 1.5446 free energy = -0.668093833619E+03 energy without entropy= -0.668093833619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1250628E-03 (-0.1985123E-03) number of electron 560.0000015 magnetization augmentation part 34.6982937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.9181 0.9361 0.9361 free energy = -0.668093708556E+03 energy without entropy= -0.668093708556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1584512E-04 (-0.3002088E-04) number of electron 560.0000015 magnetization augmentation part 34.6982937 magnetization free energy = -0.668093692711E+03 energy without entropy= -0.668093692711E+03 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156.56920 162.21234 1.97168 1.27163 -4.04025 Kinetic 10195.65179 10235.78665 10274.12984 37.01802 31.61650 -76.65880 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.04067 -9.72363 -7.93482 -0.59766 0.16065 0.56513 ------------------------------------------------------------------------------------- Total 2.05160 2.59055 -4.46055 2.24854 2.05192 -0.93884 in kB 0.92703 1.17056 -2.01554 1.01602 0.92718 -0.42422 external pressure = 0.03 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 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0.200E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28149 8.03674 3.63890 0.006201 0.010147 -0.002159 5.23150 8.15254 6.19232 0.008617 0.001496 -0.024570 5.67970 12.96713 6.43347 -0.065731 -0.027750 -0.069581 5.57039 2.82663 5.68693 -0.012905 0.007728 0.004937 0.12011 -0.00894 6.32182 -0.006201 -0.010147 0.002159 3.17010 -0.12474 3.76841 -0.008617 -0.001496 0.024570 2.83121 5.20117 4.27380 0.012905 -0.007728 -0.004937 2.72190 11.11627 3.52726 0.065731 0.027750 0.069581 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.89884 4.06256 0.87054 -0.010052 0.054665 0.054938 1.93093 12.91667 8.55725 -0.078393 0.029780 -0.024289 5.77271 0.39726 1.57134 -0.013423 0.026189 0.007041 2.62889 7.63054 8.38939 0.013423 -0.026189 -0.007041 6.47068 11.16673 1.40348 0.078393 -0.029780 0.024289 6.50276 3.96524 9.09019 0.010052 -0.054665 -0.054938 8.59776 13.40456 8.04071 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-0.026501 0.030782 -0.006069 ----------------------------------------------------------------------------------- total drift: -0.000038 0.000024 -0.000050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3672119119 eV energy without entropy= -677.3672119119 energy(sigma->0) = -677.36721191 d Force = 0.4569382E-02[-0.527E-03, 0.967E-02] d Energy = 0.4356285E-02 0.213E-03 d Force =-0.3432223E+02[-0.343E+02,-0.343E+02] d Ewald =-0.3432226E+02 0.344E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2791095E-02 (-0.6273363E+00) number of electron 560.0000020 magnetization augmentation part 34.7032923 magnetization free energy = -0.668096499651E+03 energy without entropy= -0.668096499651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1306748E-01 (-0.1471505E-01) number of electron 560.0000020 magnetization augmentation part 34.7030093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 0.9244 free energy = -0.668109567129E+03 energy without entropy= -0.668109567129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7666995E-03 (-0.3692788E-03) number of electron 560.0000020 magnetization augmentation part 34.7021041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 1.0071 1.8147 free energy = -0.668108800430E+03 energy without entropy= -0.668108800430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1247309E-03 (-0.3265530E-03) number of electron 560.0000020 magnetization augmentation part 34.7022601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 2.0761 0.8892 0.8892 free energy = -0.668108675699E+03 energy without entropy= -0.668108675699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2224847E-04 (-0.5765457E-04) number of electron 560.0000020 magnetization augmentation part 34.7022601 magnetization free energy = -0.668108653451E+03 energy without entropy= -0.668108653451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251710 Edisp (eV): -9.27600 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 101705.72942101432.97747************ -386.65053 -68.41308 740.35886 Hartree110852.57353110632.79707************ -170.93905 -85.74369 472.01382 E(xc) -2505.70766 -2506.39052 -2506.91531 -0.32633 -1.40255 2.91815 Local ************************207495.99538 525.56724 116.30319 -1132.00004 n-local -673.04108 -677.07636 -679.80055 -3.20252 7.99401 -3.58873 augment 154.53127 156.53318 162.28154 1.95044 1.30277 -4.07928 Kinetic 10196.57578 10235.25293 10275.37255 36.47910 32.00483 -77.11162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.05249 -9.72555 -7.94497 -0.59840 0.15414 0.56522 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0.005214 0.66334 14.02902 3.54488 0.003364 -0.031481 -0.021818 5.27138 6.85813 0.57481 0.020642 -0.079972 -0.046553 6.30857 8.78425 0.12584 -0.018037 0.068648 0.022594 6.84309 6.72990 0.74956 -0.021770 0.048032 0.018415 7.64533 9.55620 0.19958 0.041293 -0.013999 0.007811 0.94605 1.61290 0.74442 -0.036947 0.070685 0.010237 0.37985 13.06932 0.76059 -0.015965 0.051183 0.031170 2.51594 1.63675 0.66974 0.023811 -0.022547 0.002435 1.83785 13.45118 0.61063 -0.024725 0.050217 -0.006949 7.64275 1.96532 3.78955 0.012451 0.029337 0.005605 7.50750 14.14500 4.22736 0.018267 -0.046920 0.039528 7.34024 3.19451 2.89171 -0.008438 0.031029 0.009681 7.01894 13.07362 3.22193 0.034189 -0.028383 -0.035880 5.75661 -0.03622 6.14054 -0.016051 -0.032081 0.011956 4.45920 -0.03701 6.97396 -0.018735 0.030405 -0.007244 ----------------------------------------------------------------------------------- total drift: -0.000023 0.000011 -0.000104 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3846491227 eV energy without entropy= -677.3846491227 energy(sigma->0) = -677.38464912 d Force = 0.1764159E-01[ 0.116E-01, 0.237E-01] d Energy = 0.1743721E-01 0.204E-03 d Force =-0.4277730E+02[-0.427E+02,-0.428E+02] d Ewald =-0.4277727E+02-0.280E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017437 1 .order -0.017642 -0.023671 -0.011612 (g-gl).g = 0.612E-01 g.g = 0.598E-01 gl.gl = 0.665E-01 g(Force) = 0.598E-01 g(Stress)= 0.000E+00 ortho =-0.176E-02 gamma = 0.91947 trial = 0.40656 opt step = 0.79809 (harmonic = 0.79809) maximal distance =0.02319055 next E = -677.390445 (d E = -0.02323) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8251192E-02 (-0.5819057E+00) number of electron 560.0000017 magnetization augmentation part 34.7068777 magnetization free energy = -0.668100424507E+03 energy without entropy= -0.668100424507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1219252E-01 (-0.1374597E-01) number of electron 560.0000017 magnetization augmentation part 34.7066233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 0.9244 free energy = -0.668112617032E+03 energy without entropy= -0.668112617032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7063337E-03 (-0.3461457E-03) number of electron 560.0000017 magnetization augmentation part 34.7057770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 1.0045 1.8159 free energy = -0.668111910698E+03 energy without entropy= -0.668111910698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1017643E-03 (-0.3099176E-03) number of electron 560.0000017 magnetization augmentation part 34.7059465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 2.0826 0.8883 0.8883 free energy = -0.668111808934E+03 energy without entropy= -0.668111808934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2115437E-04 (-0.5527724E-04) number of electron 560.0000017 magnetization augmentation part 34.7059465 magnetization free energy = -0.668111787779E+03 energy without entropy= -0.668111787779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7752 2 -39.1011 3 -38.3654 4 -38.7840 5 -38.7752 6 -39.1011 7 -38.7840 8 -38.3654 9 -42.6655 10 -42.6890 11 -44.2210 12 -43.2578 13 -43.8798 14 -43.8798 15 -43.2578 16 -44.2210 17 -97.7147 18 -98.4869 19 -98.2645 20 -98.9326 21 -98.4869 22 -97.7147 23 -98.9326 24 -98.2645 25 -97.9007 26 -97.2474 27 -97.5251 28 -96.6450 29 -97.9007 30 -97.2474 31 -96.6450 32 -97.5251 33 -77.5695 34 -78.7663 35 -77.5828 36 -78.1364 37 -77.0687 38 -78.2493 39 -77.2278 40 -77.7736 41 -78.1677 42 -78.6672 43 -78.2415 44 -78.5020 45 -77.5731 46 -78.3106 47 -77.7291 48 -78.2999 49 -79.6840 50 -78.3201 51 -79.0309 52 -78.7994 53 -78.3460 54 -78.1332 55 -76.9860 56 -79.5161 57 -78.7680 58 -79.0998 59 -78.1247 60 -78.7663 61 -77.5695 62 -78.1364 63 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0.029943 -0.008183 ----------------------------------------------------------------------------------- total drift: -0.000010 0.000003 -0.000149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3901584251 eV energy without entropy= -677.3901584251 energy(sigma->0) = -677.39015843 d Force = 0.5494665E-02[-0.194E-03, 0.112E-01] d Energy = 0.5509302E-02-0.146E-04 d Force =-0.4111118E+02[-0.411E+02,-0.412E+02] d Ewald =-0.4111115E+02-0.267E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4808753E-02 (-0.4381380E+00) number of electron 560.0000016 magnetization augmentation part 34.7064457 magnetization free energy = -0.668116617687E+03 energy without entropy= -0.668116617687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9160858E-02 (-0.1029656E-01) number of electron 560.0000016 magnetization augmentation part 34.7090089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.668125778544E+03 energy without entropy= -0.668125778544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4565807E-03 (-0.2518012E-03) number of electron 560.0000016 magnetization augmentation part 34.7070828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 1.0899 1.6217 free energy = -0.668125321964E+03 energy without entropy= -0.668125321964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4200303E-04 (-0.1860563E-03) number of electron 560.0000016 magnetization augmentation part 34.7060681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.8923 0.9449 0.9449 free energy = -0.668125279960E+03 energy without entropy= -0.668125279960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5990645E-05 (-0.2921869E-04) number of electron 560.0000016 magnetization augmentation part 34.7060681 magnetization free energy = -0.668125285951E+03 energy without entropy= -0.668125285951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251684 Edisp (eV): -9.28196 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 101774.94200101506.75635************ -376.91749 -76.59878 742.90238 Hartree110922.59435110698.16488************ -166.92018 -90.55283 471.51069 E(xc) -2505.80311 -2506.50156 -2507.03093 -0.30046 -1.40518 2.92296 Local ************************207626.73638 512.72908 128.68980 -1133.12103 n-local -673.12948 -677.06341 -680.01542 -3.13813 7.95983 -3.48197 augment 154.57315 156.47159 162.36396 1.90578 1.34718 -4.13951 Kinetic 10197.56706 10234.56148 10277.01238 35.70983 32.67468 -77.86175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.07258 -9.73086 -7.96292 -0.59871 0.14476 0.56397 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1.04533 2.96352 4.19838 -0.100207 0.186238 -0.064648 0.86630 13.29809 4.16984 0.020514 0.038651 0.006498 6.12348 7.20514 0.26274 -0.024105 -0.076958 0.013209 6.68283 9.73265 0.05007 0.098974 0.029286 -0.000778 1.69513 2.12563 0.37462 0.021244 -0.090358 0.011928 0.94602 13.85843 0.65654 -0.054988 0.047333 0.002857 7.71288 2.94725 3.77074 -0.021185 -0.048171 0.002916 7.49986 13.17196 4.08820 -0.021404 -0.012084 -0.030115 5.41031 -0.27180 7.02666 -0.009385 0.003579 0.010913 0.05362 7.92711 8.46806 0.068004 -0.002473 0.065934 0.55716 8.73068 9.72152 0.029825 0.016004 -0.056797 2.53399 6.92892 0.84094 -0.003478 -0.022536 0.008583 2.80501 7.31492 -0.63197 0.025835 -0.024394 -0.039310 6.92786 10.44857 5.07998 0.053724 0.027154 0.032715 6.77587 5.47796 5.05858 -0.112595 0.088821 -0.141720 7.73754 10.05755 6.42110 -0.008597 0.052156 0.004086 7.66814 5.82861 6.30898 0.044726 0.097070 0.063314 2.08689 15.29380 9.83791 0.103435 0.041386 -0.017170 3.13826 1.17520 9.39723 -0.018064 0.066514 0.044836 0.74995 14.53175 9.75871 -0.054136 -0.008107 -0.002757 1.56643 1.29399 9.21101 0.110718 -0.093190 0.045706 8.02516 11.01210 9.19293 -0.021855 -0.083526 -0.022049 7.45347 6.41253 9.21538 0.093848 -0.061233 -0.015572 6.56558 10.62839 9.34428 -0.000441 -0.020957 0.012245 5.88876 6.39066 9.28662 -0.065078 0.013881 0.011531 0.89437 9.94476 5.72993 -0.025465 -0.024804 -0.062525 0.75651 6.06233 6.17058 -0.011172 -0.014920 -0.011850 1.38113 11.00571 6.74256 -0.027241 0.058933 0.056094 1.06805 4.83133 7.06291 -0.003210 -0.019115 -0.035713 2.64306 8.06551 3.81791 0.012344 0.027218 0.004266 3.94214 8.06183 2.98595 -0.016164 -0.023310 0.006320 8.34798 0.10069 1.49266 -0.068004 0.002473 -0.065934 7.84444 -0.70288 0.23920 -0.029825 -0.016004 0.056797 5.86761 1.09888 9.11979 0.003478 0.022536 -0.008583 5.59659 0.71288 10.59270 -0.025835 0.024394 0.039310 1.62573 2.54984 4.90214 0.112595 -0.088821 0.141720 1.47374 13.63483 4.88074 -0.053724 -0.027154 -0.032715 0.73346 2.19919 3.65174 -0.044726 -0.097070 -0.063314 0.66406 14.02585 3.53963 0.008597 -0.052156 -0.004086 5.26334 6.85260 0.56350 0.018064 -0.066514 -0.044836 6.31471 8.78960 0.12282 -0.103435 -0.041386 0.017170 6.83517 6.73381 0.74972 -0.110718 0.093190 -0.045706 7.65165 9.55165 0.20202 0.054136 0.008107 0.002757 0.94813 1.61527 0.74535 -0.093848 0.061233 0.015572 0.37644 13.07130 0.76779 0.021855 0.083526 0.022049 2.51284 1.63714 0.67411 0.065078 -0.013881 -0.011531 1.83602 13.45501 0.61644 0.000441 0.020957 -0.012245 7.64509 1.96547 3.79014 0.011172 0.014920 0.011850 7.50723 14.13864 4.23079 0.025465 0.024804 0.062525 7.33355 3.19647 2.89781 0.003210 0.019115 0.035713 7.02047 13.07769 3.21817 0.027241 -0.058933 -0.056094 5.75854 -0.03771 6.14282 -0.012344 -0.027218 -0.004266 4.45946 -0.03403 6.97478 0.016164 0.023310 -0.006320 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000005 -0.000172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4072463290 eV energy without entropy= -677.4072463290 energy(sigma->0) = -677.40724633 d Force = 0.1716354E-01[ 0.146E-01, 0.198E-01] d Energy = 0.1708790E-01 0.756E-04 d Force =-0.3329739E+02[-0.333E+02,-0.333E+02] d Ewald =-0.3329737E+02-0.245E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017088 1 .order -0.017164 -0.019760 -0.014567 (g-gl).g = 0.816E-01 g.g = 0.859E-01 gl.gl = 0.598E-01 g(Force) = 0.859E-01 g(Stress)= 0.000E+00 ortho =-0.495E-03 gamma = 1.36396 trial = 0.23185 opt step = 0.88232 (harmonic = 0.88232) maximal distance =0.03927115 next E = -677.427756 (d E = -0.03760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5770983E-01 (-0.3445500E+01) number of electron 560.0000026 magnetization augmentation part 34.7088682 magnetization free energy = -0.668067570131E+03 energy without entropy= -0.668067570131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7247186E-01 (-0.8158019E-01) number of electron 560.0000026 magnetization augmentation part 34.7187108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 0.9516 free energy = -0.668140041995E+03 energy without entropy= -0.668140041995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3995130E-02 (-0.2028433E-02) number of electron 560.0000026 magnetization augmentation part 34.7101839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 1.0947 1.5947 free energy = -0.668136046865E+03 energy without entropy= -0.668136046865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8283619E-03 (-0.1462615E-02) number of electron 560.0000026 magnetization augmentation part 34.7061221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.8906 0.9431 0.9431 free energy = -0.668135218503E+03 energy without entropy= -0.668135218503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8554949E-04 (-0.2294636E-03) number of electron 560.0000026 magnetization augmentation part 34.7071865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.3762 1.0498 1.0498 0.8475 free energy = -0.668135132954E+03 energy without entropy= -0.668135132954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1036601E-03 (-0.8067639E-04) number of electron 560.0000026 magnetization augmentation part 34.7070954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 2.4266 1.0658 1.0658 0.9664 0.9664 free energy = -0.668135236614E+03 energy without entropy= -0.668135236614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3318879E-04 (-0.6423711E-05) number of electron 560.0000026 magnetization augmentation part 34.7070954 magnetization free energy = -0.668135269803E+03 energy without entropy= -0.668135269803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7785 2 -39.0985 3 -38.3830 4 -38.7789 5 -38.7785 6 -39.0985 7 -38.7789 8 -38.3830 9 -42.6813 10 -42.6546 11 -44.1877 12 -43.2597 13 -43.8836 14 -43.8836 15 -43.2597 16 -44.1877 17 -97.7413 18 -98.4980 19 -98.2790 20 -98.9281 21 -98.4980 22 -97.7413 23 -98.9281 24 -98.2790 25 -97.8758 26 -97.2374 27 -97.5373 28 -96.6380 29 -97.8758 30 -97.2374 31 -96.6380 32 -97.5373 33 -77.6208 34 -78.7255 35 -77.5986 36 -78.1149 37 -77.1176 38 -78.2077 39 -77.2333 40 -77.8877 41 -78.1896 42 -78.6507 43 -78.2098 44 -78.5266 45 -77.6048 46 -78.2890 47 -77.7175 48 -78.3282 49 -79.6570 50 -78.3475 51 -79.0478 52 -78.7922 53 -78.3775 54 -78.1257 55 -77.0134 56 -79.5223 57 -78.7713 58 -79.0980 59 -78.1056 60 -78.7255 61 -77.6208 62 -78.1149 63 -77.5986 64 -78.2077 65 -77.1176 66 -77.8877 67 -77.2333 68 -78.6507 69 -78.1896 70 -78.5266 71 -78.2098 72 -78.2890 73 -77.6047 74 -78.3282 75 -77.7175 76 -79.6570 77 -78.3475 78 -78.7922 79 -79.0478 80 -78.1257 81 -78.3775 82 -79.5223 83 -77.0134 84 -79.0980 85 -78.7713 86 -78.1056 87 -42.5186 88 -43.3647 89 -41.8566 90 -42.3712 91 -42.5022 92 -41.9649 93 -42.6046 94 -42.2767 95 -41.2496 96 -41.8536 97 -41.7813 98 -41.6935 99 -40.8846 100 -43.1642 101 -40.9025 102 -42.5941 103 -42.6485 104 -42.7177 105 -41.8794 106 -42.5068 107 -42.1900 108 -41.8404 109 -42.5186 110 -43.3647 111 -41.8566 112 -42.3711 113 -41.9649 114 -42.5022 115 -42.2768 116 -42.6046 117 -41.8536 118 -41.2496 119 -41.6935 120 -41.7814 121 -43.1643 122 -40.8846 123 -42.5941 124 -40.9025 125 -42.7177 126 -42.6484 127 -42.5068 128 -41.8794 129 -42.1899 130 -41.8404 E-fermi : -3.3626 XC(G=0): -4.1694 alpha+bet : -3.3226 Fermi energy: -3.3625571780 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8340 2.00000 2 -31.8340 2.00000 3 -31.5281 2.00000 4 -31.5186 2.00000 5 -31.5124 2.00000 6 -31.5124 2.00000 7 -31.1153 2.00000 8 -31.1137 2.00000 9 -27.3625 2.00000 10 -27.3617 2.00000 11 -26.9520 2.00000 12 -26.9496 2.00000 13 -26.7046 2.00000 14 -26.7044 2.00000 15 -26.1805 2.00000 16 -26.1786 2.00000 17 -24.1829 2.00000 18 -24.1829 2.00000 19 -24.1731 2.00000 20 -24.1730 2.00000 21 -23.8384 2.00000 22 -23.7897 2.00000 23 -23.7216 2.00000 24 -23.6644 2.00000 25 -23.4905 2.00000 26 -23.4609 2.00000 27 -23.4521 2.00000 28 -23.4475 2.00000 29 -23.3710 2.00000 30 -23.3644 2.00000 31 -23.1714 2.00000 32 -23.1712 2.00000 33 -23.1653 2.00000 34 -23.1651 2.00000 35 -23.0594 2.00000 36 -23.0585 2.00000 37 -22.9411 2.00000 38 -22.9386 2.00000 39 -22.8755 2.00000 40 -22.8752 2.00000 41 -22.8263 2.00000 42 -22.8262 2.00000 43 -22.7996 2.00000 44 -22.7949 2.00000 45 -22.6603 2.00000 46 -22.6596 2.00000 47 -22.5794 2.00000 48 -22.5793 2.00000 49 -22.4795 2.00000 50 -22.4795 2.00000 51 -22.3914 2.00000 52 -22.3904 2.00000 53 -22.3890 2.00000 54 -22.3878 2.00000 55 -22.0638 2.00000 56 -22.0632 2.00000 57 -21.9997 2.00000 58 -21.9967 2.00000 59 -21.8784 2.00000 60 -21.8774 2.00000 61 -21.6755 2.00000 62 -21.6752 2.00000 63 -17.5285 2.00000 64 -17.5279 2.00000 65 -17.2084 2.00000 66 -17.2080 2.00000 67 -16.8337 2.00000 68 -16.8333 2.00000 69 -16.3207 2.00000 70 -16.3174 2.00000 71 -15.4078 2.00000 72 -15.4065 2.00000 73 -15.3127 2.00000 74 -15.3126 2.00000 75 -15.2810 2.00000 76 -15.2796 2.00000 77 -15.1606 2.00000 78 -15.1013 2.00000 79 -15.0776 2.00000 80 -15.0729 2.00000 81 -15.0690 2.00000 82 -15.0414 2.00000 83 -15.0346 2.00000 84 -15.0254 2.00000 85 -15.0126 2.00000 86 -15.0074 2.00000 87 -14.9454 2.00000 88 -14.9343 2.00000 89 -14.6674 2.00000 90 -14.6631 2.00000 91 -14.6324 2.00000 92 -14.6317 2.00000 93 -14.6292 2.00000 94 -14.6043 2.00000 95 -13.0168 2.00000 96 -13.0146 2.00000 97 -12.6393 2.00000 98 -12.6099 2.00000 99 -12.5883 2.00000 100 -12.5522 2.00000 101 -11.9230 2.00000 102 -11.9222 2.00000 103 -11.9022 2.00000 104 -11.8847 2.00000 105 -11.8557 2.00000 106 -11.8403 2.00000 107 -11.7025 2.00000 108 -11.6771 2.00000 109 -11.5719 2.00000 110 -11.5042 2.00000 111 -11.2658 2.00000 112 -11.2078 2.00000 113 -11.1759 2.00000 114 -11.1587 2.00000 115 -10.9291 2.00000 116 -10.9163 2.00000 117 -10.7669 2.00000 118 -10.7608 2.00000 119 -10.7237 2.00000 120 -10.7124 2.00000 121 -10.6682 2.00000 122 -10.6554 2.00000 123 -10.6146 2.00000 124 -10.6126 2.00000 125 -10.4003 2.00000 126 -10.3878 2.00000 127 -10.3243 2.00000 128 -10.2544 2.00000 129 -10.2135 2.00000 130 -10.1637 2.00000 131 -10.0717 2.00000 132 -10.0585 2.00000 133 -10.0008 2.00000 134 -9.9928 2.00000 135 -9.8232 2.00000 136 -9.7692 2.00000 137 -9.6342 2.00000 138 -9.5359 2.00000 139 -9.5279 2.00000 140 -9.5275 2.00000 141 -9.4628 2.00000 142 -9.4496 2.00000 143 -9.3806 2.00000 144 -9.3705 2.00000 145 -9.3445 2.00000 146 -9.2929 2.00000 147 -9.2176 2.00000 148 -9.1895 2.00000 149 -9.1156 2.00000 150 -9.0773 2.00000 151 -9.0758 2.00000 152 -8.9256 2.00000 153 -8.9114 2.00000 154 -8.8454 2.00000 155 -8.7451 2.00000 156 -8.5472 2.00000 157 -8.4714 2.00000 158 -8.3824 2.00000 159 -8.3551 2.00000 160 -8.3225 2.00000 161 -8.2833 2.00000 162 -8.1526 2.00000 163 -7.9666 2.00000 164 -7.9653 2.00000 165 -7.6709 2.00000 166 -7.6504 2.00000 167 -7.3445 2.00000 168 -7.3423 2.00000 169 -7.3264 2.00000 170 -7.2930 2.00000 171 -7.2701 2.00000 172 -7.2471 2.00000 173 -7.1539 2.00000 174 -7.1396 2.00000 175 -7.0622 2.00000 176 -7.0582 2.00000 177 -6.9822 2.00000 178 -6.9372 2.00000 179 -6.9226 2.00000 180 -6.9079 2.00000 181 -6.9028 2.00000 182 -6.8406 2.00000 183 -6.8029 2.00000 184 -6.7977 2.00000 185 -6.7601 2.00000 186 -6.7032 2.00000 187 -6.6865 2.00000 188 -6.6780 2.00000 189 -6.6224 2.00000 190 -6.6110 2.00000 191 -6.6013 2.00000 192 -6.5865 2.00000 193 -6.5669 2.00000 194 -6.5528 2.00000 195 -6.5432 2.00000 196 -6.4740 2.00000 197 -6.4619 2.00000 198 -6.3762 2.00000 199 -6.3556 2.00000 200 -6.3540 2.00000 201 -6.3057 2.00000 202 -6.2915 2.00000 203 -6.2617 2.00000 204 -6.2570 2.00000 205 -6.2515 2.00000 206 -6.2185 2.00000 207 -6.1961 2.00000 208 -6.1906 2.00000 209 -6.0976 2.00000 210 -6.0897 2.00000 211 -6.0453 2.00000 212 -6.0266 2.00000 213 -5.9780 2.00000 214 -5.9574 2.00000 215 -5.9455 2.00000 216 -5.9014 2.00000 217 -5.8312 2.00000 218 -5.7568 2.00000 219 -5.7263 2.00000 220 -5.6987 2.00000 221 -5.6832 2.00000 222 -5.6708 2.00000 223 -5.6429 2.00000 224 -5.6254 2.00000 225 -5.6143 2.00000 226 -5.5485 2.00000 227 -5.4923 2.00000 228 -5.4542 2.00000 229 -5.4194 2.00000 230 -5.4061 2.00000 231 -5.4050 2.00000 232 -5.3764 2.00000 233 -5.3443 2.00000 234 -5.3327 2.00000 235 -5.2981 2.00000 236 -5.2813 2.00000 237 -5.2009 2.00000 238 -5.1989 2.00000 239 -5.1465 2.00000 240 -5.1432 2.00000 241 -5.1189 2.00000 242 -5.1168 2.00000 243 -4.9903 2.00000 244 -4.9733 2.00000 245 -4.9576 2.00000 246 -4.9450 2.00000 247 -4.9088 2.00000 248 -4.9046 2.00000 249 -4.8752 2.00000 250 -4.8697 2.00000 251 -4.8430 2.00000 252 -4.8328 2.00000 253 -4.7510 2.00000 254 -4.7385 2.00000 255 -4.6677 2.00000 256 -4.6625 2.00000 257 -4.6044 2.00000 258 -4.6013 2.00000 259 -4.5357 2.00000 260 -4.5353 2.00000 261 -4.4730 2.00000 262 -4.4611 2.00000 263 -4.4295 2.00000 264 -4.4171 2.00000 265 -4.4143 2.00000 266 -4.4015 2.00000 267 -4.3374 2.00000 268 -4.3243 2.00000 269 -4.2873 2.00000 270 -4.2454 2.00000 271 -4.1732 2.00000 272 -4.1683 2.00000 273 -4.0370 2.00000 274 -4.0238 2.00000 275 -3.9238 2.00000 276 -3.9234 2.00000 277 -3.8081 2.00000 278 -3.7959 2.00000 279 -3.6388 2.00000 280 -3.6333 2.00000 281 0.5451 0.00000 282 0.8246 0.00000 283 1.3019 0.00000 284 1.3280 0.00000 285 1.6687 0.00000 286 1.6784 0.00000 287 1.9239 0.00000 288 2.3110 0.00000 289 2.3349 0.00000 290 2.5230 0.00000 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----------------------------------------------------------------------------------------------- 0.122E-04 0.507E-04 -.161E-03 0.298E-12 -.808E-12 0.227E-11 -.115E-13 -.215E-13 0.306E-13 0.154E-05 -.921E-06 0.483E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28610 8.03934 3.62877 -0.001523 -0.004865 0.032725 5.22892 8.14963 6.18815 0.004531 0.001039 -0.036151 5.65220 12.95614 6.41194 -0.029989 -0.004749 -0.078343 5.56770 2.82525 5.69512 -0.018468 -0.005188 0.019557 0.11550 -0.01154 6.33195 0.001523 0.004865 -0.032725 3.17268 -0.12183 3.77257 -0.004531 -0.001039 0.036151 2.83390 5.20255 4.26560 0.018468 0.005188 -0.019557 2.74940 11.12726 3.54878 0.029989 0.004749 0.078343 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.89645 4.05820 0.88147 0.104715 0.163383 0.051671 1.90483 12.92654 8.55104 -0.075535 -0.027068 -0.015208 5.77445 0.40054 1.58286 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3.41454 0.034390 -0.025118 -0.008255 4.54760 11.52965 8.86918 0.162331 0.089642 0.121497 4.52364 4.20204 8.88752 0.051397 0.095446 -0.133600 0.00152 12.37665 8.49145 0.031003 -0.013877 -0.014381 8.52995 3.98786 8.53391 -0.011523 -0.023275 0.015793 7.25493 12.99296 8.46492 -0.064332 0.050152 0.023655 6.93394 2.34839 7.96489 0.038106 0.004599 0.091851 8.99398 14.72515 8.54646 -0.018141 -0.035491 -0.029804 9.21207 1.61805 8.59183 0.258627 -0.191565 0.171157 3.79574 9.20342 8.61701 -0.035336 -0.081522 0.036026 4.44179 6.60640 8.37437 -0.002043 -0.006919 0.117065 2.30116 11.04269 8.14434 0.064487 -0.058921 -0.026419 2.41534 5.39781 8.36532 -0.067571 0.043903 -0.008304 8.65891 13.44293 6.50958 0.025908 -0.018559 -0.069139 8.78957 2.63782 6.44336 0.091032 -0.013938 0.179878 4.19033 10.57422 6.64320 -0.093663 -0.021567 0.075193 4.09890 4.96039 6.61339 0.020494 -0.099200 -0.087305 0.79386 7.98878 9.13724 -0.137179 0.332163 0.156612 3.00991 6.60893 0.03489 -0.000809 -0.006408 -0.033645 7.53517 10.78436 5.79115 0.020792 0.008796 0.041670 7.35503 5.06279 5.76699 0.123475 -0.264219 0.072627 1.70713 14.35047 9.91512 -0.106632 -0.092577 -0.021212 2.29094 0.82290 9.70627 -0.202048 0.054081 -0.042044 7.45904 10.22220 9.30078 0.060407 -0.059836 -0.014522 6.70587 5.90004 9.58526 -0.050990 0.073555 0.009789 0.89987 10.91595 5.87733 0.009434 0.077076 0.011730 0.69026 5.08232 6.18397 0.064737 -0.141126 0.101515 2.99083 8.30130 2.93283 0.113450 -0.003392 -0.070311 3.87796 3.82576 1.07321 -0.051397 -0.095446 0.133600 3.85400 12.55375 1.09155 -0.162331 -0.089642 -0.121497 9.47348 4.03994 1.42681 0.011523 0.023275 -0.015793 8.40008 11.70675 1.46927 -0.031003 0.013877 0.014381 1.46766 5.67941 1.99583 -0.038106 -0.004599 -0.091851 1.14667 11.09044 1.49580 0.064332 -0.050152 -0.023655 8.79137 6.40975 1.36890 -0.258627 0.191565 -0.171157 9.00945 9.35825 1.41426 0.018141 0.035491 0.029804 3.95981 1.42140 1.58636 0.002043 0.006919 -0.117065 4.60586 14.87998 1.34371 0.035336 0.081522 -0.036026 5.98626 2.62999 1.59540 0.067571 -0.043903 0.008304 6.10044 13.04071 1.81639 -0.064487 0.058921 0.026419 9.21386 5.38998 3.51736 -0.091032 0.013938 -0.179878 9.34452 10.64047 3.45115 -0.025908 0.018559 0.069139 4.30270 3.06741 3.34734 -0.020494 0.099200 0.087305 4.21127 13.50918 3.31752 0.093663 0.021567 -0.075193 7.60774 0.03902 0.82348 0.137179 -0.332163 -0.156612 5.39169 1.41887 9.92584 0.000809 0.006408 0.033645 1.04657 2.96501 4.19373 -0.123475 0.264219 -0.072627 0.86643 13.29904 4.16958 -0.020792 -0.008796 -0.041670 6.11066 7.20490 0.25446 0.202048 -0.054081 0.042044 6.69447 9.73293 0.04561 0.106632 0.092577 0.021212 1.69573 2.12776 0.37546 0.050990 -0.073555 -0.009789 0.94256 13.86120 0.65994 -0.060407 0.059836 0.014522 7.71134 2.94548 3.77676 -0.064737 0.141126 -0.101515 7.50173 13.16745 4.08339 -0.009434 -0.077076 -0.011730 5.41077 -0.27350 7.02790 -0.113450 0.003392 0.070311 0.04469 7.92443 8.46927 0.024537 -0.019268 -0.024036 0.55772 8.75963 9.69669 0.121513 -0.235086 -0.226209 2.53149 6.91283 0.83784 0.005724 -0.032668 0.006914 2.82207 7.29118 -0.63452 0.040502 -0.082642 0.009678 6.92922 10.44434 5.08273 0.021171 0.007426 -0.007620 6.77880 5.47587 5.06288 -0.157700 0.118149 -0.189269 7.73649 10.06251 6.42775 -0.009883 0.039596 0.004240 7.66735 5.82656 6.31172 0.065584 0.143435 0.098309 2.08054 15.28727 9.84131 0.176976 0.130280 -0.003426 3.14722 1.18305 9.41249 0.111711 0.107385 -0.002074 0.74152 14.53739 9.75562 -0.120057 -0.018620 -0.004152 1.57776 1.28765 9.21125 0.197495 -0.121720 0.105209 8.02910 11.00814 9.18348 -0.029109 -0.077730 -0.015519 7.45202 6.40828 9.21407 0.170579 -0.028717 -0.037194 6.56779 10.62315 9.33717 0.013993 -0.008602 0.018663 5.89179 6.39041 9.28131 -0.109082 0.011645 0.017443 0.89428 9.95289 5.72466 -0.027451 -0.122357 -0.081022 0.75333 6.06096 6.16968 -0.003940 0.132681 -0.017624 1.37862 11.00148 6.74804 -0.008915 0.081743 0.088396 1.07664 4.82830 7.05519 -0.047909 0.021957 -0.124950 2.64099 8.06796 3.81478 -0.010050 0.010741 0.062648 3.94201 8.05757 2.98506 -0.092942 -0.004426 0.001381 8.35691 0.10337 1.49146 -0.024537 0.019268 0.024036 7.84388 -0.73183 0.26404 -0.121513 0.235086 0.226209 5.87011 1.11497 9.12288 -0.005724 0.032668 -0.006914 5.57953 0.73662 10.59524 -0.040502 0.082642 -0.009678 1.62280 2.55193 4.89784 0.157700 -0.118149 0.189269 1.47238 13.63906 4.87799 -0.021171 -0.007426 0.007620 0.73425 2.20124 3.64900 -0.065584 -0.143435 -0.098309 0.66511 14.02089 3.53298 0.009883 -0.039596 -0.004240 5.25438 6.84475 0.54824 -0.111711 -0.107385 0.002074 6.32106 8.79613 0.11941 -0.176976 -0.130280 0.003426 6.82384 6.74015 0.74948 -0.197495 0.121720 -0.105209 7.66008 9.54601 0.20511 0.120057 0.018620 0.004152 0.94958 1.61952 0.74666 -0.170579 0.028717 0.037194 0.37251 13.07526 0.77725 0.029109 0.077730 0.015519 2.50981 1.63739 0.67942 0.109082 -0.011645 -0.017443 1.83382 13.46025 0.62356 -0.013993 0.008602 -0.018663 7.64827 1.96684 3.79104 0.003940 -0.132681 0.017624 7.50732 14.13051 4.23606 0.027451 0.122357 0.081022 7.32496 3.19950 2.90554 0.047909 -0.021957 0.124950 7.02298 13.08192 3.21268 0.008915 -0.081743 -0.088396 5.76061 -0.04016 6.14594 0.010050 -0.010741 -0.062648 4.45959 -0.02977 6.97566 0.092942 0.004426 -0.001381 ----------------------------------------------------------------------------------- total drift: 0.000014 0.000050 -0.000156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4272318845 eV energy without entropy= -677.4272318845 energy(sigma->0) = -677.42723188 d Force = 0.1951182E-01[-0.185E-02, 0.409E-01] d Energy = 0.1998556E-01-0.474E-03 d Force =-0.9301201E+02[-0.927E+02,-0.933E+02] d Ewald =-0.9301149E+02-0.515E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5480996E-02 (-0.2608595E+00) number of electron 560.0000033 magnetization augmentation part 34.7058510 magnetization free energy = -0.668140717610E+03 energy without entropy= -0.668140717610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5309793E-02 (-0.6001806E-02) number of electron 560.0000033 magnetization augmentation part 34.7081906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 0.9375 free energy = -0.668146027402E+03 energy without entropy= -0.668146027402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2500822E-03 (-0.1529833E-03) number of electron 560.0000033 magnetization augmentation part 34.7062873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 1.0455 1.7517 free energy = -0.668145777320E+03 energy without entropy= -0.668145777320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3963865E-04 (-0.1157045E-03) number of electron 560.0000033 magnetization augmentation part 34.7051181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 2.0794 0.8908 0.8908 free energy = -0.668145737681E+03 energy without entropy= -0.668145737681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6286456E-05 (-0.1701430E-04) number of electron 560.0000033 magnetization augmentation part 34.7051181 magnetization free energy = -0.668145743968E+03 energy without entropy= -0.668145743968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7807 2 -39.1009 3 -38.3891 4 -38.7802 5 -38.7807 6 -39.1009 7 -38.7802 8 -38.3891 9 -42.6847 10 -42.6517 11 -44.1855 12 -43.2633 13 -43.8841 14 -43.8841 15 -43.2633 16 -44.1855 17 -97.7492 18 -98.5011 19 -98.2846 20 -98.9287 21 -98.5011 22 -97.7492 23 -98.9287 24 -98.2846 25 -97.8752 26 -97.2390 27 -97.5433 28 -96.6408 29 -97.8752 30 -97.2390 31 -96.6408 32 -97.5433 33 -77.6207 34 -78.7286 35 -77.6087 36 -78.1136 37 -77.1208 38 -78.2163 39 -77.2462 40 -77.8779 41 -78.1881 42 -78.6506 43 -78.2136 44 -78.5285 45 -77.6072 46 -78.2993 47 -77.7284 48 -78.3267 49 -79.6540 50 -78.3540 51 -79.0531 52 -78.7869 53 -78.3840 54 -78.1267 55 -77.0177 56 -79.5191 57 -78.7728 58 -79.0985 59 -78.1056 60 -78.7286 61 -77.6207 62 -78.1136 63 -77.6087 64 -78.2163 65 -77.1208 66 -77.8779 67 -77.2462 68 -78.6506 69 -78.1881 70 -78.5286 71 -78.2136 72 -78.2993 73 -77.6072 74 -78.3267 75 -77.7284 76 -79.6540 77 -78.3540 78 -78.7869 79 -79.0531 80 -78.1267 81 -78.3840 82 -79.5191 83 -77.0177 84 -79.0985 85 -78.7728 86 -78.1056 87 -42.5208 88 -43.3718 89 -41.8620 90 -42.3780 91 -42.5105 92 -41.9468 93 -42.6138 94 -42.2613 95 -41.2535 96 -41.8488 97 -41.7866 98 -41.7097 99 -40.8935 100 -43.1597 101 -40.9044 102 -42.5926 103 -42.6460 104 -42.7159 105 -41.8803 106 -42.5129 107 -42.1849 108 -41.8444 109 -42.5208 110 -43.3719 111 -41.8620 112 -42.3780 113 -41.9468 114 -42.5105 115 -42.2613 116 -42.6137 117 -41.8487 118 -41.2536 119 -41.7098 120 -41.7866 121 -43.1598 122 -40.8934 123 -42.5926 124 -40.9044 125 -42.7159 126 -42.6459 127 -42.5129 128 -41.8804 129 -42.1848 130 -41.8444 E-fermi : -3.3653 XC(G=0): -4.1738 alpha+bet : -3.3226 Fermi energy: -3.3653257206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8364 2.00000 2 -31.8364 2.00000 3 -31.5294 2.00000 4 -31.5198 2.00000 5 -31.5147 2.00000 6 -31.5147 2.00000 7 -31.1214 2.00000 8 -31.1198 2.00000 9 -27.3635 2.00000 10 -27.3626 2.00000 11 -26.9540 2.00000 12 -26.9516 2.00000 13 -26.6988 2.00000 14 -26.6986 2.00000 15 -26.1848 2.00000 16 -26.1829 2.00000 17 -24.1820 2.00000 18 -24.1820 2.00000 19 -24.1741 2.00000 20 -24.1741 2.00000 21 -23.8395 2.00000 22 -23.7917 2.00000 23 -23.7277 2.00000 24 -23.6717 2.00000 25 -23.4903 2.00000 26 -23.4618 2.00000 27 -23.4387 2.00000 28 -23.4366 2.00000 29 -23.3722 2.00000 30 -23.3645 2.00000 31 -23.1724 2.00000 32 -23.1724 2.00000 33 -23.1690 2.00000 34 -23.1686 2.00000 35 -23.0644 2.00000 36 -23.0636 2.00000 37 -22.9440 2.00000 38 -22.9413 2.00000 39 -22.8754 2.00000 40 -22.8754 2.00000 41 -22.8262 2.00000 42 -22.8262 2.00000 43 -22.7991 2.00000 44 -22.7942 2.00000 45 -22.6531 2.00000 46 -22.6524 2.00000 47 -22.5847 2.00000 48 -22.5847 2.00000 49 -22.4838 2.00000 50 -22.4838 2.00000 51 -22.3971 2.00000 52 -22.3960 2.00000 53 -22.3875 2.00000 54 -22.3862 2.00000 55 -22.0672 2.00000 56 -22.0666 2.00000 57 -22.0053 2.00000 58 -22.0022 2.00000 59 -21.8865 2.00000 60 -21.8855 2.00000 61 -21.6802 2.00000 62 -21.6799 2.00000 63 -17.5275 2.00000 64 -17.5268 2.00000 65 -17.2147 2.00000 66 -17.2143 2.00000 67 -16.8356 2.00000 68 -16.8352 2.00000 69 -16.3227 2.00000 70 -16.3195 2.00000 71 -15.4102 2.00000 72 -15.4089 2.00000 73 -15.3151 2.00000 74 -15.3149 2.00000 75 -15.2834 2.00000 76 -15.2820 2.00000 77 -15.1617 2.00000 78 -15.1026 2.00000 79 -15.0792 2.00000 80 -15.0751 2.00000 81 -15.0713 2.00000 82 -15.0432 2.00000 83 -15.0362 2.00000 84 -15.0272 2.00000 85 -15.0149 2.00000 86 -15.0095 2.00000 87 -14.9473 2.00000 88 -14.9362 2.00000 89 -14.6736 2.00000 90 -14.6692 2.00000 91 -14.6385 2.00000 92 -14.6378 2.00000 93 -14.6353 2.00000 94 -14.6100 2.00000 95 -13.0168 2.00000 96 -13.0146 2.00000 97 -12.6465 2.00000 98 -12.6165 2.00000 99 -12.5951 2.00000 100 -12.5589 2.00000 101 -11.9238 2.00000 102 -11.9227 2.00000 103 -11.9091 2.00000 104 -11.8904 2.00000 105 -11.8563 2.00000 106 -11.8425 2.00000 107 -11.7109 2.00000 108 -11.6860 2.00000 109 -11.5743 2.00000 110 -11.5081 2.00000 111 -11.2688 2.00000 112 -11.1902 2.00000 113 -11.1608 2.00000 114 -11.1599 2.00000 115 -10.9366 2.00000 116 -10.9236 2.00000 117 -10.7667 2.00000 118 -10.7609 2.00000 119 -10.7277 2.00000 120 -10.7167 2.00000 121 -10.6727 2.00000 122 -10.6598 2.00000 123 -10.6148 2.00000 124 -10.6127 2.00000 125 -10.4012 2.00000 126 -10.3887 2.00000 127 -10.3251 2.00000 128 -10.2560 2.00000 129 -10.2148 2.00000 130 -10.1657 2.00000 131 -10.0725 2.00000 132 -10.0595 2.00000 133 -10.0029 2.00000 134 -9.9948 2.00000 135 -9.8268 2.00000 136 -9.7735 2.00000 137 -9.6382 2.00000 138 -9.5388 2.00000 139 -9.5329 2.00000 140 -9.5321 2.00000 141 -9.4672 2.00000 142 -9.4543 2.00000 143 -9.3803 2.00000 144 -9.3683 2.00000 145 -9.3468 2.00000 146 -9.2980 2.00000 147 -9.2236 2.00000 148 -9.1953 2.00000 149 -9.1157 2.00000 150 -9.0734 2.00000 151 -9.0720 2.00000 152 -8.9306 2.00000 153 -8.9112 2.00000 154 -8.8506 2.00000 155 -8.7512 2.00000 156 -8.5516 2.00000 157 -8.4726 2.00000 158 -8.3833 2.00000 159 -8.3562 2.00000 160 -8.3245 2.00000 161 -8.2839 2.00000 162 -8.1551 2.00000 163 -7.9677 2.00000 164 -7.9662 2.00000 165 -7.6747 2.00000 166 -7.6544 2.00000 167 -7.3482 2.00000 168 -7.3447 2.00000 169 -7.3313 2.00000 170 -7.2959 2.00000 171 -7.2724 2.00000 172 -7.2483 2.00000 173 -7.1552 2.00000 174 -7.1424 2.00000 175 -7.0638 2.00000 176 -7.0588 2.00000 177 -6.9832 2.00000 178 -6.9389 2.00000 179 -6.9246 2.00000 180 -6.9098 2.00000 181 -6.9041 2.00000 182 -6.8413 2.00000 183 -6.8043 2.00000 184 -6.7996 2.00000 185 -6.7632 2.00000 186 -6.7071 2.00000 187 -6.6887 2.00000 188 -6.6792 2.00000 189 -6.6247 2.00000 190 -6.6145 2.00000 191 -6.6032 2.00000 192 -6.5871 2.00000 193 -6.5701 2.00000 194 -6.5528 2.00000 195 -6.5435 2.00000 196 -6.4760 2.00000 197 -6.4640 2.00000 198 -6.3762 2.00000 199 -6.3603 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0.354E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28666 8.03964 3.62771 -0.001827 -0.006709 0.034495 5.22865 8.14930 6.18739 0.004804 0.000751 -0.034535 5.64863 12.95477 6.40883 -0.022095 -0.002571 -0.077399 5.56722 2.82508 5.69619 -0.019698 -0.005275 0.020096 0.11494 -0.01184 6.33301 0.001827 0.006709 -0.034495 3.17295 -0.12150 3.77333 -0.004804 -0.000751 0.034535 2.83438 5.20272 4.26453 0.019698 0.005275 -0.020096 2.75297 11.12863 3.55190 0.022095 0.002571 0.077399 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.89672 4.05888 0.88321 0.112335 0.149644 0.037659 1.90111 12.92757 8.55016 -0.061403 -0.031169 -0.010281 5.77480 0.40088 1.58427 0.040284 -0.013567 0.008504 2.62680 7.62692 8.37646 -0.040284 0.013567 -0.008504 6.50049 11.15583 1.41056 0.061403 0.031169 0.010281 6.50488 3.96892 9.07751 -0.112335 -0.149644 -0.037659 8.57906 13.39772 8.02704 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0.032780 -0.002007 5.57480 0.74332 10.59588 -0.039657 0.083458 -0.008912 1.62268 2.55199 4.89750 0.129456 -0.092072 0.153361 1.47193 13.64016 4.87729 -0.016347 -0.004088 0.014515 0.73418 2.20118 3.64786 -0.057732 -0.115423 -0.081990 0.66543 14.01940 3.53118 0.008367 -0.030262 -0.010206 5.25152 6.84219 0.54417 -0.094808 -0.095763 -0.003922 6.32201 8.79732 0.11852 -0.173090 -0.117718 -0.001666 6.81998 6.74235 0.74896 -0.153628 0.088084 -0.076828 7.66284 9.54458 0.20595 0.127170 0.018670 0.002662 0.94925 1.62078 0.74716 -0.165336 0.031740 0.033919 0.37158 13.07664 0.77984 0.022911 0.066128 0.015200 2.50946 1.63741 0.68076 0.113440 -0.013576 -0.018060 1.83317 13.46169 0.62538 -0.026509 0.011315 -0.019687 7.64914 1.96664 3.79136 0.004064 -0.121496 0.016367 7.50746 14.12885 4.23781 0.025909 0.106339 0.076826 7.32287 3.20021 2.90813 0.039137 -0.019078 0.102315 7.02369 13.08271 3.21084 0.011077 -0.083152 -0.084804 5.76121 -0.04086 6.14651 0.004835 -0.014356 -0.049772 4.46002 -0.02862 6.97589 0.077665 0.007601 -0.001237 ----------------------------------------------------------------------------------- total drift: 0.000012 0.000065 -0.000137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4406687391 eV energy without entropy= -677.4406687391 energy(sigma->0) = -677.44066874 d Force = 0.1317513E-01[ 0.119E-01, 0.144E-01] d Energy = 0.1343685E-01-0.262E-03 d Force =-0.2243730E+02[-0.224E+02,-0.225E+02] d Ewald =-0.2243731E+02 0.111E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013437 1 .order -0.013175 -0.014442 -0.011908 (g-gl).g = 0.170E+00 g.g = 0.170E+00 gl.gl = 0.859E-01 g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho =-0.284E-02 gamma = 1.97809 trial = 0.08785 opt step = 0.35139 (harmonic = 0.50057) maximal distance =0.03037427 next E = -677.468380 (d E = -0.04115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2940669E-01 (-0.2340166E+01) number of electron 560.0000050 magnetization augmentation part 34.7002502 magnetization free energy = -0.668116330993E+03 energy without entropy= -0.668116330993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4843242E-01 (-0.5472383E-01) number of electron 560.0000050 magnetization augmentation part 34.7099006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 free energy = -0.668164763416E+03 energy without entropy= -0.668164763416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2559899E-02 (-0.1307726E-02) number of electron 560.0000050 magnetization augmentation part 34.7023955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 1.0326 1.7935 free energy = -0.668162203517E+03 energy without entropy= -0.668162203517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5500573E-03 (-0.1064559E-02) number of electron 560.0000050 magnetization augmentation part 34.6973159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 2.0734 0.9014 0.9014 free energy = -0.668161653460E+03 energy without entropy= -0.668161653460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7441551E-04 (-0.1674233E-03) number of electron 560.0000050 magnetization augmentation part 34.6986922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.4233 1.0150 1.0150 0.8758 free energy = -0.668161579044E+03 energy without entropy= -0.668161579044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6597104E-04 (-0.7241262E-04) number of electron 560.0000050 magnetization augmentation part 34.6986922 magnetization free energy = -0.668161645015E+03 energy without entropy= -0.668161645015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7852 2 -39.1099 3 -38.4058 4 -38.7868 5 -38.7852 6 -39.1099 7 -38.7868 8 -38.4058 9 -42.6909 10 -42.6448 11 -44.1810 12 -43.2709 13 -43.8874 14 -43.8874 15 -43.2709 16 -44.1810 17 -97.7664 18 -98.5083 19 -98.2972 20 -98.9320 21 -98.5083 22 -97.7664 23 -98.9320 24 -98.2972 25 -97.8753 26 -97.2437 27 -97.5588 28 -96.6491 29 -97.8753 30 -97.2437 31 -96.6491 32 -97.5588 33 -77.6240 34 -78.7337 35 -77.6262 36 -78.1021 37 -77.1327 38 -78.2351 39 -77.2685 40 -77.8503 41 -78.1794 42 -78.6515 43 -78.2289 44 -78.5347 45 -77.6210 46 -78.3347 47 -77.7519 48 -78.3304 49 -79.6389 50 -78.3848 51 -79.0659 52 -78.7767 53 -78.3924 54 -78.1267 55 -77.0283 56 -79.5117 57 -78.7779 58 -79.1027 59 -78.1055 60 -78.7337 61 -77.6240 62 -78.1021 63 -77.6262 64 -78.2351 65 -77.1327 66 -77.8503 67 -77.2685 68 -78.6515 69 -78.1794 70 -78.5347 71 -78.2289 72 -78.3347 73 -77.6210 74 -78.3304 75 -77.7519 76 -79.6389 77 -78.3848 78 -78.7767 79 -79.0659 80 -78.1267 81 -78.3924 82 -79.5117 83 -77.0283 84 -79.1027 85 -78.7779 86 -78.1055 87 -42.5250 88 -43.3909 89 -41.8789 90 -42.4007 91 -42.5326 92 -41.8960 93 -42.6378 94 -42.2174 95 -41.2586 96 -41.8270 97 -41.7936 98 -41.7556 99 -40.9131 100 -43.1485 101 -40.9044 102 -42.5899 103 -42.6379 104 -42.7130 105 -41.8813 106 -42.5349 107 -42.1723 108 -41.8583 109 -42.5250 110 -43.3910 111 -41.8788 112 -42.4007 113 -41.8961 114 -42.5326 115 -42.2174 116 -42.6378 117 -41.8270 118 -41.2586 119 -41.7556 120 -41.7936 121 -43.1486 122 -40.9130 123 -42.5899 124 -40.9044 125 -42.7130 126 -42.6378 127 -42.5348 128 -41.8813 129 -42.1722 130 -41.8582 E-fermi : -3.3687 XC(G=0): -4.1742 alpha+bet : -3.3226 Fermi energy: -3.3687063993 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8452 2.00000 2 -31.8451 2.00000 3 -31.5360 2.00000 4 -31.5264 2.00000 5 -31.5196 2.00000 6 -31.5196 2.00000 7 -31.1379 2.00000 8 -31.1362 2.00000 9 -27.3679 2.00000 10 -27.3670 2.00000 11 -26.9589 2.00000 12 -26.9564 2.00000 13 -26.6792 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251608 Edisp (eV): -9.30377 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 101972.25192101674.33583************ -363.03245 -91.25730 747.60010 Hartree111106.22803110858.22470************ -164.38032 -100.97552 471.87963 E(xc) -2505.69091 -2506.45522 -2506.96249 -0.23973 -1.40082 2.93178 Local ************************207976.23304 498.33648 153.02353 -1136.38326 n-local -673.08050 -677.20314 -679.89870 -3.08149 8.00641 -3.54041 augment 154.45240 156.28929 162.43555 1.79362 1.40554 -4.26780 Kinetic 10196.38577 10232.94085 10278.26175 34.05778 33.61871 -78.98846 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.11050 -9.75188 -8.00558 -0.59554 0.12075 0.55984 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-0.034085 0.66639 14.01492 3.52580 0.004446 -0.003680 -0.028784 5.24292 6.83453 0.53197 -0.040129 -0.061108 -0.022048 6.32484 8.80090 0.11583 -0.160232 -0.078524 -0.017884 6.80839 6.74898 0.74743 -0.023150 -0.011005 0.009374 7.67112 9.54030 0.20849 0.151611 0.018816 -0.000962 0.94825 1.62455 0.74868 -0.149102 0.041251 0.024127 0.36879 13.08081 0.78761 0.004218 0.032662 0.015339 2.50841 1.63746 0.68480 0.126346 -0.019328 -0.019827 1.83122 13.46600 0.63084 -0.066356 0.019890 -0.022404 7.65174 1.96604 3.79231 0.004272 -0.086984 0.012384 7.50788 14.12388 4.24307 0.021704 0.053436 0.062731 7.31659 3.20236 2.91591 0.012608 -0.010326 0.034503 7.02581 13.08506 3.20532 0.018723 -0.088050 -0.073440 5.76300 -0.04296 6.14822 -0.010861 -0.025135 -0.010861 4.46132 -0.02515 6.97659 0.031740 0.016823 -0.000927 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000100 -0.000059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4654186377 eV energy without entropy= -677.4654186377 energy(sigma->0) = -677.46541864 d Force = 0.2398380E-01[ 0.122E-01, 0.357E-01] d Energy = 0.2474990E-01-0.766E-03 d Force =-0.6706054E+02[-0.669E+02,-0.672E+02] d Ewald =-0.6706078E+02 0.238E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2196977E+00 (-0.9350698E+01) number of electron 560.0000021 magnetization augmentation part 34.6883073 magnetization free energy = -0.667941881328E+03 energy without entropy= -0.667941881328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1978175E+00 (-0.2237885E+00) number of electron 560.0000021 magnetization augmentation part 34.7141487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.668139698812E+03 energy without entropy= -0.668139698812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9921519E-02 (-0.5692503E-02) number of electron 560.0000021 magnetization augmentation part 34.6932067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 1.0385 1.7221 free energy = -0.668129777293E+03 energy without entropy= -0.668129777293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2503788E-02 (-0.4389134E-02) number of electron 560.0000021 magnetization augmentation part 34.6798850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 2.0703 0.8956 0.8956 free energy = -0.668127273506E+03 energy without entropy= -0.668127273506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3206256E-03 (-0.7000981E-03) number of electron 560.0000021 magnetization augmentation part 34.6829860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.4375 1.0017 1.0017 0.8738 free energy = -0.668126952880E+03 energy without entropy= -0.668126952880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2124746E-03 (-0.3022303E-03) number of electron 560.0000021 magnetization augmentation part 34.6840631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 2.4967 1.0227 1.0227 0.9970 0.9970 free energy = -0.668127165355E+03 energy without entropy= -0.668127165355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1184031E-03 (-0.2602761E-04) number of electron 560.0000021 magnetization augmentation part 34.6846370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 2.7102 1.3200 1.3200 0.9603 0.9603 0.8058 free energy = -0.668127283758E+03 energy without entropy= -0.668127283758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1707972E-03 (-0.7971096E-05) number of electron 560.0000021 magnetization augmentation part 34.6849072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 2.6109 1.8440 0.9897 0.9897 1.1102 1.1102 0.9135 free energy = -0.668127454555E+03 energy without entropy= -0.668127454555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1331857E-03 (-0.2660044E-05) number of electron 560.0000021 magnetization augmentation part 34.6849166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.6231 2.0370 1.2879 1.2879 0.9715 0.9715 0.9233 0.8340 free energy = -0.668127587741E+03 energy without entropy= -0.668127587741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1059018E-03 (-0.1090653E-05) number of electron 560.0000021 magnetization augmentation part 34.6848835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.6952 2.2590 1.5420 1.4027 0.9548 0.9548 0.9190 0.9190 0.7856 free energy = -0.668127693643E+03 energy without entropy= -0.668127693643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1017892E-03 (-0.9717444E-06) number of electron 560.0000021 magnetization augmentation part 34.6848732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.8491 2.4466 1.9447 0.9766 0.9766 1.3784 1.0918 1.0918 0.8410 0.7019 free energy = -0.668127795432E+03 energy without entropy= -0.668127795432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.8268107E-04 (-0.1016803E-05) number of electron 560.0000021 magnetization augmentation part 34.6848732 magnetization free energy = -0.668127878113E+03 energy without entropy= -0.668127878113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7993 2 -39.1329 3 -38.4458 4 -38.8052 5 -38.7993 6 -39.1329 7 -38.8052 8 -38.4458 9 -42.7106 10 -42.6346 11 -44.1747 12 -43.2933 13 -43.8950 14 -43.8950 15 -43.2933 16 -44.1747 17 -97.8073 18 -98.5266 19 -98.3241 20 -98.9422 21 -98.5266 22 -97.8073 23 -98.9422 24 -98.3242 25 -97.8799 26 -97.2571 27 -97.5966 28 -96.6707 29 -97.8799 30 -97.2571 31 -96.6707 32 -97.5966 33 -77.6272 34 -78.7551 35 -77.6756 36 -78.0891 37 -77.1565 38 -78.2844 39 -77.3300 40 -77.7974 41 -78.1678 42 -78.6569 43 -78.2563 44 -78.5526 45 -77.6452 46 -78.4027 47 -77.8096 48 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----------------------------------------------------------------------------------------------- 0.110E-04 0.754E-04 -.636E-04 0.711E-13 -.222E-12 -.367E-11 0.977E-14 0.195E-13 -.545E-13 0.333E-07 0.388E-07 0.147E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29171 8.04232 3.61820 -0.005124 -0.025006 0.053179 5.22621 8.14635 6.18054 0.007348 -0.001790 -0.022007 5.61650 12.94244 6.38081 0.028584 0.032376 -0.061555 5.56289 2.82353 5.70584 -0.022530 -0.014142 0.016421 0.10989 -0.01452 6.34252 0.005124 0.025006 -0.053179 3.17539 -0.11855 3.78018 -0.007348 0.001790 0.022007 2.83871 5.20427 4.25489 0.022530 0.014142 -0.016421 2.78510 11.14096 3.57992 -0.028584 -0.032376 0.061555 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.89921 4.06502 0.89892 0.188257 0.019595 -0.096071 1.86765 12.93691 8.54229 0.019485 -0.065252 0.032548 5.77794 0.40392 1.59692 0.129409 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-0.061196 0.029973 7.30404 3.20666 2.93147 -0.040966 0.006120 -0.097602 7.03006 13.08976 3.19428 0.034417 -0.096865 -0.046593 5.76657 -0.04716 6.15164 -0.042569 -0.046190 0.066155 4.46390 -0.01821 6.97797 -0.056646 0.035376 -0.000455 ----------------------------------------------------------------------------------- total drift: 0.000011 0.000075 -0.000049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4491973680 eV energy without entropy= -677.4491973680 energy(sigma->0) = -677.44919737 d Force =-0.1596134E-01[-0.564E-01, 0.245E-01] d Energy =-0.1622127E-01 0.260E-03 d Force =-0.1329809E+03[-0.132E+03,-0.134E+03] d Ewald =-0.1329824E+03 0.151E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5395873E-01 (-0.4554419E+01) number of electron 560.0000047 magnetization augmentation part 34.6981988 magnetization free energy = -0.668073836701E+03 energy without entropy= -0.668073836701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9238385E-01 (-0.1035454E+00) number of electron 560.0000047 magnetization augmentation part 34.6950991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 0.9535 free energy = -0.668166220555E+03 energy without entropy= -0.668166220555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4489137E-02 (-0.2549998E-02) number of electron 560.0000047 magnetization augmentation part 34.6952707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.0427 1.7721 free energy = -0.668161731418E+03 energy without entropy= -0.668161731418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1232524E-02 (-0.1904193E-02) number of electron 560.0000047 magnetization augmentation part 34.6968773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.0705 0.8936 0.8936 free energy = -0.668160498894E+03 energy without entropy= -0.668160498894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1531384E-03 (-0.3039375E-03) number of electron 560.0000047 magnetization augmentation part 34.6961023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.3629 1.0172 1.0172 0.8639 free energy = -0.668160345755E+03 energy without entropy= -0.668160345755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1975051E-04 (-0.1260574E-03) number of electron 560.0000047 magnetization augmentation part 34.6954459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.4475 1.0213 1.0213 0.9581 0.9581 free energy = -0.668160365506E+03 energy without entropy= -0.668160365506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total 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14.12088 4.24625 0.019159 0.020898 0.053765 7.31279 3.20367 2.92062 -0.003438 -0.005259 -0.006515 7.02710 13.08648 3.20198 0.022670 -0.090376 -0.066835 5.76408 -0.04423 6.14926 -0.020012 -0.031286 0.011817 4.46210 -0.02305 6.97700 0.005023 0.022513 -0.000879 ----------------------------------------------------------------------------------- total drift: -0.000020 0.000106 -0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4694859010 eV energy without entropy= -677.4694859010 energy(sigma->0) = -677.46948590 d Force = 0.1952030E-01[-0.295E-03, 0.393E-01] d Energy = 0.2028853E-01-0.768E-03 d Force = 0.9256728E+02[ 0.929E+02, 0.922E+02] d Ewald = 0.9256776E+02-0.481E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7410344E-02 (-0.1779788E+00) number of electron 560.0000041 magnetization augmentation part 34.6960612 magnetization free energy = -0.668167775849E+03 energy without entropy= -0.668167775849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3769942E-02 (-0.4238000E-02) number of electron 560.0000041 magnetization augmentation part 34.6956285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.668171545791E+03 energy without entropy= -0.668171545791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1919062E-03 (-0.1068538E-03) number of electron 560.0000041 magnetization augmentation part 34.6954435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 1.0233 1.8220 free energy = -0.668171353885E+03 energy without entropy= -0.668171353885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2387875E-05 (-0.8103089E-04) number of electron 560.0000041 magnetization augmentation part 34.6954435 magnetization free energy = -0.668171356272E+03 energy without entropy= -0.668171356272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7931 2 -39.1213 3 -38.4248 4 -38.7919 5 -38.7931 6 -39.1213 7 -38.7919 8 -38.4248 9 -42.6976 10 -42.6416 11 -44.1805 12 -43.2848 13 -43.8935 14 -43.8935 15 -43.2848 16 -44.1805 17 -97.7856 18 -98.5156 19 -98.3019 20 -98.9415 21 -98.5156 22 -97.7856 23 -98.9415 24 -98.3019 25 -97.8785 26 -97.2529 27 -97.5778 28 -96.6578 29 -97.8785 30 -97.2529 31 -96.6578 32 -97.5778 33 -77.6272 34 -78.7544 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-0.016282 -0.027421 1.82879 13.46996 0.63538 -0.060108 0.014348 -0.027566 7.65404 1.96498 3.79321 0.005562 -0.013755 0.009258 7.50841 14.11974 4.24809 0.014404 0.017592 0.045320 7.31110 3.20419 2.92262 -0.009815 -0.001829 -0.021858 7.02785 13.08635 3.19996 0.033349 -0.078664 -0.040942 5.76439 -0.04504 6.14981 -0.020248 -0.031595 0.014730 4.46248 -0.02194 6.97718 -0.007587 0.024929 -0.000260 ----------------------------------------------------------------------------------- total drift: -0.000023 0.000102 -0.000052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4820558209 eV energy without entropy= -677.4820558209 energy(sigma->0) = -677.48205582 d Force = 0.1198582E-01[ 0.100E-01, 0.139E-01] d Energy = 0.1256992E-01-0.584E-03 d Force =-0.2164339E+02[-0.216E+02,-0.217E+02] d Ewald =-0.2164340E+02 0.727E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012570 1 .order -0.011986 -0.013923 -0.010049 (g-gl).g = 0.688E-01 g.g = 0.804E-01 gl.gl = 0.170E+00 g(Force) = 0.804E-01 g(Stress)= 0.000E+00 ortho = 0.802E-03 gamma = 0.40477 trial = 0.17247 opt step = 0.33478 (harmonic = 0.61978) maximal distance =0.01265761 next E = -677.487271 (d E = -0.01779) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4394069E-02 (-0.1588430E+00) number of electron 560.0000034 magnetization augmentation part 34.6961469 magnetization free energy = -0.668175747954E+03 energy without entropy= -0.668175747954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3394740E-02 (-0.3897216E-02) number of electron 560.0000034 magnetization augmentation part 34.6956644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.668179142694E+03 energy without entropy= -0.668179142694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1867403E-03 (-0.1015365E-03) number of electron 560.0000034 magnetization augmentation part 34.6954750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 1.0086 1.8402 free energy = -0.668178955953E+03 energy without entropy= -0.668178955953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1104351E-04 (-0.8097127E-04) number of electron 560.0000034 magnetization augmentation part 34.6954750 magnetization free energy = -0.668178944910E+03 energy without entropy= -0.668178944910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7921 2 -39.1215 3 -38.4256 4 -38.7867 5 -38.7921 6 -39.1215 7 -38.7867 8 -38.4256 9 -42.6927 10 -42.6382 11 -44.1793 12 -43.2875 13 -43.8953 14 -43.8953 15 -43.2875 16 -44.1793 17 -97.7882 18 -98.5144 19 -98.2979 20 -98.9441 21 -98.5144 22 -97.7882 23 -98.9441 24 -98.2979 25 -97.8765 26 -97.2547 27 -97.5796 28 -96.6555 29 -97.8765 30 -97.2547 31 -96.6555 32 -97.5796 33 -77.6276 34 -78.7617 35 -77.6635 36 -78.0988 37 -77.1474 38 -78.2480 39 -77.3102 40 -77.8446 41 -78.1663 42 -78.6735 43 -78.2503 44 -78.5487 45 -77.6202 46 -78.3540 47 -77.7551 48 -78.3110 49 -79.6269 50 -78.4155 51 -79.0760 52 -78.7625 53 -78.4013 54 -78.1335 55 -77.0420 56 -79.4931 57 -78.7810 58 -79.1027 59 -78.1060 60 -78.7617 61 -77.6276 62 -78.0988 63 -77.6635 64 -78.2480 65 -77.1474 66 -77.8446 67 -77.3102 68 -78.6735 69 -78.1663 70 -78.5487 71 -78.2503 72 -78.3539 73 -77.6202 74 -78.3110 75 -77.7551 76 -79.6269 77 -78.4155 78 -78.7625 79 -79.0760 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311 3.4870 0.00000 312 3.4986 0.00000 313 3.5165 0.00000 314 3.5618 0.00000 315 3.5935 0.00000 316 3.6707 0.00000 317 3.7008 0.00000 318 3.7515 0.00000 319 3.7710 0.00000 320 3.7951 0.00000 321 3.7988 0.00000 322 3.8435 0.00000 323 3.9540 0.00000 324 3.9573 0.00000 325 4.0055 0.00000 326 4.0159 0.00000 327 4.0217 0.00000 328 4.0674 0.00000 329 4.1052 0.00000 330 4.1287 0.00000 331 4.1385 0.00000 332 4.1534 0.00000 333 4.1667 0.00000 334 4.2404 0.00000 335 4.2464 0.00000 336 4.2936 0.00000 337 4.3204 0.00000 338 4.3639 0.00000 339 4.3677 0.00000 340 4.3912 0.00000 341 4.3983 0.00000 342 4.4302 0.00000 343 4.4810 0.00000 344 4.4831 0.00000 345 4.5063 0.00000 346 4.5596 0.00000 347 4.5619 0.00000 348 4.5651 0.00000 349 4.5935 0.00000 350 4.6163 0.00000 351 4.6214 0.00000 352 4.6651 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8564 2.00000 2 -31.8564 2.00000 3 -31.5361 2.00000 4 -31.5271 2.00000 5 -31.5268 2.00000 6 -31.5263 2.00000 7 -31.1574 2.00000 8 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0.050940 0.018479 0.66751 14.01011 3.51912 0.003868 -0.005097 -0.028406 5.23321 6.82533 0.51777 -0.014768 -0.028527 -0.033183 6.32558 8.80404 0.11236 -0.108773 0.002413 -0.031453 6.79632 6.75526 0.74675 -0.016586 -0.020869 0.003605 7.68302 9.53582 0.21124 0.067702 0.024129 -0.014278 0.94487 1.62953 0.75066 -0.076688 0.067233 -0.000184 0.36558 13.08569 0.79655 0.020570 0.058613 0.005789 2.50937 1.63715 0.68895 0.075998 -0.010467 -0.031920 1.82761 13.47122 0.63655 -0.033759 0.005619 -0.029040 7.65472 1.96433 3.79353 0.006478 0.034174 0.009243 7.50866 14.11866 4.24982 0.009774 0.015295 0.037415 7.30951 3.20469 2.92451 -0.015951 0.001654 -0.035954 7.02856 13.08623 3.19806 0.043355 -0.067891 -0.016540 5.76468 -0.04581 6.15032 -0.020262 -0.031549 0.016952 4.46284 -0.02090 6.97735 -0.019199 0.027303 0.000360 ----------------------------------------------------------------------------------- total drift: -0.000022 0.000097 -0.000043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4911435893 eV energy without entropy= -677.4911435893 energy(sigma->0) = -677.49114359 d Force = 0.8255001E-02[ 0.705E-02, 0.946E-02] d Energy = 0.9087768E-02-0.833E-03 d Force =-0.2034877E+02[-0.203E+02,-0.204E+02] d Ewald =-0.2034878E+02 0.470E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5258788E-02 (-0.6338523E+00) number of electron 560.0000017 magnetization augmentation part 34.6969051 magnetization free energy = -0.668173697166E+03 energy without entropy= -0.668173697166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1352558E-01 (-0.1543667E-01) number of electron 560.0000017 magnetization augmentation part 34.6964072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.668187222744E+03 energy without entropy= -0.668187222744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8062612E-03 (-0.3911778E-03) number of electron 560.0000017 magnetization augmentation part 34.6955470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 1.0136 1.8400 free energy = -0.668186416483E+03 energy without entropy= -0.668186416483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1087170E-03 (-0.3074187E-03) number of electron 560.0000017 magnetization augmentation part 34.6956602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 2.0828 0.9134 0.9134 free energy = -0.668186307766E+03 energy without entropy= -0.668186307766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2953468E-04 (-0.4972661E-04) number of electron 560.0000017 magnetization augmentation part 34.6956602 magnetization free energy = -0.668186278231E+03 energy without entropy= -0.668186278231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7913 2 -39.1229 3 -38.4287 4 -38.7773 5 -38.7913 6 -39.1229 7 -38.7773 8 -38.4287 9 -42.6845 10 -42.6318 11 -44.1773 12 -43.2940 13 -43.8992 14 -43.8992 15 -43.2940 16 -44.1773 17 -97.7949 18 -98.5128 19 -98.2908 20 -98.9501 21 -98.5128 22 -97.7949 23 -98.9501 24 -98.2908 25 -97.8730 26 -97.2592 27 -97.5846 28 -96.6518 29 -97.8730 30 -97.2592 31 -96.6518 32 -97.5846 33 -77.6287 34 -78.7756 35 -77.6744 36 -78.0947 37 -77.1561 38 -78.2442 39 -77.3217 40 -77.8528 41 -78.1510 42 -78.6931 43 -78.2693 44 -78.5513 45 -77.6192 46 -78.3482 47 -77.7298 48 -78.2955 49 -79.6182 50 -78.4325 51 -79.0726 52 -78.7530 53 -78.3945 54 -78.1367 55 -77.0496 56 -79.4779 57 -78.7753 58 -79.0969 59 -78.1000 60 -78.7756 61 -77.6287 62 -78.0947 63 -77.6744 64 -78.2442 65 -77.1561 66 -77.8528 67 -77.3216 68 -78.6931 69 -78.1510 70 -78.5513 71 -78.2693 72 -78.3482 73 -77.6192 74 -78.2955 75 -77.7298 76 -79.6182 77 -78.4325 78 -78.7530 79 -79.0726 80 -78.1367 81 -78.3945 82 -79.4779 83 -77.0496 84 -79.0969 85 -78.7753 86 -78.1000 87 -42.4727 88 -43.4786 89 -41.9204 90 -42.4970 91 -42.5080 92 -41.8467 93 -42.6480 94 -42.1522 95 -41.2296 96 -41.8186 97 -41.7439 98 -41.7431 99 -40.9140 100 -43.0908 101 -40.9450 102 -42.5457 103 -42.6284 104 -42.6549 105 -41.8659 106 -42.5582 107 -42.1547 108 -41.8757 109 -42.4727 110 -43.4786 111 -41.9204 112 -42.4970 113 -41.8467 114 -42.5080 115 -42.1521 116 -42.6480 117 -41.8186 118 -41.2296 119 -41.7431 120 -41.7439 121 -43.0909 122 -40.9140 123 -42.5457 124 -40.9450 125 -42.6549 126 -42.6284 127 -42.5581 128 -41.8660 129 -42.1546 130 -41.8757 E-fermi : -3.3778 XC(G=0): -4.1676 alpha+bet : -3.3226 Fermi energy: -3.3777835599 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8575 2.00000 2 -31.8575 2.00000 3 -31.5271 2.00000 4 -31.5262 2.00000 5 -31.5260 2.00000 6 -31.5174 2.00000 7 -31.1603 2.00000 8 -31.1583 2.00000 9 -27.3749 2.00000 10 -27.3741 2.00000 11 -26.9612 2.00000 12 -26.9587 2.00000 13 -26.7019 2.00000 14 -26.7017 2.00000 15 -26.2266 2.00000 16 -26.2247 2.00000 17 -24.1904 2.00000 18 -24.1904 2.00000 19 -24.1140 2.00000 20 -24.1139 2.00000 21 -23.8307 2.00000 22 -23.7863 2.00000 23 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-0.054719 7.68970 9.53398 0.21243 -0.023267 0.029710 -0.024448 0.94219 1.63214 0.75168 -0.015885 0.086375 -0.017031 0.36409 13.08798 0.80065 0.046231 0.103495 -0.002567 2.51092 1.63682 0.69060 0.021441 0.000907 -0.041318 1.82525 13.47376 0.63887 0.019769 -0.011942 -0.032042 7.65609 1.96301 3.79415 0.007964 0.129865 0.009401 7.50917 14.11651 4.25328 0.000365 0.011006 0.021303 7.30633 3.20568 2.92829 -0.028596 0.008683 -0.064335 7.02997 13.08599 3.19426 0.062932 -0.046298 0.032140 5.76525 -0.04735 6.15136 -0.020286 -0.031701 0.021367 4.46356 -0.01882 6.97768 -0.042728 0.032110 0.001395 ----------------------------------------------------------------------------------- total drift: -0.000013 0.000082 -0.000038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5014697210 eV energy without entropy= -677.5014697210 energy(sigma->0) = -677.50146972 d Force = 0.9767521E-02[ 0.543E-02, 0.141E-01] d Energy = 0.1032613E-01-0.559E-03 d Force =-0.4063759E+02[-0.406E+02,-0.407E+02] d Ewald =-0.4063765E+02 0.525E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8951084E-02 (-0.3717082E+00) number of electron 560.0000006 magnetization augmentation part 34.6990799 magnetization free energy = -0.668195258849E+03 energy without entropy= -0.668195258849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7732343E-02 (-0.9109768E-02) number of electron 560.0000006 magnetization augmentation part 34.6983637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 0.9388 free energy = -0.668202991193E+03 energy without entropy= -0.668202991193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4169103E-03 (-0.2564253E-03) number of electron 560.0000006 magnetization augmentation part 34.6982697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 1.0655 1.6349 free energy = -0.668202574282E+03 energy without entropy= -0.668202574282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7635397E-04 (-0.1781321E-03) number of electron 560.0000006 magnetization augmentation part 34.6987941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 1.9734 0.9150 0.9150 free energy = -0.668202497928E+03 energy without entropy= -0.668202497928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1423657E-04 (-0.2555514E-04) number of electron 560.0000006 magnetization augmentation part 34.6987941 magnetization free energy = -0.668202483692E+03 energy without entropy= -0.668202483692E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7886 2 -39.1284 3 -38.4338 4 -38.7824 5 -38.7886 6 -39.1284 7 -38.7824 8 -38.4338 9 -42.6886 10 -42.6323 11 -44.1787 12 -43.2928 13 -43.8991 14 -43.8991 15 -43.2928 16 -44.1787 17 -97.7967 18 -98.5093 19 -98.2853 20 -98.9567 21 -98.5093 22 -97.7967 23 -98.9567 24 -98.2853 25 -97.8707 26 -97.2560 27 -97.5851 28 -96.6516 29 -97.8707 30 -97.2560 31 -96.6516 32 -97.5850 33 -77.6152 34 -78.7676 35 -77.6746 36 -78.1046 37 -77.1557 38 -78.2504 39 -77.3179 40 -77.8426 41 -78.1541 42 -78.6899 43 -78.2623 44 -78.5560 45 -77.6336 46 -78.3335 47 -77.7341 48 -78.3290 49 -79.6158 50 -78.4459 51 -79.0775 52 -78.7569 53 -78.3911 54 -78.1351 55 -77.0549 56 -79.4633 57 -78.7753 58 -79.0990 59 -78.0966 60 -78.7676 61 -77.6152 62 -78.1046 63 -77.6746 64 -78.2504 65 -77.1557 66 -77.8426 67 -77.3179 68 -78.6899 69 -78.1541 70 -78.5560 71 -78.2623 72 -78.3335 73 -77.6336 74 -78.3290 75 -77.7341 76 -79.6158 77 -78.4460 78 -78.7569 79 -79.0776 80 -78.1351 81 -78.3911 82 -79.4633 83 -77.0549 84 -79.0990 85 -78.7753 86 -78.0966 87 -42.4788 88 -43.4219 89 -41.9351 90 -42.4926 91 -42.5146 92 -41.8647 93 -42.6485 94 -42.1632 95 -41.2316 96 -41.8127 97 -41.7371 98 -41.7438 99 -40.9280 100 -43.0835 101 -40.9411 102 -42.5285 103 -42.6302 104 -42.6733 105 -41.8692 106 -42.5436 107 -42.1556 108 -41.8662 109 -42.4787 110 -43.4219 111 -41.9351 112 -42.4926 113 -41.8647 114 -42.5146 115 -42.1632 116 -42.6485 117 -41.8127 118 -41.2316 119 -41.7439 120 -41.7371 121 -43.0836 122 -40.9280 123 -42.5285 124 -40.9411 125 -42.6733 126 -42.6302 127 -42.5435 128 -41.8693 129 -42.1555 130 -41.8662 E-fermi : -3.3795 XC(G=0): -4.1750 alpha+bet : -3.3226 Fermi energy: -3.3794658335 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8627 2.00000 2 -31.8627 2.00000 3 -31.5319 2.00000 4 -31.5237 2.00000 5 -31.5236 2.00000 6 -31.5223 2.00000 7 -31.1652 2.00000 8 -31.1631 2.00000 9 -27.3818 2.00000 10 -27.3810 2.00000 11 -26.9573 2.00000 12 -26.9548 2.00000 13 -26.7125 2.00000 14 -26.7123 2.00000 15 -26.2338 2.00000 16 -26.2318 2.00000 17 -24.1717 2.00000 18 -24.1717 2.00000 19 -24.0976 2.00000 20 -24.0975 2.00000 21 -23.8331 2.00000 22 -23.7885 2.00000 23 -23.7393 2.00000 24 -23.6876 2.00000 25 -23.4731 2.00000 26 -23.4493 2.00000 27 -23.4213 2.00000 28 -23.4143 2.00000 29 -23.3621 2.00000 30 -23.3517 2.00000 31 -23.1704 2.00000 32 -23.1702 2.00000 33 -23.1503 2.00000 34 -23.1496 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-0.004142 -0.003903 -0.036257 1.82386 13.47535 0.64011 -0.000956 0.004677 -0.031908 7.65710 1.96347 3.79467 0.005153 0.065869 0.009785 7.50952 14.11518 4.25584 -0.008903 0.013935 0.005177 7.30388 3.20643 2.93017 -0.003659 -0.012387 -0.011223 7.03158 13.08534 3.19203 0.052409 -0.029045 0.021791 5.76543 -0.04872 6.15229 -0.010658 -0.026233 0.004131 4.46361 -0.01708 6.97791 -0.019942 0.024071 0.005366 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000064 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5215259973 eV energy without entropy= -677.5215259973 energy(sigma->0) = -677.52152600 d Force = 0.2018882E-01[ 0.161E-01, 0.243E-01] d Energy = 0.2005628E-01 0.133E-03 d Force =-0.4138973E+02[-0.414E+02,-0.414E+02] d Ewald =-0.4138972E+02-0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020056 1 .order -0.020189 -0.024261 -0.016117 (g-gl).g = 0.818E-01 g.g = 0.955E-01 gl.gl = 0.804E-01 g(Force) = 0.955E-01 g(Stress)= 0.000E+00 ortho = 0.167E-01 gamma = 1.01708 trial = 0.21572 opt step = 0.64262 (harmonic = 0.64262) maximal distance =0.02869969 next E = -677.537606 (d E = -0.03614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2051756E-01 (-0.1455265E+01) number of electron 559.9999983 magnetization augmentation part 34.7057307 magnetization free energy = -0.668181980365E+03 energy without entropy= -0.668181980365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3002508E-01 (-0.3546849E-01) number of electron 559.9999983 magnetization augmentation part 34.7052027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.668212005446E+03 energy without entropy= -0.668212005446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1760631E-02 (-0.9786500E-03) number of electron 559.9999983 magnetization augmentation part 34.7038855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 1.0674 1.6345 free energy = -0.668210244816E+03 energy without entropy= -0.668210244816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4007143E-03 (-0.6606421E-03) number of electron 559.9999983 magnetization augmentation part 34.7045427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.9821 0.9213 0.9213 free energy = -0.668209844101E+03 energy without entropy= -0.668209844101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6760086E-04 (-0.9643578E-04) number of electron 559.9999983 magnetization augmentation part 34.7045427 magnetization free energy = -0.668209776500E+03 energy without entropy= -0.668209776500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7825 2 -39.1404 3 -38.4453 4 -38.7969 5 -38.7825 6 -39.1404 7 -38.7969 8 -38.4453 9 -42.6976 10 -42.6358 11 -44.1809 12 -43.2870 13 -43.9002 14 -43.9002 15 -43.2870 16 -44.1809 17 -97.7977 18 -98.5026 19 -98.2726 20 -98.9719 21 -98.5026 22 -97.7977 23 -98.9719 24 -98.2726 25 -97.8680 26 -97.2518 27 -97.5862 28 -96.6527 29 -97.8680 30 -97.2518 31 -96.6527 32 -97.5862 33 -77.5874 34 -78.7544 35 -77.6744 36 -78.1253 37 -77.1520 38 -78.2616 39 -77.3099 40 -77.8219 41 -78.1608 42 -78.6847 43 -78.2469 44 -78.5674 45 -77.6573 46 -78.3048 47 -77.7426 48 -78.3945 49 -79.6148 50 -78.4672 51 -79.0863 52 -78.7654 53 -78.3829 54 -78.1280 55 -77.0636 56 -79.4345 57 -78.7750 58 -79.1047 59 -78.0904 60 -78.7543 61 -77.5874 62 -78.1253 63 -77.6744 64 -78.2616 65 -77.1520 66 -77.8219 67 -77.3099 68 -78.6847 69 -78.1608 70 -78.5674 71 -78.2469 72 -78.3048 73 -77.6573 74 -78.3945 75 -77.7426 76 -79.6148 77 -78.4673 78 -78.7654 79 -79.0863 80 -78.1280 81 -78.3829 82 -79.4345 83 -77.0636 84 -79.1047 85 -78.7750 86 -78.0904 87 -42.4925 88 -43.3151 89 -41.9606 90 -42.4809 91 -42.5278 92 -41.9036 93 -42.6495 94 -42.1875 95 -41.2316 96 -41.7948 97 -41.7192 98 -41.7428 99 -40.9536 100 -43.0685 101 -40.9320 102 -42.4945 103 -42.6346 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 102231.96999101903.56145************ -359.51188 -69.20289 759.03478 Hartree111349.89702111082.93880************ -166.89925 -96.15943 477.91058 E(xc) -2505.69430 -2506.52361 -2507.04277 -0.15392 -1.30163 2.93674 Local ************************208443.25693 499.50648 129.76866 -1153.33352 n-local -672.68258 -676.87375 -679.85456 -3.29720 8.31221 -3.30420 augment 154.41504 156.26395 162.78053 1.63786 1.15109 -4.34105 Kinetic 10194.28703 10231.68707 10282.52147 31.53893 28.90893 -80.11924 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.12358 -9.78950 -8.05971 -0.59860 0.10617 0.56373 ------------------------------------------------------------------------------------- Total 1.29631 3.18906 -2.75204 2.22241 1.58311 -0.65218 in kB 0.58575 1.44100 -1.24353 1.00422 0.71534 -0.29469 external pressure = 0.26 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 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 ----------------------------------------------------------------------------------------------- 0.468E+02 0.780E+01 0.304E+03 -.471E+02 -.791E+01 -.307E+03 0.274E+00 0.402E-01 0.229E+01 -.285E-02 0.382E-02 0.426E-02 -.739E+02 -.918E+01 -.283E+03 0.733E+02 0.927E+01 0.284E+03 0.540E+00 -.569E-01 -.334E+00 -.315E-02 -.981E-02 -.413E-02 0.912E+02 -.782E+02 -.391E+03 -.905E+02 0.779E+02 0.393E+03 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-0.010960 0.93629 1.64008 0.75321 0.012579 0.035519 0.009980 0.36254 13.09580 0.80883 -0.041912 0.009865 0.012520 2.51471 1.63618 0.69266 -0.054365 -0.013108 -0.026242 1.82111 13.47850 0.64255 -0.040841 0.036722 -0.031729 7.65909 1.96439 3.79570 0.000408 -0.062458 0.009725 7.51021 14.11253 4.26091 -0.026989 0.017059 -0.027253 7.29903 3.20794 2.93390 0.045855 -0.054148 0.090777 7.03477 13.08406 3.18761 0.030641 0.004874 -0.000021 5.76579 -0.05142 6.15411 0.008096 -0.016024 -0.029339 4.46369 -0.01363 6.97839 0.025233 0.007790 0.013285 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000033 -0.000059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5364274031 eV energy without entropy= -677.5364274031 energy(sigma->0) = -677.53642740 d Force = 0.1542152E-01[-0.105E-02, 0.319E-01] d Energy = 0.1490141E-01 0.520E-03 d Force =-0.8173777E+02[-0.816E+02,-0.819E+02] d Ewald =-0.8173767E+02-0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1764037E-02 (-0.5155641E+00) number of electron 559.9999969 magnetization augmentation part 34.7084974 magnetization free energy = -0.668208080065E+03 energy without entropy= -0.668208080065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1053260E-01 (-0.1208179E-01) number of electron 559.9999969 magnetization augmentation part 34.7101158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.668218612667E+03 energy without entropy= -0.668218612667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4750644E-03 (-0.3092844E-03) number of electron 559.9999969 magnetization augmentation part 34.7080774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.0099 1.7688 free energy = -0.668218137603E+03 energy without entropy= -0.668218137603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9061486E-04 (-0.2473387E-03) number of electron 559.9999969 magnetization augmentation part 34.7073515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 2.0751 0.8642 0.8642 free energy = -0.668218046988E+03 energy without entropy= -0.668218046988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1181618E-04 (-0.3892012E-04) number of electron 559.9999969 magnetization augmentation part 34.7073515 magnetization free energy = -0.668218035172E+03 energy without entropy= -0.668218035172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7780 2 -39.1441 3 -38.4490 4 -38.7951 5 -38.7780 6 -39.1441 7 -38.7951 8 -38.4490 9 -42.6979 10 -42.6341 11 -44.1862 12 -43.2836 13 -43.8996 14 -43.8996 15 -43.2836 16 -44.1862 17 -97.7990 18 -98.4964 19 -98.2756 20 -98.9759 21 -98.4964 22 -97.7990 23 -98.9759 24 -98.2756 25 -97.8664 26 -97.2506 27 -97.5829 28 -96.6485 29 -97.8664 30 -97.2506 31 -96.6485 32 -97.5829 33 -77.5894 34 -78.7712 35 -77.6714 36 -78.1230 37 -77.1487 38 -78.2711 39 -77.3145 40 -77.8091 41 -78.1626 42 -78.6853 43 -78.2456 44 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0.340E-03 0.340E-03 0.943E-03 ----------------------------------------------------------------------------------------------- 0.200E-04 0.205E-04 -.803E-04 0.483E-12 -.446E-12 -.952E-12 -.355E-14 0.870E-13 -.757E-13 -.174E-05 0.167E-05 0.875E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29315 8.04096 3.62099 0.005416 -0.037574 0.049778 5.22574 8.14600 6.17528 -0.000549 0.017756 -0.005308 5.60722 12.94073 6.36318 0.029871 0.024899 -0.043553 5.55902 2.82149 5.71119 -0.004211 -0.023960 0.015453 0.10845 -0.01316 6.33974 -0.005416 0.037574 -0.049778 3.17586 -0.11820 3.78545 0.000549 -0.017756 0.005308 2.84258 5.20631 4.24953 0.004211 0.023960 -0.015453 2.79438 11.14267 3.59754 -0.029871 -0.024899 0.043553 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.91624 4.07480 0.89817 -0.002104 -0.004878 -0.092633 1.85476 12.93422 8.54198 0.006120 0.001575 0.040752 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7.51033 14.11122 4.26347 -0.034746 0.012103 -0.042173 7.29678 3.20825 2.93685 0.034375 -0.047975 0.064610 7.03684 13.08340 3.18515 0.028240 0.019794 0.004808 5.76607 -0.05309 6.15485 0.003089 -0.019098 -0.012584 4.46399 -0.01164 6.97878 0.013039 0.008844 0.014614 ----------------------------------------------------------------------------------- total drift: 0.000018 0.000022 -0.000072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5488337996 eV energy without entropy= -677.5488337996 energy(sigma->0) = -677.54883380 d Force = 0.1247127E-01[ 0.976E-02, 0.152E-01] d Energy = 0.1240640E-01 0.649E-04 d Force =-0.4227944E+02[-0.422E+02,-0.423E+02] d Ewald =-0.4227948E+02 0.418E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012406 1 .order -0.012471 -0.015181 -0.009762 (g-gl).g = 0.113E+00 g.g = 0.786E-01 gl.gl = 0.955E-01 g(Force) = 0.786E-01 g(Stress)= 0.000E+00 ortho =-0.246E-02 gamma = 1.18488 trial = 0.20057 opt step = 0.56187 (harmonic = 0.56187) maximal distance =0.02641970 next E = -677.557691 (d E = -0.02126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3109045E-01 (-0.1675371E+01) number of electron 559.9999954 magnetization augmentation part 34.7157467 magnetization free energy = -0.668186956534E+03 energy without entropy= -0.668186956534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3413043E-01 (-0.3919441E-01) number of electron 559.9999954 magnetization augmentation part 34.7199773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 0.9065 free energy = -0.668221086963E+03 energy without entropy= -0.668221086963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1642252E-02 (-0.1028680E-02) number of electron 559.9999954 magnetization augmentation part 34.7153168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 1.0176 1.7288 free energy = -0.668219444712E+03 energy without entropy= -0.668219444712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4819228E-03 (-0.7909466E-03) number of electron 559.9999954 magnetization augmentation part 34.7135112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 2.0832 0.8648 0.8648 free energy = -0.668218962789E+03 energy without entropy= -0.668218962789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6206915E-04 (-0.1260211E-03) number of electron 559.9999954 magnetization augmentation part 34.7139640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.3513 0.9907 0.9907 0.8668 free energy = -0.668218900720E+03 energy without entropy= -0.668218900720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1101962E-04 (-0.5681277E-04) number of electron 559.9999954 magnetization augmentation part 34.7139640 magnetization free energy = -0.668218911739E+03 energy without entropy= -0.668218911739E+03 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0.191E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29426 8.04028 3.62172 0.005194 -0.042276 0.050614 5.22528 8.14590 6.17261 -0.001949 0.014295 -0.003472 5.60098 12.93920 6.35334 0.032164 0.030978 -0.041375 5.55714 2.82027 5.71429 0.000469 -0.020197 0.008486 0.10734 -0.01248 6.33901 -0.005194 0.042276 -0.050614 3.17632 -0.11810 3.78812 0.001949 -0.014295 0.003472 2.84446 5.20753 4.24643 -0.000469 0.020197 -0.008486 2.80062 11.14420 3.60739 -0.032164 -0.030978 0.041375 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.92277 4.07867 0.89814 -0.084546 -0.010768 -0.096028 1.84682 12.93408 8.54169 0.009440 0.031451 0.039526 5.79414 0.39788 1.60287 -0.022172 -0.051728 0.014151 2.60746 7.62992 8.35786 0.022172 0.051728 -0.014151 6.55478 11.14932 1.41903 -0.009440 -0.031451 -0.039526 6.47883 3.94913 9.06258 0.084546 0.010768 0.096028 8.55294 13.39572 8.00253 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-0.008501 0.011175 0.016822 ----------------------------------------------------------------------------------- total drift: 0.000024 0.000011 -0.000086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5571733292 eV energy without entropy= -677.5571733292 energy(sigma->0) = -677.55717333 d Force = 0.8585338E-02[-0.413E-03, 0.176E-01] d Energy = 0.8339530E-02 0.246E-03 d Force =-0.7591756E+02[-0.758E+02,-0.761E+02] d Ewald =-0.7591779E+02 0.231E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6132723E-02 (-0.2822723E+00) number of electron 559.9999949 magnetization augmentation part 34.7106626 magnetization free energy = -0.668225033442E+03 energy without entropy= -0.668225033442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5906063E-02 (-0.7080376E-02) number of electron 559.9999949 magnetization augmentation part 34.7139646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.668230939506E+03 energy without entropy= -0.668230939506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4555118E-03 (-0.2000340E-03) number of electron 559.9999949 magnetization augmentation part 34.7113202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 1.0458 1.7862 free energy = -0.668230483994E+03 energy without entropy= -0.668230483994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7626470E-04 (-0.1316858E-03) number of electron 559.9999949 magnetization augmentation part 34.7099554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.1298 0.9809 0.9809 free energy = -0.668230407729E+03 energy without entropy= -0.668230407729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2321249E-05 (-0.2295534E-04) number of electron 559.9999949 magnetization augmentation part 34.7099554 magnetization free energy = -0.668230410050E+03 energy without entropy= -0.668230410050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251527 Edisp (eV): -9.34160 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 102388.78975102046.19256************ -365.39586 -51.12245 772.24140 Hartree111501.85063111225.83768************ -171.55804 -89.59834 483.47524 E(xc) -2505.70876 -2506.56588 -2507.09302 -0.12292 -1.22492 2.92793 Local ************************208751.08428 510.13857 107.85661 -1171.28255 n-local -672.37651 -676.88475 -680.47057 -3.40008 8.40973 -2.94710 augment 154.42862 156.19023 162.92130 1.63268 0.94917 -4.34958 Kinetic 10193.47797 10230.45367 10284.83348 31.16250 25.64966 -80.64456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.11392 -9.79096 -8.08088 -0.60871 0.10785 0.56250 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0.023022 0.67118 13.99538 3.49939 0.000220 0.001693 -0.038343 5.20731 6.80008 0.47649 -0.059046 -0.002287 -0.019801 6.31699 8.81468 0.09937 0.068352 -0.016310 0.008499 6.76130 6.76926 0.74273 -0.004650 -0.027251 -0.010365 7.71661 9.52529 0.21604 -0.040883 -0.097663 0.017570 0.92997 1.65144 0.75583 0.086208 0.029361 0.009990 0.35823 13.10607 0.81987 -0.035485 0.048427 0.008337 2.51656 1.63424 0.69443 -0.097256 -0.036357 -0.004889 1.81407 13.48646 0.64577 0.023490 0.030160 -0.032254 7.66286 1.96305 3.79808 -0.002215 0.021826 0.008174 7.50999 14.10805 4.26879 -0.045500 0.000702 -0.064162 7.29145 3.20853 2.94429 -0.010946 -0.019147 -0.031090 7.04222 13.08239 3.17934 0.049511 0.044247 0.063409 5.76666 -0.05746 6.15686 -0.007222 -0.022384 0.018807 4.46459 -0.00663 6.97995 -0.022806 0.014480 0.015118 ----------------------------------------------------------------------------------- total drift: 0.000020 0.000016 -0.000084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5720126238 eV energy without entropy= -677.5720126238 energy(sigma->0) = -677.57201262 d Force = 0.1477431E-01[ 0.104E-01, 0.191E-01] d Energy = 0.1483929E-01-0.650E-04 d Force =-0.2189710E+02[-0.219E+02,-0.219E+02] d Ewald =-0.2189711E+02 0.124E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014839 1 .order -0.014774 -0.019115 -0.010433 (g-gl).g = 0.369E-01 g.g = 0.706E-01 gl.gl = 0.786E-01 g(Force) = 0.706E-01 g(Stress)= 0.000E+00 ortho =-0.114E-02 gamma = 0.46915 trial = 0.27283 opt step = 0.60069 (harmonic = 0.60069) maximal distance =0.01629754 next E = -677.578216 (d E = -0.02104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5602194E-02 (-0.4067143E+00) number of electron 559.9999941 magnetization augmentation part 34.7064836 magnetization free energy = -0.668224805535E+03 energy without entropy= -0.668224805535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8561108E-02 (-0.1024750E-01) number of electron 559.9999941 magnetization augmentation part 34.7105371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.668233366643E+03 energy without entropy= -0.668233366643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7017507E-03 (-0.2859115E-03) number of electron 559.9999941 magnetization augmentation part 34.7072172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 1.0415 1.7864 free energy = -0.668232664892E+03 energy without entropy= -0.668232664892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1423373E-03 (-0.1974110E-03) number of electron 559.9999941 magnetization augmentation part 34.7054830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 2.1198 0.9803 0.9803 free energy = -0.668232522555E+03 energy without entropy= -0.668232522555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1376632E-04 (-0.3720726E-04) number of electron 559.9999941 magnetization augmentation part 34.7054830 magnetization free energy = -0.668232508788E+03 energy without entropy= -0.668232508788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7695 2 -39.1464 3 -38.4557 4 -38.7642 5 -38.7695 6 -39.1464 7 -38.7642 8 -38.4557 9 -42.6673 10 -42.5888 11 -44.1680 12 -43.2879 13 -43.8756 14 -43.8756 15 -43.2879 16 -44.1680 17 -97.8121 18 -98.4692 19 -98.2965 20 -98.9615 21 -98.4692 22 -97.8121 23 -98.9615 24 -98.2965 25 -97.8552 26 -97.2463 27 -97.5754 28 -96.6339 29 -97.8552 30 -97.2463 31 -96.6339 32 -97.5754 33 -77.6023 34 -78.7871 35 -77.6826 36 -78.0725 37 -77.1716 38 -78.2357 39 -77.3472 40 -77.8122 41 -78.1499 42 -78.6911 43 -78.2977 44 -78.5356 45 -77.6418 46 -78.2621 47 -77.7418 48 -78.3414 49 -79.6036 50 -78.5428 51 -79.0839 52 -78.7064 53 -78.4079 54 -78.1209 55 -77.0867 56 -79.3905 57 -78.7633 58 -79.0715 59 -78.0651 60 -78.7871 61 -77.6023 62 -78.0725 63 -77.6826 64 -78.2357 65 -77.1716 66 -77.8122 67 -77.3472 68 -78.6911 69 -78.1499 70 -78.5356 71 -78.2977 72 -78.2621 73 -77.6418 74 -78.3414 75 -77.7418 76 -79.6036 77 -78.5428 78 -78.7064 79 -79.0839 80 -78.1209 81 -78.4079 82 -79.3905 83 -77.0867 84 -79.0715 85 -78.7633 86 -78.0651 87 -42.4539 88 -43.4605 89 -41.9947 90 -42.5941 91 -42.5325 92 -41.8167 93 -42.6774 94 -42.0980 95 -41.2871 96 -41.8159 97 -41.7373 98 -41.7425 99 -40.9430 100 -43.0086 101 -40.9814 102 -42.4568 103 -42.6199 104 -42.6379 105 -41.8497 106 -42.5367 107 -42.1191 108 -41.8417 109 -42.4539 110 -43.4605 111 -41.9946 112 -42.5941 113 -41.8167 114 -42.5325 115 -42.0980 116 -42.6775 117 -41.8159 118 -41.2871 119 -41.7426 120 -41.7374 121 -43.0086 122 -40.9430 123 -42.4568 124 -40.9814 125 -42.6379 126 -42.6199 127 -42.5367 128 -41.8497 129 -42.1190 130 -41.8417 E-fermi : -3.3748 XC(G=0): -4.1821 alpha+bet : -3.3226 Fermi energy: -3.3747911300 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3885 2.00000 53 -22.3760 2.00000 54 -22.3750 2.00000 55 -22.1291 2.00000 56 -22.1288 2.00000 57 -22.0529 2.00000 58 -22.0497 2.00000 59 -21.9577 2.00000 60 -21.9572 2.00000 61 -21.7548 2.00000 62 -21.7544 2.00000 63 -17.5047 2.00000 64 -17.5040 2.00000 65 -17.2488 2.00000 66 -17.2488 2.00000 67 -16.8533 2.00000 68 -16.8528 2.00000 69 -16.3169 2.00000 70 -16.3139 2.00000 71 -15.4511 2.00000 72 -15.4502 2.00000 73 -15.3552 2.00000 74 -15.3551 2.00000 75 -15.3172 2.00000 76 -15.3161 2.00000 77 -15.1475 2.00000 78 -15.0919 2.00000 79 -15.0700 2.00000 80 -15.0654 2.00000 81 -15.0620 2.00000 82 -15.0300 2.00000 83 -15.0230 2.00000 84 -15.0166 2.00000 85 -15.0068 2.00000 86 -14.9994 2.00000 87 -14.9343 2.00000 88 -14.9229 2.00000 89 -14.7386 2.00000 90 -14.7307 2.00000 91 -14.7016 2.00000 92 -14.7003 2.00000 93 -14.6975 2.00000 94 -14.6651 2.00000 95 -13.0615 2.00000 96 -13.0581 2.00000 97 -12.6542 2.00000 98 -12.6436 2.00000 99 -12.6147 2.00000 100 -12.6115 2.00000 101 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2.00000 250 -4.8745 2.00000 251 -4.8530 2.00000 252 -4.8420 2.00000 253 -4.7202 2.00000 254 -4.7107 2.00000 255 -4.6756 2.00000 256 -4.6690 2.00000 257 -4.6172 2.00000 258 -4.6130 2.00000 259 -4.5055 2.00000 260 -4.4806 2.00000 261 -4.4651 2.00000 262 -4.4458 2.00000 263 -4.4302 2.00000 264 -4.4190 2.00000 265 -4.4152 2.00000 266 -4.3964 2.00000 267 -4.3300 2.00000 268 -4.3164 2.00000 269 -4.2913 2.00000 270 -4.2454 2.00000 271 -4.1766 2.00000 272 -4.1699 2.00000 273 -4.1177 2.00000 274 -4.1048 2.00000 275 -3.9933 2.00000 276 -3.9919 2.00000 277 -3.8697 2.00000 278 -3.8560 2.00000 279 -3.7196 2.00000 280 -3.7120 2.00000 281 0.5655 0.00000 282 0.8571 0.00000 283 1.3322 0.00000 284 1.3432 0.00000 285 1.6725 0.00000 286 1.7046 0.00000 287 1.9349 0.00000 288 2.3077 0.00000 289 2.3380 0.00000 290 2.5201 0.00000 291 2.5850 0.00000 292 2.5968 0.00000 293 2.6796 0.00000 294 2.7075 0.00000 295 2.7531 0.00000 296 2.8612 0.00000 297 2.9044 0.00000 298 2.9941 0.00000 299 3.0428 0.00000 300 3.0492 0.00000 301 3.0884 0.00000 302 3.1579 0.00000 303 3.1639 0.00000 304 3.2107 0.00000 305 3.2327 0.00000 306 3.3057 0.00000 307 3.3090 0.00000 308 3.3579 0.00000 309 3.3736 0.00000 310 3.4115 0.00000 311 3.4840 0.00000 312 3.4870 0.00000 313 3.5165 0.00000 314 3.5543 0.00000 315 3.6129 0.00000 316 3.6784 0.00000 317 3.6915 0.00000 318 3.7395 0.00000 319 3.7872 0.00000 320 3.7908 0.00000 321 3.8040 0.00000 322 3.8458 0.00000 323 3.9478 0.00000 324 3.9566 0.00000 325 4.0036 0.00000 326 4.0230 0.00000 327 4.0312 0.00000 328 4.0784 0.00000 329 4.1029 0.00000 330 4.1173 0.00000 331 4.1359 0.00000 332 4.1436 0.00000 333 4.1948 0.00000 334 4.2434 0.00000 335 4.2545 0.00000 336 4.2891 0.00000 337 4.3458 0.00000 338 4.3728 0.00000 339 4.3838 0.00000 340 4.4027 0.00000 341 4.4183 0.00000 342 4.4617 0.00000 343 4.4656 0.00000 344 4.4879 0.00000 345 4.5117 0.00000 346 4.5541 0.00000 347 4.5598 0.00000 348 4.5821 0.00000 349 4.5853 0.00000 350 4.6265 0.00000 351 4.6305 0.00000 352 4.6709 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8793 2.00000 2 -31.8792 2.00000 3 -31.5141 2.00000 4 -31.5050 2.00000 5 -31.5047 2.00000 6 -31.5043 2.00000 7 -31.1861 2.00000 8 -31.1836 2.00000 9 -27.4056 2.00000 10 -27.4048 2.00000 11 -26.9125 2.00000 12 -26.9101 2.00000 13 -26.6821 2.00000 14 -26.6819 2.00000 15 -26.2447 2.00000 16 -26.2427 2.00000 17 -24.1767 2.00000 18 -24.1767 2.00000 19 -24.0087 2.00000 20 -24.0087 2.00000 21 -23.8093 2.00000 22 -23.7681 2.00000 23 -23.7526 2.00000 24 -23.7046 2.00000 25 -23.4575 2.00000 26 -23.4535 2.00000 27 -23.4476 2.00000 28 -23.4280 2.00000 29 -23.3039 2.00000 30 -23.2990 2.00000 31 -23.2384 2.00000 32 -23.2363 2.00000 33 -23.1752 2.00000 34 -23.1744 2.00000 35 -23.1253 2.00000 36 -23.1253 2.00000 37 -22.9501 2.00000 38 -22.9494 2.00000 39 -22.8831 2.00000 40 -22.8819 2.00000 41 -22.7948 2.00000 42 -22.7947 2.00000 43 -22.7347 2.00000 44 -22.7295 2.00000 45 -22.6119 2.00000 46 -22.6105 2.00000 47 -22.5915 2.00000 48 -22.5908 2.00000 49 -22.5153 2.00000 50 -22.5120 2.00000 51 -22.3886 2.00000 52 -22.3885 2.00000 53 -22.3753 2.00000 54 -22.3743 2.00000 55 -22.1309 2.00000 56 -22.1308 2.00000 57 -22.0498 2.00000 58 -22.0476 2.00000 59 -21.9579 2.00000 60 -21.9571 2.00000 61 -21.7557 2.00000 62 -21.7556 2.00000 63 -17.5086 2.00000 64 -17.5083 2.00000 65 -17.2494 2.00000 66 -17.2486 2.00000 67 -16.8446 2.00000 68 -16.8442 2.00000 69 -16.3171 2.00000 70 -16.3134 2.00000 71 -15.4534 2.00000 72 -15.4526 2.00000 73 -15.3594 2.00000 74 -15.3594 2.00000 75 -15.3171 2.00000 76 -15.3159 2.00000 77 -15.1470 2.00000 78 -15.0915 2.00000 79 -15.0719 2.00000 80 -15.0622 2.00000 81 -15.0577 2.00000 82 -15.0430 2.00000 83 -15.0266 2.00000 84 -15.0121 2.00000 85 -15.0069 2.00000 86 -14.9975 2.00000 87 -14.9321 2.00000 88 -14.9220 2.00000 89 -14.7395 2.00000 90 -14.7308 2.00000 91 -14.7010 2.00000 92 -14.6997 2.00000 93 -14.6969 2.00000 94 -14.6652 2.00000 95 -13.0599 2.00000 96 -13.0570 2.00000 97 -12.6436 2.00000 98 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-0.040136 0.018610 0.012988 ----------------------------------------------------------------------------------- total drift: 0.000007 0.000022 -0.000084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5781275395 eV energy without entropy= -677.5781275395 energy(sigma->0) = -677.57812754 d Force = 0.6192334E-02[-0.153E-03, 0.125E-01] d Energy = 0.6114916E-02 0.774E-04 d Force =-0.2629266E+02[-0.263E+02,-0.263E+02] d Ewald =-0.2629268E+02 0.237E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4909517E-02 (-0.2483753E+00) number of electron 559.9999929 magnetization augmentation part 34.7035848 magnetization free energy = -0.668237432072E+03 energy without entropy= -0.668237432072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5133843E-02 (-0.6013165E-02) number of electron 559.9999929 magnetization augmentation part 34.7063772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.668242565915E+03 energy without entropy= -0.668242565915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2838187E-03 (-0.1605841E-03) number of electron 559.9999929 magnetization augmentation part 34.7047233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 1.0385 1.7258 free energy = -0.668242282096E+03 energy without entropy= -0.668242282096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4630744E-04 (-0.1233068E-03) number of electron 559.9999929 magnetization augmentation part 34.7033711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 1.9964 0.8963 0.8963 free energy = -0.668242235789E+03 energy without entropy= -0.668242235789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9673066E-05 (-0.1814589E-04) number of electron 559.9999929 magnetization augmentation part 34.7033711 magnetization free energy = -0.668242226116E+03 energy without entropy= -0.668242226116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.027263 0.001709 0.120556 3.76232 9.20735 8.63265 -0.022857 0.150138 -0.098512 4.43637 6.61289 8.38909 0.044446 0.086364 -0.085404 2.28294 11.06305 8.16707 0.036092 -0.039896 0.036868 2.41669 5.41246 8.31765 -0.023185 -0.018539 0.011020 8.65580 13.46045 6.48137 -0.048908 0.000888 0.100089 8.79793 2.64255 6.44921 0.045254 0.010696 -0.036050 4.14292 10.57129 6.64493 -0.086277 -0.006591 0.105488 4.11576 4.98601 6.57949 0.022900 0.096061 -0.023376 0.78103 8.05924 9.09355 0.067767 -0.173342 -0.107089 3.03803 6.49293 0.04345 0.050956 -0.125810 0.013639 7.53742 10.79090 5.80557 -0.036201 0.009302 -0.013667 7.35902 5.05009 5.77878 -0.038672 0.114267 -0.044743 1.64551 14.35453 9.90884 -0.021857 -0.012275 -0.008016 2.35077 0.81875 9.74267 -0.037179 0.020851 -0.003993 7.47792 10.18700 9.26874 0.083654 0.020786 -0.071916 6.69841 5.89642 9.57300 0.012070 -0.051564 -0.043208 0.89519 10.93274 5.89639 0.014809 -0.007943 0.027263 0.70689 5.08071 6.15722 -0.002608 0.118321 -0.056972 2.99789 8.30719 2.91979 0.010078 0.006569 -0.007957 3.87500 3.82466 1.12891 0.047298 -0.010762 -0.035196 3.84530 12.55904 1.09218 0.045611 0.068917 0.068724 9.48686 4.04305 1.42389 0.040198 0.050103 0.001740 8.44862 11.73038 1.50293 0.010928 -0.018163 -0.041367 1.45113 5.71397 1.98196 -0.092181 0.025169 -0.017467 1.19186 11.08500 1.55182 0.033496 -0.012902 -0.004306 8.74476 6.40165 1.38051 -0.027263 -0.001709 -0.120556 9.03601 9.37667 1.41241 0.017226 -0.017406 0.048031 3.96523 1.41491 1.57164 -0.044446 -0.086364 0.085404 4.63928 14.87605 1.32808 0.022857 -0.150138 0.098512 5.98491 2.61534 1.64308 0.023185 0.018539 -0.011020 6.11866 13.02035 1.79366 -0.036092 0.039896 -0.036868 9.20551 5.38525 3.51151 -0.045254 -0.010696 0.036050 9.34763 10.62295 3.47936 0.048908 -0.000888 -0.100089 4.28584 3.04179 3.38123 -0.022900 -0.096061 0.023376 4.25868 13.51211 3.31580 0.086277 0.006591 -0.105488 7.62057 -0.03144 0.86718 -0.067767 0.173342 0.107089 5.36357 1.53487 9.91728 -0.050956 0.125810 -0.013639 1.04259 2.97771 4.18195 0.038672 -0.114267 0.044743 0.86418 13.29250 4.15515 0.036201 -0.009302 0.013667 6.05083 7.20905 0.21806 0.037179 -0.020851 0.003993 6.75609 9.72887 0.05188 0.021857 0.012275 0.008016 1.70319 2.13138 0.38773 -0.012070 0.051564 0.043208 0.92368 13.89640 0.69199 -0.083654 -0.020786 0.071916 7.69471 2.94709 3.80351 0.002608 -0.118321 0.056972 7.50642 13.15066 4.06433 -0.014809 0.007943 -0.027263 5.40371 -0.27939 7.04094 -0.010078 -0.006569 0.007957 0.01376 7.91544 8.45927 0.030444 0.062820 -0.019958 0.57640 8.88550 9.55922 -0.044432 0.177117 0.052220 2.53025 6.82820 0.81665 0.008718 0.002474 0.008735 2.90874 7.15871 -0.65184 -0.011796 0.000442 -0.087620 6.94677 10.42979 5.09344 0.044468 0.022104 0.021078 6.77786 5.47158 5.06949 0.057992 -0.040433 0.064312 7.72963 10.09107 6.46597 -0.001959 0.005082 0.033438 7.67144 5.82147 6.32892 -0.032750 -0.089290 -0.075535 2.08383 15.26697 9.86362 -0.055658 0.000836 -0.015011 3.20039 1.23201 9.49271 0.062516 -0.003159 0.015357 0.68027 14.56357 9.74335 0.111374 0.061339 -0.018207 1.64661 1.25719 9.21908 0.061285 -0.003771 0.053199 8.04652 10.97246 9.13630 0.007449 -0.079662 -0.004056 7.47168 6.37139 9.20340 -0.095153 -0.055756 0.005871 6.59009 10.59270 9.31473 -0.055424 -0.012157 0.028941 5.88725 6.39561 9.26568 0.097767 0.000011 0.018115 0.89314 9.97702 5.69098 0.037638 0.001427 0.050964 0.73741 6.06569 6.16151 -0.000627 -0.106471 -0.012887 1.35529 11.00025 6.78311 -0.068802 -0.028459 -0.103143 1.11311 4.81985 7.01290 0.023262 0.011133 0.047911 2.63482 8.08827 3.80226 0.005562 0.015179 -0.009176 3.93722 8.03135 2.97969 0.033375 -0.016487 -0.011343 8.38784 0.11236 1.50145 -0.030444 -0.062820 0.019958 7.82520 -0.85770 0.40151 0.044432 -0.177117 -0.052220 5.87136 1.19960 9.14408 -0.008718 -0.002474 -0.008735 5.49286 0.86909 10.61256 0.011796 -0.000442 0.087620 1.62374 2.55622 4.89124 -0.057992 0.040433 -0.064312 1.45483 13.65361 4.86728 -0.044468 -0.022104 -0.021078 0.73016 2.20633 3.63180 0.032750 0.089290 0.075535 0.67197 13.99233 3.49476 0.001959 -0.005082 -0.033438 5.20121 6.79579 0.46802 -0.062516 0.003159 -0.015357 6.31777 8.81643 0.09710 0.055658 -0.000836 0.015011 6.75499 6.77061 0.74165 -0.061285 0.003771 -0.053199 7.72133 9.51983 0.21737 -0.111374 -0.061339 0.018207 0.92992 1.65641 0.75733 0.095153 0.055756 -0.005871 0.35508 13.11094 0.82442 -0.007449 0.079662 0.004056 2.51435 1.63219 0.69504 -0.097767 -0.000011 -0.018115 1.81151 13.49070 0.64600 0.055424 0.012157 -0.028941 7.66419 1.96211 3.79922 0.000627 0.106471 0.012887 7.50846 14.10638 4.26975 -0.037638 -0.001427 -0.050964 7.28849 3.20795 2.94783 -0.023262 -0.011133 -0.047911 7.04631 13.08315 3.17761 0.068802 0.028459 0.103143 5.76678 -0.06047 6.15847 -0.005562 -0.015179 0.009176 4.46438 -0.00355 6.98104 -0.033375 0.016487 0.011343 ----------------------------------------------------------------------------------- total drift: -0.000006 0.000029 -0.000081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5916505733 eV energy without entropy= -677.5916505733 energy(sigma->0) = -677.59165057 d Force = 0.1356831E-01[ 0.113E-01, 0.158E-01] d Energy = 0.1352303E-01 0.453E-04 d Force =-0.2744600E+02[-0.274E+02,-0.275E+02] d Ewald =-0.2744600E+02-0.248E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013523 1 .order -0.013568 -0.015838 -0.011299 (g-gl).g = 0.877E-01 g.g = 0.852E-01 gl.gl = 0.706E-01 g(Force) = 0.852E-01 g(Stress)= 0.000E+00 ortho =-0.466E-03 gamma = 1.24200 trial = 0.18718 opt step = 0.65317 (harmonic = 0.65317) maximal distance =0.02113664 next E = -677.605760 (d E = -0.02763) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2444607E-01 (-0.1540076E+01) number of electron 559.9999891 magnetization augmentation part 34.6976026 magnetization free energy = -0.668217789716E+03 energy without entropy= -0.668217789716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3191249E-01 (-0.3753439E-01) number of electron 559.9999891 magnetization augmentation part 34.7057105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 0.9242 free energy = -0.668249702204E+03 energy without entropy= -0.668249702204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1850631E-02 (-0.1021931E-02) number of electron 559.9999891 magnetization augmentation part 34.7002336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 1.0460 1.6835 free energy = -0.668247851574E+03 energy without entropy= -0.668247851574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4327731E-03 (-0.7753911E-03) number of electron 559.9999891 magnetization augmentation part 34.6963352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.9831 0.8964 0.8964 free energy = -0.668247418801E+03 energy without entropy= -0.668247418801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1012182E-03 (-0.1194966E-03) number of electron 559.9999891 magnetization augmentation part 34.6975070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.4039 1.0231 1.0231 0.8592 free energy = -0.668247317582E+03 energy without entropy= -0.668247317582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2804289E-04 (-0.5889826E-04) number of electron 559.9999891 magnetization augmentation part 34.6975070 magnetization free energy = -0.668247345625E+03 energy without entropy= -0.668247345625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7655 2 -39.1473 3 -38.4598 4 -38.7502 5 -38.7655 6 -39.1473 7 -38.7502 8 -38.4598 9 -42.6619 10 -42.5468 11 -44.1394 12 -43.2766 13 -43.8522 14 -43.8522 15 -43.2766 16 -44.1394 17 -97.8115 18 -98.4553 19 -98.2998 20 -98.9381 21 -98.4553 22 -97.8115 23 -98.9381 24 -98.2998 25 -97.8450 26 -97.2355 27 -97.5683 28 -96.6269 29 -97.8450 30 -97.2355 31 -96.6269 32 -97.5683 33 -77.5910 34 -78.7346 35 -77.6895 36 -78.0610 37 -77.1658 38 -78.1868 39 -77.3311 40 -77.7760 41 -78.1556 42 -78.6779 43 -78.2835 44 -78.5202 45 -77.6460 46 -78.2790 47 -77.7612 48 -78.3345 49 -79.6024 50 -78.5846 51 -79.0824 52 -78.6744 53 -78.4241 54 -78.1135 55 -77.1039 56 -79.3982 57 -78.7822 58 -79.0548 59 -78.0500 60 -78.7346 61 -77.5910 62 -78.0610 63 -77.6895 64 -78.1868 65 -77.1658 66 -77.7760 67 -77.3310 68 -78.6779 69 -78.1556 70 -78.5202 71 -78.2835 72 -78.2789 73 -77.6460 74 -78.3345 75 -77.7612 76 -79.6024 77 -78.5846 78 -78.6744 79 -79.0824 80 -78.1135 81 -78.4241 82 -79.3982 83 -77.1039 84 -79.0548 85 -78.7822 86 -78.0500 87 -42.4951 88 -43.3482 89 -42.0496 90 -42.6058 91 -42.5267 92 -41.7584 93 -42.6577 94 -42.0516 95 -41.2947 96 -41.7764 97 -41.7307 98 -41.7298 99 -40.9864 100 -43.0255 101 -40.9647 102 -42.4622 103 -42.6267 104 -42.6557 105 -41.8864 106 -42.4757 107 -42.1171 108 -41.8228 109 -42.4951 110 -43.3481 111 -42.0495 112 -42.6058 113 -41.7584 114 -42.5267 115 -42.0516 116 -42.6577 117 -41.7764 118 -41.2946 119 -41.7299 120 -41.7308 121 -43.0255 122 -40.9864 123 -42.4622 124 -40.9647 125 -42.6557 126 -42.6268 127 -42.4757 128 -41.8864 129 -42.1171 130 -41.8228 E-fermi : -3.3764 XC(G=0): -4.1890 alpha+bet : -3.3226 Fermi energy: -3.3764408339 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8799 2.00000 2 -31.8799 2.00000 3 -31.5007 2.00000 4 -31.5005 2.00000 5 -31.4994 2.00000 6 -31.4901 2.00000 7 -31.1899 2.00000 8 -31.1872 2.00000 9 -27.3905 2.00000 10 -27.3897 2.00000 11 -26.8957 2.00000 12 -26.8932 2.00000 13 -26.6522 2.00000 14 -26.6520 2.00000 15 -26.2255 2.00000 16 -26.2235 2.00000 17 -24.1546 2.00000 18 -24.1546 2.00000 19 -24.0254 2.00000 20 -24.0253 2.00000 21 -23.7911 2.00000 22 -23.7490 2.00000 23 -23.7461 2.00000 24 -23.6945 2.00000 25 -23.4741 2.00000 26 -23.4507 2.00000 27 -23.4197 2.00000 28 -23.4167 2.00000 29 -23.2737 2.00000 30 -23.2652 2.00000 31 -23.2567 2.00000 32 -23.2447 2.00000 33 -23.1672 2.00000 34 -23.1661 2.00000 35 -23.1322 2.00000 36 -23.1320 2.00000 37 -22.9516 2.00000 38 -22.9496 2.00000 39 -22.8744 2.00000 40 -22.8726 2.00000 41 -22.7821 2.00000 42 -22.7820 2.00000 43 -22.6991 2.00000 44 -22.6943 2.00000 45 -22.5901 2.00000 46 -22.5884 2.00000 47 -22.5712 2.00000 48 -22.5705 2.00000 49 -22.5019 2.00000 50 -22.5013 2.00000 51 -22.3771 2.00000 52 -22.3760 2.00000 53 -22.3609 2.00000 54 -22.3598 2.00000 55 -22.1119 2.00000 56 -22.1116 2.00000 57 -22.0527 2.00000 58 -22.0491 2.00000 59 -21.9447 2.00000 60 -21.9438 2.00000 61 -21.7656 2.00000 62 -21.7652 2.00000 63 -17.4952 2.00000 64 -17.4945 2.00000 65 -17.2412 2.00000 66 -17.2411 2.00000 67 -16.8439 2.00000 68 -16.8434 2.00000 69 -16.3108 2.00000 70 -16.3079 2.00000 71 -15.4508 2.00000 72 -15.4499 2.00000 73 -15.3553 2.00000 74 -15.3552 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-0.142081 -0.016655 0.025900 0.93145 1.66231 0.75875 0.033529 0.048990 0.003671 0.35193 13.11738 0.82912 -0.043695 0.009609 0.016477 2.51064 1.62987 0.69549 -0.075016 0.041604 -0.029061 1.81003 13.49509 0.64580 -0.028480 0.039135 -0.017452 7.66557 1.96299 3.80053 0.002631 0.023098 0.018941 7.50633 14.10464 4.26997 -0.027321 -0.005376 -0.033917 7.28490 3.20738 2.95029 0.019555 -0.041411 0.055548 7.05158 13.08448 3.17743 0.043861 -0.003227 0.055326 5.76679 -0.06385 6.16040 0.002260 -0.002745 -0.019074 4.46363 -0.00012 6.98233 -0.016255 0.010180 0.007233 ----------------------------------------------------------------------------------- total drift: -0.000040 0.000047 -0.000084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6062123020 eV energy without entropy= -677.6062123020 energy(sigma->0) = -677.60621230 d Force = 0.1392934E-01[-0.270E-03, 0.281E-01] d Energy = 0.1456173E-01-0.632E-03 d Force =-0.6819961E+02[-0.681E+02,-0.683E+02] d Ewald =-0.6819950E+02-0.103E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3315334E-02 (-0.4462715E+00) number of electron 559.9999869 magnetization augmentation part 34.7106042 magnetization free energy = -0.668250632917E+03 energy without entropy= -0.668250632917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9408219E-02 (-0.1091421E-01) number of electron 559.9999869 magnetization augmentation part 34.7099574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.668260041136E+03 energy without entropy= -0.668260041136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5899605E-03 (-0.2860408E-03) number of electron 559.9999869 magnetization augmentation part 34.7089822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 1.0392 1.8999 free energy = -0.668259451175E+03 energy without entropy= -0.668259451175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1290805E-03 (-0.1963758E-03) number of electron 559.9999869 magnetization augmentation part 34.7097969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.1139 0.9182 0.9182 free energy = -0.668259322095E+03 energy without entropy= -0.668259322095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1713759E-04 (-0.3476149E-04) number of electron 559.9999869 magnetization augmentation part 34.7097969 magnetization free energy = -0.668259304957E+03 energy without entropy= -0.668259304957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7666 2 -39.1427 3 -38.4613 4 -38.7433 5 -38.7666 6 -39.1427 7 -38.7433 8 -38.4613 9 -42.6691 10 -42.5456 11 -44.1402 12 -43.2694 13 -43.8463 14 -43.8463 15 -43.2694 16 -44.1402 17 -97.8040 18 -98.4541 19 -98.2807 20 -98.9323 21 -98.4541 22 -97.8040 23 -98.9323 24 -98.2807 25 -97.8411 26 -97.2310 27 -97.5644 28 -96.6160 29 -97.8411 30 -97.2310 31 -96.6160 32 -97.5644 33 -77.5869 34 -78.7434 35 -77.6823 36 -78.0501 37 -77.1532 38 -78.1901 39 -77.3227 40 -77.7901 41 -78.1543 42 -78.6552 43 -78.2459 44 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-42.6713 126 -42.6396 127 -42.4805 128 -41.9078 129 -42.1045 130 -41.8165 E-fermi : -3.3722 XC(G=0): -4.1883 alpha+bet : -3.3226 Fermi energy: -3.3722357637 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8753 2.00000 2 -31.8753 2.00000 3 -31.5015 2.00000 4 -31.5015 2.00000 5 -31.4926 2.00000 6 -31.4832 2.00000 7 -31.1912 2.00000 8 -31.1885 2.00000 9 -27.3757 2.00000 10 -27.3748 2.00000 11 -26.8979 2.00000 12 -26.8954 2.00000 13 -26.6655 2.00000 14 -26.6653 2.00000 15 -26.2256 2.00000 16 -26.2235 2.00000 17 -24.1457 2.00000 18 -24.1456 2.00000 19 -24.0408 2.00000 20 -24.0406 2.00000 21 -23.8001 2.00000 22 -23.7574 2.00000 23 -23.7547 2.00000 24 -23.7019 2.00000 25 -23.4909 2.00000 26 -23.4662 2.00000 27 -23.4217 2.00000 28 -23.4177 2.00000 29 -23.2869 2.00000 30 -23.2857 2.00000 31 -23.2653 2.00000 32 -23.2588 2.00000 33 -23.1530 2.00000 34 -23.1526 2.00000 35 -23.1432 2.00000 36 -23.1428 2.00000 37 -22.9458 2.00000 38 -22.9432 2.00000 39 -22.8644 2.00000 40 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0.197E-03 0.181E-02 ----------------------------------------------------------------------------------------------- -.599E-04 0.530E-04 -.833E-04 -.753E-12 -.568E-12 0.682E-12 -.444E-14 0.364E-13 0.404E-13 0.172E-05 -.384E-06 -.158E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29754 8.03366 3.63046 0.011056 -0.023407 0.045966 5.22391 8.14754 6.16666 -0.001946 0.007421 0.001548 5.59151 12.94029 6.32615 0.015715 0.026823 -0.023376 5.55383 2.81529 5.72267 0.018364 -0.001817 0.026650 0.10406 -0.00586 6.33027 -0.011056 0.023407 -0.045966 3.17769 -0.11974 3.79407 0.001946 -0.007421 -0.001548 2.84777 5.21251 4.23805 -0.018364 0.001817 -0.026650 2.81009 11.14311 3.63457 -0.015715 -0.026823 0.023376 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.92446 4.08873 0.88749 -0.040369 0.085410 0.000839 1.83065 12.93797 8.54397 0.018781 -0.040501 -0.058597 5.80216 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14.10373 4.26962 -0.022587 0.026824 -0.019016 7.28342 3.20654 2.95223 0.009136 -0.032984 0.033759 7.05473 13.08508 3.17809 0.007293 -0.020158 -0.010809 5.76682 -0.06552 6.16108 -0.010749 -0.006097 0.006749 4.46305 0.00168 6.98305 -0.018344 0.010718 0.004423 ----------------------------------------------------------------------------------- total drift: -0.000058 0.000053 -0.000099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6221537859 eV energy without entropy= -677.6221537859 energy(sigma->0) = -677.62215379 d Force = 0.1569960E-01[ 0.110E-01, 0.204E-01] d Energy = 0.1594148E-01-0.242E-03 d Force =-0.4059972E+02[-0.406E+02,-0.406E+02] d Ewald =-0.4059974E+02 0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015941 1 .order -0.015700 -0.020378 -0.011021 (g-gl).g = 0.685E-01 g.g = 0.731E-01 gl.gl = 0.852E-01 g(Force) = 0.731E-01 g(Stress)= 0.000E+00 ortho =-0.580E-03 gamma = 0.80413 trial = 0.28038 opt step = 0.61060 (harmonic = 0.61060) maximal distance =0.01730238 next E = -677.628402 (d E = -0.02219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1083700E-01 (-0.6172441E+00) number of electron 559.9999850 magnetization augmentation part 34.7239729 magnetization free energy = -0.668248485094E+03 energy without entropy= -0.668248485094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1307628E-01 (-0.1522940E-01) number of electron 559.9999850 magnetization augmentation part 34.7233392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 0.9816 free energy = -0.668261561375E+03 energy without entropy= -0.668261561375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8511405E-03 (-0.4061131E-03) number of electron 559.9999850 magnetization augmentation part 34.7220127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 1.0350 1.9025 free energy = -0.668260710234E+03 energy without entropy= -0.668260710234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1865015E-03 (-0.2925245E-03) number of electron 559.9999850 magnetization augmentation part 34.7229772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 2.1057 0.9137 0.9137 free energy = -0.668260523733E+03 energy without entropy= -0.668260523733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3860320E-04 (-0.5187742E-04) number of electron 559.9999850 magnetization augmentation part 34.7229772 magnetization free energy = -0.668260485129E+03 energy without entropy= -0.668260485129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7691 2 -39.1361 3 -38.4626 4 -38.7362 5 -38.7691 6 -39.1361 7 -38.7362 8 -38.4626 9 -42.6777 10 -42.5466 11 -44.1436 12 -43.2595 13 -43.8387 14 -43.8387 15 -43.2595 16 -44.1436 17 -97.7957 18 -98.4555 19 -98.2598 20 -98.9252 21 -98.4555 22 -97.7957 23 -98.9252 24 -98.2598 25 -97.8362 26 -97.2255 27 -97.5589 28 -96.6044 29 -97.8362 30 -97.2255 31 -96.6044 32 -97.5589 33 -77.5794 34 -78.7505 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-373.74187 -54.87075 770.07606 Hartree111723.22389111442.17671************ -177.75490 -90.48438 484.35471 E(xc) -2505.89499 -2506.72697 -2507.27689 -0.13218 -1.19137 2.88303 Local ************************209184.72228 523.17342 113.51392 -1170.60176 n-local -672.59157 -677.45929 -680.54393 -3.27500 8.04435 -2.88552 augment 154.72017 156.08465 163.01764 1.78990 0.91056 -4.28494 Kinetic 10196.91578 10228.69989 10284.98219 33.57263 26.07038 -79.31651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.16101 -9.83106 -8.10332 -0.60165 0.10849 0.52777 ------------------------------------------------------------------------------------- Total 3.04891 4.29659 -3.49722 3.03035 2.10119 0.75283 in kB 1.37767 1.94145 -1.58025 1.36929 0.94944 0.34017 external pressure = 0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors 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0.64508 -0.038863 0.022197 -0.006857 7.66709 1.96458 3.80246 -0.000405 -0.105443 0.018319 7.50328 14.10265 4.26920 -0.017242 0.063883 -0.001876 7.28168 3.20556 2.95452 -0.003429 -0.023205 0.007809 7.05843 13.08578 3.17887 -0.035452 -0.040034 -0.090116 5.76686 -0.06749 6.16188 -0.026207 -0.010108 0.036677 4.46237 0.00380 6.98390 -0.020459 0.010791 0.001055 ----------------------------------------------------------------------------------- total drift: -0.000078 0.000055 -0.000114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6279834316 eV energy without entropy= -677.6279834316 energy(sigma->0) = -677.62798343 d Force = 0.6053760E-02[-0.873E-03, 0.130E-01] d Energy = 0.5829646E-02 0.224E-03 d Force =-0.4779908E+02[-0.478E+02,-0.478E+02] d Ewald =-0.4779911E+02 0.258E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2377562E-02 (-0.6638352E+00) number of electron 559.9999842 magnetization augmentation part 34.7291730 magnetization free energy = -0.668258146171E+03 energy without entropy= -0.668258146171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1418698E-01 (-0.1607131E-01) number of electron 559.9999842 magnetization augmentation part 34.7292859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 0.9362 free energy = -0.668272333147E+03 energy without entropy= -0.668272333147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8660183E-03 (-0.3813321E-03) number of electron 559.9999842 magnetization augmentation part 34.7280360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0556 1.7714 free energy = -0.668271467129E+03 energy without entropy= -0.668271467129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1979008E-03 (-0.3005843E-03) number of electron 559.9999842 magnetization augmentation part 34.7281174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.0258 0.9444 0.9444 free energy = -0.668271269228E+03 energy without entropy= -0.668271269228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2427738E-04 (-0.5150000E-04) number of electron 559.9999842 magnetization augmentation part 34.7281174 magnetization free energy = -0.668271244951E+03 energy without entropy= -0.668271244951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7682 2 -39.1315 3 -38.4610 4 -38.7401 5 -38.7682 6 -39.1315 7 -38.7401 8 -38.4610 9 -42.6679 10 -42.5571 11 -44.1533 12 -43.2688 13 -43.8269 14 -43.8269 15 -43.2688 16 -44.1533 17 -97.7892 18 -98.4565 19 -98.2477 20 -98.9200 21 -98.4565 22 -97.7892 23 -98.9200 24 -98.2477 25 -97.8369 26 -97.2248 27 -97.5595 28 -96.6007 29 -97.8369 30 -97.2248 31 -96.6007 32 -97.5595 33 -77.5530 34 -78.7387 35 -77.6721 36 -78.0487 37 -77.1395 38 -78.1998 39 -77.3134 40 -77.7881 41 -78.1356 42 -78.6232 43 -78.2233 44 -78.5183 45 -77.6414 46 -78.2794 47 -77.7246 48 -78.2994 49 -79.5740 50 -78.6424 51 -79.0840 52 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0.073820 0.012072 7.27994 3.20422 2.95686 -0.036642 0.000545 -0.058908 7.06142 13.08580 3.17812 -0.010785 -0.046237 -0.040452 5.76646 -0.06956 6.16326 -0.025401 -0.005093 0.028153 4.46137 0.00602 6.98474 -0.013388 0.008166 -0.001831 ----------------------------------------------------------------------------------- total drift: -0.000088 0.000055 -0.000109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6429668020 eV energy without entropy= -677.6429668020 energy(sigma->0) = -677.64296680 d Force = 0.1518372E-01[ 0.994E-02, 0.204E-01] d Energy = 0.1498337E-01 0.200E-03 d Force =-0.4329627E+02[-0.433E+02,-0.433E+02] d Ewald =-0.4329632E+02 0.492E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014983 1 .order -0.015184 -0.020425 -0.009943 (g-gl).g = 0.674E-01 g.g = 0.614E-01 gl.gl = 0.731E-01 g(Force) = 0.614E-01 g(Stress)= 0.000E+00 ortho =-0.264E-02 gamma = 0.92191 trial = 0.34642 opt step = 0.67501 (harmonic = 0.67501) maximal distance =0.02090105 next E = -677.647882 (d E = -0.01990) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1117076E-01 (-0.5968402E+00) number of electron 559.9999843 magnetization augmentation part 34.7341075 magnetization free energy = -0.668260098466E+03 energy without entropy= -0.668260098466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1273824E-01 (-0.1443032E-01) number of electron 559.9999843 magnetization augmentation part 34.7343215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.668272836705E+03 energy without entropy= -0.668272836705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7784532E-03 (-0.3415588E-03) number of electron 559.9999843 magnetization augmentation part 34.7331166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 1.0519 1.7912 free energy = -0.668272058252E+03 energy without entropy= -0.668272058252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1648642E-03 (-0.2725852E-03) number of electron 559.9999843 magnetization augmentation part 34.7332026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 2.0385 0.9473 0.9473 free energy = -0.668271893387E+03 energy without entropy= -0.668271893387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2065623E-04 (-0.4703255E-04) number of electron 559.9999843 magnetization augmentation part 34.7332026 magnetization free energy = -0.668271872731E+03 energy without entropy= -0.668271872731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7674 2 -39.1283 3 -38.4594 4 -38.7465 5 -38.7674 6 -39.1283 7 -38.7465 8 -38.4594 9 -42.6574 10 -42.5690 11 -44.1632 12 -43.2803 13 -43.8159 14 -43.8159 15 -43.2803 16 -44.1632 17 -97.7837 18 -98.4576 19 -98.2358 20 -98.9160 21 -98.4576 22 -97.7837 23 -98.9160 24 -98.2358 25 -97.8386 26 -97.2247 27 -97.5606 28 -96.5982 29 -97.8386 30 -97.2247 31 -96.5982 32 -97.5606 33 -77.5291 34 -78.7288 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0.64412 0.040965 -0.029436 -0.000186 7.66864 1.96278 3.80504 -0.000369 0.062700 0.020325 7.49961 14.10270 4.26836 -0.003537 0.082917 0.025527 7.27830 3.20294 2.95909 -0.068443 0.022912 -0.122786 7.06425 13.08581 3.17740 0.012651 -0.052104 0.007009 5.76608 -0.07152 6.16458 -0.024525 -0.000814 0.019751 4.46042 0.00814 6.98554 -0.006497 0.005490 -0.004443 ----------------------------------------------------------------------------------- total drift: -0.000087 0.000057 -0.000065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6475540728 eV energy without entropy= -677.6475540728 energy(sigma->0) = -677.64755407 d Force = 0.4885201E-02[ 0.340E-03, 0.943E-02] d Energy = 0.4587271E-02 0.298E-03 d Force =-0.4100389E+02[-0.410E+02,-0.410E+02] d Ewald =-0.4100393E+02 0.419E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6893731E-03 (-0.6085757E+00) number of electron 559.9999853 magnetization augmentation part 34.7224827 magnetization free energy = -0.668272582760E+03 energy without entropy= -0.668272582760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1303311E-01 (-0.1485749E-01) number of electron 559.9999853 magnetization augmentation part 34.7269226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 0.9358 free energy = -0.668285615866E+03 energy without entropy= -0.668285615866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7333612E-03 (-0.3711425E-03) number of electron 559.9999853 magnetization augmentation part 34.7246646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.0813 1.5067 free energy = -0.668284882505E+03 energy without entropy= -0.668284882505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1424035E-03 (-0.2380042E-03) number of electron 559.9999853 magnetization augmentation part 34.7229953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 1.8831 0.9792 0.9792 free energy = -0.668284740101E+03 energy without entropy= -0.668284740101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7247087E-05 (-0.3827878E-04) number of electron 559.9999853 magnetization augmentation part 34.7229953 magnetization free energy = -0.668284732854E+03 energy without entropy= -0.668284732854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7653 2 -39.1239 3 -38.4590 4 -38.7389 5 -38.7653 6 -39.1239 7 -38.7389 8 -38.4590 9 -42.6500 10 -42.5579 11 -44.1677 12 -43.2811 13 -43.8059 14 -43.8059 15 -43.2811 16 -44.1677 17 -97.7840 18 -98.4524 19 -98.2410 20 -98.9102 21 -98.4524 22 -97.7840 23 -98.9102 24 -98.2410 25 -97.8342 26 -97.2184 27 -97.5604 28 -96.5984 29 -97.8342 30 -97.2184 31 -96.5984 32 -97.5604 33 -77.5358 34 -78.7152 35 -77.6779 36 -78.0656 37 -77.1357 38 -78.2084 39 -77.3133 40 -77.7692 41 -78.1078 42 -78.6242 43 -78.2580 44 -78.5062 45 -77.6212 46 -78.2668 47 -77.7077 48 -78.2936 49 -79.5573 50 -78.6927 51 -79.0754 52 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0.032021 0.015351 7.27579 3.20203 2.95958 -0.022910 -0.003873 -0.023309 7.06715 13.08513 3.17681 0.010234 -0.050713 0.005618 5.76539 -0.07343 6.16611 -0.019847 0.006439 0.003773 4.45941 0.01025 6.98625 -0.013988 0.006647 -0.008257 ----------------------------------------------------------------------------------- total drift: -0.000080 0.000051 0.000011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6642170947 eV energy without entropy= -677.6642170947 energy(sigma->0) = -677.66421709 d Force = 0.1685022E-01[ 0.119E-01, 0.218E-01] d Energy = 0.1666302E-01 0.187E-03 d Force =-0.3223469E+02[-0.322E+02,-0.323E+02] d Ewald =-0.3223465E+02-0.463E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016663 1 .order -0.016850 -0.021802 -0.011898 (g-gl).g = 0.700E-01 g.g = 0.774E-01 gl.gl = 0.614E-01 g(Force) = 0.774E-01 g(Stress)= 0.000E+00 ortho = 0.103E-02 gamma = 1.14033 trial = 0.27760 opt step = 0.61110 (harmonic = 0.61110) maximal distance =0.02361017 next E = -677.671551 (d E = -0.02400) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1543183E-01 (-0.8777761E+00) number of electron 559.9999869 magnetization augmentation part 34.7108703 magnetization free energy = -0.668269308272E+03 energy without entropy= -0.668269308272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1870642E-01 (-0.2134069E-01) number of electron 559.9999869 magnetization augmentation part 34.7166104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.668288014696E+03 energy without entropy= -0.668288014696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1062873E-02 (-0.5335338E-03) number of electron 559.9999869 magnetization augmentation part 34.7136808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 1.0779 1.5238 free energy = -0.668286951823E+03 energy without entropy= -0.668286951823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2385390E-03 (-0.3425542E-03) number of electron 559.9999869 magnetization augmentation part 34.7115174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.9058 0.9740 0.9740 free energy = -0.668286713284E+03 energy without entropy= -0.668286713284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2029266E-04 (-0.5525227E-04) number of electron 559.9999869 magnetization augmentation part 34.7115174 magnetization free energy = -0.668286692991E+03 energy without entropy= -0.668286692991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7621 2 -39.1189 3 -38.4603 4 -38.7260 5 -38.7621 6 -39.1189 7 -38.7260 8 -38.4603 9 -42.6422 10 -42.5401 11 -44.1713 12 -43.2817 13 -43.7950 14 -43.7950 15 -43.2818 16 -44.1713 17 -97.7839 18 -98.4445 19 -98.2465 20 -98.9031 21 -98.4445 22 -97.7839 23 -98.9031 24 -98.2465 25 -97.8287 26 -97.2101 27 -97.5611 28 -96.5968 29 -97.8287 30 -97.2101 31 -96.5968 32 -97.5611 33 -77.5449 34 -78.6995 35 -77.6837 36 -78.0698 37 -77.1326 38 -78.2044 39 -77.3107 40 -77.7707 41 -78.0937 42 -78.6329 43 -78.2767 44 -78.5092 45 -77.6185 46 -78.2414 47 -77.7068 48 -78.2693 49 -79.5501 50 -78.7235 51 -79.0705 52 -78.6603 53 -78.4452 54 -78.1021 55 -77.1214 56 -79.4081 57 -78.8216 58 -79.0320 59 -78.0225 60 -78.6995 61 -77.5449 62 -78.0698 63 -77.6837 64 -78.2044 65 -77.1326 66 -77.7707 67 -77.3107 68 -78.6329 69 -78.0937 70 -78.5092 71 -78.2767 72 -78.2414 73 -77.6185 74 -78.2693 75 -77.7068 76 -79.5501 77 -78.7235 78 -78.6603 79 -79.0705 80 -78.1021 81 -78.4452 82 -79.4081 83 -77.1214 84 -79.0320 85 -78.8216 86 -78.0225 87 -42.4385 88 -43.2874 89 -42.1645 90 -42.7364 91 -42.5319 92 -41.7676 93 -42.6423 94 -42.0618 95 -41.3566 96 -41.7743 97 -41.7717 98 -41.7385 99 -41.0001 100 -43.0221 101 -40.9624 102 -42.4996 103 -42.6323 104 -42.6444 105 -41.9694 106 -42.4298 107 -42.0931 108 -41.7969 109 -42.4385 110 -43.2874 111 -42.1645 112 -42.7365 113 -41.7676 114 -42.5319 115 -42.0618 116 -42.6422 117 -41.7743 118 -41.3566 119 -41.7385 120 -41.7717 121 -43.0221 122 -41.0001 123 -42.4996 124 -40.9624 125 -42.6444 126 -42.6323 127 -42.4300 128 -41.9694 129 -42.0931 130 -41.7969 E-fermi : -3.3549 XC(G=0): -4.1764 alpha+bet : -3.3226 Fermi energy: -3.3549206539 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8513 2.00000 2 -31.8513 2.00000 3 -31.4963 2.00000 4 -31.4963 2.00000 5 -31.4748 2.00000 6 -31.4659 2.00000 7 -31.1894 2.00000 8 -31.1863 2.00000 9 -27.3220 2.00000 10 -27.3212 2.00000 11 -26.8907 2.00000 12 -26.8884 2.00000 13 -26.6845 2.00000 14 -26.6842 2.00000 15 -26.2239 2.00000 16 -26.2218 2.00000 17 -24.1041 2.00000 18 -24.1041 2.00000 19 -24.0409 2.00000 20 -24.0408 2.00000 21 -23.7706 2.00000 22 -23.7461 2.00000 23 -23.7265 2.00000 24 -23.6862 2.00000 25 -23.5192 2.00000 26 -23.4876 2.00000 27 -23.4105 2.00000 28 -23.4092 2.00000 29 -23.3534 2.00000 30 -23.3451 2.00000 31 -23.2660 2.00000 32 -23.2564 2.00000 33 -23.1667 2.00000 34 -23.1665 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0.64312 -0.101245 0.025197 0.024876 7.67022 1.96277 3.80829 0.004624 0.012101 0.026870 7.49572 14.10520 4.26825 0.000326 -0.028271 0.003207 7.27278 3.20092 2.96018 0.031107 -0.034976 0.094304 7.07063 13.08430 3.17609 0.007604 -0.048972 0.004003 5.76456 -0.07572 6.16794 -0.013960 0.015341 -0.015760 4.45821 0.01278 6.98710 -0.022056 0.007853 -0.012832 ----------------------------------------------------------------------------------- total drift: -0.000070 0.000031 0.000113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6706895318 eV energy without entropy= -677.6706895318 energy(sigma->0) = -677.67068953 d Force = 0.6764401E-02[-0.765E-03, 0.143E-01] d Energy = 0.6472437E-02 0.292E-03 d Force =-0.3862551E+02[-0.386E+02,-0.387E+02] d Ewald =-0.3862543E+02-0.831E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7985734E-02 (-0.7233137E+00) number of electron 559.9999868 magnetization augmentation part 34.7052729 magnetization free energy = -0.668278727550E+03 energy without entropy= -0.668278727550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1517653E-01 (-0.1762789E-01) number of electron 559.9999868 magnetization augmentation part 34.7122390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.668293904078E+03 energy without entropy= -0.668293904078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9342990E-03 (-0.4516281E-03) number of electron 559.9999868 magnetization augmentation part 34.7084026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 1.0380 1.8874 free energy = -0.668292969779E+03 energy without entropy= -0.668292969779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2251505E-03 (-0.3851194E-03) number of electron 559.9999868 magnetization augmentation part 34.7056757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.1506 0.9199 0.9199 free energy = -0.668292744629E+03 energy without entropy= -0.668292744629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5273024E-04 (-0.7053573E-04) number of electron 559.9999868 magnetization augmentation part 34.7056757 magnetization free energy = -0.668292691899E+03 energy without entropy= -0.668292691899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7631 2 -39.1180 3 -38.4629 4 -38.7286 5 -38.7631 6 -39.1180 7 -38.7286 8 -38.4629 9 -42.6477 10 -42.5435 11 -44.1855 12 -43.2610 13 -43.7863 14 -43.7863 15 -43.2610 16 -44.1855 17 -97.7868 18 -98.4447 19 -98.2521 20 -98.8990 21 -98.4447 22 -97.7868 23 -98.8990 24 -98.2521 25 -97.8264 26 -97.2064 27 -97.5578 28 -96.5987 29 -97.8264 30 -97.2064 31 -96.5987 32 -97.5578 33 -77.5558 34 -78.7189 35 -77.6748 36 -78.0714 37 -77.1270 38 -78.2230 39 -77.3042 40 -77.7599 41 -78.1102 42 -78.6094 43 -78.2373 44 -78.5069 45 -77.6395 46 -78.2379 47 -77.7180 48 -78.2685 49 -79.5381 50 -78.7531 51 -79.0727 52 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----------------------------------------------------------------------------------------------- -.674E-04 -.786E-06 0.267E-03 -.341E-12 -.579E-12 0.205E-11 -.266E-14 -.204E-13 -.849E-14 0.554E-06 0.236E-05 -.668E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30364 8.02151 3.64998 0.021237 -0.002210 0.010284 5.22197 8.15182 6.16075 0.004087 0.011908 0.006850 5.58441 12.94720 6.29193 -0.012580 0.006487 0.016475 5.55404 2.80934 5.73813 0.000947 0.015818 0.016353 0.09796 0.00629 6.31075 -0.021237 0.002210 -0.010284 3.17963 -0.12402 3.79998 -0.004087 -0.011908 -0.006850 2.84756 5.21846 4.22259 -0.000947 -0.015818 -0.016353 2.81720 11.13620 3.66879 0.012580 -0.006487 -0.016475 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.92279 4.11784 0.87603 0.139672 -0.002743 0.028852 1.81329 12.93530 8.53555 -0.073096 0.082848 0.037263 5.80398 0.38984 1.62685 0.034826 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-0.000502 3.94478 8.01275 2.97312 0.025044 -0.005842 0.013631 8.38432 0.09152 1.52245 0.027132 -0.007604 0.037673 7.81304 -0.92419 0.47510 -0.037783 0.029469 0.026098 5.85469 1.24326 9.16387 -0.004263 -0.020690 -0.016562 5.45539 0.95733 10.63750 0.017977 0.041058 0.068592 1.62657 2.55657 4.89336 -0.069985 0.087067 -0.051651 1.43296 13.65476 4.86117 -0.001368 0.008569 -0.023220 0.73101 2.21708 3.63600 0.023551 0.067857 0.030257 0.67888 13.97164 3.46586 0.021712 -0.047714 -0.002468 5.16461 6.78212 0.42111 0.032215 0.047165 -0.010431 6.32177 8.81928 0.09195 -0.032074 0.027734 0.012657 6.71371 6.76898 0.72804 -0.020701 -0.045911 -0.013210 7.73017 9.48484 0.23517 -0.020194 0.041280 0.035406 0.93037 1.69347 0.76814 -0.047837 0.045261 0.013063 0.33444 13.14348 0.85092 -0.001512 -0.028507 0.025378 2.49808 1.62960 0.69389 0.026717 0.080149 -0.010119 1.79842 13.51662 0.64307 -0.068637 0.010204 0.025642 7.67102 1.96296 3.81024 0.002314 -0.034682 0.021199 7.49393 14.10589 4.26825 -0.005251 0.010501 -0.002435 7.27075 3.19941 2.96225 0.016180 -0.027445 0.060752 7.07371 13.08279 3.17556 -0.031503 -0.035101 -0.062748 5.76362 -0.07740 6.16924 -0.020274 0.013347 0.000502 4.45682 0.01505 6.98760 -0.025044 0.005842 -0.013631 ----------------------------------------------------------------------------------- total drift: -0.000067 0.000002 0.000200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6826693357 eV energy without entropy= -677.6826693357 energy(sigma->0) = -677.68266934 d Force = 0.1234581E-01[ 0.719E-02, 0.175E-01] d Energy = 0.1197980E-01 0.366E-03 d Force =-0.2803167E+02[-0.280E+02,-0.281E+02] d Ewald =-0.2803167E+02 0.473E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011980 1 .order -0.012346 -0.017504 -0.007187 (g-gl).g = 0.634E-01 g.g = 0.527E-01 gl.gl = 0.774E-01 g(Force) = 0.527E-01 g(Stress)= 0.000E+00 ortho =-0.229E-02 gamma = 0.81894 trial = 0.34430 opt step = 0.58415 (harmonic = 0.58415) maximal distance =0.01948728 next E = -677.685539 (d E = -0.01485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8653402E-02 (-0.3513013E+00) number of electron 559.9999864 magnetization augmentation part 34.7018260 magnetization free energy = -0.668284091227E+03 energy without entropy= -0.668284091227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7422763E-02 (-0.8636094E-02) number of electron 559.9999864 magnetization augmentation part 34.7065735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.668291513990E+03 energy without entropy= -0.668291513990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4597695E-03 (-0.2178554E-03) number of electron 559.9999864 magnetization augmentation part 34.7040822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 1.0336 1.8978 free energy = -0.668291054221E+03 energy without entropy= -0.668291054221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8807542E-04 (-0.1925635E-03) number of electron 559.9999864 magnetization augmentation part 34.7021903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.1395 0.9167 0.9167 free energy = -0.668290966145E+03 energy without entropy= -0.668290966145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1962457E-04 (-0.3492522E-04) number of electron 559.9999864 magnetization augmentation part 34.7021903 magnetization free energy = -0.668290946521E+03 energy without entropy= -0.668290946521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7647 2 -39.1179 3 -38.4647 4 -38.7338 5 -38.7647 6 -39.1179 7 -38.7338 8 -38.4648 9 -42.6517 10 -42.5491 11 -44.1978 12 -43.2437 13 -43.7800 14 -43.7800 15 -43.2437 16 -44.1978 17 -97.7868 18 -98.4466 19 -98.2528 20 -98.8987 21 -98.4466 22 -97.7868 23 -98.8987 24 -98.2528 25 -97.8258 26 -97.2042 27 -97.5553 28 -96.6021 29 -97.8258 30 -97.2042 31 -96.6021 32 -97.5553 33 -77.5607 34 -78.7323 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0.64304 -0.046743 0.000149 0.025843 7.67159 1.96310 3.81160 0.000803 -0.068024 0.017104 7.49268 14.10636 4.26825 -0.009044 0.037416 -0.006504 7.26934 3.19835 2.96369 0.005715 -0.022271 0.036787 7.07585 13.08174 3.17518 -0.058811 -0.025658 -0.109804 5.76297 -0.07857 6.17014 -0.024809 0.011793 0.011505 4.45586 0.01663 6.98796 -0.026724 0.003994 -0.014264 ----------------------------------------------------------------------------------- total drift: -0.000070 -0.000022 0.000247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.6850692594 eV energy without entropy= -677.6850692594 energy(sigma->0) = -677.68506926 d Force = 0.2465164E-02[-0.764E-04, 0.501E-02] d Energy = 0.2399924E-02 0.652E-04 d Force =-0.1948062E+02[-0.195E+02,-0.195E+02] d Ewald =-0.1948062E+02 0.512E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3833658E-02 (-0.7317561E+00) number of electron 559.9999862 magnetization augmentation part 34.7077671 magnetization free energy = -0.668287132487E+03 energy without entropy= -0.668287132487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1508426E-01 (-0.1751374E-01) number of electron 559.9999862 magnetization augmentation part 34.7106109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 0.8841 free energy = -0.668302216742E+03 energy without entropy= -0.668302216742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7594465E-03 (-0.4316069E-03) number of electron 559.9999862 magnetization augmentation part 34.7082664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1410 1.4106 free energy = -0.668301457296E+03 energy without entropy= -0.668301457296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2209143E-03 (-0.3317760E-03) number of electron 559.9999862 magnetization augmentation part 34.7075335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 1.8535 0.9290 0.9290 free energy = -0.668301236381E+03 energy without entropy= -0.668301236381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2037271E-04 (-0.5105656E-04) number of electron 559.9999862 magnetization augmentation part 34.7075335 magnetization free energy = -0.668301216009E+03 energy without entropy= -0.668301216009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7671 2 -39.1165 3 -38.4611 4 -38.7415 5 -38.7671 6 -39.1165 7 -38.7415 8 -38.4611 9 -42.6406 10 -42.5645 11 -44.1936 12 -43.2443 13 -43.7770 14 -43.7770 15 -43.2444 16 -44.1936 17 -97.7870 18 -98.4467 19 -98.2428 20 -98.9026 21 -98.4467 22 -97.7870 23 -98.9026 24 -98.2428 25 -97.8275 26 -97.1982 27 -97.5516 28 -96.5975 29 -97.8275 30 -97.1982 31 -96.5975 32 -97.5516 33 -77.5433 34 -78.7317 35 -77.6680 36 -78.0650 37 -77.1311 38 -78.2354 39 -77.3099 40 -77.7571 41 -78.1202 42 -78.5906 43 -78.2098 44 -78.5113 45 -77.6377 46 -78.2432 47 -77.7101 48 -78.2866 49 -79.5188 50 -78.8058 51 -79.0682 52 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-0.013910 7.26747 3.19646 2.96641 -0.035343 0.004627 -0.055925 7.07773 13.07978 3.17258 -0.034048 0.001811 -0.045207 5.76159 -0.07998 6.17161 -0.020955 0.012989 0.009452 4.45400 0.01892 6.98818 -0.008973 -0.004207 -0.011771 ----------------------------------------------------------------------------------- total drift: -0.000076 -0.000046 0.000251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7002396048 eV energy without entropy= -677.7002396048 energy(sigma->0) = -677.70023960 d Force = 0.1533198E-01[ 0.113E-01, 0.194E-01] d Energy = 0.1517035E-01 0.162E-03 d Force =-0.3894540E+02[-0.389E+02,-0.390E+02] d Ewald =-0.3894539E+02-0.460E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015170 1 .order -0.015332 -0.019356 -0.011308 (g-gl).g = 0.451E-01 g.g = 0.496E-01 gl.gl = 0.527E-01 g(Force) = 0.496E-01 g(Stress)= 0.000E+00 ortho =-0.319E-03 gamma = 0.85555 trial = 0.39227 opt step = 0.94347 (harmonic = 0.94347) maximal distance =0.02897218 next E = -677.708346 (d E = -0.02328) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2688259E-01 (-0.1442416E+01) number of electron 559.9999867 magnetization augmentation part 34.7141764 magnetization free energy = -0.668274353795E+03 energy without entropy= -0.668274353795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2983498E-01 (-0.3467766E-01) number of electron 559.9999867 magnetization augmentation part 34.7187034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 0.8844 free energy = -0.668304188779E+03 energy without entropy= -0.668304188779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1534981E-02 (-0.8628280E-03) number of electron 559.9999867 magnetization augmentation part 34.7148777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1371 1.4105 free energy = -0.668302653799E+03 energy without entropy= -0.668302653799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4874132E-03 (-0.6621459E-03) number of electron 559.9999867 magnetization augmentation part 34.7135421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 1.8584 0.9289 0.9289 free energy = -0.668302166386E+03 energy without entropy= -0.668302166386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6103388E-04 (-0.1030267E-03) number of electron 559.9999867 magnetization augmentation part 34.7139557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.3746 1.0197 1.0197 0.8595 free energy = -0.668302105352E+03 energy without entropy= -0.668302105352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3434863E-04 (-0.3989405E-04) number of electron 559.9999867 magnetization augmentation part 34.7139557 magnetization free energy = -0.668302139700E+03 energy without entropy= -0.668302139700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7698 2 -39.1128 3 -38.4517 4 -38.7535 5 -38.7698 6 -39.1128 7 -38.7535 8 -38.4517 9 -42.6203 10 -42.5893 11 -44.1838 12 -43.2490 13 -43.7717 14 -43.7717 15 -43.2490 16 -44.1838 17 -97.7895 18 -98.4469 19 -98.2297 20 -98.9068 21 -98.4469 22 -97.7895 23 -98.9068 24 -98.2297 25 -97.8287 26 -97.1891 27 -97.5446 28 -96.5913 29 -97.8287 30 -97.1891 31 -96.5913 32 -97.5446 33 -77.5161 34 -78.7277 35 -77.6662 36 -78.0500 37 -77.1444 38 -78.2274 39 -77.3259 40 -77.7625 41 -78.1191 42 -78.5845 43 -78.2078 44 -78.5150 45 -77.6196 46 -78.2531 47 -77.6907 48 -78.3098 49 -79.5033 50 -78.8505 51 -79.0590 52 -78.6953 53 -78.4240 54 -78.1195 55 -77.1432 56 -79.3645 57 -78.7876 58 -79.0551 59 -78.0191 60 -78.7277 61 -77.5161 62 -78.0500 63 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-.471E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30877 8.01532 3.66106 0.018176 0.016053 -0.000779 5.22134 8.15531 6.15861 0.006200 0.016095 0.007623 5.58015 12.95148 6.27710 -0.029789 -0.005584 0.018150 5.55463 2.80795 5.74759 -0.004824 0.018734 -0.000861 0.09283 0.01248 6.29966 -0.018176 -0.016053 0.000779 3.18027 -0.12751 3.80211 -0.006200 -0.016095 -0.007623 2.84698 5.21985 4.21314 0.004824 -0.018734 0.000861 2.82145 11.13192 3.68362 0.029789 0.005584 -0.018150 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.93561 4.13396 0.87385 0.065249 -0.073991 -0.016167 1.79839 12.93943 8.53302 -0.035717 0.077595 0.056289 5.80652 0.39281 1.63486 0.051006 -0.012294 -0.022995 2.59508 7.63499 8.32587 -0.051006 0.012294 0.022995 6.60321 11.14397 1.42771 0.035717 -0.077595 -0.056289 6.46599 3.89384 9.08688 -0.065249 0.073991 0.016167 8.51028 13.40272 7.98047 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0.016774 -0.016878 -0.008119 ----------------------------------------------------------------------------------- total drift: -0.000076 -0.000054 0.000252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7079537899 eV energy without entropy= -677.7079537899 energy(sigma->0) = -677.70795379 d Force = 0.7165409E-02[-0.156E-02, 0.159E-01] d Energy = 0.7714185E-02-0.549E-03 d Force =-0.5453615E+02[-0.544E+02,-0.546E+02] d Ewald =-0.5453612E+02-0.302E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2291873E-02 (-0.2777736E+00) number of electron 559.9999880 magnetization augmentation part 34.7154903 magnetization free energy = -0.668304397225E+03 energy without entropy= -0.668304397225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5827919E-02 (-0.6665704E-02) number of electron 559.9999880 magnetization augmentation part 34.7159481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 0.9029 free energy = -0.668310225144E+03 energy without entropy= -0.668310225144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2832755E-03 (-0.1636459E-03) number of electron 559.9999880 magnetization augmentation part 34.7151946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 1.0628 1.5480 free energy = -0.668309941868E+03 energy without entropy= -0.668309941868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4916909E-04 (-0.1243819E-03) number of electron 559.9999880 magnetization augmentation part 34.7151244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.9414 0.9353 0.9353 free energy = -0.668309892699E+03 energy without entropy= -0.668309892699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1543500E-05 (-0.1887444E-04) number of electron 559.9999880 magnetization augmentation part 34.7151244 magnetization free energy = -0.668309894242E+03 energy without entropy= -0.668309894242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251578 Edisp (eV): -9.40834 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 102925.75149102620.93783************ -369.61231 -58.94867 775.54736 Hartree112063.13853111795.69925************ -173.64211 -96.38411 493.41063 E(xc) -2505.75926 -2506.53463 -2507.09605 -0.08429 -1.09454 2.81869 Local ************************209914.53135 512.89200 127.37730 -1186.13025 n-local -672.47715 -677.20670 -680.44027 -3.16806 7.62241 -2.65873 augment 154.87736 155.86957 162.95310 1.89717 0.71036 -4.24648 Kinetic 10198.06585 10225.25064 10284.56566 34.41544 23.65437 -78.69506 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.28192 -9.98095 -8.16601 -0.56343 0.09684 0.49372 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7182351213 eV energy without entropy= -677.7182351213 energy(sigma->0) = -677.71823512 d Force = 0.9964499E-02[ 0.869E-02, 0.112E-01] d Energy = 0.1028133E-01-0.317E-03 d Force =-0.2655064E+02[-0.265E+02,-0.266E+02] d Ewald =-0.2655065E+02 0.214E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010281 1 .order -0.009964 -0.011240 -0.008689 (g-gl).g = 0.979E-01 g.g = 0.975E-01 gl.gl = 0.496E-01 g(Force) = 0.975E-01 g(Stress)= 0.000E+00 ortho =-0.283E-02 gamma = 1.97336 trial = 0.12227 opt step = 0.48907 (harmonic = 0.53863) maximal distance =0.03413175 next E = -677.732712 (d E = -0.02476) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4292327E-01 (-0.2489279E+01) number of electron 559.9999916 magnetization augmentation part 34.7202968 magnetization free energy = -0.668266969429E+03 energy without entropy= -0.668266969429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5286663E-01 (-0.6074267E-01) number of electron 559.9999915 magnetization augmentation part 34.7240046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 0.8919 free energy = -0.668319836061E+03 energy without entropy= -0.668319836061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2833806E-02 (-0.1522166E-02) number of electron 559.9999915 magnetization augmentation part 34.7194914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.0689 1.5069 free energy = -0.668317002256E+03 energy without entropy= -0.668317002256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7826961E-03 (-0.1194086E-02) number of electron 559.9999915 magnetization augmentation part 34.7182296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 1.8986 0.9313 0.9313 free energy = -0.668316219560E+03 energy without entropy= -0.668316219560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1453850E-03 (-0.1954374E-03) number of electron 559.9999915 magnetization augmentation part 34.7188254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.4237 1.0137 1.0137 0.8509 free energy = -0.668316074175E+03 energy without entropy= -0.668316074175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4709646E-04 (-0.6077498E-04) number of electron 559.9999915 magnetization augmentation part 34.7188254 magnetization free energy = -0.668316121271E+03 energy without entropy= -0.668316121271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7675 2 -39.1055 3 -38.4409 4 -38.7378 5 -38.7675 6 -39.1055 7 -38.7378 8 -38.4409 9 -42.6126 10 -42.5641 11 -44.1576 12 -43.2703 13 -43.7633 14 -43.7633 15 -43.2703 16 -44.1576 17 -97.7893 18 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0.022217 -0.080893 -0.006085 0.91803 1.72756 0.77872 0.092184 0.019031 0.011239 0.32397 13.16283 0.87267 -0.042025 -0.024808 0.043316 2.49992 1.64430 0.69200 -0.090316 -0.000637 0.024966 1.78022 13.53319 0.64572 -0.047073 0.058237 0.055949 7.67533 1.95897 3.82251 -0.002996 -0.012433 0.005461 7.48289 14.11516 4.26708 -0.025739 -0.100924 -0.093746 7.25799 3.19013 2.97242 0.010860 -0.024153 0.034870 7.08501 13.07320 3.16362 0.003751 0.083495 0.077544 5.75586 -0.08512 6.17750 -0.008654 0.019676 0.001124 4.44722 0.02738 6.98886 -0.017762 -0.010514 -0.010469 ----------------------------------------------------------------------------------- total drift: -0.000044 0.000012 0.000219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7319766457 eV energy without entropy= -677.7319766457 energy(sigma->0) = -677.73197665 d Force = 0.1293636E-01[-0.194E-03, 0.261E-01] d Energy = 0.1374152E-01-0.805E-03 d Force =-0.7939131E+02[-0.792E+02,-0.796E+02] d Ewald =-0.7939129E+02-0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3161945E-02 (-0.1705375E+00) number of electron 559.9999924 magnetization augmentation part 34.7172545 magnetization free energy = -0.668319236119E+03 energy without entropy= -0.668319236119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3661927E-02 (-0.4190576E-02) number of electron 559.9999924 magnetization augmentation part 34.7183435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.668322898046E+03 energy without entropy= -0.668322898046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2015744E-03 (-0.1064554E-03) number of electron 559.9999924 magnetization augmentation part 34.7175288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 1.0560 1.6125 free energy = -0.668322696472E+03 energy without entropy= -0.668322696472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2302753E-04 (-0.5527604E-04) number of electron 559.9999924 magnetization augmentation part 34.7175288 magnetization free energy = -0.668322673444E+03 energy without entropy= -0.668322673444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7661 2 -39.1063 3 -38.4407 4 -38.7374 5 -38.7661 6 -39.1063 7 -38.7374 8 -38.4407 9 -42.6197 10 -42.5536 11 -44.1554 12 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0.005850 0.011129 2.02516 7.91225 5.94376 -0.017624 -0.009616 -0.022314 8.18610 7.68136 7.00778 0.003649 -0.009418 -0.028170 2.55759 14.02836 6.54900 -0.005436 -0.015606 -0.008399 2.75152 1.66651 6.30829 0.003181 -0.018906 0.022217 6.37644 0.11555 4.01697 0.017624 0.009616 0.022314 0.21550 0.34644 2.95295 -0.003649 0.009418 0.028170 5.65008 6.36129 3.65244 -0.003181 0.018906 -0.022217 5.84401 10.05504 3.41172 0.005436 0.015606 0.008399 4.57425 11.49831 8.84122 0.027839 0.037378 0.017725 4.51940 4.22753 8.79157 -0.027172 -0.046828 -0.049190 -0.10544 12.35976 8.45717 0.036768 -0.010222 0.019978 8.48912 3.98734 8.54456 0.046139 0.067015 0.056611 7.15850 13.02024 8.37062 -0.001147 0.031726 0.005641 6.99315 2.26266 7.99432 -0.014519 -0.078969 -0.004390 8.93232 14.72179 8.50354 -0.004229 0.007859 0.026211 9.31666 1.66175 8.63244 -0.025216 0.015146 -0.088913 3.74247 9.20452 8.60679 -0.020341 0.023582 -0.064735 4.42712 6.64372 8.36378 0.071382 -0.027254 0.034638 2.27003 11.07400 8.21231 -0.099025 0.059213 -0.007138 2.41176 5.42813 8.28560 -0.012311 0.028592 -0.009369 8.63167 13.45662 6.45889 0.003608 0.031602 0.020456 8.84222 2.64740 6.47470 -0.014869 -0.017651 0.048411 4.06711 10.58058 6.62357 0.014229 0.028652 -0.038135 4.11970 5.04566 6.54115 -0.006901 -0.028288 0.039700 0.78347 8.11493 9.05829 -0.012462 0.073751 -0.007925 3.06413 6.36096 0.02857 -0.026998 -0.095272 0.007778 7.52892 10.81490 5.83604 0.005867 0.000460 -0.004549 7.35581 5.04083 5.76277 0.047154 -0.114551 0.035239 1.61376 14.37580 9.90013 0.006289 -0.098555 -0.059487 2.40665 0.81718 9.77302 0.047577 0.023952 0.017564 7.49970 10.13609 9.17078 -0.024097 0.054159 -0.019549 6.69617 5.85330 9.55749 -0.021811 -0.078128 0.037545 0.88741 10.92587 5.90178 -0.030804 0.004569 0.023042 0.72408 5.08695 6.13120 -0.001779 -0.007920 0.037707 3.02866 8.31642 2.90458 0.016016 -0.022907 -0.000951 3.88220 3.80027 1.16915 0.027172 0.046828 0.049190 3.82735 12.58509 1.11951 -0.027839 -0.037378 -0.017725 9.51431 4.04046 1.41617 -0.046139 -0.067015 -0.056611 8.50704 11.72364 1.50355 -0.036768 0.010222 -0.019978 1.40845 5.76514 1.96641 0.014519 0.078969 0.004390 1.24310 11.06316 1.59011 0.001147 -0.031726 -0.005641 8.68677 6.36605 1.32829 0.025216 -0.015146 0.088913 9.07111 9.36161 1.45719 0.004229 -0.007859 -0.026211 3.97448 1.38408 1.59695 -0.071382 0.027254 -0.034638 4.65913 14.87888 1.35393 0.020341 -0.023582 0.064735 5.98984 2.59967 1.67513 0.012311 -0.028592 0.009369 6.13157 13.00940 1.74841 0.099025 -0.059213 0.007138 9.16121 5.38040 3.48602 0.014869 0.017651 -0.048411 9.37176 10.62678 3.50184 -0.003608 -0.031602 -0.020456 4.28190 2.98214 3.41957 0.006901 0.028288 -0.039700 4.33449 13.50282 3.33716 -0.014229 -0.028652 0.038135 7.61813 -0.08713 0.90243 0.012462 -0.073751 0.007925 5.33747 1.66684 9.93215 0.026998 0.095272 -0.007778 1.04579 2.98697 4.19795 -0.047154 0.114551 -0.035239 0.87268 13.26850 4.12468 -0.005867 -0.000460 0.004549 5.99496 7.21062 0.18771 -0.047577 -0.023952 -0.017564 6.78784 9.70760 0.06059 -0.006289 0.098555 0.059487 1.70543 2.17450 0.40324 0.021811 0.078128 -0.037545 0.90190 13.94731 0.78994 0.024097 -0.054159 0.019549 7.67753 2.94085 3.82952 0.001779 0.007920 -0.037707 7.51419 13.15753 4.05894 0.030804 -0.004569 -0.023042 5.37294 -0.28862 7.05615 -0.016016 0.022907 0.000951 0.02189 7.95623 8.41991 -0.018662 0.000717 0.016810 0.60485 8.99758 9.43527 0.056078 -0.058522 -0.024791 2.56502 6.75775 0.78096 -0.007986 0.031356 -0.014623 2.96597 6.99238 -0.70547 -0.036296 -0.072331 -0.036645 6.98210 10.42420 5.10784 -0.040869 -0.022770 -0.004719 6.77584 5.46223 5.06038 -0.039975 0.034724 -0.059241 7.71295 10.13430 6.51926 -0.013234 0.036389 0.033587 7.66735 5.80053 6.32201 -0.020082 0.055525 0.021646 2.08925 15.26653 9.86695 -0.041634 0.049011 -0.007163 3.26277 1.24580 9.57017 0.005048 -0.010408 -0.015335 0.66474 14.61620 9.70161 -0.003647 0.069257 0.009925 1.72076 1.27482 9.24551 -0.013304 0.034751 -0.003627 8.07870 10.91913 9.08588 0.050260 0.039502 -0.044225 7.48363 6.29731 9.18103 -0.089829 -0.022133 -0.008622 6.62311 10.54845 9.31419 0.019182 -0.044017 -0.053056 5.90224 6.38236 9.26852 0.096309 -0.006313 -0.019217 0.91987 9.96823 5.69469 0.025197 0.089282 0.091130 0.72598 6.06921 6.13719 0.001972 0.018217 -0.005287 1.31573 11.01009 6.79731 0.020056 -0.076755 -0.027667 1.14471 4.83854 6.98759 -0.019400 0.030330 -0.052499 2.64649 8.11329 3.78255 0.008255 -0.020534 -0.001668 3.95528 7.99960 2.97191 0.031619 0.006981 0.012206 8.37971 0.07157 1.54081 0.018662 -0.000717 -0.016810 7.79675 -0.96978 0.52546 -0.056078 0.058522 0.024791 5.83658 1.27005 9.17977 0.007986 -0.031356 0.014623 5.43563 1.03542 10.66620 0.036296 0.072331 0.036645 1.62577 2.56557 4.90035 0.039975 -0.034724 0.059241 1.41951 13.65920 4.85288 0.040869 0.022770 0.004719 0.73425 2.22727 3.63871 0.020082 -0.055525 -0.021646 0.68865 13.94910 3.44146 0.013234 -0.036389 -0.033587 5.13883 6.78200 0.39055 -0.005048 0.010408 0.015335 6.31235 8.81687 0.09377 0.041634 -0.049011 0.007163 6.68084 6.75298 0.71522 0.013304 -0.034751 0.003627 7.73687 9.46720 0.25911 0.003647 -0.069257 -0.009925 0.91797 1.73049 0.77969 0.089829 0.022133 0.008622 0.32290 13.16427 0.87485 -0.050260 -0.039502 0.044225 2.49937 1.64544 0.69220 -0.096309 0.006313 0.019217 1.77849 13.53495 0.64653 -0.019182 0.044017 0.053056 7.67562 1.95859 3.82354 -0.001972 -0.018217 0.005287 7.48173 14.11517 4.26604 -0.025197 -0.089282 -0.091130 7.25689 3.18926 2.97313 0.019400 -0.030330 0.052499 7.08587 13.07331 3.16342 -0.020056 0.076755 0.027667 5.75511 -0.08549 6.17818 -0.008255 0.020534 0.001668 4.44632 0.02820 6.98882 -0.031619 -0.006981 -0.012206 ----------------------------------------------------------------------------------- total drift: -0.000040 0.000014 0.000187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7411231826 eV energy without entropy= -677.7411231826 energy(sigma->0) = -677.74112318 d Force = 0.8588852E-02[ 0.652E-02, 0.107E-01] d Energy = 0.9146537E-02-0.558E-03 d Force =-0.1888986E+02[-0.189E+02,-0.189E+02] d Ewald =-0.1888987E+02 0.556E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009147 1 .order -0.008589 -0.010654 -0.006524 (g-gl).g = 0.429E-01 g.g = 0.547E-01 gl.gl = 0.975E-01 g(Force) = 0.547E-01 g(Stress)= 0.000E+00 ortho =-0.528E-03 gamma = 0.44042 trial = 0.19563 opt step = 0.32692 (harmonic = 0.50469) maximal distance =0.01168295 next E = -677.743481 (d E = -0.01150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6235096E-03 (-0.7667227E-01) number of electron 559.9999930 magnetization augmentation part 34.7163630 magnetization free energy = -0.668323319981E+03 energy without entropy= -0.668323319981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1614909E-02 (-0.1909183E-02) number of electron 559.9999930 magnetization augmentation part 34.7170688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 1.0066 free energy = -0.668324934890E+03 energy without entropy= -0.668324934890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1000055E-03 (-0.5257869E-04) number of electron 559.9999930 magnetization augmentation part 34.7165440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 1.0386 1.6319 free energy = -0.668324834885E+03 energy without entropy= -0.668324834885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1796347E-05 (-0.3108204E-04) number of electron 559.9999930 magnetization augmentation part 34.7165440 magnetization free energy = -0.668324833089E+03 energy without entropy= -0.668324833089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7654 2 -39.1085 3 -38.4415 4 -38.7383 5 -38.7654 6 -39.1085 7 -38.7383 8 -38.4415 9 -42.6260 10 -42.5455 11 -44.1538 12 -43.2577 13 -43.7623 14 -43.7623 15 -43.2577 16 -44.1538 17 -97.7856 18 -98.4154 19 -98.1925 20 -98.9230 21 -98.4154 22 -97.7856 23 -98.9230 24 -98.1925 25 -97.8208 26 -97.1631 27 -97.5355 28 -96.5861 29 -97.8208 30 -97.1631 31 -96.5861 32 -97.5355 33 -77.4802 34 -78.7571 35 -77.6846 36 -78.0079 37 -77.1237 38 -78.1767 39 -77.3059 40 -77.7484 41 -78.0617 42 -78.6225 43 -78.1931 44 -78.5198 45 -77.6431 46 -78.2196 47 -77.6708 48 -78.2992 49 -79.4965 50 -78.9548 51 -79.0471 52 -78.6526 53 -78.4365 54 -78.1299 55 -77.1709 56 -79.3288 57 -78.7752 58 -79.0264 59 -78.0064 60 -78.7571 61 -77.4803 62 -78.0079 63 -77.6846 64 -78.1767 65 -77.1237 66 -77.7484 67 -77.3059 68 -78.6225 69 -78.0618 70 -78.5198 71 -78.1931 72 -78.2196 73 -77.6431 74 -78.2992 75 -77.6708 76 -79.4965 77 -78.9548 78 -78.6526 79 -79.0471 80 -78.1299 81 -78.4365 82 -79.3288 83 -77.1709 84 -79.0264 85 -78.7752 86 -78.0064 87 -42.3618 88 -43.2572 89 -42.3244 90 -42.9435 91 -42.5286 92 -41.7794 93 -42.6068 94 -42.0601 95 -41.3370 96 -41.8244 97 -41.7718 98 -41.7607 99 -41.0428 100 -42.9347 101 -41.0198 102 -42.4600 103 -42.5695 104 -42.6506 105 -41.9562 106 -42.4271 107 -42.0722 108 -41.7750 109 -42.3618 110 -43.2573 111 -42.3245 112 -42.9434 113 -41.7794 114 -42.5286 115 -42.0601 116 -42.6068 117 -41.8244 118 -41.3369 119 -41.7606 120 -41.7718 121 -42.9346 122 -41.0428 123 -42.4599 124 -41.0198 125 -42.6507 126 -42.5695 127 -42.4272 128 -41.9561 129 -42.0723 130 -41.7750 E-fermi : -3.3602 XC(G=0): -4.1834 alpha+bet : -3.3226 Fermi energy: -3.3602006327 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8400 2.00000 2 -31.8400 2.00000 3 -31.4987 2.00000 4 -31.4987 2.00000 5 -31.4865 2.00000 6 -31.4780 2.00000 7 -31.1703 2.00000 8 -31.1668 2.00000 9 -27.3681 2.00000 10 -27.3673 2.00000 11 -26.8490 2.00000 12 -26.8467 2.00000 13 -26.6070 2.00000 14 -26.6067 2.00000 15 -26.2215 2.00000 16 -26.2192 2.00000 17 -24.0575 2.00000 18 -24.0575 2.00000 19 -23.9475 2.00000 20 -23.9472 2.00000 21 -23.7716 2.00000 22 -23.7283 2.00000 23 -23.7215 2.00000 24 -23.6690 2.00000 25 -23.6062 2.00000 26 -23.6055 2.00000 27 -23.4604 2.00000 28 -23.4359 2.00000 29 -23.4031 2.00000 30 -23.3973 2.00000 31 -23.2682 2.00000 32 -23.2612 2.00000 33 -23.1560 2.00000 34 -23.1558 2.00000 35 -23.1454 2.00000 36 -23.1453 2.00000 37 -22.9024 2.00000 38 -22.8990 2.00000 39 -22.8506 2.00000 40 -22.8483 2.00000 41 -22.7379 2.00000 42 -22.7379 2.00000 43 -22.6787 2.00000 44 -22.6747 2.00000 45 -22.5936 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144 -9.2898 2.00000 145 -9.2119 2.00000 146 -9.2104 2.00000 147 -9.1890 2.00000 148 -9.1732 2.00000 149 -9.0520 2.00000 150 -8.8952 2.00000 151 -8.8747 2.00000 152 -8.8471 2.00000 153 -8.8196 2.00000 154 -8.8178 2.00000 155 -8.7516 2.00000 156 -8.5006 2.00000 157 -8.3929 2.00000 158 -8.2861 2.00000 159 -8.2742 2.00000 160 -8.2565 2.00000 161 -8.1893 2.00000 162 -8.0909 2.00000 163 -8.0249 2.00000 164 -8.0163 2.00000 165 -7.7962 2.00000 166 -7.7837 2.00000 167 -7.5862 2.00000 168 -7.5584 2.00000 169 -7.3185 2.00000 170 -7.2777 2.00000 171 -7.2211 2.00000 172 -7.2030 2.00000 173 -7.1098 2.00000 174 -7.0932 2.00000 175 -7.0373 2.00000 176 -7.0360 2.00000 177 -6.9831 2.00000 178 -6.9370 2.00000 179 -6.9304 2.00000 180 -6.8978 2.00000 181 -6.8689 2.00000 182 -6.8136 2.00000 183 -6.7847 2.00000 184 -6.7812 2.00000 185 -6.7398 2.00000 186 -6.6823 2.00000 187 -6.6597 2.00000 188 -6.6369 2.00000 189 -6.6091 2.00000 190 -6.5862 2.00000 191 -6.5834 2.00000 192 -6.5451 2.00000 193 -6.5196 2.00000 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-.359E-04 0.119E-04 0.131E-03 -.853E-13 -.711E-13 0.111E-11 -.275E-13 -.733E-13 -.461E-13 -.443E-06 0.559E-06 0.295E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.31519 8.00970 3.67229 0.020946 0.012691 -0.015721 5.22098 8.15986 6.15686 0.002483 0.024617 0.006787 5.57408 12.95548 6.26307 -0.039969 -0.015432 0.018640 5.55510 2.80760 5.75725 0.011754 0.010503 -0.007032 0.08641 0.01810 6.28844 -0.020946 -0.012691 0.015721 3.18062 -0.13206 3.80386 -0.002483 -0.024617 -0.006787 2.84650 5.22020 4.20347 -0.011754 -0.010503 0.007032 2.82752 11.12792 3.69766 0.039969 0.015432 -0.018640 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.95201 4.14667 0.87094 -0.063383 -0.046920 -0.025797 1.78114 12.94764 8.53348 0.020773 -0.021333 0.016475 5.81186 0.39462 1.64190 0.021091 -0.063083 -0.016563 2.58974 7.63318 8.31883 -0.021091 0.063083 0.016563 6.62046 11.13576 1.42725 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-0.035928 0.072015 -0.006636 5.75461 -0.08574 6.17863 -0.008223 0.021033 0.002224 4.44572 0.02876 6.98880 -0.040951 -0.004849 -0.013331 ----------------------------------------------------------------------------------- total drift: -0.000036 0.000012 0.000161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7450207390 eV energy without entropy= -677.7450207390 energy(sigma->0) = -677.74502074 d Force = 0.3512697E-02[ 0.265E-02, 0.438E-02] d Energy = 0.3897556E-02-0.385E-03 d Force =-0.1267192E+02[-0.127E+02,-0.127E+02] d Ewald =-0.1267192E+02 0.305E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7394029E-02 (-0.3061181E+00) number of electron 559.9999942 magnetization augmentation part 34.7145381 magnetization free energy = -0.668317440856E+03 energy without entropy= -0.668317440856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6474165E-02 (-0.7565288E-02) number of electron 559.9999942 magnetization augmentation part 34.7160750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 0.9974 free energy = -0.668323915021E+03 energy without entropy= -0.668323915021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4210483E-03 (-0.1997488E-03) number of electron 559.9999942 magnetization augmentation part 34.7148697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 1.0536 1.6033 free energy = -0.668323493972E+03 energy without entropy= -0.668323493972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8747554E-04 (-0.1147876E-03) number of electron 559.9999942 magnetization augmentation part 34.7143541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.9426 0.9689 0.9689 free energy = -0.668323406497E+03 energy without entropy= -0.668323406497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5470014E-05 (-0.1920644E-04) number of electron 559.9999942 magnetization augmentation part 34.7143541 magnetization free energy = -0.668323401027E+03 energy without entropy= -0.668323401027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7653 2 -39.1137 3 -38.4445 4 -38.7412 5 -38.7653 6 -39.1137 7 -38.7412 8 -38.4445 9 -42.6387 10 -42.5320 11 -44.1516 12 -43.2466 13 -43.7635 14 -43.7635 15 -43.2466 16 -44.1516 17 -97.7824 18 -98.4073 19 -98.1886 20 -98.9267 21 -98.4073 22 -97.7824 23 -98.9267 24 -98.1886 25 -97.8225 26 -97.1641 27 -97.5351 28 -96.5957 29 -97.8225 30 -97.1641 31 -96.5957 32 -97.5351 33 -77.4705 34 -78.7649 35 -77.6735 36 -78.0048 37 -77.1200 38 -78.1660 39 -77.2896 40 -77.7331 41 -78.0607 42 -78.6223 43 -78.1780 44 -78.5104 45 -77.6632 46 -78.2147 47 -77.6810 48 -78.3166 49 -79.4996 50 -78.9774 51 -79.0496 52 -78.6361 53 -78.4295 54 -78.1362 55 -77.1778 56 -79.3282 57 -78.7795 58 -79.0204 59 -78.0069 60 -78.7649 61 -77.4705 62 -78.0048 63 -77.6735 64 -78.1660 65 -77.1201 66 -77.7331 67 -77.2896 68 -78.6223 69 -78.0607 70 -78.5104 71 -78.1780 72 -78.2147 73 -77.6632 74 -78.3166 75 -77.6810 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----------------------------------------------------------------------------------- 8.31656 8.00881 3.67424 0.021704 0.011285 -0.020418 5.22095 8.16092 6.15662 0.001877 0.024611 0.005961 5.57262 12.95603 6.26070 -0.040896 -0.015177 0.020462 5.55523 2.80769 5.75897 0.018443 0.008480 -0.006836 0.08504 0.01899 6.28649 -0.021704 -0.011285 0.020418 3.18065 -0.13312 3.80411 -0.001877 -0.024611 -0.005961 2.84637 5.22011 4.20176 -0.018443 -0.008480 0.006836 2.82898 11.12737 3.70002 0.040896 0.015177 -0.020462 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.95462 4.14831 0.87012 -0.082351 -0.028957 -0.024410 1.77807 12.94929 8.53392 0.034299 -0.047977 0.004809 5.81316 0.39424 1.64298 0.011479 -0.054765 -0.016190 2.58844 7.63356 8.31774 -0.011479 0.054765 0.016190 6.62353 11.13411 1.42680 -0.034299 0.047977 -0.004809 6.44699 3.87949 9.09060 0.082351 0.028957 0.024410 8.49790 13.40673 7.97057 0.017717 0.077995 0.209320 8.48511 2.61984 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----------------------------------------------------------------------------------- total drift: -0.000026 -0.000000 0.000133 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7470571198 eV energy without entropy= -677.7470571198 energy(sigma->0) = -677.74705712 d Force = 0.1861910E-02[-0.157E-02, 0.529E-02] d Energy = 0.2036381E-02-0.174E-03 d Force =-0.2533111E+02[-0.253E+02,-0.253E+02] d Ewald =-0.2533113E+02 0.160E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1275745E-02 (-0.2418602E+00) number of electron 559.9999951 magnetization augmentation part 34.7122826 magnetization free energy = -0.668324682242E+03 energy without entropy= -0.668324682242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5000041E-02 (-0.5676849E-02) number of electron 559.9999951 magnetization augmentation part 34.7146991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 0.9159 free energy = -0.668329682283E+03 energy without entropy= -0.668329682283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2508039E-03 (-0.1226340E-03) number of electron 559.9999951 magnetization augmentation part 34.7133769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 1.0127 1.7960 free energy = -0.668329431479E+03 energy without entropy= -0.668329431479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4213407E-04 (-0.1171210E-03) number of electron 559.9999951 magnetization augmentation part 34.7123987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 2.0354 0.8822 0.8822 free energy = -0.668329389345E+03 energy without entropy= -0.668329389345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7738228E-05 (-0.1844038E-04) number of electron 559.9999951 magnetization augmentation part 34.7123987 magnetization free energy = -0.668329381607E+03 energy without entropy= -0.668329381607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251603 Edisp (eV): -9.42595 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 103078.09081102782.81913************ -380.69471 -52.11403 784.90500 Hartree112228.73607111961.42382************ -183.18206 -95.69089 501.46804 E(xc) -2505.75755 -2506.44877 -2507.01916 -0.09460 -1.04563 2.80890 Local ************************210237.25757 533.01354 122.33346 -1204.47977 n-local -672.19155 -676.93168 -679.74099 -3.18340 7.65891 -2.36403 augment 155.05264 155.80432 162.86969 1.93382 0.55753 -4.19174 Kinetic 10200.55103 10224.07639 10282.14666 35.19504 21.73543 -78.49581 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.31411 -10.03902 -8.18465 -0.56697 0.09620 0.48390 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0.075571 0.69139 13.94279 3.43401 0.020804 -0.070946 -0.004199 5.13161 6.78197 0.38455 0.022057 0.023972 0.010071 6.31165 8.81430 0.09455 0.090893 0.073374 0.002244 6.67362 6.74769 0.71228 -0.025048 0.002624 -0.032152 7.73882 9.46049 0.26440 -0.043188 -0.031922 -0.021083 0.91861 1.73995 0.78280 0.071444 0.034982 0.000776 0.31890 13.16816 0.88212 -0.054114 -0.059104 0.045905 2.49661 1.64920 0.69291 -0.082844 0.017612 0.006923 1.77339 13.54067 0.64953 0.052262 0.002655 0.047194 7.67653 1.95713 3.82683 0.000026 -0.014017 0.004031 7.47788 14.11461 4.26198 -0.019026 -0.019562 -0.064331 7.25376 3.18612 2.97620 0.019799 -0.029683 0.048489 7.08792 13.07423 3.16208 -0.060584 0.049677 -0.065671 5.75269 -0.08645 6.18035 -0.007241 0.022596 0.003499 4.44294 0.03079 6.98857 -0.052421 -0.002973 -0.015485 ----------------------------------------------------------------------------------- total drift: -0.000019 -0.000022 0.000123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7553292155 eV energy without entropy= -677.7553292155 energy(sigma->0) = -677.75532922 d Force = 0.8167550E-02[ 0.722E-02, 0.912E-02] d Energy = 0.8272096E-02-0.105E-03 d Force =-0.2318948E+02[-0.232E+02,-0.232E+02] d Ewald =-0.2318947E+02-0.221E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008272 1 .order -0.008168 -0.009116 -0.007219 (g-gl).g = 0.629E-01 g.g = 0.544E-01 gl.gl = 0.547E-01 g(Force) = 0.544E-01 g(Stress)= 0.000E+00 ortho =-0.598E-02 gamma = 1.14931 trial = 0.19192 opt step = 0.76769 (harmonic = 0.92240) maximal distance =0.03207548 next E = -677.768963 (d E = -0.02191) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3578728E-01 (-0.2177346E+01) number of electron 559.9999981 magnetization augmentation part 34.7064560 magnetization free energy = -0.668293602062E+03 energy without entropy= -0.668293602062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4561254E-01 (-0.5195778E-01) number of electron 559.9999980 magnetization augmentation part 34.7158819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.668339214603E+03 energy without entropy= -0.668339214603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2468701E-02 (-0.1143322E-02) number of electron 559.9999980 magnetization augmentation part 34.7100448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.0178 1.7516 free energy = -0.668336745902E+03 energy without entropy= -0.668336745902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7015440E-03 (-0.1079794E-02) number of electron 559.9999981 magnetization augmentation part 34.7060314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 2.0244 0.8833 0.8833 free energy = -0.668336044358E+03 energy without entropy= -0.668336044358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1345356E-03 (-0.1798026E-03) number of electron 559.9999981 magnetization augmentation part 34.7073585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.3488 0.9921 0.9921 0.8497 free energy = -0.668335909823E+03 energy without entropy= -0.668335909823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4854082E-05 (-0.7063851E-04) number of electron 559.9999981 magnetization augmentation part 34.7073585 magnetization free energy = -0.668335904969E+03 energy without entropy= -0.668335904969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7483 2 -39.1055 3 -38.4282 4 -38.7193 5 -38.7483 6 -39.1055 7 -38.7193 8 -38.4282 9 -42.6080 10 -42.5088 11 -44.1219 12 -43.2251 13 -43.7749 14 -43.7749 15 -43.2251 16 -44.1219 17 -97.7725 18 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-0.073505 0.006957 -0.030575 0.92082 1.75068 0.78619 0.029433 0.049165 -0.006380 0.31339 13.17113 0.89080 -0.012387 -0.030400 0.041253 2.49172 1.65361 0.69380 -0.006794 0.010222 0.004416 1.76852 13.54712 0.65364 0.102780 -0.038466 0.041161 7.67752 1.95504 3.83045 -0.000990 0.030759 0.001618 7.47330 14.11283 4.25607 -0.004721 0.119886 0.001387 7.25104 3.18196 2.98108 -0.033782 0.011120 -0.072918 7.08892 13.07634 3.15928 -0.036857 0.011667 -0.033595 5.74993 -0.08709 6.18276 -0.004797 0.024575 0.003062 4.43823 0.03356 6.98802 -0.030858 -0.010646 -0.015982 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000069 0.000131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7687203956 eV energy without entropy= -677.7687203956 energy(sigma->0) = -677.76872040 d Force = 0.1273897E-01[ 0.382E-02, 0.217E-01] d Energy = 0.1339118E-01-0.652E-03 d Force =-0.6937344E+02[-0.692E+02,-0.695E+02] d Ewald =-0.6937333E+02-0.108E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5444105E-02 (-0.4039024E+00) number of electron 559.9999997 magnetization augmentation part 34.7092997 magnetization free energy = -0.668341353927E+03 energy without entropy= -0.668341353927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8387886E-02 (-0.9579231E-02) number of electron 559.9999997 magnetization augmentation part 34.7117611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 0.8855 free energy = -0.668349741813E+03 energy without entropy= -0.668349741813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4451082E-03 (-0.2128968E-03) number of electron 559.9999997 magnetization augmentation part 34.7101800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.1819 1.3618 free energy = -0.668349296705E+03 energy without entropy= -0.668349296705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1478079E-03 (-0.1510449E-03) number of electron 559.9999997 magnetization augmentation part 34.7094272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 1.8980 0.9575 0.9575 free energy = -0.668349148897E+03 energy without entropy= -0.668349148897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1829176E-05 (-0.2579806E-04) number of electron 559.9999997 magnetization augmentation part 34.7094272 magnetization free energy = -0.668349147068E+03 energy without entropy= -0.668349147068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7372 2 -39.1014 3 -38.4233 4 -38.7128 5 -38.7372 6 -39.1014 7 -38.7128 8 -38.4233 9 -42.5966 10 -42.5094 11 -44.1190 12 -43.2297 13 -43.7698 14 -43.7698 15 -43.2297 16 -44.1190 17 -97.7695 18 -98.3701 19 -98.1990 20 -98.9037 21 -98.3701 22 -97.7695 23 -98.9037 24 -98.1990 25 -97.8061 26 -97.1394 27 -97.5088 28 -96.5642 29 -97.8061 30 -97.1394 31 -96.5642 32 -97.5088 33 -77.4880 34 -78.7258 35 -77.6744 36 -77.9766 37 -77.1151 38 -78.1293 39 -77.2980 40 -77.6982 41 -78.0770 42 -78.5986 43 -78.1939 44 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-.310E-03 0.138E-02 ----------------------------------------------------------------------------------------------- 0.104E-04 -.606E-04 0.129E-03 0.270E-12 -.330E-12 -.283E-11 0.533E-14 -.711E-14 0.110E-13 0.616E-06 0.637E-06 0.105E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.32383 8.00558 3.68157 0.021011 0.010798 -0.027592 5.22084 8.16703 6.15582 -0.005621 0.021335 -0.002268 5.56392 12.95761 6.25146 -0.027776 -0.007963 0.014652 5.55685 2.80855 5.76612 0.012945 0.005703 -0.003607 0.07777 0.02222 6.27915 -0.021011 -0.010798 0.027592 3.18076 -0.13923 3.80490 0.005621 -0.021335 0.002268 2.84475 5.21925 4.19460 -0.012945 -0.005703 0.003607 2.83768 11.12579 3.70927 0.027776 0.007963 -0.014652 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.96112 4.15458 0.86536 -0.076663 0.063351 -0.001490 1.76674 12.95344 8.53558 0.047714 -0.065826 -0.059017 5.81903 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3.77695 0.008579 -0.022824 -0.012627 3.96560 7.99321 2.97309 0.030450 0.009281 0.017314 8.37959 0.05956 1.54873 0.083202 -0.004834 0.012816 7.78095 -0.99500 0.55472 -0.010187 -0.052105 -0.013507 5.82621 1.28198 9.19239 0.007292 0.009161 0.032148 5.42928 1.09301 10.68626 0.028836 0.135912 -0.011506 1.62717 2.56962 4.90864 -0.106727 0.097432 -0.123618 1.41683 13.66445 4.84760 0.008950 -0.001845 -0.039182 0.73976 2.22891 3.63908 0.056523 0.097225 0.070624 0.69629 13.93074 3.42257 0.019463 -0.042549 -0.025534 5.12132 6.78268 0.37583 -0.019503 -0.012597 0.031776 6.31378 8.81306 0.09581 0.048161 0.059182 0.002448 6.66174 6.73981 0.70666 -0.026512 0.002596 -0.025623 7.74021 9.44926 0.27167 -0.025824 -0.004178 -0.021034 0.92202 1.75556 0.78752 -0.005595 0.043899 -0.001393 0.31101 13.17204 0.89476 -0.005762 -0.035215 0.040337 2.48965 1.65552 0.69422 0.023767 0.007444 0.002523 1.76755 13.54938 0.65573 0.033363 -0.014180 0.055941 7.67792 1.95449 3.83195 0.000383 -0.003888 0.002543 7.47137 14.11330 4.25366 0.008047 0.049272 0.003893 7.24960 3.18037 2.98235 -0.021171 0.004450 -0.047907 7.08897 13.07732 3.15780 -0.019639 -0.009766 -0.012976 5.74876 -0.08710 6.18377 -0.008579 0.022824 0.012627 4.43600 0.03459 6.98764 -0.030450 -0.009281 -0.017314 ----------------------------------------------------------------------------------- total drift: 0.000011 -0.000060 0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7850751413 eV energy without entropy= -677.7850751413 energy(sigma->0) = -677.78507514 d Force = 0.1615692E-01[ 0.130E-01, 0.193E-01] d Energy = 0.1635475E-01-0.198E-03 d Force =-0.3260677E+02[-0.326E+02,-0.326E+02] d Ewald =-0.3260675E+02-0.207E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016355 1 .order -0.016157 -0.019326 -0.012988 (g-gl).g = 0.619E-01 g.g = 0.858E-01 gl.gl = 0.544E-01 g(Force) = 0.858E-01 g(Stress)= 0.000E+00 ortho = 0.664E-02 gamma = 1.13761 trial = 0.20703 opt step = 0.63130 (harmonic = 0.63130) maximal distance =0.03486551 next E = -677.798186 (d E = -0.02947) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2679237E-01 (-0.1690141E+01) number of electron 560.0000035 magnetization augmentation part 34.7127784 magnetization free energy = -0.668322356525E+03 energy without entropy= -0.668322356525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3516862E-01 (-0.4045932E-01) number of electron 560.0000035 magnetization augmentation part 34.7190710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 0.8766 free energy = -0.668357525144E+03 energy without entropy= -0.668357525144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1930588E-02 (-0.9144424E-03) number of electron 560.0000035 magnetization augmentation part 34.7147408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.2560 1.2560 free energy = -0.668355594556E+03 energy without entropy= -0.668355594556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6670217E-03 (-0.6619586E-03) number of electron 560.0000035 magnetization augmentation part 34.7126994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 1.8594 0.9535 0.9535 free energy = -0.668354927535E+03 energy without entropy= -0.668354927535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5537751E-04 (-0.1123398E-03) number of electron 560.0000035 magnetization augmentation part 34.7135898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.4097 1.0114 1.0114 0.8396 free energy = -0.668354872157E+03 energy without entropy= -0.668354872157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2615870E-04 (-0.3168286E-04) number of electron 560.0000035 magnetization augmentation part 34.7135898 magnetization free energy = -0.668354898316E+03 energy without entropy= -0.668354898316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7170 2 -39.0950 3 -38.4180 4 -38.7036 5 -38.7170 6 -39.0950 7 -38.7036 8 -38.4180 9 -42.5780 10 -42.5169 11 -44.1167 12 -43.2427 13 -43.7599 14 -43.7599 15 -43.2428 16 -44.1167 17 -97.7656 18 -98.3584 19 -98.2091 20 -98.8899 21 -98.3584 22 -97.7656 23 -98.8899 24 -98.2091 25 -97.7989 26 -97.1221 27 -97.4979 28 -96.5299 29 -97.7989 30 -97.1221 31 -96.5299 32 -97.4979 33 -77.4867 34 -78.7062 35 -77.6853 36 -77.9895 37 -77.1105 38 -78.1331 39 -77.2932 40 -77.6628 41 -78.0630 42 -78.5920 43 -78.2346 44 -78.5178 45 -77.5810 46 -78.1474 47 -77.6756 48 -78.2535 49 -79.5005 50 -79.0808 51 -78.9993 52 -78.6415 53 -78.4795 54 -78.1247 55 -77.2107 56 -79.3412 57 -78.7355 58 -78.9974 59 -77.9585 60 -78.7062 61 -77.4867 62 -77.9895 63 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0.572E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.32763 8.00422 3.68471 0.017772 0.005982 -0.032449 5.22073 8.17037 6.15542 -0.005124 0.012887 -0.006203 5.55927 12.95820 6.24729 -0.018287 -0.002363 0.013202 5.55791 2.80909 5.76951 0.002225 0.002054 -0.005492 0.07397 0.02358 6.27601 -0.017772 -0.005982 0.032449 3.18087 -0.14257 3.80531 0.005124 -0.012887 0.006203 2.84370 5.21871 4.19122 -0.002225 -0.002054 0.005492 2.84233 11.12520 3.71344 0.018287 0.002363 -0.013202 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.96278 4.15838 0.86306 -0.037083 0.094493 -0.006816 1.76210 12.95421 8.53555 0.043255 -0.037146 -0.070473 5.82123 0.38717 1.64938 -0.086428 0.025136 0.048999 2.58037 7.64063 8.31135 0.086428 -0.025136 -0.048999 6.63950 11.12919 1.42518 -0.043255 0.037146 0.070473 6.43882 3.86942 9.09766 0.037083 -0.094493 0.006816 8.48685 13.41476 7.97020 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-0.029323 -0.006073 -0.019145 ----------------------------------------------------------------------------------- total drift: 0.000021 -0.000027 0.000121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.7972259654 eV energy without entropy= -677.7972259654 energy(sigma->0) = -677.79722597 d Force = 0.1154978E-01[-0.352E-02, 0.266E-01] d Energy = 0.1215082E-01-0.601E-03 d Force =-0.6669623E+02[-0.666E+02,-0.668E+02] d Ewald =-0.6669605E+02-0.179E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6986904E-02 (-0.7066584E+00) number of electron 560.0000051 magnetization augmentation part 34.7201671 magnetization free energy = -0.668347885253E+03 energy without entropy= -0.668347885253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1502862E-01 (-0.1668292E-01) number of electron 560.0000051 magnetization augmentation part 34.7215231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 0.9050 free energy = -0.668362913876E+03 energy without entropy= -0.668362913876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7593860E-03 (-0.3365284E-03) number of electron 560.0000051 magnetization augmentation part 34.7198852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 1.0713 1.6329 free energy = -0.668362154490E+03 energy without entropy= -0.668362154490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1664204E-03 (-0.3033558E-03) number of electron 560.0000051 magnetization augmentation part 34.7196585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 1.9090 0.9330 0.9330 free energy = -0.668361988070E+03 energy without entropy= -0.668361988070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1767354E-04 (-0.4967405E-04) number of electron 560.0000051 magnetization augmentation part 34.7196585 magnetization free energy = -0.668361970396E+03 energy without entropy= -0.668361970396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251622 Edisp (eV): -9.44709 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 103305.03599103004.66535************ -387.81673 -39.09227 792.70238 Hartree112463.07081112187.60709************ -192.42041 -91.87786 504.06401 E(xc) -2505.87547 -2506.59691 -2507.13026 -0.10011 -0.97325 2.80439 Local ************************210707.84333 549.43301 107.97132 -1213.72896 n-local -672.27824 -676.94099 -680.54488 -3.06209 8.11393 -2.25837 augment 155.13797 155.79420 162.88024 1.90624 0.36478 -4.24380 Kinetic 10201.25923 10224.07444 10283.10904 34.74756 18.30336 -78.98188 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37699 -10.09149 -8.20223 -0.57835 0.09962 0.48207 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-0.079658 0.70178 13.91747 3.41048 0.022936 -0.016820 -0.038711 5.11067 6.78293 0.36850 0.001801 -0.024780 0.040361 6.31744 8.81374 0.09713 -0.079375 -0.142892 0.008637 6.64928 6.73215 0.70033 0.024130 -0.036622 0.023575 7.74075 9.43814 0.27800 0.112707 -0.031708 0.009719 0.92509 1.77236 0.79207 -0.083278 0.041245 0.000565 0.30313 13.17455 0.90852 0.022524 -0.041260 0.034785 2.48380 1.66194 0.69557 0.088869 0.016814 -0.013155 1.76290 13.55740 0.66385 -0.088049 0.013297 0.084427 7.67928 1.95168 3.83703 0.005133 -0.059648 0.006791 7.46539 14.11369 4.24573 0.042015 -0.081300 0.021741 7.24480 3.17493 2.98663 0.023846 -0.018875 0.036978 7.08933 13.07992 3.15322 0.005526 -0.071592 -0.008697 5.74460 -0.08691 6.18758 -0.017186 0.019863 0.033800 4.42814 0.03796 6.98611 -0.029725 -0.004010 -0.020049 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.000036 0.000077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8090566769 eV energy without entropy= -677.8090566769 energy(sigma->0) = -677.80905668 d Force = 0.1146854E-01[ 0.949E-02, 0.134E-01] d Energy = 0.1183071E-01-0.362E-03 d Force =-0.4628761E+02[-0.462E+02,-0.463E+02] d Ewald =-0.4628764E+02 0.284E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011831 1 .order -0.011469 -0.013444 -0.009493 (g-gl).g = 0.883E-01 g.g = 0.598E-01 gl.gl = 0.858E-01 g(Force) = 0.598E-01 g(Stress)= 0.000E+00 ortho =-0.829E-02 gamma = 1.02897 trial = 0.26231 opt step = 0.89265 (harmonic = 0.89265) maximal distance =0.05475479 next E = -677.820101 (d E = -0.02287) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8386453E-01 (-0.4068122E+01) number of electron 560.0000032 magnetization augmentation part 34.7356874 magnetization free energy = -0.668278123544E+03 energy without entropy= -0.668278123544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8763786E-01 (-0.9732131E-01) number of electron 560.0000031 magnetization augmentation part 34.7419588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 0.8999 free energy = -0.668365761406E+03 energy without entropy= -0.668365761406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4588777E-02 (-0.1990425E-02) number of electron 560.0000031 magnetization augmentation part 34.7350557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 1.0749 1.5964 free energy = -0.668361172629E+03 energy without entropy= -0.668361172629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1108847E-02 (-0.1782274E-02) number of electron 560.0000031 magnetization augmentation part 34.7331120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 1.8803 0.9376 0.9376 free energy = -0.668360063783E+03 energy without entropy= -0.668360063783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1603799E-03 (-0.2956363E-03) number of electron 560.0000031 magnetization augmentation part 34.7339537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.4118 1.0146 1.0146 0.8551 free energy = -0.668359903403E+03 energy without entropy= -0.668359903403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1008367E-03 (-0.8466275E-04) number of electron 560.0000031 magnetization augmentation part 34.7331047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 2.4544 1.0630 1.0630 0.9874 0.9874 free energy = -0.668360004239E+03 energy without entropy= -0.668360004239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3764727E-04 (-0.7777897E-05) number of electron 560.0000031 magnetization augmentation part 34.7331047 magnetization free energy = -0.668360041887E+03 energy without entropy= -0.668360041887E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7114 2 -39.1030 3 -38.4273 4 -38.6978 5 -38.7114 6 -39.1030 7 -38.6978 8 -38.4273 9 -42.6124 10 -42.5060 11 -44.0914 12 -43.2349 13 -43.7447 14 -43.7447 15 -43.2349 16 -44.0914 17 -97.7629 18 -98.3407 19 -98.2134 20 -98.8726 21 -98.3407 22 -97.7629 23 -98.8726 24 -98.2134 25 -97.7914 26 -97.1034 27 -97.4959 28 -96.5013 29 -97.7914 30 -97.1034 31 -96.5013 32 -97.4959 33 -77.4984 34 -78.6990 35 -77.6570 36 -77.9567 37 -77.0929 38 -78.1121 39 -77.2684 40 -77.6680 41 -78.0635 42 -78.5783 43 -78.2404 44 -78.4648 45 -77.6380 46 -78.1295 47 -77.6986 48 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129 -41.9989 130 -41.6841 E-fermi : -3.3487 XC(G=0): -4.1833 alpha+bet : -3.3226 Fermi energy: -3.3487098513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8327 2.00000 2 -31.8327 2.00000 3 -31.4456 2.00000 4 -31.4444 2.00000 5 -31.4442 2.00000 6 -31.4374 2.00000 7 -31.1558 2.00000 8 -31.1515 2.00000 9 -27.3236 2.00000 10 -27.3227 2.00000 11 -26.7721 2.00000 12 -26.7699 2.00000 13 -26.6354 2.00000 14 -26.6351 2.00000 15 -26.1744 2.00000 16 -26.1721 2.00000 17 -24.0228 2.00000 18 -24.0228 2.00000 19 -23.9902 2.00000 20 -23.9901 2.00000 21 -23.8304 2.00000 22 -23.8296 2.00000 23 -23.7191 2.00000 24 -23.6807 2.00000 25 -23.6668 2.00000 26 -23.6238 2.00000 27 -23.4557 2.00000 28 -23.4262 2.00000 29 -23.3767 2.00000 30 -23.3641 2.00000 31 -23.3477 2.00000 32 -23.3204 2.00000 33 -23.2310 2.00000 34 -23.2309 2.00000 35 -23.1199 2.00000 36 -23.1189 2.00000 37 -22.8244 2.00000 38 -22.8197 2.00000 39 -22.7835 2.00000 40 -22.7806 2.00000 41 -22.6617 2.00000 42 -22.6617 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0.00000 292 2.6668 0.00000 293 2.7076 0.00000 294 2.7394 0.00000 295 2.8081 0.00000 296 2.9022 0.00000 297 2.9493 0.00000 298 3.0779 0.00000 299 3.0782 0.00000 300 3.1262 0.00000 301 3.1552 0.00000 302 3.2207 0.00000 303 3.2350 0.00000 304 3.2641 0.00000 305 3.2755 0.00000 306 3.3601 0.00000 307 3.3620 0.00000 308 3.4004 0.00000 309 3.4377 0.00000 310 3.4628 0.00000 311 3.4867 0.00000 312 3.4970 0.00000 313 3.5404 0.00000 314 3.5866 0.00000 315 3.6448 0.00000 316 3.7453 0.00000 317 3.7473 0.00000 318 3.7596 0.00000 319 3.8043 0.00000 320 3.8648 0.00000 321 3.8866 0.00000 322 3.9068 0.00000 323 3.9519 0.00000 324 3.9819 0.00000 325 4.0016 0.00000 326 4.0431 0.00000 327 4.0926 0.00000 328 4.1069 0.00000 329 4.1100 0.00000 330 4.1670 0.00000 331 4.1822 0.00000 332 4.2174 0.00000 333 4.2385 0.00000 334 4.2619 0.00000 335 4.2745 0.00000 336 4.3244 0.00000 337 4.3828 0.00000 338 4.4182 0.00000 339 4.4282 0.00000 340 4.4358 0.00000 341 4.4636 0.00000 342 4.4664 0.00000 343 4.4952 0.00000 344 4.5498 0.00000 345 4.5645 0.00000 346 4.5690 0.00000 347 4.6114 0.00000 348 4.6234 0.00000 349 4.6360 0.00000 350 4.6604 0.00000 351 4.6677 0.00000 352 4.7262 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8327 2.00000 2 -31.8327 2.00000 3 -31.4455 2.00000 4 -31.4444 2.00000 5 -31.4442 2.00000 6 -31.4374 2.00000 7 -31.1558 2.00000 8 -31.1515 2.00000 9 -27.3236 2.00000 10 -27.3227 2.00000 11 -26.7722 2.00000 12 -26.7700 2.00000 13 -26.6354 2.00000 14 -26.6350 2.00000 15 -26.1745 2.00000 16 -26.1722 2.00000 17 -24.0232 2.00000 18 -24.0231 2.00000 19 -23.9899 2.00000 20 -23.9899 2.00000 21 -23.8300 2.00000 22 -23.8299 2.00000 23 -23.7206 2.00000 24 -23.6814 2.00000 25 -23.6676 2.00000 26 -23.6238 2.00000 27 -23.4560 2.00000 28 -23.4247 2.00000 29 -23.3687 2.00000 30 -23.3632 2.00000 31 -23.3473 2.00000 32 -23.3277 2.00000 33 -23.2306 2.00000 34 -23.2304 2.00000 35 -23.1201 2.00000 36 -23.1191 2.00000 37 -22.8179 2.00000 38 -22.8169 2.00000 39 -22.7856 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6.73130 0.74973 -0.104223 0.065910 0.087415 2.97575 6.85660 -0.75010 -0.047008 -0.034235 -0.113673 6.98582 10.41241 5.12237 -0.059325 -0.048121 -0.027414 6.78144 5.44556 5.05240 -0.281394 0.220868 -0.321381 7.69432 10.17860 6.56233 -0.030650 0.025934 0.023852 7.65012 5.78949 6.31532 0.071935 0.273107 0.172745 2.08167 15.27092 9.86223 0.150239 0.242206 -0.010288 3.30048 1.24483 9.59848 0.044554 0.059264 -0.059132 0.65899 14.65617 9.67684 -0.210037 0.041817 -0.035972 1.76302 1.30386 9.26551 0.041782 -0.010660 0.023351 8.10568 10.90731 9.03863 -0.058599 0.033077 -0.027497 7.47504 6.23914 9.16425 0.097572 -0.063409 0.021329 6.64511 10.51784 9.28763 0.041534 0.035766 -0.075677 5.92168 6.35982 9.26391 -0.093609 -0.054043 0.043236 0.94114 9.97108 5.72223 -0.055626 0.054477 -0.049117 0.72099 6.08017 6.11885 -0.009990 0.020620 -0.011994 1.31161 11.00206 6.81123 0.023813 0.113623 0.104052 1.16120 4.85812 6.97006 -0.070280 0.042880 -0.120695 2.66119 8.11416 3.76897 0.018716 -0.021217 -0.037148 3.98135 7.98680 2.97640 0.031623 -0.000963 0.021469 8.38799 0.04537 1.55862 -0.105853 -0.064579 -0.138519 7.76101 -1.02615 0.58756 0.028009 -0.129923 -0.033254 5.81492 1.29650 9.21100 0.104223 -0.065910 -0.087415 5.42585 1.17120 10.71083 0.047008 0.034235 0.113673 1.62016 2.58224 4.90833 0.281394 -0.220868 0.321381 1.41578 13.67099 4.83836 0.059325 0.048121 0.027414 0.75148 2.23831 3.64541 -0.071935 -0.273107 -0.172745 0.70728 13.90480 3.39839 0.030650 -0.025934 -0.023852 5.10112 6.78297 0.36224 -0.044554 -0.059264 0.059132 6.31993 8.81248 0.09850 -0.150239 -0.242206 0.010288 6.63858 6.72394 0.69521 -0.041782 0.010660 -0.023351 7.74262 9.42723 0.28388 0.210037 -0.041817 0.035972 0.92656 1.78866 0.79647 -0.097572 0.063409 -0.021329 0.29592 13.17609 0.92209 0.058599 -0.033077 0.027497 2.47992 1.66798 0.69681 0.093609 0.054043 -0.043236 1.75649 13.56556 0.67310 -0.041534 -0.035766 0.075677 7.68061 1.94763 3.84187 0.009990 -0.020620 0.011994 7.46047 14.11232 4.23850 0.055626 -0.054477 0.049117 7.24040 3.16968 2.99067 0.070280 -0.042880 0.120695 7.08999 13.08134 3.14949 -0.023813 -0.113623 -0.104052 5.74041 -0.08636 6.19175 -0.018716 0.021217 0.037148 4.42026 0.04100 6.98433 -0.031623 0.000963 -0.021469 ----------------------------------------------------------------------------------- total drift: 0.000035 -0.000072 -0.000064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8185954414 eV energy without entropy= -677.8185954414 energy(sigma->0) = -677.81859544 d Force = 0.9494784E-02[-0.382E-02, 0.228E-01] d Energy = 0.9538765E-02-0.440E-04 d Force =-0.1108636E+03[-0.111E+03,-0.111E+03] d Ewald =-0.1108640E+03 0.393E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1989363E-02 (-0.2820242E+00) number of electron 560.0000019 magnetization augmentation part 34.7337681 magnetization free energy = -0.668361993602E+03 energy without entropy= -0.668361993602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5847056E-02 (-0.6459347E-02) number of electron 560.0000019 magnetization augmentation part 34.7345601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 0.8672 free energy = -0.668367840658E+03 energy without entropy= -0.668367840658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2643626E-03 (-0.1252156E-03) number of electron 560.0000019 magnetization augmentation part 34.7338775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 1.0401 1.7153 free energy = -0.668367576296E+03 energy without entropy= -0.668367576296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4018960E-04 (-0.1305189E-03) number of electron 560.0000019 magnetization augmentation part 34.7335366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 2.0119 0.8839 0.8839 free energy = -0.668367536106E+03 energy without entropy= -0.668367536106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5868598E-05 (-0.2085876E-04) number of electron 560.0000019 magnetization augmentation part 34.7335366 magnetization free energy = -0.668367541975E+03 energy without entropy= -0.668367541975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7085 2 -39.1029 3 -38.4264 4 -38.6928 5 -38.7085 6 -39.1029 7 -38.6928 8 -38.4264 9 -42.6122 10 -42.4970 11 -44.0858 12 -43.2314 13 -43.7440 14 -43.7440 15 -43.2314 16 -44.0858 17 -97.7611 18 -98.3362 19 -98.2143 20 -98.8692 21 -98.3362 22 -97.7611 23 -98.8692 24 -98.2143 25 -97.7876 26 -97.0977 27 -97.4944 28 -96.4989 29 -97.7876 30 -97.0977 31 -96.4989 32 -97.4944 33 -77.5007 34 -78.6965 35 -77.6550 36 -77.9504 37 -77.0905 38 -78.1085 39 -77.2679 40 -77.6613 41 -78.0722 42 -78.5743 43 -78.2394 44 -78.4657 45 -77.6352 46 -78.1272 47 -77.6968 48 -78.2541 49 -79.4672 50 -79.1829 51 -78.9951 52 -78.6502 53 -78.4804 54 -78.1172 55 -77.2371 56 -79.3278 57 -78.7367 58 -78.9637 59 -77.9315 60 -78.6965 61 -77.5007 62 -77.9504 63 -77.6550 64 -78.1084 65 -77.0905 66 -77.6613 67 -77.2679 68 -78.5743 69 -78.0722 70 -78.4657 71 -78.2394 72 -78.1272 73 -77.6352 74 -78.2541 75 -77.6967 76 -79.4672 77 -79.1829 78 -78.6502 79 -78.9951 80 -78.1172 81 -78.4804 82 -79.3278 83 -77.2371 84 -78.9637 85 -78.7367 86 -77.9315 87 -42.2606 88 -43.2744 89 -42.5406 90 -43.1594 91 -42.5008 92 -41.9056 93 -42.5460 94 -42.1177 95 -41.4614 96 -41.8764 97 -41.8326 98 -41.7237 99 -41.0572 100 -42.9340 101 -41.0988 102 -42.4670 103 -42.5130 104 -42.5853 105 -41.9753 106 -42.3408 107 -41.9955 108 -41.6786 109 -42.2606 110 -43.2744 111 -42.5405 112 -43.1595 113 -41.9056 114 -42.5008 115 -42.1178 116 -42.5460 117 -41.8764 118 -41.4614 119 -41.7237 120 -41.8327 121 -42.9340 122 -41.0571 123 -42.4670 124 -41.0988 125 -42.5852 126 -42.5130 127 -42.3407 128 -41.9752 129 -41.9956 130 -41.6785 E-fermi : -3.3478 XC(G=0): -4.1815 alpha+bet : -3.3226 Fermi energy: -3.3478150102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8325 2.00000 2 -31.8325 2.00000 3 -31.4416 2.00000 4 -31.4415 2.00000 5 -31.4404 2.00000 6 -31.4325 2.00000 7 -31.1549 2.00000 8 -31.1505 2.00000 9 -27.3185 2.00000 10 -27.3177 2.00000 11 -26.7680 2.00000 12 -26.7657 2.00000 13 -26.6419 2.00000 14 -26.6416 2.00000 15 -26.1726 2.00000 16 -26.1703 2.00000 17 -24.0204 2.00000 18 -24.0204 2.00000 19 -23.9846 2.00000 20 -23.9845 2.00000 21 -23.8452 2.00000 22 -23.8445 2.00000 23 -23.7121 2.00000 24 -23.6748 2.00000 25 -23.6606 2.00000 26 -23.6166 2.00000 27 -23.4567 2.00000 28 -23.4260 2.00000 29 -23.3690 2.00000 30 -23.3511 2.00000 31 -23.3409 2.00000 32 -23.3094 2.00000 33 -23.2249 2.00000 34 -23.2247 2.00000 35 -23.1103 2.00000 36 -23.1093 2.00000 37 -22.8205 2.00000 38 -22.8158 2.00000 39 -22.7809 2.00000 40 -22.7778 2.00000 41 -22.6579 2.00000 42 -22.6578 2.00000 43 -22.6470 2.00000 44 -22.6461 2.00000 45 -22.5633 2.00000 46 -22.5606 2.00000 47 -22.5394 2.00000 48 -22.5382 2.00000 49 -22.4584 2.00000 50 -22.4578 2.00000 51 -22.3624 2.00000 52 -22.3612 2.00000 53 -22.2587 2.00000 54 -22.2578 2.00000 55 -22.0677 2.00000 56 -22.0638 2.00000 57 -22.0220 2.00000 58 -22.0202 2.00000 59 -21.9219 2.00000 60 -21.9192 2.00000 61 -21.8368 2.00000 62 -21.8368 2.00000 63 -17.4353 2.00000 64 -17.4346 2.00000 65 -17.1709 2.00000 66 -17.1704 2.00000 67 -16.7180 2.00000 68 -16.7173 2.00000 69 -16.1798 2.00000 70 -16.1776 2.00000 71 -15.4015 2.00000 72 -15.4007 2.00000 73 -15.3030 2.00000 74 -15.3029 2.00000 75 -15.2700 2.00000 76 -15.2691 2.00000 77 -15.0562 2.00000 78 -15.0220 2.00000 79 -15.0059 2.00000 80 -15.0013 2.00000 81 -14.9992 2.00000 82 -14.9597 2.00000 83 -14.9504 2.00000 84 -14.9410 2.00000 85 -14.9333 2.00000 86 -14.9296 2.00000 87 -14.8642 2.00000 88 -14.8520 2.00000 89 -14.7191 2.00000 90 -14.6996 2.00000 91 -14.6678 2.00000 92 -14.6638 2.00000 93 -14.6614 2.00000 94 -14.6176 2.00000 95 -12.9734 2.00000 96 -12.9664 2.00000 97 -12.5936 2.00000 98 -12.5704 2.00000 99 -12.5574 2.00000 100 -12.5216 2.00000 101 -11.9587 2.00000 102 -11.9280 2.00000 103 -11.7734 2.00000 104 -11.7721 2.00000 105 -11.7081 2.00000 106 -11.7076 2.00000 107 -11.7030 2.00000 108 -11.6838 2.00000 109 -11.6055 2.00000 110 -11.5918 2.00000 111 -11.4477 2.00000 112 -11.3416 2.00000 113 -11.2427 2.00000 114 -11.1400 2.00000 115 -11.1150 2.00000 116 -11.0741 2.00000 117 -10.9175 2.00000 118 -10.8824 2.00000 119 -10.7068 2.00000 120 -10.7052 2.00000 121 -10.6675 2.00000 122 -10.6635 2.00000 123 -10.4675 2.00000 124 -10.4638 2.00000 125 -10.3830 2.00000 126 -10.3762 2.00000 127 -10.2451 2.00000 128 -10.2303 2.00000 129 -10.1496 2.00000 130 -10.0498 2.00000 131 -10.0045 2.00000 132 -9.9618 2.00000 133 -9.8787 2.00000 134 -9.8776 2.00000 135 -9.8434 2.00000 136 -9.7862 2.00000 137 -9.7255 2.00000 138 -9.7089 2.00000 139 -9.6308 2.00000 140 -9.5311 2.00000 141 -9.3584 2.00000 142 -9.3375 2.00000 143 -9.3041 2.00000 144 -9.2668 2.00000 145 -9.2136 2.00000 146 -9.1839 2.00000 147 -9.1551 2.00000 148 -9.1489 2.00000 149 -9.0129 2.00000 150 -8.8889 2.00000 151 -8.8860 2.00000 152 -8.8684 2.00000 153 -8.8585 2.00000 154 -8.8142 2.00000 155 -8.7343 2.00000 156 -8.4932 2.00000 157 -8.4054 2.00000 158 -8.3260 2.00000 159 -8.2653 2.00000 160 -8.2484 2.00000 161 -8.2121 2.00000 162 -8.1764 2.00000 163 -8.1146 2.00000 164 -8.0734 2.00000 165 -7.8283 2.00000 166 -7.8186 2.00000 167 -7.5328 2.00000 168 -7.5058 2.00000 169 -7.2579 2.00000 170 -7.2181 2.00000 171 -7.2094 2.00000 172 -7.1958 2.00000 173 -7.0831 2.00000 174 -7.0608 2.00000 175 -6.9958 2.00000 176 -6.9830 2.00000 177 -6.9517 2.00000 178 -6.9172 2.00000 179 -6.9063 2.00000 180 -6.8847 2.00000 181 -6.8311 2.00000 182 -6.8023 2.00000 183 -6.7849 2.00000 184 -6.7655 2.00000 185 -6.6819 2.00000 186 -6.6573 2.00000 187 -6.6358 2.00000 188 -6.6293 2.00000 189 -6.5915 2.00000 190 -6.5609 2.00000 191 -6.5449 2.00000 192 -6.5157 2.00000 193 -6.4925 2.00000 194 -6.4875 2.00000 195 -6.4712 2.00000 196 -6.4301 2.00000 197 -6.4119 2.00000 198 -6.3475 2.00000 199 -6.2903 2.00000 200 -6.2870 2.00000 201 -6.2239 2.00000 202 -6.2025 2.00000 203 -6.1794 2.00000 204 -6.1774 2.00000 205 -6.1635 2.00000 206 -6.1407 2.00000 207 -6.1285 2.00000 208 -6.1014 2.00000 209 -6.0707 2.00000 210 -6.0411 2.00000 211 -6.0409 2.00000 212 -6.0023 2.00000 213 -5.9996 2.00000 214 -5.9144 2.00000 215 -5.8857 2.00000 216 -5.8583 2.00000 217 -5.8497 2.00000 218 -5.8252 2.00000 219 -5.7270 2.00000 220 -5.7141 2.00000 221 -5.6759 2.00000 222 -5.6415 2.00000 223 -5.6381 2.00000 224 -5.5997 2.00000 225 -5.5935 2.00000 226 -5.5617 2.00000 227 -5.5489 2.00000 228 -5.5430 2.00000 229 -5.4887 2.00000 230 -5.4592 2.00000 231 -5.4255 2.00000 232 -5.3867 2.00000 233 -5.3237 2.00000 234 -5.2929 2.00000 235 -5.2569 2.00000 236 -5.2546 2.00000 237 -5.2082 2.00000 238 -5.2026 2.00000 239 -5.0899 2.00000 240 -5.0890 2.00000 241 -5.0125 2.00000 242 -5.0098 2.00000 243 -4.9184 2.00000 244 -4.9164 2.00000 245 -4.8910 2.00000 246 -4.8808 2.00000 247 -4.8196 2.00000 248 -4.8186 2.00000 249 -4.7871 2.00000 250 -4.7773 2.00000 251 -4.7732 2.00000 252 -4.7543 2.00000 253 -4.6007 2.00000 254 -4.5934 2.00000 255 -4.5711 2.00000 256 -4.5611 2.00000 257 -4.5343 2.00000 258 -4.5265 2.00000 259 -4.3896 2.00000 260 -4.3590 2.00000 261 -4.3504 2.00000 262 -4.3500 2.00000 263 -4.3297 2.00000 264 -4.3021 2.00000 265 -4.2878 2.00000 266 -4.2649 2.00000 267 -4.1978 2.00000 268 -4.1802 2.00000 269 -4.1745 2.00000 270 -4.1231 2.00000 271 -4.1113 2.00000 272 -4.1084 2.00000 273 -4.0937 2.00000 274 -4.0779 2.00000 275 -3.9783 2.00000 276 -3.9706 2.00000 277 -3.9344 2.00000 278 -3.9182 2.00000 279 -3.6755 2.00000 280 -3.6644 2.00000 281 0.6248 0.00000 282 0.8783 0.00000 283 1.3288 0.00000 284 1.3570 0.00000 285 1.7409 0.00000 286 1.7494 0.00000 287 2.0107 0.00000 288 2.3133 0.00000 289 2.3983 0.00000 290 2.5751 0.00000 291 2.6512 0.00000 292 2.6707 0.00000 293 2.7145 0.00000 294 2.7408 0.00000 295 2.8106 0.00000 296 2.9050 0.00000 297 2.9526 0.00000 298 3.0793 0.00000 299 3.0804 0.00000 300 3.1297 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0.459E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33833 8.00104 3.69098 0.012549 -0.011578 -0.035694 5.22018 8.17961 6.15402 -0.005279 0.003859 -0.014941 5.54641 12.95960 6.23734 -0.000904 0.008142 0.018857 5.56072 2.81057 5.77788 -0.003454 -0.002995 -0.003614 0.06327 0.02676 6.26975 -0.012549 0.011578 0.035694 3.18142 -0.15181 3.80670 0.005279 -0.003859 0.014941 2.84089 5.21723 4.18284 0.003454 0.002995 0.003614 2.85519 11.12380 3.72338 0.000904 -0.008142 -0.018857 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.96524 4.17331 0.85676 0.038788 0.109492 -0.026050 1.75243 12.95439 8.53175 -0.004710 0.038910 -0.029240 5.82217 0.38222 1.65782 -0.079699 0.073804 0.058905 2.57943 7.64558 8.30291 0.079699 -0.073804 -0.058905 6.64917 11.12901 1.42897 0.004710 -0.038910 0.029240 6.43636 3.85449 9.10397 -0.038788 -0.109492 0.026050 8.47789 13.42403 7.96324 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8.56984 -0.067256 -0.116763 -0.055847 7.13019 13.04823 8.35400 0.075538 0.044644 -0.043608 7.01362 2.23367 8.00786 0.062494 0.087146 -0.002393 8.91108 14.74332 8.49136 -0.018988 -0.087984 -0.042917 9.34809 1.68736 8.64029 0.079339 -0.097924 0.103019 3.73268 9.21277 8.56429 -0.014314 -0.032016 0.061818 4.44471 6.64062 8.36320 0.041384 0.044215 -0.023534 2.25432 11.09045 8.23257 0.020789 -0.024820 -0.000579 2.41151 5.45576 8.26457 0.121370 0.022617 -0.042747 8.62558 13.46171 6.45376 0.011594 0.021154 -0.075049 8.85567 2.66152 6.49383 -0.041908 0.092856 -0.039133 4.02046 10.60830 6.60165 0.010490 0.071074 -0.135668 4.11526 5.06445 6.52000 0.025720 0.018016 -0.149823 0.78884 8.16032 9.02601 -0.144967 -0.165754 -0.175189 3.05423 6.26210 0.01858 0.012237 -0.137457 -0.075772 7.52125 10.82645 5.84484 0.047592 0.048972 0.024119 7.34793 5.03335 5.75588 0.181740 -0.453753 0.106871 1.59589 14.39505 9.87538 0.017270 -0.191825 0.037720 2.44133 0.82863 9.79396 -0.074879 0.016835 0.007922 7.52205 10.12339 9.09273 0.081299 0.022444 -0.082279 6.69404 5.80973 9.57140 -0.039223 0.131745 -0.009898 0.87235 10.92828 5.92537 0.004547 -0.106361 -0.018091 0.71997 5.09872 6.11756 0.064164 0.013449 0.113828 3.06151 8.31511 2.89624 0.018268 -0.013959 -0.001722 3.89404 3.81201 1.21148 -0.020555 0.061711 -0.021783 3.82097 12.59042 1.14175 -0.014943 -0.085427 -0.009119 9.52121 4.02971 1.39088 0.067256 0.116763 0.055847 8.53743 11.71083 1.49397 0.021089 -0.062144 0.033979 1.38798 5.79413 1.95287 -0.062494 -0.087146 0.002393 1.27141 11.03517 1.60672 -0.075538 -0.044644 0.043608 8.65534 6.34044 1.32043 -0.079339 0.097924 -0.103019 9.09235 9.34008 1.46937 0.018988 0.087984 0.042917 3.95689 1.38718 1.59753 -0.041384 -0.044215 0.023534 4.66892 14.87063 1.39644 0.014314 0.032016 -0.061818 5.99009 2.57204 1.69615 -0.121370 -0.022617 0.042747 6.14728 12.99295 1.72816 -0.020789 0.024820 0.000579 9.14776 5.36628 3.46689 0.041908 -0.092856 0.039133 9.37785 10.62169 3.50696 -0.011594 -0.021154 0.075049 4.28634 2.96335 3.44073 -0.025720 -0.018016 0.149823 4.38114 13.47510 3.35908 -0.010490 -0.071074 0.135668 7.61276 -0.13252 0.93472 0.144967 0.165754 0.175189 5.34737 1.76570 9.94215 -0.012237 0.137457 0.075772 1.05367 2.99445 4.20484 -0.181740 0.453753 -0.106871 0.88035 13.25695 4.11589 -0.047592 -0.048972 -0.024119 5.96027 7.19917 0.16677 0.074879 -0.016835 -0.007922 6.80571 9.68835 0.08534 -0.017270 0.191825 -0.037720 1.70757 2.21807 0.38932 0.039223 -0.131745 0.009898 0.87956 13.96001 0.86799 -0.081299 -0.022444 0.082279 7.68163 2.92908 3.84317 -0.064164 -0.013449 -0.113828 7.52925 13.15512 4.03536 -0.004547 0.106361 0.018091 5.34009 -0.28731 7.06448 -0.018268 0.013959 0.001722 0.01281 7.98444 8.40137 0.097363 0.065764 0.131331 0.64310 9.05787 9.36898 -0.032989 0.131681 0.031370 2.58782 6.72957 0.74746 -0.109165 0.069858 0.090919 2.97593 6.84647 -0.75369 -0.047210 -0.034111 -0.110675 6.98563 10.41133 5.12341 -0.049428 -0.040048 -0.016027 6.78110 5.44493 5.05105 -0.250472 0.194065 -0.282610 7.69279 10.18197 6.56554 -0.031909 0.029493 0.019875 7.64890 5.78946 6.31522 0.066610 0.246496 0.157102 2.08154 15.27207 9.86184 0.140857 0.219762 -0.010285 3.30311 1.24502 9.59990 0.039006 0.057435 -0.058735 0.65779 14.65914 9.67519 -0.196343 0.031956 -0.035648 1.76593 1.30595 9.26692 0.044055 -0.015608 0.026046 8.10735 10.90702 9.03503 -0.059227 0.039652 -0.026418 7.47500 6.23470 9.16319 0.093956 -0.067473 0.026898 6.64691 10.51585 9.28498 0.031329 0.045389 -0.073558 5.92237 6.35807 9.26374 -0.097779 -0.055478 0.045425 0.94222 9.97161 5.72393 -0.055950 0.022995 -0.058746 0.72061 6.08129 6.11756 -0.010730 0.006561 -0.011703 1.31152 11.00208 6.81255 0.024593 0.116890 0.110396 1.16210 4.85963 6.96860 -0.068358 0.039815 -0.112740 2.66234 8.11395 3.76777 0.016869 -0.022369 -0.033486 3.98350 7.98601 2.97693 0.030489 -0.001296 0.021666 8.38880 0.04336 1.55935 -0.097363 -0.065764 -0.131331 7.75850 -1.03007 0.59174 0.032989 -0.131681 -0.031370 5.81378 1.29823 9.21327 0.109165 -0.069858 -0.090919 5.42567 1.18133 10.71442 0.047210 0.034111 0.110675 1.62050 2.58287 4.90968 0.250472 -0.194065 0.282610 1.41597 13.67207 4.83732 0.049428 0.040048 0.016027 0.75271 2.23834 3.64550 -0.066610 -0.246496 -0.157102 0.70881 13.90143 3.39518 0.031909 -0.029493 -0.019875 5.09849 6.78278 0.36083 -0.039006 -0.057435 0.058735 6.32006 8.81133 0.09889 -0.140857 -0.219762 0.010285 6.63567 6.72185 0.69381 -0.044055 0.015608 -0.026046 7.74381 9.42426 0.28553 0.196343 -0.031956 0.035648 0.92661 1.79310 0.79754 -0.093956 0.067473 -0.026898 0.29425 13.17638 0.92570 0.059227 -0.039652 0.026418 2.47923 1.66973 0.69698 0.097779 0.055478 -0.045425 1.75469 13.56755 0.67575 -0.031329 -0.045389 0.073558 7.68099 1.94651 3.84317 0.010730 -0.006561 0.011703 7.45938 14.11179 4.23679 0.055950 -0.022995 0.058746 7.23950 3.16817 2.99212 0.068358 -0.039815 0.112740 7.09008 13.08132 3.14817 -0.024593 -0.116890 -0.110396 5.73926 -0.08615 6.19296 -0.016869 0.022369 0.033486 4.41810 0.04179 6.98379 -0.030489 0.001296 -0.021666 ----------------------------------------------------------------------------------- total drift: 0.000035 -0.000088 -0.000120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8288017294 eV energy without entropy= -677.8288017294 energy(sigma->0) = -677.82880173 d Force = 0.9986687E-02[ 0.959E-02, 0.104E-01] d Energy = 0.1020629E-01-0.220E-03 d Force =-0.2733932E+02[-0.273E+02,-0.274E+02] d Ewald =-0.2733932E+02-0.600E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010206 1 .order -0.009987 -0.010380 -0.009594 (g-gl).g = 0.138E+00 g.g = 0.161E+00 gl.gl = 0.598E-01 g(Force) = 0.161E+00 g(Stress)= 0.000E+00 ortho =-0.606E-02 gamma = 2.31348 trial = 0.07057 opt step = 0.28229 (harmonic = 0.93237) maximal distance =0.04052564 next E = -677.887160 (d E = -0.06856) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3156765E-01 (-0.2530330E+01) number of electron 559.9999986 magnetization augmentation part 34.7340407 magnetization free energy = -0.668335968453E+03 energy without entropy= -0.668335968453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5303630E-01 (-0.5884336E-01) number of electron 559.9999986 magnetization augmentation part 34.7391842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 0.8661 free energy = -0.668389004750E+03 energy without entropy= -0.668389004750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2554478E-02 (-0.1137450E-02) number of electron 559.9999986 magnetization augmentation part 34.7351552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 1.0385 1.7061 free energy = -0.668386450273E+03 energy without entropy= -0.668386450273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6719518E-03 (-0.1223336E-02) number of electron 559.9999986 magnetization augmentation part 34.7329351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 1.9849 0.8833 0.8833 free energy = -0.668385778321E+03 energy without entropy= -0.668385778321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1263954E-03 (-0.2026409E-03) number of electron 559.9999986 magnetization augmentation part 34.7338287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.4071 0.9837 0.9837 0.8560 free energy = -0.668385651925E+03 energy without entropy= -0.668385651925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2910529E-04 (-0.7549922E-04) number of electron 559.9999986 magnetization augmentation part 34.7338287 magnetization free energy = -0.668385681031E+03 energy without entropy= -0.668385681031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7035 2 -39.1043 3 -38.4235 4 -38.6806 5 -38.7035 6 -39.1043 7 -38.6806 8 -38.4235 9 -42.6099 10 -42.4733 11 -44.0703 12 -43.2213 13 -43.7461 14 -43.7461 15 -43.2213 16 -44.0703 17 -97.7564 18 -98.3255 19 -98.2176 20 -98.8616 21 -98.3255 22 -97.7564 23 -98.8616 24 -98.2176 25 -97.7800 26 -97.0831 27 -97.4908 28 -96.4939 29 -97.7800 30 -97.0831 31 -96.4939 32 -97.4907 33 -77.5017 34 -78.6887 35 -77.6380 36 -77.9385 37 -77.0872 38 -78.0956 39 -77.2733 40 -77.6480 41 -78.0857 42 -78.5613 43 -78.2451 44 -78.4687 45 -77.6293 46 -78.1184 47 -77.6973 48 -78.2357 49 -79.4575 50 -79.2341 51 -78.9822 52 -78.6251 53 -78.4655 54 -78.1253 55 -77.2516 56 -79.3170 57 -78.7247 58 -78.9479 59 -77.9207 60 -78.6887 61 -77.5017 62 -77.9385 63 -77.6380 64 -78.0956 65 -77.0872 66 -77.6480 67 -77.2733 68 -78.5612 69 -78.0857 70 -78.4687 71 -78.2451 72 -78.1184 73 -77.6293 74 -78.2356 75 -77.6973 76 -79.4575 77 -79.2341 78 -78.6251 79 -78.9822 80 -78.1253 81 -78.4655 82 -79.3170 83 -77.2516 84 -78.9479 85 -78.7247 86 -77.9207 87 -42.2620 88 -43.2677 89 -42.5850 90 -43.2000 91 -42.4777 92 -41.8369 93 -42.5230 94 -42.0644 95 -41.4362 96 -41.8852 97 -41.8063 98 -41.7216 99 -41.0643 100 -42.9158 101 -41.1262 102 -42.4558 103 -42.5233 104 -42.5592 105 -41.9765 106 -42.3375 107 -41.9898 108 -41.6635 109 -42.2620 110 -43.2678 111 -42.5850 112 -43.2001 113 -41.8368 114 -42.4777 115 -42.0645 116 -42.5230 117 -41.8853 118 -41.4362 119 -41.7216 120 -41.8063 121 -42.9158 122 -41.0642 123 -42.4557 124 -41.1262 125 -42.5591 126 -42.5232 127 -42.3374 128 -41.9765 129 -41.9899 130 -41.6635 E-fermi : -3.3411 XC(G=0): -4.1754 alpha+bet : -3.3226 Fermi energy: -3.3411056939 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8335 2.00000 2 -31.8334 2.00000 3 -31.4363 2.00000 4 -31.4362 2.00000 5 -31.4283 2.00000 6 -31.4204 2.00000 7 -31.1520 2.00000 8 -31.1475 2.00000 9 -27.3056 2.00000 10 -27.3048 2.00000 11 -26.7582 2.00000 12 -26.7560 2.00000 13 -26.6608 2.00000 14 -26.6604 2.00000 15 -26.1679 2.00000 16 -26.1656 2.00000 17 -24.0140 2.00000 18 -24.0139 2.00000 19 -23.9732 2.00000 20 -23.9731 2.00000 21 -23.8929 2.00000 22 -23.8925 2.00000 23 -23.6952 2.00000 24 -23.6574 2.00000 25 -23.6461 2.00000 26 -23.5953 2.00000 27 -23.4585 2.00000 28 -23.4237 2.00000 29 -23.3558 2.00000 30 -23.3435 2.00000 31 -23.2935 2.00000 32 -23.2715 2.00000 33 -23.2042 2.00000 34 -23.2041 2.00000 35 -23.0857 2.00000 36 -23.0846 2.00000 37 -22.8116 2.00000 38 -22.8069 2.00000 39 -22.7745 2.00000 40 -22.7709 2.00000 41 -22.6489 2.00000 42 -22.6489 2.00000 43 -22.6447 2.00000 44 -22.6439 2.00000 45 -22.5602 2.00000 46 -22.5594 2.00000 47 -22.5541 2.00000 48 -22.5512 2.00000 49 -22.4655 2.00000 50 -22.4650 2.00000 51 -22.3704 2.00000 52 -22.3693 2.00000 53 -22.2480 2.00000 54 -22.2471 2.00000 55 -22.0694 2.00000 56 -22.0657 2.00000 57 -22.0119 2.00000 58 -22.0098 2.00000 59 -21.9272 2.00000 60 -21.9246 2.00000 61 -21.8416 2.00000 62 -21.8415 2.00000 63 -17.4274 2.00000 64 -17.4267 2.00000 65 -17.1687 2.00000 66 -17.1682 2.00000 67 -16.7046 2.00000 68 -16.7039 2.00000 69 -16.1722 2.00000 70 -16.1701 2.00000 71 -15.4021 2.00000 72 -15.4013 2.00000 73 -15.3028 2.00000 74 -15.3027 2.00000 75 -15.2711 2.00000 76 -15.2702 2.00000 77 -15.0434 2.00000 78 -15.0100 2.00000 79 -14.9959 2.00000 80 -14.9953 2.00000 81 -14.9929 2.00000 82 -14.9505 2.00000 83 -14.9422 2.00000 84 -14.9327 2.00000 85 -14.9266 2.00000 86 -14.9214 2.00000 87 -14.8565 2.00000 88 -14.8440 2.00000 89 -14.7169 2.00000 90 -14.6968 2.00000 91 -14.6647 2.00000 92 -14.6605 2.00000 93 -14.6585 2.00000 94 -14.6135 2.00000 95 -12.9667 2.00000 96 -12.9593 2.00000 97 -12.5938 2.00000 98 -12.5711 2.00000 99 -12.5570 2.00000 100 -12.5233 2.00000 101 -11.9524 2.00000 102 -11.9237 2.00000 103 -11.7763 2.00000 104 -11.7751 2.00000 105 -11.7050 2.00000 106 -11.7036 2.00000 107 -11.6882 2.00000 108 -11.6702 2.00000 109 -11.6241 2.00000 110 -11.6166 2.00000 111 -11.4293 2.00000 112 -11.3306 2.00000 113 -11.2417 2.00000 114 -11.1362 2.00000 115 -11.0528 2.00000 116 -11.0173 2.00000 117 -10.8972 2.00000 118 -10.8654 2.00000 119 -10.6956 2.00000 120 -10.6949 2.00000 121 -10.6600 2.00000 122 -10.6568 2.00000 123 -10.4591 2.00000 124 -10.4552 2.00000 125 -10.3833 2.00000 126 -10.3735 2.00000 127 -10.2442 2.00000 128 -10.2305 2.00000 129 -10.1433 2.00000 130 -10.0408 2.00000 131 -9.9943 2.00000 132 -9.9528 2.00000 133 -9.8683 2.00000 134 -9.8677 2.00000 135 -9.8471 2.00000 136 -9.7999 2.00000 137 -9.7437 2.00000 138 -9.7204 2.00000 139 -9.6377 2.00000 140 -9.5337 2.00000 141 -9.3563 2.00000 142 -9.3324 2.00000 143 -9.3000 2.00000 144 -9.2664 2.00000 145 -9.2140 2.00000 146 -9.1817 2.00000 147 -9.1379 2.00000 148 -9.1341 2.00000 149 -9.0015 2.00000 150 -8.8798 2.00000 151 -8.8754 2.00000 152 -8.8599 2.00000 153 -8.8523 2.00000 154 -8.8021 2.00000 155 -8.7293 2.00000 156 -8.4873 2.00000 157 -8.3987 2.00000 158 -8.3222 2.00000 159 -8.2575 2.00000 160 -8.2491 2.00000 161 -8.2440 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8550508838 eV energy without entropy= -677.8550508838 energy(sigma->0) = -677.85505088 d Force = 0.2473615E-01[ 0.207E-01, 0.288E-01] d Energy = 0.2624915E-01-0.151E-02 d Force =-0.8177844E+02[-0.816E+02,-0.820E+02] d Ewald =-0.8177838E+02-0.580E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1935443E+00 (-0.1012335E+02) number of electron 559.9999972 magnetization augmentation part 34.7350366 magnetization free energy = -0.668192107577E+03 energy without entropy= -0.668192107577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2188041E+00 (-0.2426724E+00) number of electron 559.9999972 magnetization augmentation part 34.7518290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 0.8576 free energy = -0.668410911708E+03 energy without entropy= -0.668410911708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1063688E-01 (-0.4814612E-02) number of electron 559.9999972 magnetization augmentation part 34.7376948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 1.0458 1.6462 free energy = -0.668400274830E+03 energy without entropy= -0.668400274830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3133332E-02 (-0.4899012E-02) number of electron 559.9999972 magnetization augmentation part 34.7292342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 1.9708 0.8836 0.8836 free energy = -0.668397141498E+03 energy without entropy= -0.668397141498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5163198E-03 (-0.7791796E-03) number of electron 559.9999972 magnetization augmentation part 34.7317940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.3900 0.9847 0.9847 0.8561 free energy = -0.668396625178E+03 energy without entropy= -0.668396625178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7353462E-04 (-0.3136265E-03) number of electron 559.9999972 magnetization augmentation part 34.7312970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 2.3850 1.0333 1.0333 0.9663 0.9663 free energy = -0.668396698713E+03 energy without entropy= -0.668396698713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3356051E-04 (-0.2862494E-04) number of electron 559.9999972 magnetization augmentation part 34.7312970 magnetization free energy = -0.668396732274E+03 energy without entropy= -0.668396732274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6921 2 -39.1066 3 -38.4162 4 -38.6551 5 -38.6921 6 -39.1066 7 -38.6551 8 -38.4162 9 -42.6034 10 -42.4254 11 -44.0380 12 -43.2008 13 -43.7499 14 -43.7499 15 -43.2008 16 -44.0380 17 -97.7459 18 -98.3038 19 -98.2262 20 -98.8457 21 -98.3038 22 -97.7459 23 -98.8457 24 -98.2262 25 -97.7639 26 -97.0532 27 -97.4822 28 -96.4829 29 -97.7639 30 -97.0532 31 -96.4829 32 -97.4822 33 -77.5094 34 -78.6747 35 -77.6097 36 -77.9116 37 -77.0806 38 -78.0761 39 -77.2824 40 -77.6179 41 -78.1242 42 -78.5395 43 -78.2507 44 -78.4772 45 -77.6165 46 -78.1056 47 -77.6937 48 -78.1937 49 -79.4398 50 -79.3378 51 -78.9517 52 -78.5720 53 -78.4382 54 -78.1410 55 -77.2832 56 -79.2937 57 -78.7011 58 -78.9155 59 -77.8992 60 -78.6747 61 -77.5094 62 -77.9116 63 -77.6097 64 -78.0761 65 -77.0806 66 -77.6179 67 -77.2824 68 -78.5395 69 -78.1242 70 -78.4772 71 -78.2507 72 -78.1056 73 -77.6165 74 -78.1937 75 -77.6937 76 -79.4398 77 -79.3378 78 -78.5720 79 -78.9517 80 -78.1410 81 -78.4382 82 -79.2937 83 -77.2832 84 -78.9155 85 -78.7011 86 -77.8993 87 -42.2649 88 -43.2533 89 -42.6635 90 -43.2708 91 -42.4280 92 -41.7010 93 -42.4687 94 -41.9559 95 -41.3859 96 -41.9069 97 -41.7550 98 -41.7154 99 -41.0805 100 -42.8733 101 -41.1762 102 -42.4303 103 -42.5429 104 -42.5070 105 -41.9798 106 -42.3280 107 -41.9755 108 -41.6350 109 -42.2649 110 -43.2533 111 -42.6635 112 -43.2707 113 -41.7010 114 -42.4280 115 -41.9560 116 -42.4687 117 -41.9069 118 -41.3859 119 -41.7155 120 -41.7550 121 -42.8733 122 -41.0805 123 -42.4302 124 -41.1762 125 -42.5070 126 -42.5429 127 -42.3279 128 -41.9798 129 -41.9755 130 -41.6350 E-fermi : -3.3324 XC(G=0): -4.1753 alpha+bet : -3.3226 Fermi energy: -3.3323883768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8350 2.00000 2 -31.8350 2.00000 3 -31.4247 2.00000 4 -31.4247 2.00000 5 -31.4029 2.00000 6 -31.3951 2.00000 7 -31.1447 2.00000 8 -31.1398 2.00000 9 -27.2791 2.00000 10 -27.2782 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-0.002 0.012 -0.044 0.001 -0.000 0.001 0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251740 Edisp (eV): -9.48548 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 103670.37466103376.92609************ -386.56302 -33.37483 794.48364 Hartree112857.41288112561.48200************ -201.82277 -95.00635 510.33261 E(xc) -2506.09015 -2506.86888 -2507.28537 -0.06058 -0.85390 2.80560 Local ************************211439.92783 559.10758 110.36461 -1223.61113 n-local -672.97745 -676.53382 -680.32567 -2.64247 7.80132 -2.04120 augment 155.42043 155.89222 162.84914 1.86567 0.08996 -4.15560 Kinetic 10205.36898 10224.94176 10281.27256 33.17279 14.52985 -78.39024 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53781 -10.20888 -8.20984 -0.58643 0.10429 0.48777 ------------------------------------------------------------------------------------- Total 1.08077 5.19731 -2.78405 2.47077 3.65495 -0.08854 in kB 0.48835 2.34845 -1.25799 1.11644 1.65152 -0.04001 external pressure = 0.53 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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----------------------------------------------------------------------------------- 8.35358 7.99637 3.69877 -0.004044 -0.028133 -0.033328 5.21926 8.19263 6.15173 -0.002802 -0.016526 -0.028514 5.52845 12.96174 6.22403 0.037067 0.024186 0.020769 5.56456 2.81252 5.78947 -0.013788 -0.004976 -0.006873 0.04802 0.03143 6.26195 0.004044 0.028133 0.033328 3.18234 -0.16483 3.80900 0.002802 0.016526 0.028514 2.83704 5.21528 4.17125 0.013788 0.004976 0.006873 2.87315 11.12166 3.73670 -0.037067 -0.024186 -0.020769 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.96938 4.19696 0.84735 0.144951 0.068607 -0.048160 1.73905 12.95540 8.52558 -0.076066 0.116684 0.022442 5.82131 0.37713 1.67101 -0.043101 0.109491 0.075270 2.58030 7.65067 8.28971 0.043101 -0.109491 -0.075270 6.66255 11.12800 1.43515 0.076066 -0.116684 -0.022442 6.43223 3.83084 9.11337 -0.144951 -0.068607 0.048160 8.46564 13.43853 7.96031 0.138147 -0.161631 0.246045 8.50117 2.63225 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----------------------------------------------------------------------------------- total drift: 0.000062 -0.000076 -0.000121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8822160416 eV energy without entropy= -677.8822160416 energy(sigma->0) = -677.88221604 d Force = 0.2623563E-01[ 0.111E-01, 0.414E-01] d Energy = 0.2716516E-01-0.930E-03 d Force =-0.1624823E+03[-0.162E+03,-0.163E+03] d Ewald =-0.1624815E+03-0.811E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3128130E-01 (-0.1359310E+01) number of electron 559.9999966 magnetization augmentation part 34.7314232 magnetization free energy = -0.668365417408E+03 energy without entropy= -0.668365417408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2850568E-01 (-0.3154274E-01) number of electron 559.9999966 magnetization augmentation part 34.7343847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 0.8634 free energy = -0.668393923092E+03 energy without entropy= -0.668393923092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1381012E-02 (-0.6101642E-03) number of electron 559.9999966 magnetization augmentation part 34.7320627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 1.0418 1.7084 free energy = -0.668392542080E+03 energy without entropy= -0.668392542080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3701270E-03 (-0.6552165E-03) number of electron 559.9999966 magnetization augmentation part 34.7305622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 2.0008 0.8790 0.8790 free energy = -0.668392171953E+03 energy without entropy= -0.668392171953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3356575E-04 (-0.1102882E-03) number of electron 559.9999966 magnetization augmentation part 34.7312523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 2.4062 0.9793 0.9793 0.8535 free energy = -0.668392138387E+03 energy without entropy= -0.668392138387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4177847E-04 (-0.4140270E-04) number of electron 559.9999966 magnetization augmentation part 34.7312523 magnetization free energy = -0.668392180166E+03 energy without entropy= -0.668392180166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6842 2 -39.1057 3 -38.4109 4 -38.6423 5 -38.6842 6 -39.1057 7 -38.6423 8 -38.4109 9 -42.5981 10 -42.4032 11 -44.0237 12 -43.1920 13 -43.7503 14 -43.7503 15 -43.1920 16 -44.0237 17 -97.7406 18 -98.2937 19 -98.2284 20 -98.8388 21 -98.2937 22 -97.7406 23 -98.8388 24 -98.2284 25 -97.7552 26 -97.0397 27 -97.4768 28 -96.4762 29 -97.7552 30 -97.0397 31 -96.4761 32 -97.4768 33 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103728.27825103435.51282************ -386.12174 -32.56473 794.85160 Hartree112918.81027112619.37271************ -203.32744 -95.44557 511.75575 E(xc) -2506.07522 -2506.85844 -2507.26241 -0.05491 -0.83565 2.80611 Local ************************211555.66024 560.45142 110.72632 -1225.77307 n-local -672.89270 -676.28665 -680.16665 -2.57724 7.76648 -2.00007 augment 155.44586 155.88107 162.82175 1.86086 0.05333 -4.13731 Kinetic 10205.71229 10224.59546 10280.85342 32.92667 13.99584 -78.22183 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56341 -10.22769 -8.20638 -0.58688 0.10435 0.48950 ------------------------------------------------------------------------------------- Total 0.95105 5.17019 -3.04346 2.57075 3.80038 -0.22931 in kB 0.42974 2.33619 -1.37521 1.16161 1.71723 -0.10362 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 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0.081258 -0.074567 1.73453 13.58985 0.70543 0.053862 -0.135795 0.054455 7.68524 1.93398 3.85765 0.017021 0.147582 0.006893 7.44723 14.10575 4.21770 0.054042 0.332031 0.169542 7.22942 3.15131 3.00841 0.048929 -0.008541 0.031023 7.09110 13.08110 3.13340 -0.031534 -0.155571 -0.178882 5.72638 -0.08375 6.20646 0.004103 0.034676 -0.007192 4.39403 0.05064 6.97781 -0.015735 0.004403 -0.023816 ----------------------------------------------------------------------------------- total drift: 0.000065 -0.000054 -0.000123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8834963180 eV energy without entropy= -677.8834963180 energy(sigma->0) = -677.88349632 d Force = 0.7684865E-03[-0.252E-02, 0.406E-02] d Energy = 0.1280276E-02-0.512E-03 d Force =-0.5912817E+02[-0.590E+02,-0.592E+02] d Ewald =-0.5912812E+02-0.535E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3840170E-01 (-0.2863298E+01) number of electron 559.9999975 magnetization augmentation part 34.7255996 magnetization free energy = -0.668353736685E+03 energy without entropy= -0.668353736685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6099222E-01 (-0.6777348E-01) number of electron 559.9999975 magnetization augmentation part 34.7331972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 0.9045 free energy = -0.668414728907E+03 energy without entropy= -0.668414728907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3096706E-02 (-0.1355197E-02) number of electron 559.9999975 magnetization augmentation part 34.7275610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 1.0837 1.6511 free energy = -0.668411632201E+03 energy without entropy= -0.668411632201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8109502E-03 (-0.1266029E-02) number of electron 559.9999975 magnetization augmentation part 34.7244267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 1.9191 0.9268 0.9268 free energy = -0.668410821251E+03 energy without entropy= -0.668410821251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1197932E-03 (-0.2127461E-03) number of electron 559.9999975 magnetization augmentation part 34.7258495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.3806 1.0136 1.0136 0.8460 free energy = -0.668410701458E+03 energy without entropy= -0.668410701458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5814491E-04 (-0.6908033E-04) number of electron 559.9999975 magnetization augmentation part 34.7258495 magnetization free energy = -0.668410759602E+03 energy without entropy= -0.668410759602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6698 2 -39.1029 3 -38.4031 4 -38.6348 5 -38.6698 6 -39.1029 7 -38.6348 8 -38.4031 9 -42.5759 10 -42.3815 11 -44.0096 12 -43.2034 13 -43.7354 14 -43.7354 15 -43.2034 16 -44.0096 17 -97.7383 18 -98.2817 19 -98.2441 20 -98.8299 21 -98.2817 22 -97.7383 23 -98.8299 24 -98.2441 25 -97.7457 26 -97.0142 27 -97.4694 28 -96.4639 29 -97.7457 30 -97.0142 31 -96.4639 32 -97.4694 33 -77.5099 34 -78.6530 35 -77.6326 36 -77.8927 37 -77.0667 38 -78.0517 39 -77.2864 40 -77.5976 41 -78.1302 42 -78.5064 43 -78.2853 44 -78.4729 45 -77.5716 46 -78.0750 47 -77.7138 48 -78.1831 49 -79.4155 50 -79.4310 51 -78.9186 52 -78.5278 53 -78.4217 54 -78.1571 55 -77.3130 56 -79.2621 57 -78.6638 58 -78.8882 59 -77.8751 60 -78.6530 61 -77.5099 62 -77.8927 63 -77.6326 64 -78.0517 65 -77.0667 66 -77.5976 67 -77.2864 68 -78.5064 69 -78.1302 70 -78.4729 71 -78.2853 72 -78.0750 73 -77.5716 74 -78.1831 75 -77.7138 76 -79.4155 77 -79.4310 78 -78.5278 79 -78.9186 80 -78.1571 81 -78.4217 82 -79.2621 83 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251741 Edisp (eV): -9.49974 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 103815.71292103517.50888************ -390.33468 -33.91248 798.39720 Hartree113008.53047112705.67181************ -205.93752 -95.93889 514.11480 E(xc) -2505.96984 -2506.77136 -2507.15638 -0.05958 -0.80852 2.81029 Local ************************211731.46439 567.10059 112.66565 -1231.44361 n-local -672.63018 -675.98024 -680.02569 -2.81233 7.79044 -1.98027 augment 155.43327 155.87425 162.74512 1.84900 0.03333 -4.14794 Kinetic 10205.26344 10224.25457 10279.94361 33.19027 13.39321 -78.17574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.59426 -10.25328 -8.19531 -0.58658 0.10616 0.49522 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0.912E+02 -.993E+01 0.777E+00 -.797E+01 -.181E+01 -.636E-03 -.316E-03 -.147E-02 0.233E+02 -.214E+02 0.133E+03 -.270E+02 0.234E+02 -.140E+03 0.375E+01 -.200E+01 0.686E+01 -.144E-02 -.257E-03 -.131E-02 0.165E+02 -.136E+01 0.111E+03 -.199E+02 0.579E+00 -.118E+03 0.344E+01 0.677E+00 0.676E+01 0.251E-03 -.982E-03 -.275E-02 -.297E+02 -.104E+02 0.132E+02 0.333E+02 0.119E+02 -.202E+02 -.363E+01 -.153E+01 0.699E+01 -.121E-02 0.381E-03 0.230E-03 0.705E+02 -.176E+02 -.719E+02 -.781E+02 0.203E+02 0.713E+02 0.757E+01 -.268E+01 0.545E+00 -.137E-03 0.183E-04 0.239E-02 ----------------------------------------------------------------------------------------------- 0.380E-04 0.199E-06 -.185E-03 0.512E-12 -.245E-12 -.472E-11 0.977E-14 -.311E-14 -.129E-13 -.117E-05 -.238E-05 0.445E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36261 7.99325 3.70306 -0.005692 -0.031568 -0.030661 5.21867 8.20019 6.15001 -0.002037 -0.024855 -0.032952 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-0.05854 10.63848 1.99953 -0.027702 0.125366 -0.030588 4.53025 2.73191 2.03847 -0.067779 -0.055820 0.072501 4.70968 13.44615 1.93039 -0.034696 -0.029652 0.039599 1.99510 7.93190 5.88595 0.057892 0.013757 0.009718 8.17962 7.64195 6.97764 -0.035417 -0.037987 0.031009 2.50274 14.02708 6.53804 0.037390 0.015983 -0.015370 2.75362 1.66029 6.33688 -0.045988 -0.022307 -0.037990 6.40650 0.09590 4.07478 -0.057892 -0.013757 -0.009718 0.22198 0.38585 2.98308 0.035417 0.037987 -0.031009 5.64798 6.36751 3.62385 0.045988 0.022307 0.037990 5.89887 10.05632 3.42269 -0.037390 -0.015983 0.015370 4.58247 11.49267 8.79585 0.063102 0.097201 0.003745 4.49255 4.19422 8.71152 -0.025268 0.106893 -0.012706 -0.16554 12.38709 8.47674 0.039447 0.055555 0.006883 8.47234 3.99769 8.58721 -0.082577 -0.008088 0.024953 7.10926 13.07625 8.33906 -0.044793 0.030082 0.005273 7.03004 2.21642 8.02207 0.129703 -0.004158 -0.102992 8.89573 14.76194 8.48680 -0.007530 -0.008296 -0.051479 9.38099 1.70729 8.64927 -0.050536 -0.056355 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14.70100 9.65115 0.003914 -0.093174 -0.027064 1.80869 1.33512 9.28785 0.010704 -0.037231 0.012236 8.13060 10.90403 8.98296 -0.071108 0.096323 -0.013661 7.47456 6.16948 9.14904 0.075604 -0.077535 0.078763 6.67221 10.48869 9.24625 0.044821 0.090496 -0.083540 5.93077 6.33205 9.26206 -0.150836 -0.048251 0.056510 0.95724 9.97573 5.74660 -0.073691 -0.146525 -0.129853 0.71496 6.09577 6.09888 -0.018832 -0.020962 0.000404 1.31056 11.00406 6.83349 -0.016543 0.145623 0.093612 1.17452 4.88137 6.94734 -0.033319 0.005285 0.009037 2.67883 8.11049 3.75050 0.009762 -0.026193 -0.026559 4.01459 7.97460 2.98488 0.037393 -0.014574 0.025255 8.40038 0.01339 1.56932 0.035357 -0.072860 -0.016181 7.72333 -1.08801 0.65185 0.067463 0.035737 0.062820 5.79873 1.32251 9.24540 0.056663 0.032461 0.079413 5.42354 1.32811 10.76586 0.049562 0.070514 0.011447 1.62460 2.59297 4.92768 -0.069145 0.091223 -0.127726 1.41794 13.68682 4.82110 -0.053330 -0.044942 -0.096737 0.77015 2.23934 3.64704 -0.000105 0.102248 0.052882 0.73138 13.85193 3.34961 0.048298 -0.065388 0.034831 5.06110 6.77970 0.34099 0.071193 -0.018869 0.045870 6.32153 8.79500 0.10467 -0.020400 0.043358 0.018151 6.59291 6.69268 0.67287 -0.010704 0.037231 -0.012236 7.76160 9.38240 0.30957 -0.003914 0.093174 0.027064 0.92704 1.85832 0.81169 -0.075604 0.077535 -0.078763 0.27100 13.17937 0.97776 0.071108 -0.096323 0.013661 2.47083 1.69575 0.69866 0.150836 0.048251 -0.056510 1.72939 13.59471 0.71447 -0.044821 -0.090496 0.083540 7.68664 1.93203 3.86185 0.018832 0.020962 -0.000404 7.44437 14.10767 4.21412 0.073691 0.146525 0.129853 7.22709 3.14643 3.01339 0.033319 -0.005285 -0.009037 7.09104 13.07934 3.12724 0.016543 -0.145623 -0.093612 5.72277 -0.08269 6.21022 -0.009762 0.026193 0.026559 4.38701 0.05320 6.97584 -0.037393 0.014574 -0.025255 ----------------------------------------------------------------------------------- total drift: 0.000037 -0.000002 -0.000180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9105038959 eV energy without entropy= -677.9105038959 energy(sigma->0) = -677.91050390 d Force = 0.2476954E-01[ 0.164E-01, 0.331E-01] d Energy = 0.2700758E-01-0.224E-02 d Force =-0.8306555E+02[-0.829E+02,-0.832E+02] d Ewald =-0.8306527E+02-0.281E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027008 1 .order -0.024770 -0.033145 -0.016394 (g-gl).g = 0.160E+00 g.g = 0.162E+00 gl.gl = 0.161E+00 g(Force) = 0.162E+00 g(Stress)= 0.000E+00 ortho =-0.163E-01 gamma = 0.99024 trial = 0.22693 opt step = 0.32956 (harmonic = 0.44903) maximal distance =0.04842421 next E = -677.914418 (d E = -0.03092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8851627E-02 (-0.5870717E+00) number of electron 559.9999990 magnetization augmentation part 34.7228460 magnetization free energy = -0.668401849831E+03 energy without entropy= -0.668401849831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1240572E-01 (-0.1373484E-01) number of electron 559.9999990 magnetization augmentation part 34.7254839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 free energy = -0.668414255556E+03 energy without entropy= -0.668414255556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5982391E-03 (-0.2686609E-03) number of electron 559.9999990 magnetization augmentation part 34.7238555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 1.0723 1.6947 free energy = -0.668413657316E+03 energy without entropy= -0.668413657316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1231770E-03 (-0.2436392E-03) number of electron 559.9999990 magnetization augmentation part 34.7227776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.9429 0.9304 0.9304 free energy = -0.668413534139E+03 energy without entropy= -0.668413534139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2529683E-05 (-0.4171937E-04) number of electron 559.9999990 magnetization augmentation part 34.7227776 magnetization free energy = -0.668413531610E+03 energy without entropy= -0.668413531610E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6615 2 -39.1005 3 -38.3987 4 -38.6304 5 -38.6615 6 -39.1005 7 -38.6304 8 -38.3987 9 -42.5647 10 -42.3702 11 -44.0025 12 -43.2087 13 -43.7274 14 -43.7274 15 -43.2087 16 -44.0025 17 -97.7371 18 -98.2755 19 -98.2501 20 -98.8248 21 -98.2755 22 -97.7371 23 -98.8248 24 -98.2501 25 -97.7399 26 -97.0014 27 -97.4653 28 -96.4576 29 -97.7399 30 -97.0014 31 -96.4576 32 -97.4653 33 -77.5103 34 -78.6469 35 -77.6549 36 -77.8874 37 -77.0606 38 -78.0490 39 -77.2857 40 -77.5922 41 -78.1302 42 -78.4953 43 -78.2974 44 -78.4709 45 -77.5538 46 -78.0654 47 -77.7208 48 -78.1829 49 -79.4083 50 -79.4548 51 -78.9083 52 -78.5159 53 -78.4228 54 -78.1612 55 -77.3204 56 -79.2515 57 -78.6510 58 -78.8821 59 -77.8680 60 -78.6469 61 -77.5103 62 -77.8874 63 -77.6549 64 -78.0490 65 -77.0606 66 -77.5922 67 -77.2857 68 -78.4953 69 -78.1302 70 -78.4709 71 -78.2974 72 -78.0654 73 -77.5538 74 -78.1829 75 -77.7208 76 -79.4083 77 -79.4548 78 -78.5159 79 -78.9083 80 -78.1612 81 -78.4228 82 -79.2515 83 -77.3204 84 -78.8821 85 -78.6510 86 -77.8680 87 -42.2608 88 -43.1577 89 -42.6967 90 -43.3849 91 -42.4047 92 -41.6238 93 -42.4185 94 -41.8419 95 -41.3597 96 -41.9314 97 -41.7016 98 -41.7570 99 -41.1062 100 -42.8532 101 -41.1784 102 -42.3993 103 -42.4341 104 -42.5153 105 -41.9343 106 -42.3226 107 -41.9327 108 -41.6029 109 -42.2608 110 -43.1578 111 -42.6968 112 -43.3849 113 -41.6238 114 -42.4048 115 -41.8419 116 -42.4185 117 -41.9314 118 -41.3597 119 -41.7571 120 -41.7016 121 -42.8532 122 -41.1062 123 -42.3993 124 -41.1783 125 -42.5153 126 -42.4341 127 -42.3226 128 -41.9344 129 -41.9326 130 -41.6029 E-fermi : -3.3257 XC(G=0): -4.1724 alpha+bet : -3.3226 Fermi energy: -3.3257304911 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3858 2.00000 53 -22.2097 2.00000 54 -22.2087 2.00000 55 -22.0676 2.00000 56 -22.0641 2.00000 57 -22.0226 2.00000 58 -22.0223 2.00000 59 -21.8820 2.00000 60 -21.8816 2.00000 61 -21.8767 2.00000 62 -21.8767 2.00000 63 -17.3867 2.00000 64 -17.3859 2.00000 65 -17.1496 2.00000 66 -17.1489 2.00000 67 -16.6285 2.00000 68 -16.6278 2.00000 69 -16.1275 2.00000 70 -16.1261 2.00000 71 -15.3949 2.00000 72 -15.3941 2.00000 73 -15.2923 2.00000 74 -15.2923 2.00000 75 -15.2663 2.00000 76 -15.2655 2.00000 77 -14.9915 2.00000 78 -14.9615 2.00000 79 -14.9546 2.00000 80 -14.9536 2.00000 81 -14.9460 2.00000 82 -14.9028 2.00000 83 -14.8944 2.00000 84 -14.8866 2.00000 85 -14.8823 2.00000 86 -14.8759 2.00000 87 -14.8125 2.00000 88 -14.8006 2.00000 89 -14.6965 2.00000 90 -14.6737 2.00000 91 -14.6395 2.00000 92 -14.6359 2.00000 93 -14.6333 2.00000 94 -14.5844 2.00000 95 -12.9394 2.00000 96 -12.9303 2.00000 97 -12.5987 2.00000 98 -12.5868 2.00000 99 -12.5668 2.00000 100 -12.5525 2.00000 101 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0.00000 301 3.2015 0.00000 302 3.2579 0.00000 303 3.2813 0.00000 304 3.2839 0.00000 305 3.2873 0.00000 306 3.3825 0.00000 307 3.4101 0.00000 308 3.4264 0.00000 309 3.4644 0.00000 310 3.4720 0.00000 311 3.4981 0.00000 312 3.4998 0.00000 313 3.5825 0.00000 314 3.5991 0.00000 315 3.6586 0.00000 316 3.7505 0.00000 317 3.7788 0.00000 318 3.7790 0.00000 319 3.8206 0.00000 320 3.8824 0.00000 321 3.9305 0.00000 322 3.9339 0.00000 323 3.9472 0.00000 324 3.9947 0.00000 325 4.0137 0.00000 326 4.0607 0.00000 327 4.1106 0.00000 328 4.1172 0.00000 329 4.1264 0.00000 330 4.1922 0.00000 331 4.2012 0.00000 332 4.2306 0.00000 333 4.2706 0.00000 334 4.2918 0.00000 335 4.2952 0.00000 336 4.3301 0.00000 337 4.3691 0.00000 338 4.4176 0.00000 339 4.4422 0.00000 340 4.4689 0.00000 341 4.4872 0.00000 342 4.4963 0.00000 343 4.4986 0.00000 344 4.5657 0.00000 345 4.5755 0.00000 346 4.5848 0.00000 347 4.6397 0.00000 348 4.6585 0.00000 349 4.6786 0.00000 350 4.6856 0.00000 351 4.6857 0.00000 352 4.7545 0.00000 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2.00000 147 -9.0609 2.00000 148 -9.0586 2.00000 149 -8.9523 2.00000 150 -8.8725 2.00000 151 -8.8148 2.00000 152 -8.7922 2.00000 153 -8.7624 2.00000 154 -8.7240 2.00000 155 -8.6361 2.00000 156 -8.5229 2.00000 157 -8.4626 2.00000 158 -8.4587 2.00000 159 -8.3487 2.00000 160 -8.2870 2.00000 161 -8.2145 2.00000 162 -8.1879 2.00000 163 -8.0761 2.00000 164 -8.0023 2.00000 165 -7.8193 2.00000 166 -7.8062 2.00000 167 -7.4452 2.00000 168 -7.4360 2.00000 169 -7.2450 2.00000 170 -7.2287 2.00000 171 -7.2070 2.00000 172 -7.1731 2.00000 173 -7.0647 2.00000 174 -7.0062 2.00000 175 -6.9742 2.00000 176 -6.9549 2.00000 177 -6.9108 2.00000 178 -6.9037 2.00000 179 -6.8789 2.00000 180 -6.8605 2.00000 181 -6.8129 2.00000 182 -6.7755 2.00000 183 -6.7231 2.00000 184 -6.7225 2.00000 185 -6.7010 2.00000 186 -6.6992 2.00000 187 -6.6376 2.00000 188 -6.6070 2.00000 189 -6.5688 2.00000 190 -6.5248 2.00000 191 -6.5111 2.00000 192 -6.4969 2.00000 193 -6.4904 2.00000 194 -6.4552 2.00000 195 -6.4109 2.00000 196 -6.4018 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0.018858 -0.026138 ----------------------------------------------------------------------------------- total drift: 0.000029 0.000005 -0.000197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9170479003 eV energy without entropy= -677.9170479003 energy(sigma->0) = -677.91704790 d Force = 0.6123161E-02[ 0.483E-02, 0.741E-02] d Energy = 0.6544004E-02-0.421E-03 d Force =-0.3744430E+02[-0.374E+02,-0.375E+02] d Ewald =-0.3744427E+02-0.235E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5080941E-01 (-0.2337528E+01) number of electron 560.0000037 magnetization augmentation part 34.7172414 magnetization free energy = -0.668362724727E+03 energy without entropy= -0.668362724727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4976663E-01 (-0.5543742E-01) number of electron 560.0000037 magnetization augmentation part 34.7238858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 free energy = -0.668412491357E+03 energy without entropy= -0.668412491357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2542379E-02 (-0.1104413E-02) number of electron 560.0000037 magnetization augmentation part 34.7192676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.0771 1.6583 free energy = -0.668409948978E+03 energy without entropy= -0.668409948978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6409113E-03 (-0.1041839E-02) number of electron 560.0000037 magnetization augmentation part 34.7163695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 1.9160 0.9234 0.9234 free energy = -0.668409308067E+03 energy without entropy= -0.668409308067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1003266E-03 (-0.1755896E-03) number of electron 560.0000037 magnetization augmentation part 34.7177182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.3782 1.0098 1.0098 0.8513 free energy = -0.668409207740E+03 energy without entropy= -0.668409207740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4680484E-04 (-0.5717821E-04) number of electron 560.0000037 magnetization augmentation part 34.7177182 magnetization free energy = -0.668409254545E+03 energy without entropy= -0.668409254545E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6477 2 -39.0975 3 -38.3914 4 -38.6239 5 -38.6477 6 -39.0975 7 -38.6239 8 -38.3914 9 -42.5437 10 -42.3503 11 -43.9881 12 -43.2210 13 -43.7131 14 -43.7131 15 -43.2210 16 -43.9881 17 -97.7360 18 -98.2651 19 -98.2634 20 -98.8165 21 -98.2651 22 -97.7360 23 -98.8165 24 -98.2634 25 -97.7312 26 -96.9779 27 -97.4586 28 -96.4464 29 -97.7312 30 -96.9779 31 -96.4464 32 -97.4586 33 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0.173075 0.005284 -0.031430 1.72241 13.60129 0.72674 -0.178229 -0.029809 0.124258 7.68853 1.92938 3.86754 0.021656 -0.155793 -0.009728 7.44048 14.11027 4.20927 0.103611 -0.096252 0.077368 7.22392 3.13980 3.02013 0.012005 -0.000876 -0.062847 7.09096 13.07695 3.11888 0.082733 -0.131933 0.022528 5.71786 -0.08125 6.21532 -0.029566 0.014194 0.072654 4.37748 0.05668 6.97318 -0.063791 0.027846 -0.027248 ----------------------------------------------------------------------------------- total drift: 0.000040 -0.000002 -0.000168 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9202295091 eV energy without entropy= -677.9202295091 energy(sigma->0) = -677.92022951 d Force = 0.2325866E-02[-0.501E-02, 0.966E-02] d Energy = 0.3181609E-02-0.856E-03 d Force =-0.7466597E+02[-0.745E+02,-0.748E+02] d Ewald =-0.7466574E+02-0.229E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6543552E-01 (-0.4458699E+01) number of electron 560.0000076 magnetization augmentation part 34.7214398 magnetization free energy = -0.668343772217E+03 energy without entropy= -0.668343772217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9419884E-01 (-0.1040125E+00) number of electron 560.0000076 magnetization augmentation part 34.7324834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 0.8565 free energy = -0.668437971056E+03 energy without entropy= -0.668437971056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4629801E-02 (-0.2018209E-02) number of electron 560.0000076 magnetization augmentation part 34.7244117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 1.0328 1.7280 free energy = -0.668433341255E+03 energy without entropy= -0.668433341255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1416747E-02 (-0.2152884E-02) number of electron 560.0000076 magnetization augmentation part 34.7189769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 2.0716 0.8835 0.8835 free energy = -0.668431924508E+03 energy without entropy= -0.668431924508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1976763E-03 (-0.3686328E-03) number of electron 560.0000076 magnetization augmentation part 34.7211085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 2.4325 0.9796 0.9796 0.8415 free energy = -0.668431726832E+03 energy without entropy= -0.668431726832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3692289E-04 (-0.1298583E-03) number of electron 560.0000076 magnetization augmentation part 34.7209177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.4084 1.0770 1.0770 0.9582 0.9582 free energy = -0.668431763755E+03 energy without entropy= -0.668431763755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3858755E-04 (-0.1241244E-04) number of electron 560.0000076 magnetization augmentation part 34.7209177 magnetization free energy = -0.668431802342E+03 energy without entropy= -0.668431802342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6319 2 -39.0936 3 -38.3842 4 -38.6119 5 -38.6319 6 -39.0936 7 -38.6119 8 -38.3842 9 -42.5453 10 -42.3408 11 -43.9716 12 -43.2214 13 -43.7026 14 -43.7026 15 -43.2214 16 -43.9716 17 -97.7375 18 -98.2472 19 -98.2720 20 -98.8108 21 -98.2472 22 -97.7375 23 -98.8108 24 -98.2720 25 -97.7193 26 -96.9483 27 -97.4461 28 -96.4239 29 -97.7193 30 -96.9483 31 -96.4239 32 -97.4461 33 -77.5295 34 -78.6348 35 -77.6979 36 -77.8577 37 -77.0627 38 -78.0077 39 -77.2738 40 -77.5763 41 -78.1210 42 -78.4771 43 -78.3221 44 -78.4542 45 -77.5231 46 -78.0341 47 -77.7478 48 -78.1753 49 -79.3612 50 -79.5916 51 -78.8804 52 -78.4906 53 -78.4190 54 -78.1790 55 -77.3710 56 -79.2065 57 -78.5972 58 -78.8557 59 -77.8343 60 -78.6348 61 -77.5295 62 -77.8577 63 -77.6979 64 -78.0077 65 -77.0627 66 -77.5763 67 -77.2738 68 -78.4771 69 -78.1210 70 -78.4542 71 -78.3221 72 -78.0341 73 -77.5231 74 -78.1754 75 -77.7478 76 -79.3612 77 -79.5916 78 -78.4906 79 -78.8804 80 -78.1791 81 -78.4190 82 -79.2065 83 -77.3710 84 -78.8557 85 -78.5972 86 -77.8343 87 -42.1964 88 -43.1082 89 -42.7876 90 -43.5046 91 -42.4226 92 -41.6644 93 -42.3875 94 -41.8112 95 -41.3843 96 -41.9866 97 -41.6797 98 -41.7814 99 -41.1339 100 -42.8284 101 -41.2027 102 -42.3643 103 -42.3198 104 -42.5258 105 -41.8711 106 -42.3093 107 -41.8940 108 -41.5574 109 -42.1965 110 -43.1082 111 -42.7877 112 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130 -9.9788 2.00000 131 -9.9307 2.00000 132 -9.8986 2.00000 133 -9.8865 2.00000 134 -9.8735 2.00000 135 -9.7987 2.00000 136 -9.7884 2.00000 137 -9.7788 2.00000 138 -9.7560 2.00000 139 -9.6743 2.00000 140 -9.5404 2.00000 141 -9.3498 2.00000 142 -9.3151 2.00000 143 -9.2560 2.00000 144 -9.2556 2.00000 145 -9.1923 2.00000 146 -9.1738 2.00000 147 -9.0169 2.00000 148 -9.0161 2.00000 149 -8.9141 2.00000 150 -8.8082 2.00000 151 -8.8026 2.00000 152 -8.7233 2.00000 153 -8.7130 2.00000 154 -8.7081 2.00000 155 -8.7077 2.00000 156 -8.5907 2.00000 157 -8.5804 2.00000 158 -8.4247 2.00000 159 -8.3297 2.00000 160 -8.2731 2.00000 161 -8.1918 2.00000 162 -8.1432 2.00000 163 -8.0458 2.00000 164 -7.9753 2.00000 165 -7.8013 2.00000 166 -7.7923 2.00000 167 -7.4770 2.00000 168 -7.4513 2.00000 169 -7.2271 2.00000 170 -7.2155 2.00000 171 -7.1934 2.00000 172 -7.1492 2.00000 173 -7.0551 2.00000 174 -7.0355 2.00000 175 -6.9539 2.00000 176 -6.9487 2.00000 177 -6.9090 2.00000 178 -6.9082 2.00000 179 -6.8838 2.00000 180 -6.8534 2.00000 181 -6.8332 2.00000 182 -6.8147 2.00000 183 -6.7574 2.00000 184 -6.7151 2.00000 185 -6.6602 2.00000 186 -6.6367 2.00000 187 -6.6081 2.00000 188 -6.6034 2.00000 189 -6.5933 2.00000 190 -6.5321 2.00000 191 -6.5282 2.00000 192 -6.4944 2.00000 193 -6.4402 2.00000 194 -6.4292 2.00000 195 -6.4030 2.00000 196 -6.3977 2.00000 197 -6.3872 2.00000 198 -6.3177 2.00000 199 -6.2734 2.00000 200 -6.2651 2.00000 201 -6.2156 2.00000 202 -6.2108 2.00000 203 -6.1820 2.00000 204 -6.1527 2.00000 205 -6.1347 2.00000 206 -6.1310 2.00000 207 -6.1078 2.00000 208 -6.0613 2.00000 209 -6.0531 2.00000 210 -6.0472 2.00000 211 -5.9890 2.00000 212 -5.9787 2.00000 213 -5.9506 2.00000 214 -5.9023 2.00000 215 -5.8793 2.00000 216 -5.8134 2.00000 217 -5.8033 2.00000 218 -5.7567 2.00000 219 -5.6971 2.00000 220 -5.6382 2.00000 221 -5.6046 2.00000 222 -5.5946 2.00000 223 -5.5834 2.00000 224 -5.5459 2.00000 225 -5.5232 2.00000 226 -5.5155 2.00000 227 -5.4798 2.00000 228 -5.4700 2.00000 229 -5.4456 2.00000 230 -5.4249 2.00000 231 -5.3263 2.00000 232 -5.3262 2.00000 233 -5.2547 2.00000 234 -5.2349 2.00000 235 -5.1980 2.00000 236 -5.1813 2.00000 237 -5.1451 2.00000 238 -5.1280 2.00000 239 -5.0323 2.00000 240 -5.0184 2.00000 241 -4.9253 2.00000 242 -4.9167 2.00000 243 -4.8766 2.00000 244 -4.8720 2.00000 245 -4.8404 2.00000 246 -4.8126 2.00000 247 -4.7578 2.00000 248 -4.7412 2.00000 249 -4.6953 2.00000 250 -4.6895 2.00000 251 -4.6854 2.00000 252 -4.6554 2.00000 253 -4.6127 2.00000 254 -4.5945 2.00000 255 -4.5040 2.00000 256 -4.4908 2.00000 257 -4.4262 2.00000 258 -4.4247 2.00000 259 -4.3960 2.00000 260 -4.3808 2.00000 261 -4.3048 2.00000 262 -4.2576 2.00000 263 -4.2440 2.00000 264 -4.2195 2.00000 265 -4.2022 2.00000 266 -4.1894 2.00000 267 -4.1785 2.00000 268 -4.1734 2.00000 269 -4.1266 2.00000 270 -4.1165 2.00000 271 -4.1133 2.00000 272 -4.0953 2.00000 273 -4.0830 2.00000 274 -4.0367 2.00000 275 -4.0147 2.00000 276 -3.9945 2.00000 277 -3.9200 2.00000 278 -3.9080 2.00000 279 -3.6485 2.00000 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4.01390 4.98036 0.000000 0.000000 -0.000000 1.98518 4.23473 0.83010 0.191145 -0.055832 -0.053417 1.71392 12.96499 8.51822 -0.053024 0.190213 0.052742 5.81881 0.37600 1.69535 0.049874 0.129118 0.070015 2.58279 7.65180 8.26538 -0.049874 -0.129118 -0.070015 6.68768 11.11841 1.44251 0.053024 -0.190213 -0.052742 6.41642 3.79307 9.13062 -0.191145 0.055832 0.053417 8.45136 13.45221 7.96191 -0.118104 0.113847 -0.228089 8.51494 2.63803 7.96373 0.011903 -0.000977 -0.066870 3.68453 10.64608 8.01879 0.112169 -0.134254 0.075224 3.87307 5.30005 7.90859 0.041546 0.099334 0.030628 9.48849 5.38977 1.99700 -0.011903 0.000977 0.066870 -0.04976 10.63119 1.99881 0.118104 -0.113847 0.228089 4.52853 2.72775 2.05214 -0.041546 -0.099334 -0.030628 4.71707 13.43732 1.94193 -0.112169 0.134254 -0.075224 1.98923 7.93747 5.87051 0.075646 0.024125 0.000012 8.17657 7.62856 6.97048 -0.038106 -0.031932 0.042665 2.48912 14.02659 6.53452 0.052343 0.021280 -0.002660 2.75187 1.65654 6.34346 -0.038291 -0.025524 -0.031285 6.41238 0.09033 4.09021 -0.075646 -0.024125 -0.000012 0.22503 0.39924 2.99024 0.038106 0.031932 -0.042665 5.64973 6.37126 3.61727 0.038291 0.025524 0.031285 5.91248 10.05681 3.42620 -0.052343 -0.021280 0.002660 4.58606 11.49633 8.78311 -0.061759 -0.032767 -0.105798 4.48274 4.18574 8.68956 -0.010580 0.169665 -0.017513 -0.18147 12.39784 8.48243 0.130299 -0.064442 0.078404 8.46366 3.99686 8.59788 -0.036341 0.057999 0.058471 7.09525 13.09355 8.33055 -0.025659 -0.013492 0.016941 7.04432 2.20627 8.02687 0.071705 -0.094482 -0.098208 8.88653 14.77244 8.48227 0.009864 -0.050470 -0.015626 9.39786 1.71664 8.65406 -0.015683 -0.076348 -0.012032 3.71647 9.22198 8.50866 0.090969 0.140137 -0.021788 4.47043 6.63298 8.35460 0.012205 -0.034683 -0.038406 2.24006 11.10947 8.25989 -0.023645 -0.023247 0.000991 2.41580 5.50376 8.23093 0.013651 -0.156016 0.006551 8.61974 13.47507 6.44757 0.012485 0.022568 0.119728 8.86757 2.70335 6.51460 -0.000306 -0.097233 -0.003328 3.95335 10.66065 6.56073 0.015538 -0.022336 0.084639 4.10663 5.10101 6.48047 0.001938 0.002738 -0.069665 0.79070 8.22309 8.97092 0.070546 0.112741 0.048969 3.02686 6.11543 0.00051 -0.192868 0.103470 0.041734 7.51211 10.84282 5.85595 0.055866 0.079377 0.036225 7.34007 5.00829 5.74696 -0.030006 0.145305 0.003701 1.56585 14.42929 9.84265 -0.047826 0.113955 0.029706 2.49017 0.85120 9.82771 0.062991 -0.004100 0.074094 7.56309 10.11312 8.96674 -0.054357 0.093239 -0.058495 6.68934 5.76661 9.59576 -0.061917 -0.069065 0.009704 0.85197 10.92660 5.96790 0.086003 -0.219382 0.027408 0.71379 5.12471 6.10065 -0.020664 -0.117912 -0.081952 3.11839 8.30903 2.88200 0.013555 -0.012523 0.006747 3.91886 3.84206 1.27117 0.010580 -0.169665 0.017513 3.81554 12.58707 1.17762 0.061759 0.032767 0.105798 9.53977 4.03094 1.36285 0.036341 -0.057999 -0.058471 8.58307 11.68556 1.47830 -0.130299 0.064442 -0.078404 1.35728 5.82153 1.93386 -0.071705 0.094482 0.098208 1.30635 10.98985 1.63017 0.025659 0.013492 -0.016941 8.60557 6.31116 1.30667 0.015683 0.076348 0.012032 9.11690 9.31096 1.47845 -0.009864 0.050470 0.015626 3.93118 1.39482 1.60612 -0.012205 0.034683 0.038406 4.68513 14.86142 1.45206 -0.090969 -0.140137 0.021788 5.98580 2.52404 1.72980 -0.013651 0.156016 -0.006551 6.16155 12.97393 1.70083 0.023645 0.023247 -0.000991 9.13586 5.32445 3.44612 0.000306 0.097233 0.003328 9.38370 10.60833 3.51316 -0.012485 -0.022568 -0.119728 4.29497 2.92679 3.48025 -0.001938 -0.002738 0.069665 4.44825 13.42275 3.39999 -0.015538 0.022336 -0.084639 7.61091 -0.19529 0.98980 -0.070546 -0.112741 -0.048969 5.37474 1.91237 9.96021 0.192868 -0.103470 -0.041734 1.06153 3.01951 4.21376 0.030006 -0.145305 -0.003701 0.88949 13.24058 4.10478 -0.055866 -0.079377 -0.036225 5.91143 7.17660 0.13302 -0.062991 0.004100 -0.074094 6.83575 9.65411 0.11807 0.047826 -0.113955 -0.029706 1.71226 2.26119 0.36496 0.061917 0.069065 -0.009704 0.83851 13.97028 0.99399 0.054357 -0.093239 0.058495 7.68781 2.90309 3.86007 0.020664 0.117912 0.081952 7.54964 13.15680 3.99282 -0.086003 0.219382 -0.027408 5.28321 -0.28123 7.07873 -0.013555 0.012523 -0.006747 -0.00662 8.03438 8.38638 0.017925 0.063989 0.028046 0.69600 9.14856 9.27223 -0.045769 -0.139559 -0.095411 2.60928 6.69028 0.69433 -0.012113 -0.121278 -0.217438 2.97755 6.61227 -0.83493 -0.055482 -0.041483 0.004013 6.98451 10.38975 5.15258 -0.007775 -0.016265 0.011992 6.77712 5.42572 5.02724 -0.034373 0.007507 0.009531 7.65543 10.26256 6.63594 -0.042069 -0.005051 0.026725 7.62146 5.78443 6.31105 0.000554 -0.090068 -0.063673 2.08001 15.29633 9.85207 0.005624 -0.014834 -0.022163 3.35962 1.25060 9.62951 -0.049144 0.034694 -0.059224 0.62967 14.72185 9.63628 0.056661 -0.084351 -0.027110 1.83400 1.35048 9.30055 -0.073147 0.000816 -0.046477 8.14144 10.90574 8.95243 -0.066964 0.064602 -0.011627 7.47677 6.12884 9.14385 0.119574 0.009776 0.025121 6.68807 10.47645 9.22100 0.156299 0.022714 -0.123716 5.93027 6.31515 9.26318 -0.132556 0.015125 0.018536 0.96327 9.97205 5.75485 -0.102871 0.160771 -0.039487 0.71103 6.10299 6.08808 -0.023311 0.176582 0.013595 1.30957 11.01047 6.84922 -0.107362 0.094293 -0.080826 1.18043 4.89412 6.93524 -0.014709 0.005721 0.063322 2.68866 8.10753 3.73971 0.024710 -0.014076 -0.070135 4.03376 7.96753 2.99037 0.042723 -0.023566 0.023001 8.40822 -0.00658 1.57434 -0.017925 -0.063989 -0.028046 7.70560 -1.12076 0.68850 0.045769 0.139559 0.095411 5.79232 1.33752 9.26640 0.012113 0.121278 0.217438 5.42405 1.41553 10.79565 0.055482 0.041483 -0.004013 1.62448 2.60208 4.93349 0.034373 -0.007507 -0.009531 1.41709 13.69365 4.80815 0.007775 0.016265 -0.011992 0.78014 2.24337 3.64967 -0.000554 0.090068 0.063673 0.74617 13.82084 3.32478 0.042069 0.005051 -0.026725 5.04198 6.77720 0.33121 0.049144 -0.034694 0.059224 6.32159 8.78707 0.10865 -0.005624 0.014834 0.022163 6.56760 6.67732 0.66017 0.073147 -0.000816 0.046477 7.77193 9.36155 0.32445 -0.056661 0.084351 0.027110 0.92483 1.89896 0.81688 -0.119574 -0.009776 -0.025121 0.26016 13.17766 1.00830 0.066964 -0.064602 0.011627 2.47134 1.71265 0.69754 0.132556 -0.015125 -0.018536 1.71354 13.60695 0.73973 -0.156299 -0.022714 0.123716 7.69057 1.92481 3.87264 0.023311 -0.176582 -0.013595 7.43833 14.11135 4.20587 0.102871 -0.160771 0.039487 7.22117 3.13368 3.02548 0.014709 -0.005721 -0.063322 7.09203 13.07293 3.11150 0.107362 -0.094293 0.080826 5.71294 -0.07973 6.22102 -0.024710 0.014076 0.070135 4.36784 0.06027 6.97035 -0.042723 0.023566 -0.023001 ----------------------------------------------------------------------------------- total drift: 0.000040 -0.000024 -0.000059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9530262085 eV energy without entropy= -677.9530262085 energy(sigma->0) = -677.95302621 d Force = 0.3114410E-01[ 0.239E-01, 0.384E-01] d Energy = 0.3279670E-01-0.165E-02 d Force =-0.1099498E+03[-0.110E+03,-0.110E+03] d Ewald =-0.1099495E+03-0.353E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032797 1 .order -0.031144 -0.038420 -0.023868 (g-gl).g = 0.161E+00 g.g = 0.159E+00 gl.gl = 0.162E+00 g(Force) = 0.159E+00 g(Stress)= 0.000E+00 ortho =-0.244E-01 gamma = 0.99537 trial = 0.28469 opt step = 0.49776 (harmonic = 0.75161) maximal distance =0.07375869 next E = -677.962651 (d E = -0.04242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4408121E-01 (-0.2498394E+01) number of electron 560.0000071 magnetization augmentation part 34.7234035 magnetization free energy = -0.668387682547E+03 energy without entropy= -0.668387682547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5215225E-01 (-0.5762056E-01) number of electron 560.0000071 magnetization augmentation part 34.7303352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8606 0.8606 free energy = -0.668439834798E+03 energy without entropy= -0.668439834798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2631929E-02 (-0.1116049E-02) number of electron 560.0000071 magnetization augmentation part 34.7253977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.0355 1.7431 free energy = -0.668437202869E+03 energy without entropy= -0.668437202869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7956862E-03 (-0.1212678E-02) number of electron 560.0000071 magnetization augmentation part 34.7219374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 2.0743 0.8828 0.8828 free energy = -0.668436407183E+03 energy without entropy= -0.668436407183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9579730E-04 (-0.2047640E-03) number of electron 560.0000071 magnetization augmentation part 34.7233690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.4317 0.9890 0.9890 0.8404 free energy = -0.668436311386E+03 energy without entropy= -0.668436311386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4226735E-04 (-0.8802445E-04) number of electron 560.0000071 magnetization augmentation part 34.7233690 magnetization free energy = -0.668436353653E+03 energy without entropy= -0.668436353653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6199 2 -39.0903 3 -38.3785 4 -38.6026 5 -38.6199 6 -39.0902 7 -38.6026 8 -38.3785 9 -42.5469 10 -42.3338 11 -43.9585 12 -43.2208 13 -43.6944 14 -43.6944 15 -43.2208 16 -43.9585 17 -97.7386 18 -98.2338 19 -98.2800 20 -98.8070 21 -98.2338 22 -97.7386 23 -98.8070 24 -98.2800 25 -97.7098 26 -96.9262 27 -97.4361 28 -96.4068 29 -97.7098 30 -96.9262 31 -96.4068 32 -97.4361 33 -77.5443 34 -78.6350 35 -77.7051 36 -77.8404 37 -77.0690 38 -77.9836 39 -77.2619 40 -77.5688 41 -78.1188 42 -78.4799 43 -78.3187 44 -78.4448 45 -77.5244 46 -78.0252 47 -77.7534 48 -78.1664 49 -79.3378 50 -79.6517 51 -78.8713 52 -78.4854 53 -78.4184 54 -78.1856 55 -77.3939 56 -79.1858 57 -78.5747 58 -78.8438 59 -77.8188 60 -78.6350 61 -77.5443 62 -77.8404 63 -77.7051 64 -77.9836 65 -77.0690 66 -77.5688 67 -77.2619 68 -78.4799 69 -78.1188 70 -78.4448 71 -78.3187 72 -78.0252 73 -77.5244 74 -78.1665 75 -77.7534 76 -79.3378 77 -79.6517 78 -78.4854 79 -78.8713 80 -78.1856 81 -78.4184 82 -79.1858 83 -77.3939 84 -78.8438 85 -78.5747 86 -77.8188 87 -42.1495 88 -43.1096 89 -42.8523 90 -43.5529 91 -42.4364 92 -41.7069 93 -42.3751 94 -41.8203 95 -41.4050 96 -42.0205 97 -41.6772 98 -41.7792 99 -41.1432 100 -42.8099 101 -41.2281 102 -42.3474 103 -42.2857 104 -42.5174 105 -41.8433 106 -42.2980 107 -41.8812 108 -41.5305 109 -42.1496 110 -43.1096 111 -42.8523 112 -43.5529 113 -41.7069 114 -42.4365 115 -41.8204 116 -42.3750 117 -42.0204 118 -41.4050 119 -41.7792 120 -41.6771 121 -42.8099 122 -41.1432 123 -42.3474 124 -41.2281 125 -42.5174 126 -42.2857 127 -42.2981 128 -41.8433 129 -41.8810 130 -41.5306 E-fermi : -3.3251 XC(G=0): -4.1718 alpha+bet : -3.3226 Fermi energy: -3.3251485256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8172 2.00000 2 -31.8172 2.00000 3 -31.3524 2.00000 4 -31.3523 2.00000 5 -31.3501 2.00000 6 -31.3428 2.00000 7 -31.1078 2.00000 8 -31.1018 2.00000 9 -27.2254 2.00000 10 -27.2245 2.00000 11 -26.6844 2.00000 12 -26.6821 2.00000 13 -26.6472 2.00000 14 -26.6467 2.00000 15 -26.1583 2.00000 16 -26.1563 2.00000 17 -24.2554 2.00000 18 -24.2553 2.00000 19 -23.8720 2.00000 20 -23.8719 2.00000 21 -23.8559 2.00000 22 -23.8557 2.00000 23 -23.6303 2.00000 24 -23.5877 2.00000 25 -23.5364 2.00000 26 -23.4896 2.00000 27 -23.2931 2.00000 28 -23.2876 2.00000 29 -23.2725 2.00000 30 -23.2530 2.00000 31 -23.1488 2.00000 32 -23.1485 2.00000 33 -23.1248 2.00000 34 -23.1187 2.00000 35 -23.0066 2.00000 36 -23.0052 2.00000 37 -22.7306 2.00000 38 -22.7273 2.00000 39 -22.6954 2.00000 40 -22.6945 2.00000 41 -22.6795 2.00000 42 -22.6769 2.00000 43 -22.5507 2.00000 44 -22.5496 2.00000 45 -22.5385 2.00000 46 -22.5385 2.00000 47 -22.4949 2.00000 48 -22.4938 2.00000 49 -22.4869 2.00000 50 -22.4825 2.00000 51 -22.3837 2.00000 52 -22.3824 2.00000 53 -22.1580 2.00000 54 -22.1571 2.00000 55 -22.1149 2.00000 56 -22.1116 2.00000 57 -22.0525 2.00000 58 -22.0522 2.00000 59 -21.9099 2.00000 60 -21.9098 2.00000 61 -21.8422 2.00000 62 -21.8418 2.00000 63 -17.3569 2.00000 64 -17.3561 2.00000 65 -17.1245 2.00000 66 -17.1237 2.00000 67 -16.5585 2.00000 68 -16.5577 2.00000 69 -16.0772 2.00000 70 -16.0761 2.00000 71 -15.3837 2.00000 72 -15.3829 2.00000 73 -15.2774 2.00000 74 -15.2773 2.00000 75 -15.2543 2.00000 76 -15.2535 2.00000 77 -14.9619 2.00000 78 -14.9355 2.00000 79 -14.9209 2.00000 80 -14.9152 2.00000 81 -14.9133 2.00000 82 -14.8696 2.00000 83 -14.8559 2.00000 84 -14.8486 2.00000 85 -14.8415 2.00000 86 -14.8397 2.00000 87 -14.7789 2.00000 88 -14.7681 2.00000 89 -14.6809 2.00000 90 -14.6558 2.00000 91 -14.6198 2.00000 92 -14.6188 2.00000 93 -14.6120 2.00000 94 -14.5626 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----------------------------------------------------------------------------------------------- 0.311E-04 -.175E-04 -.273E-04 0.639E-12 0.600E-12 -.101E-10 0.000E+00 0.746E-13 0.311E-14 -.958E-06 -.177E-05 -.209E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38122 7.98553 3.71086 -0.015738 -0.036094 -0.020956 5.21741 8.21496 6.14499 0.009815 -0.043615 -0.050669 5.49995 12.96828 6.20106 0.107483 0.064165 0.021980 5.57047 2.81551 5.81057 -0.019907 -0.019645 0.013895 0.02038 0.04227 6.24986 0.015738 0.036094 0.020956 3.18419 -0.18716 3.81573 -0.009815 0.043615 0.050669 2.83113 5.21229 4.15015 0.019907 0.019645 -0.013895 2.90165 11.11512 3.75967 -0.107483 -0.064165 -0.021980 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.99045 4.24287 0.82578 0.178177 -0.073460 -0.037956 1.70774 12.96871 8.51705 -0.035838 0.184964 0.053653 5.81829 0.37700 1.70136 0.081664 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-0.210021 0.011170 7.21912 3.12910 3.02948 0.017161 -0.009256 -0.062959 7.09283 13.06993 3.10598 0.125169 -0.066522 0.123457 5.70926 -0.07859 6.22528 -0.022321 0.014102 0.070085 4.36063 0.06295 6.96824 -0.023531 0.020008 -0.018759 ----------------------------------------------------------------------------------- total drift: 0.000030 -0.000019 -0.000048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9651208873 eV energy without entropy= -677.9651208873 energy(sigma->0) = -677.96512089 d Force = 0.1145516E-01[ 0.505E-02, 0.179E-01] d Energy = 0.1209468E-01-0.640E-03 d Force =-0.8187730E+02[-0.817E+02,-0.821E+02] d Ewald =-0.8187711E+02-0.189E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8851530E-02 (-0.3887377E+00) number of electron 560.0000070 magnetization augmentation part 34.7238275 magnetization free energy = -0.668427459856E+03 energy without entropy= -0.668427459856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8096533E-02 (-0.8920771E-02) number of electron 560.0000070 magnetization augmentation part 34.7260232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 0.8806 free energy = -0.668435556389E+03 energy without entropy= -0.668435556389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3613892E-03 (-0.1707248E-03) number of electron 560.0000070 magnetization augmentation part 34.7247606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0227 1.8242 free energy = -0.668435194999E+03 energy without entropy= -0.668435194999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5298387E-04 (-0.1809752E-03) number of electron 560.0000070 magnetization augmentation part 34.7238057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.1133 0.8835 0.8835 free energy = -0.668435142016E+03 energy without entropy= -0.668435142016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7542490E-05 (-0.3063634E-04) number of electron 560.0000070 magnetization augmentation part 34.7238057 magnetization free energy = -0.668435149558E+03 energy without entropy= -0.668435149558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6137 2 -39.0879 3 -38.3753 4 -38.5978 5 -38.6137 6 -39.0879 7 -38.5978 8 -38.3753 9 -42.5465 10 -42.3295 11 -43.9531 12 -43.2200 13 -43.6900 14 -43.6900 15 -43.2200 16 -43.9531 17 -97.7385 18 -98.2276 19 -98.2818 20 -98.8046 21 -98.2276 22 -97.7385 23 -98.8046 24 -98.2818 25 -97.7048 26 -96.9163 27 -97.4313 28 -96.3991 29 -97.7048 30 -96.9163 31 -96.3991 32 -97.4313 33 -77.5528 34 -78.6376 35 -77.7135 36 -77.8303 37 -77.0695 38 -77.9787 39 -77.2541 40 -77.5634 41 -78.1212 42 -78.4803 43 -78.3132 44 -78.4419 45 -77.5251 46 -78.0220 47 -77.7510 48 -78.1594 49 -79.3285 50 -79.6756 51 -78.8662 52 -78.4827 53 -78.4214 54 -78.1873 55 -77.4014 56 -79.1766 57 -78.5657 58 -78.8380 59 -77.8117 60 -78.6376 61 -77.5528 62 -77.8303 63 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155.98493 162.51194 1.74070 -0.15377 -4.14463 Kinetic 10205.40508 10225.98832 10276.12554 31.92389 10.17531 -78.07583 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69385 -10.33118 -8.13067 -0.58693 0.11984 0.51317 ------------------------------------------------------------------------------------- Total 0.81028 4.13648 -4.65550 2.79934 2.57475 0.71890 in kB 0.36613 1.86910 -2.10363 1.26491 1.16342 0.32484 external pressure = 0.04 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 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-.159E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38315 7.98468 3.71163 -0.016727 -0.038069 -0.020237 5.21728 8.21644 6.14441 0.010595 -0.044033 -0.052290 5.49819 12.96888 6.19951 0.110330 0.066299 0.022273 5.57084 2.81569 5.81206 -0.021823 -0.022331 0.015148 0.01846 0.04312 6.24909 0.016727 0.038069 0.020237 3.18432 -0.18864 3.81631 -0.010595 0.044033 0.052290 2.83076 5.21211 4.14867 0.021823 0.022331 -0.015148 2.90341 11.11452 3.76121 -0.110330 -0.066299 -0.022273 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.99253 4.24608 0.82408 0.172102 -0.088275 -0.029605 1.70531 12.97017 8.51658 -0.028163 0.180745 0.052148 5.81808 0.37740 1.70373 0.093990 0.113362 0.055166 2.58352 7.65040 8.25700 -0.093990 -0.113362 -0.055166 6.69630 11.11323 1.44414 0.028163 -0.180745 -0.052148 6.40907 3.78172 9.13664 -0.172102 0.088275 0.029605 8.44576 13.45579 7.96038 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-0.016500 0.018429 -0.017618 ----------------------------------------------------------------------------------- total drift: 0.000029 -0.000012 -0.000072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9668564621 eV energy without entropy= -677.9668564621 energy(sigma->0) = -677.96685646 d Force = 0.1371643E-02[ 0.757E-03, 0.199E-02] d Energy = 0.1735575E-02-0.364E-03 d Force =-0.3213816E+02[-0.321E+02,-0.322E+02] d Ewald =-0.3213815E+02-0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3878843E-03 (-0.1245097E+01) number of electron 560.0000074 magnetization augmentation part 34.7329094 magnetization free energy = -0.668434754131E+03 energy without entropy= -0.668434754131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2627554E-01 (-0.3007432E-01) number of electron 560.0000074 magnetization augmentation part 34.7345166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 0.9954 free energy = -0.668461029667E+03 energy without entropy= -0.668461029667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1806531E-02 (-0.7867398E-03) number of electron 560.0000074 magnetization augmentation part 34.7326009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0270 1.8199 free energy = -0.668459223135E+03 energy without entropy= -0.668459223135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3553320E-03 (-0.4927370E-03) number of electron 560.0000074 magnetization augmentation part 34.7332386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.0947 0.9564 0.9564 free energy = -0.668458867803E+03 energy without entropy= -0.668458867803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3188945E-04 (-0.9442471E-04) number of electron 560.0000074 magnetization augmentation part 34.7332386 magnetization free energy = -0.668458835914E+03 energy without entropy= -0.668458835914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251691 Edisp (eV): -9.53625 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 104208.26123103906.57630************ -380.91013 -29.16286 814.59029 Hartree113424.37326113109.86509************ -213.24200 -96.19275 526.56044 E(xc) -2506.00252 -2506.89112 -2507.12326 -0.04353 -0.62683 2.81747 Local ************************212521.42499 568.20126 113.00515 -1260.76523 n-local -673.12267 -676.13521 -680.31586 -2.32706 7.11432 -1.83252 augment 155.56506 156.07403 162.55244 1.68312 -0.23539 -4.10525 Kinetic 10206.69594 10227.05944 10276.03104 30.30000 9.02211 -77.41454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70229 -10.34139 -8.12243 -0.58505 0.12693 0.51095 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9950820032 eV energy without entropy= -677.9950820032 energy(sigma->0) = -677.99508200 d Force = 0.2838126E-01[ 0.121E-01, 0.447E-01] d Energy = 0.2822554E-01 0.156E-03 d Force =-0.6590010E+02[-0.659E+02,-0.659E+02] d Ewald =-0.6590020E+02 0.107E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028226 1 .order -0.028381 -0.044684 -0.012078 (g-gl).g = 0.662E-01 g.g = 0.126E+00 gl.gl = 0.159E+00 g(Force) = 0.126E+00 g(Stress)= 0.000E+00 ortho = 0.902E-02 gamma = 0.41536 trial = 0.34408 opt step = 0.47154 (harmonic = 0.47154) maximal distance =0.03020009 next E = -677.997475 (d E = -0.03062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3134562E-02 (-0.1705692E+00) number of electron 560.0000077 magnetization augmentation part 34.7358003 magnetization free energy = -0.668455733241E+03 energy without entropy= -0.668455733241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3624895E-02 (-0.4139432E-02) number of electron 560.0000077 magnetization augmentation part 34.7360521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.668459358136E+03 energy without entropy= -0.668459358136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2263917E-03 (-0.1031250E-03) number of electron 560.0000077 magnetization augmentation part 34.7357623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0182 1.8936 free energy = -0.668459131745E+03 energy without entropy= -0.668459131745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9571719E-05 (-0.6958723E-04) number of electron 560.0000077 magnetization augmentation part 34.7357623 magnetization free energy = -0.668459122173E+03 energy without entropy= -0.668459122173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6145 2 -39.0906 3 -38.3650 4 -38.5924 5 -38.6145 6 -39.0906 7 -38.5924 8 -38.3650 9 -42.5768 10 -42.3086 11 -43.9466 12 -43.1909 13 -43.7243 14 -43.7243 15 -43.1909 16 -43.9466 17 -97.7376 18 -98.2113 19 -98.2414 20 -98.8140 21 -98.2113 22 -97.7376 23 -98.8140 24 -98.2414 25 -97.7063 26 -96.8958 27 -97.4280 28 -96.4028 29 -97.7063 30 -96.8958 31 -96.4028 32 -97.4280 33 -77.4998 34 -78.6406 35 -77.6397 36 -77.8170 37 -77.0579 38 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0.053859 7.69467 1.91235 3.88109 0.029674 0.135749 -0.009552 7.43694 14.10798 4.19998 0.037416 0.171404 0.054415 7.21683 3.12285 3.03331 0.063368 -0.014274 0.015193 7.09688 13.06472 3.10192 0.049915 -0.018190 0.009731 5.70394 -0.07678 6.23247 0.014582 0.030858 0.004217 4.35078 0.06689 6.96506 0.000660 0.012444 -0.014320 ----------------------------------------------------------------------------------- total drift: 0.000021 -0.000003 -0.000117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.9970402666 eV energy without entropy= -677.9970402666 energy(sigma->0) = -677.99704027 d Force = 0.1593754E-02[-0.129E-02, 0.447E-02] d Energy = 0.1958263E-02-0.365E-03 d Force =-0.2439984E+02[-0.244E+02,-0.244E+02] d Ewald =-0.2439985E+02 0.543E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1929355E-02 (-0.8541955E+00) number of electron 560.0000081 magnetization augmentation part 34.7379989 magnetization free energy = -0.668461061100E+03 energy without entropy= -0.668461061100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1728288E-01 (-0.1971867E-01) number of electron 560.0000081 magnetization augmentation part 34.7373865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 free energy = -0.668478343981E+03 energy without entropy= -0.668478343981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1010710E-02 (-0.4606010E-03) number of electron 560.0000080 magnetization augmentation part 34.7372598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 1.0777 1.6497 free energy = -0.668477333271E+03 energy without entropy= -0.668477333271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2431025E-03 (-0.3357176E-03) number of electron 560.0000080 magnetization augmentation part 34.7377013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.0843 0.9498 0.9498 free energy = -0.668477090169E+03 energy without entropy= -0.668477090169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7814277E-05 (-0.6106017E-04) number of electron 560.0000080 magnetization augmentation part 34.7377013 magnetization free energy = -0.668477082354E+03 energy without entropy= -0.668477082354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6066 2 -39.0825 3 -38.3587 4 -38.5922 5 -38.6066 6 -39.0825 7 -38.5922 8 -38.3587 9 -42.5643 10 -42.2914 11 -43.9402 12 -43.1966 13 -43.7247 14 -43.7247 15 -43.1966 16 -43.9402 17 -97.7424 18 -98.1986 19 -98.2170 20 -98.8160 21 -98.1986 22 -97.7424 23 -98.8160 24 -98.2170 25 -97.7056 26 -96.8830 27 -97.4221 28 -96.4070 29 -97.7056 30 -96.8830 31 -96.4070 32 -97.4221 33 -77.4780 34 -78.6387 35 -77.6431 36 -77.8119 37 -77.0826 38 -77.9442 39 -77.2818 40 -77.5267 41 -78.1102 42 -78.4993 43 -78.2433 44 -78.4687 45 -77.5693 46 -77.9880 47 -77.6967 48 -78.1789 49 -79.3383 50 -79.7875 51 -78.8421 52 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----------------------------------------------------------------------------------------------- 0.340E-05 -.734E-05 -.513E-04 -.242E-12 0.529E-12 0.227E-12 -.266E-14 0.977E-14 0.129E-13 0.117E-05 0.192E-06 -.185E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38911 7.97942 3.71342 -0.022890 -0.042339 -0.011952 5.21743 8.21950 6.13948 0.010399 -0.035681 -0.046784 5.49738 12.97442 6.19514 0.083678 0.050837 0.019208 5.57106 2.81513 5.81830 -0.015587 -0.022289 0.018421 0.01249 0.04838 6.24730 0.022890 0.042339 0.011952 3.18417 -0.19170 3.82125 -0.010399 0.035681 0.046784 2.83054 5.21267 4.14242 0.015587 0.022289 -0.018421 2.90422 11.10898 3.76559 -0.083678 -0.050837 -0.019208 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 2.00816 4.25316 0.81715 0.061226 -0.053798 0.040560 1.69558 12.98313 8.51743 0.026586 0.012593 0.013627 5.82195 0.38340 1.71502 0.034885 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-0.026476 -0.021962 4.05467 7.95910 2.99721 0.032404 -0.023299 0.016295 8.41216 -0.03078 1.57635 0.016197 0.005888 0.029332 7.69049 -1.15014 0.73002 0.003425 0.016309 0.037533 5.79012 1.35608 9.29858 0.161553 -0.079054 0.037042 5.42838 1.50556 10.82506 0.058073 -0.070332 0.117389 1.62974 2.60755 4.94222 0.004289 -0.015503 -0.048945 1.41673 13.70131 4.79436 -0.064047 -0.079101 -0.085513 0.78905 2.24892 3.65403 -0.022037 -0.004673 0.014030 0.76380 13.79008 3.29726 0.031946 -0.051409 0.009813 5.02404 6.77158 0.32597 0.058187 -0.022327 0.060644 6.32126 8.77761 0.11413 0.023116 -0.043401 0.013193 6.54610 6.66332 0.64925 0.047091 0.051395 0.001048 7.78059 9.34415 0.34156 0.025638 -0.006416 0.024133 0.91920 1.93965 0.81887 0.093335 0.014520 -0.098354 0.25238 13.17139 1.04005 -0.041729 -0.125675 0.019928 2.47748 1.72874 0.69522 -0.046104 0.023077 -0.033296 1.69178 13.61670 0.77249 0.050720 -0.057783 0.075763 7.69629 1.91054 3.88263 0.032947 0.078310 -0.008745 7.43808 14.10856 4.19966 0.039557 0.095154 0.024448 7.21715 3.12014 3.03482 0.075682 -0.020882 0.037833 7.09982 13.06218 3.10106 0.025526 -0.008009 -0.025908 5.70207 -0.07548 6.23559 0.007698 0.026476 0.021962 4.34693 0.06870 6.96351 -0.032404 0.023299 -0.016295 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000007 -0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0176400869 eV energy without entropy= -678.0176400869 energy(sigma->0) = -678.01764009 d Force = 0.2026674E-01[ 0.152E-01, 0.253E-01] d Energy = 0.2059982E-01-0.333E-03 d Force =-0.5192117E+02[-0.519E+02,-0.520E+02] d Ewald =-0.5192116E+02-0.114E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020600 1 .order -0.020267 -0.025347 -0.015187 (g-gl).g = 0.886E-01 g.g = 0.757E-01 gl.gl = 0.126E+00 g(Force) = 0.757E-01 g(Stress)= 0.000E+00 ortho =-0.101E-01 gamma = 0.70233 trial = 0.36957 opt step = 0.92202 (harmonic = 0.92202) maximal distance =0.03947722 next E = -678.028658 (d E = -0.03162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3071160E-01 (-0.1904628E+01) number of electron 560.0000067 magnetization augmentation part 34.7404745 magnetization free energy = -0.668446378573E+03 energy without entropy= -0.668446378573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3913277E-01 (-0.4432984E-01) number of electron 560.0000067 magnetization augmentation part 34.7404219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.668485511347E+03 energy without entropy= -0.668485511347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2312619E-02 (-0.1008104E-02) number of electron 560.0000067 magnetization augmentation part 34.7393903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 1.0691 1.6733 free energy = -0.668483198728E+03 energy without entropy= -0.668483198728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6367559E-03 (-0.7326072E-03) number of electron 560.0000067 magnetization augmentation part 34.7397549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.0884 0.9504 0.9504 free energy = -0.668482561972E+03 energy without entropy= -0.668482561972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3979001E-04 (-0.1338452E-03) number of electron 560.0000067 magnetization augmentation part 34.7395174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.4600 1.0403 1.0403 0.8303 free energy = -0.668482522182E+03 energy without entropy= -0.668482522182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3485991E-04 (-0.3468340E-04) number of electron 560.0000067 magnetization augmentation part 34.7395174 magnetization free energy = -0.668482557042E+03 energy without entropy= -0.668482557042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5921 2 -39.0666 3 -38.3484 4 -38.5912 5 -38.5921 6 -39.0666 7 -38.5912 8 -38.3484 9 -42.5419 10 -42.2628 11 -43.9279 12 -43.2098 13 -43.7217 14 -43.7217 15 -43.2098 16 -43.9279 17 -97.7523 18 -98.1786 19 -98.1786 20 -98.8171 21 -98.1786 22 -97.7523 23 -98.8171 24 -98.1786 25 -97.7023 26 -96.8619 27 -97.4132 28 -96.4121 29 -97.7023 30 -96.8619 31 -96.4121 32 -97.4132 33 -77.4467 34 -78.6328 35 -77.6522 36 -77.8032 37 -77.1177 38 -77.9166 39 -77.2859 40 -77.5198 41 -78.0466 42 -78.4842 43 -78.2441 44 -78.4709 45 -77.5556 46 -77.9483 47 -77.6599 48 -78.2103 49 -79.3452 50 -79.8416 51 -78.8238 52 -78.4023 53 -78.4398 54 -78.2266 55 -77.4481 56 -79.1425 57 -78.5550 58 -78.8013 59 -77.7975 60 -78.6328 61 -77.4467 62 -77.8033 63 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0.840E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39189 7.97581 3.71411 -0.025925 -0.034886 -0.005372 5.21775 8.22040 6.13591 0.005905 -0.024101 -0.031679 5.49858 12.97836 6.19324 0.067211 0.039008 0.012324 5.57083 2.81445 5.82194 -0.009439 -0.023851 0.017403 0.00971 0.05199 6.24662 0.025925 0.034886 0.005372 3.18385 -0.19260 3.82482 -0.005905 0.024101 0.031679 2.83077 5.21335 4.13878 0.009439 0.023851 -0.017403 2.90302 11.10504 3.76749 -0.067211 -0.039008 -0.012324 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 2.01841 4.25557 0.81373 -0.014508 -0.026058 0.077133 1.69049 12.99124 8.51854 0.058032 -0.077021 -0.024091 5.82527 0.38713 1.72177 -0.022115 -0.085273 0.017341 2.57633 7.64067 8.23896 0.022115 0.085273 -0.017341 6.71111 11.09216 1.44219 -0.058032 0.077021 0.024091 6.38319 3.77223 9.14700 0.014508 0.026058 -0.077133 8.43262 13.46660 7.95487 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-0.079787 0.038356 -0.019247 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000026 -0.000024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0270922413 eV energy without entropy= -678.0270922413 energy(sigma->0) = -678.02709224 d Force = 0.9168728E-02[-0.436E-02, 0.227E-01] d Energy = 0.9452154E-02-0.283E-03 d Force =-0.7746539E+02[-0.774E+02,-0.776E+02] d Ewald =-0.7746535E+02-0.495E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4449883E-02 (-0.5635891E+00) number of electron 560.0000043 magnetization augmentation part 34.7356487 magnetization free energy = -0.668486972065E+03 energy without entropy= -0.668486972065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1138564E-01 (-0.1265205E-01) number of electron 560.0000043 magnetization augmentation part 34.7388823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 0.9686 free energy = -0.668498357708E+03 energy without entropy= -0.668498357708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6609813E-03 (-0.2542143E-03) number of electron 560.0000043 magnetization augmentation part 34.7371574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0029 2.0171 free energy = -0.668497696726E+03 energy without entropy= -0.668497696726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1428439E-03 (-0.2146601E-03) number of electron 560.0000043 magnetization augmentation part 34.7357049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.2049 0.9016 0.9016 free energy = -0.668497553883E+03 energy without entropy= -0.668497553883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1394806E-04 (-0.3885165E-04) number of electron 560.0000043 magnetization augmentation part 34.7357049 magnetization free energy = -0.668497567831E+03 energy without entropy= -0.668497567831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251694 Edisp (eV): -9.54683 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 104391.53748104077.30943************ -381.53297 -18.68127 824.83971 Hartree113608.20944113292.54279************ -218.45568 -89.61576 535.14564 E(xc) -2506.13051 -2507.00320 -2507.26275 -0.04518 -0.54827 2.80010 Local ************************212858.53490 575.73600 97.68689 -1280.69042 n-local -672.68309 -676.54622 -680.19458 -2.18495 7.04506 -1.80033 augment 155.56616 156.12061 162.62838 1.53453 -0.36556 -4.04054 Kinetic 10206.21235 10228.39839 10277.62523 28.59434 6.93125 -75.95459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69068 -10.36212 -8.10971 -0.58695 0.16140 0.51186 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0443951254 eV energy without entropy= -678.0443951254 energy(sigma->0) = -678.04439513 d Force = 0.1709991E-01[ 0.140E-01, 0.202E-01] d Energy = 0.1730288E-01-0.203E-03 d Force =-0.3408243E+02[-0.341E+02,-0.341E+02] d Ewald =-0.3408240E+02-0.232E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017303 1 .order -0.017100 -0.020207 -0.013993 (g-gl).g = 0.119E+00 g.g = 0.125E+00 gl.gl = 0.757E-01 g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho =-0.790E-02 gamma = 1.57723 trial = 0.17981 opt step = 0.58473 (harmonic = 0.58473) maximal distance =0.03654468 next E = -678.059947 (d E = -0.03286) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4624445E-01 (-0.2849524E+01) number of electron 559.9999980 magnetization augmentation part 34.7286094 magnetization free energy = -0.668451309432E+03 energy without entropy= -0.668451309432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5832487E-01 (-0.6494783E-01) number of electron 559.9999980 magnetization augmentation part 34.7379456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.668509634299E+03 energy without entropy= -0.668509634299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3504288E-02 (-0.1311314E-02) number of electron 559.9999980 magnetization augmentation part 34.7320274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 0.9976 2.0232 free energy = -0.668506130011E+03 energy without entropy= -0.668506130011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9482402E-03 (-0.1188792E-02) number of electron 559.9999980 magnetization augmentation part 34.7274487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.2010 0.8895 0.8895 free energy = -0.668505181771E+03 energy without entropy= -0.668505181771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3368786E-04 (-0.2096896E-03) number of electron 559.9999980 magnetization augmentation part 34.7293440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 2.3038 0.8697 0.9679 0.9679 free energy = -0.668505148083E+03 energy without entropy= -0.668505148083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3084249E-05 (-0.7383211E-04) number of electron 559.9999980 magnetization augmentation part 34.7293440 magnetization free energy = -0.668505151168E+03 energy without entropy= -0.668505151168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5737 2 -39.0410 3 -38.3111 4 -38.5703 5 -38.5737 6 -39.0410 7 -38.5703 8 -38.3111 9 -42.5139 10 -42.2745 11 -43.9124 12 -43.2386 13 -43.7255 14 -43.7255 15 -43.2386 16 -43.9124 17 -97.7614 18 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-0.023351 -0.028236 0.92128 1.96946 0.81102 0.031396 -0.053335 -0.031713 0.24537 13.15553 1.06473 -0.015347 -0.003302 0.036232 2.48074 1.74120 0.69061 -0.024464 -0.058565 0.017038 1.67796 13.61773 0.80528 -0.021477 0.021164 0.120374 7.70380 1.90310 3.88859 0.035892 -0.152149 -0.016291 7.44382 14.11040 4.19782 0.059976 -0.178630 -0.057661 7.22105 3.10848 3.04284 -0.002975 0.009322 -0.082562 7.11128 13.05224 3.09543 0.078433 0.037297 0.122716 5.69454 -0.06972 6.24937 0.002510 0.015972 0.055520 4.32933 0.07700 6.95680 -0.012290 0.012325 -0.001591 ----------------------------------------------------------------------------------- total drift: -0.000028 0.000080 -0.000173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0571934199 eV energy without entropy= -678.0571934199 energy(sigma->0) = -678.05719342 d Force = 0.1343835E-01[-0.463E-02, 0.315E-01] d Energy = 0.1279829E-01 0.640E-03 d Force =-0.7661795E+02[-0.765E+02,-0.767E+02] d Ewald =-0.7661768E+02-0.270E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3575562E-02 (-0.1095391E+01) number of electron 559.9999974 magnetization augmentation part 34.7295230 magnetization free energy = -0.668501572522E+03 energy without entropy= -0.668501572522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2277636E-01 (-0.2511733E-01) number of electron 559.9999974 magnetization augmentation part 34.7345386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.668524348879E+03 energy without entropy= -0.668524348879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1260227E-02 (-0.5137756E-03) number of electron 559.9999974 magnetization augmentation part 34.7314081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0516 1.8976 free energy = -0.668523088652E+03 energy without entropy= -0.668523088652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1806463E-03 (-0.3887248E-03) number of electron 559.9999974 magnetization augmentation part 34.7294568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.1212 0.9952 0.9952 free energy = -0.668522908005E+03 energy without entropy= -0.668522908005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1640064E-04 (-0.7673969E-04) number of electron 559.9999974 magnetization augmentation part 34.7294568 magnetization free energy = -0.668522924406E+03 energy without entropy= -0.668522924406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5731 2 -39.0368 3 -38.3076 4 -38.5729 5 -38.5731 6 -39.0368 7 -38.5729 8 -38.3076 9 -42.5162 10 -42.2784 11 -43.8938 12 -43.2243 13 -43.7217 14 -43.7217 15 -43.2243 16 -43.8938 17 -97.7614 18 -98.1471 19 -98.1724 20 -98.8199 21 -98.1471 22 -97.7614 23 -98.8199 24 -98.1724 25 -97.6987 26 -96.8384 27 -97.3761 28 -96.3963 29 -97.6987 30 -96.8384 31 -96.3963 32 -97.3761 33 -77.4257 34 -78.6580 35 -77.7114 36 -77.7826 37 -77.0918 38 -77.8867 39 -77.2894 40 -77.4590 41 -78.0454 42 -78.5049 43 -78.2305 44 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0.208E-03 0.603E-03 ----------------------------------------------------------------------------------------------- -.362E-04 0.573E-04 -.237E-03 -.554E-12 0.821E-12 -.522E-11 0.533E-14 0.124E-13 -.386E-13 0.182E-05 0.437E-05 0.122E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39712 7.96560 3.71550 -0.028521 -0.008950 0.005961 5.21876 8.22134 6.12588 0.002556 -0.014144 -0.021508 5.50467 12.98957 6.18932 0.029553 0.015790 0.003075 5.56968 2.81166 5.83137 -0.017598 -0.018550 0.008787 0.00448 0.06220 6.24522 0.028521 0.008950 -0.005961 3.18284 -0.19354 3.83485 -0.002556 0.014144 0.021508 2.83192 5.21614 4.12936 0.017598 0.018550 -0.008787 2.89693 11.09383 3.77140 -0.029553 -0.015790 -0.003075 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.04008 4.26065 0.81024 -0.204913 0.041853 0.133434 1.68216 13.00583 8.51944 0.100972 -0.118531 -0.051619 5.83142 0.39081 1.73854 -0.062989 -0.131312 -0.001677 2.57019 7.63699 8.22219 0.062989 0.131312 0.001677 6.71944 11.07757 1.44129 -0.100972 0.118531 0.051619 6.36152 3.76715 9.15048 0.204913 -0.041853 -0.133434 8.42924 13.47128 7.95125 -0.070270 0.106249 -0.041912 8.52608 2.64088 7.97472 -0.009173 -0.109579 0.033272 3.67112 10.65565 8.00672 0.123299 -0.003993 -0.035555 3.87657 5.31790 7.87616 -0.020135 -0.057764 -0.108165 9.47735 5.38692 1.98600 0.009173 0.109579 -0.033272 -0.02764 10.61212 2.00947 0.070270 -0.106249 0.041912 4.52503 2.70990 2.08456 0.020135 0.057764 0.108165 4.73048 13.42775 1.95400 -0.123299 0.003993 0.035555 1.99998 7.95194 5.84025 0.032007 0.004325 -0.015154 8.16191 7.59741 6.97143 0.006090 -0.010510 0.057276 2.47652 14.03326 6.52645 0.006115 0.009298 0.016317 2.73983 1.64277 6.34994 0.002801 -0.007106 0.020986 6.40163 0.07586 4.12047 -0.032007 -0.004325 0.015154 0.23969 0.43039 2.98930 -0.006090 0.010510 -0.057276 5.66177 6.38503 3.61079 -0.002801 0.007106 -0.020986 5.92508 10.05014 3.43428 -0.006115 -0.009298 -0.016317 4.59404 11.50056 8.74897 -0.041164 -0.043829 0.068759 4.47460 4.19917 8.64902 0.063343 -0.064919 -0.023057 -0.20686 12.42073 8.49430 0.071741 -0.075127 -0.001228 8.44331 3.99289 8.62514 -0.058748 -0.098713 -0.057176 7.06810 13.11864 8.31249 0.113172 -0.007956 -0.005623 7.06998 2.16721 8.01819 -0.073970 0.086493 0.058169 8.86948 14.78987 8.47330 -0.020848 -0.011675 -0.002256 9.42562 1.72605 8.65813 -0.039576 0.001050 0.047080 3.72588 9.22428 8.47133 -0.127179 0.020339 0.042651 4.48339 6.63486 8.33704 -0.122141 0.088940 -0.060975 2.22964 11.12591 8.28269 0.044942 0.008769 0.013290 2.41887 5.49833 8.21012 -0.005598 0.076697 -0.042251 8.61693 13.48790 6.44306 -0.011229 -0.000875 0.043414 8.88861 2.71435 6.52775 0.021160 0.088140 -0.011047 3.91427 10.68594 6.54592 -0.013717 -0.016126 -0.019655 4.10345 5.13092 6.44386 0.013301 0.008577 0.068417 0.80677 8.26793 8.93681 -0.107205 -0.048141 -0.044530 2.97723 6.01802 -0.02693 -0.090564 0.178161 -0.129397 7.51179 10.86308 5.87224 0.028887 0.073633 0.026773 7.32405 5.00450 5.72958 0.042469 -0.022514 0.037691 1.54603 14.46882 9.83385 -0.046532 0.038192 0.009978 2.52426 0.88129 9.85884 -0.059818 0.015451 0.003613 7.59745 10.12692 8.85069 0.035114 0.181335 -0.089514 6.67275 5.72730 9.60613 -0.002739 -0.061889 0.076756 0.83412 10.92422 5.98435 0.041757 -0.016646 0.035506 0.71325 5.14844 6.08124 -0.051326 -0.028826 -0.091670 3.16796 8.30018 2.86661 0.062088 -0.037827 -0.006772 3.92700 3.82863 1.31170 -0.063343 0.064919 0.023057 3.80756 12.58284 1.21175 0.041164 0.043829 -0.068759 9.56012 4.03491 1.33558 0.058748 0.098713 0.057176 8.60846 11.66267 1.46642 -0.071741 0.075127 0.001228 1.33162 5.86059 1.94254 0.073970 -0.086493 -0.058169 1.33350 10.96476 1.64824 -0.113172 0.007956 0.005623 8.57781 6.30175 1.30259 0.039576 -0.001050 -0.047080 9.13395 9.29353 1.48743 0.020848 0.011675 0.002256 3.91821 1.39294 1.62369 0.122141 -0.088940 0.060975 4.67572 14.85912 1.48939 0.127179 -0.020339 -0.042651 5.98274 2.52947 1.75060 0.005598 -0.076697 0.042251 6.17196 12.95749 1.67803 -0.044942 -0.008769 -0.013290 9.11483 5.31345 3.43297 -0.021160 -0.088140 0.011047 9.38650 10.59550 3.51767 0.011229 0.000875 -0.043414 4.29815 2.89688 3.51687 -0.013301 -0.008577 -0.068417 4.48734 13.39746 3.41480 0.013717 0.016126 0.019655 7.59484 -0.24013 1.02392 0.107205 0.048141 0.044530 5.42437 2.00978 9.98766 0.090564 -0.178161 0.129397 1.07755 3.02330 4.23114 -0.042469 0.022514 -0.037691 0.88981 13.22032 4.08849 -0.028887 -0.073633 -0.026773 5.87734 7.14651 0.10189 0.059818 -0.015451 -0.003613 6.85557 9.61458 0.12687 0.046532 -0.038192 -0.009978 1.72885 2.30050 0.35459 0.002739 0.061889 -0.076756 0.80415 13.95648 1.11003 -0.035114 -0.181335 0.089514 7.68835 2.87936 3.87949 0.051326 0.028826 0.091670 7.56748 13.15918 3.97637 -0.041757 0.016646 -0.035506 5.23364 -0.27238 7.09412 -0.062088 0.037827 0.006772 -0.01138 8.08155 8.38210 0.045301 -0.086700 -0.015009 0.72341 9.20496 9.18799 0.077762 0.104854 0.035538 2.59220 6.66077 0.62124 -0.108318 -0.065858 -0.124761 2.96066 6.44596 -0.90036 -0.026240 -0.019677 0.013948 6.99054 10.38244 5.18683 -0.045079 -0.001206 -0.051609 6.76119 5.42145 5.01173 -0.027840 0.048625 -0.009635 7.61691 10.32576 6.69026 -0.000706 0.000040 0.124427 7.60750 5.77397 6.29994 -0.012465 -0.018925 -0.044154 2.07836 15.32155 9.83949 -0.038164 0.051736 0.016290 3.38885 1.26699 9.62876 0.004015 0.048070 -0.090064 0.61226 14.75423 9.60012 0.072551 0.033397 0.033628 1.86701 1.37015 9.32030 -0.075071 -0.010837 -0.015755 8.15870 10.93279 8.88892 0.034517 0.026294 -0.036631 7.47908 6.05120 9.15249 -0.063001 0.040425 0.051925 6.72769 10.46512 9.14479 -0.032338 0.003150 -0.100066 5.92076 6.28388 9.27128 -0.006425 0.077958 -0.026438 0.95533 9.97484 5.76421 -0.049341 0.090141 0.035006 0.69521 6.12861 6.07081 -0.034762 0.063388 0.015956 1.28637 11.03328 6.86559 -0.076158 -0.038052 -0.128007 1.17914 4.92241 6.91650 0.008445 -0.013499 0.087464 2.70902 8.09572 3.70681 -0.010142 -0.018375 -0.043502 4.07742 7.94828 3.00580 -0.003582 -0.005565 -0.003282 8.41298 -0.05375 1.57862 -0.045301 0.086700 0.015009 7.67819 -1.17716 0.77274 -0.077762 -0.104854 -0.035538 5.80940 1.36703 9.33948 0.108318 0.065858 0.124761 5.44094 1.58184 10.86108 0.026240 0.019677 -0.013948 1.64042 2.60635 4.94899 0.027840 -0.048625 0.009635 1.41106 13.70096 4.77390 0.045079 0.001206 0.051609 0.79410 2.25383 3.66078 0.012465 0.018925 0.044154 0.78470 13.75764 3.27047 0.000706 -0.000040 -0.124427 5.01275 6.76081 0.33196 -0.004015 -0.048070 0.090064 6.32324 8.76185 0.12123 0.038164 -0.051736 -0.016290 6.53459 6.65765 0.64042 0.075071 0.010837 0.015755 7.78934 9.32917 0.36061 -0.072551 -0.033397 -0.033628 0.92253 1.97660 0.80823 0.063001 -0.040425 -0.051925 0.24290 13.15061 1.07180 -0.034517 -0.026294 0.036631 2.48084 1.74392 0.68944 0.006425 -0.077958 0.026438 1.67391 13.61828 0.81593 0.032338 -0.003150 0.100066 7.70639 1.89919 3.88992 0.034762 -0.063388 -0.015956 7.44627 14.10856 4.19651 0.049341 -0.090141 -0.035006 7.22246 3.10539 3.04423 -0.008445 0.013499 -0.087464 7.11523 13.05012 3.09514 0.076158 0.038052 0.128007 5.69258 -0.06792 6.25392 0.010142 0.018375 0.043502 4.32418 0.07952 6.95493 0.003582 0.005565 0.003282 ----------------------------------------------------------------------------------- total drift: -0.000034 0.000062 -0.000225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0805179293 eV energy without entropy= -678.0805179293 energy(sigma->0) = -678.08051793 d Force = 0.2330153E-01[ 0.172E-01, 0.294E-01] d Energy = 0.2332451E-01-0.230E-04 d Force =-0.4414428E+02[-0.441E+02,-0.442E+02] d Ewald =-0.4414430E+02 0.169E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023325 1 .order -0.023302 -0.029439 -0.017164 (g-gl).g = 0.118E+00 g.g = 0.124E+00 gl.gl = 0.125E+00 g(Force) = 0.124E+00 g(Stress)= 0.000E+00 ortho =-0.114E-01 gamma = 0.94511 trial = 0.26079 opt step = 0.62545 (harmonic = 0.62545) maximal distance =0.03856313 next E = -678.092495 (d E = -0.03530) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3789109E-01 (-0.2138032E+01) number of electron 559.9999996 magnetization augmentation part 34.7293024 magnetization free energy = -0.668485016916E+03 energy without entropy= -0.668485016916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4463196E-01 (-0.4924659E-01) number of electron 559.9999996 magnetization augmentation part 34.7368793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.668529648880E+03 energy without entropy= -0.668529648880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2573643E-02 (-0.9995378E-03) number of electron 559.9999996 magnetization augmentation part 34.7317062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 1.0493 1.8881 free energy = -0.668527075236E+03 energy without entropy= -0.668527075236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4412053E-03 (-0.7838463E-03) number of electron 559.9999996 magnetization augmentation part 34.7286772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.1076 0.9918 0.9918 free energy = -0.668526634031E+03 energy without entropy= -0.668526634031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1033251E-04 (-0.1521327E-03) number of electron 559.9999996 magnetization augmentation part 34.7300573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.4941 1.0585 1.0585 0.8016 free energy = -0.668526623698E+03 energy without entropy= -0.668526623698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6703819E-04 (-0.2913476E-04) number of electron 559.9999996 magnetization augmentation part 34.7300573 magnetization free energy = -0.668526690737E+03 energy without entropy= -0.668526690737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5750 2 -39.0342 3 -38.3084 4 -38.5806 5 -38.5750 6 -39.0342 7 -38.5806 8 -38.3084 9 -42.5213 10 -42.2862 11 -43.8647 12 -43.2019 13 -43.7176 14 -43.7176 15 -43.2019 16 -43.8647 17 -97.7639 18 -98.1408 19 -98.1835 20 -98.8237 21 -98.1408 22 -97.7639 23 -98.8237 24 -98.1835 25 -97.7021 26 -96.8291 27 -97.3638 28 -96.3996 29 -97.7021 30 -96.8291 31 -96.3996 32 -97.3638 33 -77.4569 34 -78.6452 35 -77.6755 36 -77.7624 37 -77.1223 38 -77.8805 39 -77.2878 40 -77.4665 41 -78.0695 42 -78.5081 43 -78.1928 44 -78.4628 45 -77.5813 46 -77.9326 47 -77.6241 48 -78.1995 49 -79.3289 50 -79.9747 51 -78.7941 52 -78.3987 53 -78.4385 54 -78.2474 55 -77.5050 56 -79.1778 57 -78.5538 58 -78.8026 59 -77.7593 60 -78.6452 61 -77.4569 62 -77.7624 63 -77.6755 64 -77.8805 65 -77.1223 66 -77.4665 67 -77.2878 68 -78.5081 69 -78.0695 70 -78.4628 71 -78.1928 72 -77.9326 73 -77.5812 74 -78.1995 75 -77.6241 76 -79.3289 77 -79.9747 78 -78.3987 79 -78.7941 80 -78.2474 81 -78.4385 82 -79.1777 83 -77.5050 84 -78.8026 85 -78.5538 86 -77.7593 87 -42.1412 88 -43.0791 89 -43.1480 90 -43.8739 91 -42.4241 92 -41.6350 93 -42.2224 94 -41.7639 95 -41.4545 96 -42.1352 97 -41.6717 98 -41.8053 99 -41.1975 100 -42.7413 101 -41.3760 102 -42.3793 103 -42.3418 104 -42.4253 105 -41.8180 106 -42.2756 107 -41.8631 108 -41.4349 109 -42.1412 110 -43.0791 111 -43.1480 112 -43.8740 113 -41.6350 114 -42.4240 115 -41.7640 116 -42.2224 117 -42.1352 118 -41.4545 119 -41.8053 120 -41.6717 121 -42.7412 122 -41.1974 123 -42.3793 124 -41.3760 125 -42.4253 126 -42.3419 127 -42.2757 128 -41.8180 129 -41.8632 130 -41.4349 E-fermi : -3.4142 XC(G=0): -4.1649 alpha+bet : -3.3226 Fermi energy: -3.4142146184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.2632 2.00000 53 -22.2212 2.00000 54 -22.2149 2.00000 55 -22.0925 2.00000 56 -22.0923 2.00000 57 -22.0552 2.00000 58 -22.0544 2.00000 59 -21.9470 2.00000 60 -21.9454 2.00000 61 -21.8805 2.00000 62 -21.8800 2.00000 63 -17.3543 2.00000 64 -17.3536 2.00000 65 -17.0482 2.00000 66 -17.0475 2.00000 67 -16.4625 2.00000 68 -16.4616 2.00000 69 -16.0804 2.00000 70 -16.0803 2.00000 71 -15.3311 2.00000 72 -15.3303 2.00000 73 -15.2198 2.00000 74 -15.2197 2.00000 75 -15.1987 2.00000 76 -15.1977 2.00000 77 -14.9391 2.00000 78 -14.9198 2.00000 79 -14.9048 2.00000 80 -14.8734 2.00000 81 -14.8704 2.00000 82 -14.8430 2.00000 83 -14.8227 2.00000 84 -14.8188 2.00000 85 -14.8002 2.00000 86 -14.7996 2.00000 87 -14.7469 2.00000 88 -14.7384 2.00000 89 -14.6155 2.00000 90 -14.5875 2.00000 91 -14.5532 2.00000 92 -14.5528 2.00000 93 -14.5408 2.00000 94 -14.4986 2.00000 95 -12.9503 2.00000 96 -12.9351 2.00000 97 -12.7167 2.00000 98 -12.7116 2.00000 99 -12.5247 2.00000 100 -12.5025 2.00000 101 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-.168E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39897 7.96113 3.71608 -0.032119 -0.002389 0.013555 5.21919 8.22150 6.12144 0.008139 -0.009840 -0.018744 5.50774 12.99450 6.18781 0.013322 0.015922 -0.008665 5.56900 2.81028 5.83537 -0.016884 -0.018649 0.008676 0.00263 0.06667 6.24464 0.032119 0.002389 -0.013555 3.18241 -0.19370 3.83929 -0.008139 0.009840 0.018744 2.83261 5.21752 4.12536 0.016884 0.018649 -0.008676 2.89386 11.08890 3.77292 -0.013322 -0.015922 0.008665 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.04700 4.26317 0.81032 -0.271165 0.050193 0.147132 1.68011 13.01032 8.51907 0.087713 -0.104159 -0.040833 5.83314 0.39060 1.74556 -0.055642 -0.113765 -0.012633 2.56846 7.63720 8.21516 0.055642 0.113765 0.012633 6.72149 11.07308 1.44166 -0.087713 0.104159 0.040833 6.35460 3.76463 9.15041 0.271165 -0.050193 -0.147132 8.42442 13.47487 7.94826 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-0.004103 0.011334 ----------------------------------------------------------------------------------- total drift: -0.000011 0.000074 -0.000198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0920627390 eV energy without entropy= -678.0920627390 energy(sigma->0) = -678.09206274 d Force = 0.1096284E-01[-0.207E-02, 0.240E-01] d Energy = 0.1154481E-01-0.582E-03 d Force =-0.6167041E+02[-0.616E+02,-0.617E+02] d Ewald =-0.6167044E+02 0.304E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2573546E-02 (-0.1507224E+01) number of electron 560.0000016 magnetization augmentation part 34.7319365 magnetization free energy = -0.668524050153E+03 energy without entropy= -0.668524050153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3020803E-01 (-0.3296732E-01) number of electron 560.0000015 magnetization augmentation part 34.7339350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.668554258184E+03 energy without entropy= -0.668554258184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1488189E-02 (-0.6060099E-03) number of electron 560.0000015 magnetization augmentation part 34.7318376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.0296 1.8382 free energy = -0.668552769996E+03 energy without entropy= -0.668552769996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3177516E-03 (-0.5020363E-03) number of electron 560.0000015 magnetization augmentation part 34.7310089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.0525 0.9456 0.9456 free energy = -0.668552452244E+03 energy without entropy= -0.668552452244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3092944E-04 (-0.9229984E-04) number of electron 560.0000015 magnetization augmentation part 34.7310089 magnetization free energy = -0.668552483173E+03 energy without entropy= -0.668552483173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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------------------------------------------------------------------------------------- Total -0.08871 5.63363 -2.72328 3.49786 2.44874 1.86340 in kB -0.04008 2.54560 -1.23053 1.58053 1.10648 0.84199 external pressure = 0.42 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 ----------------------------------------------------------------------------------------------- 0.454E+02 -.678E+01 0.288E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1228617010 eV energy without entropy= -678.1228617010 energy(sigma->0) = -678.12286170 d Force = 0.3059505E-01[ 0.241E-01, 0.370E-01] d Energy = 0.3079896E-01-0.204E-03 d Force =-0.5674123E+02[-0.567E+02,-0.568E+02] d Ewald =-0.5674118E+02-0.520E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030799 1 .order -0.030595 -0.037046 -0.024144 (g-gl).g = 0.107E+00 g.g = 0.116E+00 gl.gl = 0.124E+00 g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho =-0.569E-02 gamma = 0.86453 trial = 0.33373 opt step = 0.95829 (harmonic = 0.95829) maximal distance =0.05016956 next E = -678.145251 (d E = -0.05319) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8935610E-01 (-0.5269099E+01) number of electron 560.0000011 magnetization augmentation part 34.7347802 magnetization free energy = -0.668463096147E+03 energy without entropy= -0.668463096147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1069849E+00 (-0.1166143E+00) number of electron 560.0000010 magnetization augmentation part 34.7415781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 0.9248 free energy = -0.668570081053E+03 energy without entropy= -0.668570081053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5406076E-02 (-0.2158599E-02) number of electron 560.0000010 magnetization augmentation part 34.7348398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 1.0293 1.8216 free energy = -0.668564674978E+03 energy without entropy= -0.668564674978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1312173E-02 (-0.1802310E-02) number of electron 560.0000011 magnetization augmentation part 34.7317859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.0353 0.9497 0.9497 free energy = -0.668563362805E+03 energy without entropy= -0.668563362805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1627309E-04 (-0.3300742E-03) number of electron 560.0000010 magnetization augmentation part 34.7326496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.3708 1.0427 1.0427 0.8400 free energy = -0.668563379078E+03 energy without entropy= -0.668563379078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1217137E-03 (-0.7456317E-04) number of electron 560.0000010 magnetization augmentation part 34.7323265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 2.4104 1.0031 1.0031 1.0240 1.0240 free energy = -0.668563500791E+03 energy without entropy= -0.668563500791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3890989E-04 (-0.5278112E-05) number of electron 560.0000010 magnetization augmentation part 34.7323265 magnetization free energy = -0.668563539701E+03 energy without entropy= -0.668563539701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5913 2 -39.0241 3 -38.2985 4 -38.5815 5 -38.5913 6 -39.0241 7 -38.5815 8 -38.2985 9 -42.5057 10 -42.2549 11 -43.8280 12 -43.2167 13 -43.6853 14 -43.6853 15 -43.2167 16 -43.8280 17 -97.7644 18 -98.1557 19 -98.1636 20 -98.8252 21 -98.1557 22 -97.7644 23 -98.8252 24 -98.1636 25 -97.7025 26 -96.8032 27 -97.3652 28 -96.4240 29 -97.7025 30 -96.8032 31 -96.4240 32 -97.3652 33 -77.4211 34 -78.6840 35 -77.6681 36 -77.7849 37 -77.0625 38 -77.9110 39 -77.3540 40 -77.4768 41 -78.0266 42 -78.4669 43 -78.1606 44 -78.4755 45 -77.5940 46 -77.9202 47 -77.6530 48 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----------------------------------------------------------------------------------------------- 0.198E-05 0.851E-04 -.112E-03 -.853E-12 0.924E-13 0.672E-11 -.888E-15 -.604E-13 0.115E-13 -.101E-05 -.723E-06 0.578E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40169 7.95087 3.71802 -0.036716 0.029710 0.035597 5.22056 8.22142 6.11049 0.012695 0.000670 0.003191 5.51533 13.00644 6.18397 -0.017052 0.001524 -0.009169 5.56665 2.80629 5.84485 -0.020452 -0.014685 -0.001399 -0.00009 0.07693 6.24271 0.036716 -0.029710 -0.035597 3.18104 -0.19362 3.85023 -0.012695 -0.000670 -0.003191 2.83495 5.22151 4.11587 0.020452 0.014685 0.001399 2.88627 11.07696 3.77676 0.017052 -0.001524 0.009169 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.05018 4.27122 0.81729 -0.275664 0.000944 0.126972 1.67951 13.01571 8.51634 0.074461 -0.092101 0.010793 5.83449 0.38487 1.76094 -0.043193 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0.024133 -0.000672 7.22813 3.09212 3.04619 0.171366 -0.079760 0.289404 7.13682 13.04223 3.10016 -0.116326 -0.022464 -0.237668 5.68450 -0.05866 6.27605 -0.021084 0.003988 0.087536 4.30185 0.09084 6.94687 -0.114035 0.052158 -0.009066 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000084 -0.000106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1434208948 eV energy without entropy= -678.1434208948 energy(sigma->0) = -678.14342089 d Force = 0.2067233E-01[-0.384E-02, 0.452E-01] d Energy = 0.2055919E-01 0.113E-03 d Force =-0.1058895E+03[-0.106E+03,-0.106E+03] d Ewald =-0.1058891E+03-0.448E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5544435E-02 (-0.6898520E+00) number of electron 560.0000010 magnetization augmentation part 34.7349067 magnetization free energy = -0.668569045227E+03 energy without entropy= -0.668569045227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1371029E-01 (-0.1494620E-01) number of electron 560.0000010 magnetization augmentation part 34.7344135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 0.9302 free energy = -0.668582755519E+03 energy without entropy= -0.668582755519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6704664E-03 (-0.2690511E-03) number of electron 560.0000010 magnetization augmentation part 34.7340204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 1.0138 1.9652 free energy = -0.668582085053E+03 energy without entropy= -0.668582085053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1191814E-03 (-0.2559692E-03) number of electron 560.0000010 magnetization augmentation part 34.7342855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.1639 0.9085 0.9085 free energy = -0.668581965871E+03 energy without entropy= -0.668581965871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1460996E-04 (-0.4730401E-04) number of electron 560.0000010 magnetization augmentation part 34.7342855 magnetization free energy = -0.668581980481E+03 energy without entropy= -0.668581980481E+03 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-.204E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40212 7.94866 3.71865 -0.035715 0.043143 0.037858 5.22094 8.22141 6.10799 0.011649 0.004717 0.007662 5.51699 13.00921 6.18303 -0.026122 -0.008614 -0.012460 5.56600 2.80529 5.84703 -0.024024 -0.011457 -0.006464 -0.00052 0.07914 6.24207 0.035715 -0.043143 -0.037858 3.18066 -0.19361 3.85274 -0.011649 -0.004717 -0.007662 2.83560 5.22251 4.11369 0.024024 0.011457 0.006464 2.88461 11.07419 3.77770 0.026122 0.008614 0.012460 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 2.04944 4.27308 0.81959 -0.261161 -0.014799 0.120890 1.67977 13.01646 8.51577 0.068810 -0.075285 0.019562 5.83457 0.38305 1.76428 -0.037285 -0.087219 -0.044307 2.56703 7.64475 8.19644 0.037285 0.087219 0.044307 6.72183 11.06694 1.44496 -0.068810 0.075285 -0.019562 6.35216 3.75472 9.14114 0.261161 0.014799 -0.120890 8.42278 13.48669 7.94468 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0.044367 -0.004170 ----------------------------------------------------------------------------------- total drift: 0.000018 0.000078 -0.000083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1650046863 eV energy without entropy= -678.1650046863 energy(sigma->0) = -678.16500469 d Force = 0.2140790E-01[ 0.194E-01, 0.234E-01] d Energy = 0.2158379E-01-0.176E-03 d Force =-0.3982126E+02[-0.398E+02,-0.398E+02] d Ewald =-0.3982123E+02-0.303E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021584 1 .order -0.021408 -0.023418 -0.019398 (g-gl).g = 0.230E+00 g.g = 0.223E+00 gl.gl = 0.116E+00 g(Force) = 0.223E+00 g(Stress)= 0.000E+00 ortho =-0.615E-02 gamma = 1.98775 trial = 0.11127 opt step = 0.44506 (harmonic = 0.64815) maximal distance =0.04856755 next E = -678.211629 (d E = -0.06821) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8691744E-01 (-0.6191730E+01) number of electron 560.0000008 magnetization augmentation part 34.7415404 magnetization free energy = -0.668495048432E+03 energy without entropy= -0.668495048432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1256459E+00 (-0.1366606E+00) number of electron 560.0000008 magnetization augmentation part 34.7449386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.668620694286E+03 energy without entropy= -0.668620694286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6293465E-02 (-0.2462150E-02) number of electron 560.0000008 magnetization augmentation part 34.7388450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0099 1.9672 free energy = -0.668614400821E+03 energy without entropy= -0.668614400821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1609093E-02 (-0.2341939E-02) number of electron 560.0000008 magnetization augmentation part 34.7367717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.1535 0.9094 0.9094 free energy = -0.668612791728E+03 energy without entropy= -0.668612791728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6023134E-04 (-0.4251634E-03) number of electron 560.0000008 magnetization augmentation part 34.7374493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 2.3726 0.8482 1.0196 1.0196 free energy = -0.668612731497E+03 energy without entropy= -0.668612731497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4346861E-04 (-0.1323885E-03) number of electron 560.0000008 magnetization augmentation part 34.7370980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.4267 1.0379 1.0379 0.9604 0.9604 free energy = -0.668612774965E+03 energy without entropy= -0.668612774965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1646817E-04 (-0.8452851E-05) number of electron 560.0000008 magnetization augmentation part 34.7370980 magnetization free energy = -0.668612791434E+03 energy without entropy= -0.668612791434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5975 2 -39.0117 3 -38.2845 4 -38.5678 5 -38.5975 6 -39.0117 7 -38.5678 8 -38.2845 9 -42.4713 10 -42.2772 11 -43.7667 12 -43.2632 13 -43.6609 14 -43.6609 15 -43.2632 16 -43.7667 17 -97.7814 18 -98.1759 19 -98.1424 20 -98.8015 21 -98.1759 22 -97.7814 23 -98.8015 24 -98.1425 25 -97.6952 26 -96.8073 27 -97.3547 28 -96.4373 29 -97.6952 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2.48360 1.75663 0.68283 -0.006793 0.026399 -0.042952 1.65291 13.61829 0.90452 -0.051284 -0.063301 0.117026 7.72975 1.87559 3.89854 0.035180 0.038562 -0.010954 7.46852 14.09830 4.18638 0.036237 0.020122 0.021316 7.23523 3.08215 3.05242 0.059376 -0.036541 0.120759 7.14913 13.03720 3.10008 -0.097129 -0.030822 -0.172393 5.67913 -0.05236 6.29249 0.005492 0.012887 0.042034 4.28543 0.09916 6.94166 -0.022523 0.019324 0.012171 ----------------------------------------------------------------------------------- total drift: 0.000049 0.000059 -0.000001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2052974572 eV energy without entropy= -678.2052974572 energy(sigma->0) = -678.20529746 d Force = 0.4018991E-01[ 0.222E-01, 0.582E-01] d Energy = 0.4029277E-01-0.103E-03 d Force =-0.1191299E+03[-0.119E+03,-0.119E+03] d Ewald =-0.1191289E+03-0.102E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5525027E+00 (-0.2470322E+02) number of electron 560.0000062 magnetization augmentation part 34.7537508 magnetization free energy = -0.668060272246E+03 energy without entropy= -0.668060272246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5384528E+00 (-0.5871502E+00) number of electron 560.0000062 magnetization augmentation part 34.7753404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 free energy = -0.668598725036E+03 energy without entropy= -0.668598725036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2755127E-01 (-0.1090023E-01) number of electron 560.0000062 magnetization augmentation part 34.7486872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 1.0095 1.8922 free energy = -0.668571173767E+03 energy without entropy= -0.668571173767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7858249E-02 (-0.1009843E-01) number of electron 560.0000062 magnetization augmentation part 34.7353894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.1198 0.9019 0.9019 free energy = -0.668563315518E+03 energy without entropy= -0.668563315518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5331224E-03 (-0.1726047E-02) number of electron 560.0000062 magnetization augmentation part 34.7389946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.3657 1.0152 1.0152 0.8487 free energy = -0.668562782396E+03 energy without entropy= -0.668562782396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1235924E-03 (-0.6485393E-03) number of electron 560.0000062 magnetization augmentation part 34.7388544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 2.4154 1.0317 1.0317 0.9561 0.9561 free energy = -0.668562905988E+03 energy without entropy= -0.668562905988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8890158E-05 (-0.4947378E-04) number of electron 560.0000062 magnetization augmentation part 34.7388544 magnetization free energy = -0.668562914878E+03 energy without entropy= -0.668562914878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6067 2 -38.9939 3 -38.2631 4 -38.5473 5 -38.6067 6 -38.9939 7 -38.5473 8 -38.2631 9 -42.4142 10 -42.3124 11 -43.6731 12 -43.3340 13 -43.6254 14 -43.6254 15 -43.3340 16 -43.6731 17 -97.8083 18 -98.2050 19 -98.1127 20 -98.7658 21 -98.2050 22 -97.8083 23 -98.7658 24 -98.1127 25 -97.6841 26 -96.8169 27 -97.3370 28 -96.4577 29 -97.6841 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2.48374 1.76411 0.67826 0.127018 -0.028416 -0.020253 1.64193 13.61699 0.95930 -0.165341 -0.076097 0.147817 7.74469 1.86292 3.90338 0.021013 0.071501 -0.024742 7.48262 14.09316 4.18038 0.041822 0.009456 0.054265 7.24588 3.06719 3.06176 -0.109263 0.031437 -0.144094 7.16761 13.02966 3.09994 -0.066364 -0.044844 -0.071769 5.67108 -0.04292 6.31714 0.037663 0.023718 -0.010584 4.26080 0.11164 6.93385 0.121267 -0.034033 0.050199 ----------------------------------------------------------------------------------- total drift: -0.000018 0.000007 0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.1741694379 eV energy without entropy= -678.1741694379 energy(sigma->0) = -678.17416944 d Force =-0.3240440E-01[-0.109E+00, 0.444E-01] d Energy =-0.3112802E-01-0.128E-02 d Force =-0.2368064E+03[-0.236E+03,-0.238E+03] d Ewald =-0.2367956E+03-0.107E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1938385E+00 (-0.1249578E+02) number of electron 559.9999995 magnetization augmentation part 34.7438894 magnetization free energy = -0.668369067482E+03 energy without entropy= -0.668369067482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2627515E+00 (-0.2843773E+00) number of electron 559.9999995 magnetization augmentation part 34.7619747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 0.9002 free energy = -0.668631818963E+03 energy without entropy= -0.668631818963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1394560E-01 (-0.5224162E-02) number of electron 559.9999995 magnetization augmentation part 34.7461368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0087 1.8973 free energy = -0.668617873367E+03 energy without entropy= -0.668617873367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3586847E-02 (-0.5136395E-02) number of electron 559.9999995 magnetization augmentation part 34.7349781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.1180 0.9199 0.9199 free energy = -0.668614286520E+03 energy without entropy= -0.668614286520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2053068E-03 (-0.9308080E-03) number of electron 559.9999995 magnetization augmentation part 34.7370216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.4010 1.0342 1.0342 0.8483 free energy = -0.668614081213E+03 energy without entropy= -0.668614081213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6832318E-04 (-0.2716584E-03) number of electron 559.9999995 magnetization augmentation part 34.7386019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 2.4457 1.0067 1.0067 1.0006 1.0006 free energy = -0.668614149536E+03 energy without entropy= -0.668614149536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1768769E-04 (-0.1720278E-04) number of electron 559.9999995 magnetization augmentation part 34.7386019 magnetization free energy = -0.668614131848E+03 energy without entropy= -0.668614131848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6001 2 -39.0030 3 -38.2738 4 -38.5564 5 -38.6001 6 -39.0030 7 -38.5564 8 -38.2738 9 -42.4552 10 -42.2881 11 -43.7343 12 -43.2878 13 -43.6477 14 -43.6477 15 -43.2878 16 -43.7343 17 -97.7930 18 -98.1823 19 -98.1361 20 -98.7863 21 -98.1823 22 -97.7930 23 -98.7863 24 -98.1361 25 -97.6894 26 -96.8110 27 -97.3478 28 -96.4389 29 -97.6894 30 -96.8110 31 -96.4389 32 -97.3478 33 -77.4035 34 -78.6571 35 -77.7715 36 -77.7838 37 -77.1445 38 -77.9109 39 -77.3130 40 -77.5060 41 -77.9850 42 -78.4406 43 -78.2264 44 -78.4310 45 -77.5646 46 -77.9897 47 -77.5767 48 -78.1210 49 -79.3042 50 -80.0670 51 -78.6304 52 -78.3415 53 -78.4376 54 -78.2645 55 -77.6328 56 -79.2125 57 -78.6568 58 -78.7882 59 -77.7084 60 -78.6571 61 -77.4035 62 -77.7838 63 -77.7715 64 -77.9109 65 -77.1445 66 -77.5060 67 -77.3130 68 -78.4406 69 -77.9850 70 -78.4310 71 -78.2264 72 -77.9897 73 -77.5646 74 -78.1210 75 -77.5767 76 -79.3042 77 -80.0670 78 -78.3415 79 -78.6304 80 -78.2645 81 -78.4376 82 -79.2125 83 -77.6328 84 -78.7882 85 -78.6568 86 -77.7084 87 -42.1856 88 -43.0724 89 -43.2998 90 -43.9469 91 -42.2450 92 -41.4715 93 -41.8072 94 -41.6184 95 -41.4479 96 -42.1680 97 -41.6968 98 -41.7901 99 -41.2403 100 -42.7799 101 -41.4450 102 -42.4037 103 -42.4090 104 -42.4361 105 -42.0649 106 -42.2143 107 -41.8407 108 -41.3828 109 -42.1857 110 -43.0724 111 -43.2998 112 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2.00000 230 -5.3748 2.00000 231 -5.2914 2.00000 232 -5.2446 2.00000 233 -5.2124 2.00000 234 -5.2069 2.00000 235 -5.1616 2.00000 236 -5.1072 2.00000 237 -5.0909 2.00000 238 -5.0588 2.00000 239 -4.9973 2.00000 240 -4.9940 2.00000 241 -4.9586 2.00000 242 -4.9527 2.00000 243 -4.8296 2.00000 244 -4.7960 2.00000 245 -4.7520 2.00000 246 -4.7492 2.00000 247 -4.7060 2.00000 248 -4.6894 2.00000 249 -4.6112 2.00000 250 -4.5958 2.00000 251 -4.5823 2.00000 252 -4.5725 2.00000 253 -4.4937 2.00000 254 -4.4778 2.00000 255 -4.4644 2.00000 256 -4.4475 2.00000 257 -4.4171 2.00000 258 -4.3898 2.00000 259 -4.2974 2.00000 260 -4.2736 2.00000 261 -4.2475 2.00000 262 -4.2370 2.00000 263 -4.2316 2.00000 264 -4.2162 2.00000 265 -4.1827 2.00000 266 -4.1633 2.00000 267 -4.1423 2.00000 268 -4.1265 2.00000 269 -4.1088 2.00000 270 -4.1054 2.00000 271 -4.0834 2.00000 272 -4.0640 2.00000 273 -4.0542 2.00000 274 -4.0178 2.00000 275 -4.0016 2.00000 276 -3.9950 2.00000 277 -3.9746 2.00000 278 -3.9605 2.00000 279 -3.6992 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6.15587 6.06079 -0.030059 -0.047747 0.014771 1.24713 11.04838 6.86069 0.089421 0.035083 0.143006 1.16329 4.94997 6.90561 -0.009153 0.017107 -0.044643 2.72480 8.07743 3.66111 -0.016293 -0.016835 -0.023866 4.12329 7.92503 3.02132 -0.019672 -0.004285 -0.022554 8.41098 -0.07413 1.59090 0.103900 -0.013199 0.042880 7.63592 -1.23578 0.84768 0.011566 -0.102941 0.015135 5.87760 1.39248 9.43899 0.170930 -0.142373 0.040663 5.47100 1.71577 10.94271 0.010629 -0.042754 -0.031870 1.66371 2.59482 4.96079 -0.129350 0.147576 -0.110477 1.40700 13.69550 4.74268 -0.084298 -0.131770 -0.165756 0.80385 2.26156 3.67866 0.039979 0.146454 0.061719 0.82368 13.69205 3.19687 0.013461 -0.209400 0.136927 5.00017 6.73312 0.36340 0.063454 0.000834 0.084768 6.33687 8.72110 0.12947 -0.001799 0.023751 -0.060928 6.53148 6.65008 0.62719 -0.000595 -0.012069 -0.045534 7.79488 9.29095 0.38772 0.081470 -0.060841 -0.041376 0.94184 2.03401 0.77539 0.004668 -0.055072 -0.081326 0.21142 13.09586 1.13859 0.079289 0.043516 0.041909 2.48364 1.75879 0.68151 0.034966 0.010445 -0.035574 1.64974 13.61792 0.92035 -0.076465 -0.069049 0.124600 7.73406 1.87193 3.89994 0.030059 0.047747 -0.014771 7.47259 14.09681 4.18464 0.036671 0.019407 0.031701 7.23831 3.07783 3.05512 0.009153 -0.017107 0.044643 7.15447 13.03502 3.10004 -0.089421 -0.035083 -0.143006 5.67681 -0.04963 6.29961 0.016293 0.016835 0.023866 4.27831 0.10277 6.93940 0.019672 0.004285 0.022554 ----------------------------------------------------------------------------------- total drift: 0.000016 0.000063 0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2121179474 eV energy without entropy= -678.2121179474 energy(sigma->0) = -678.21211795 d Force = 0.3815066E-01[-0.133E-02, 0.776E-01] d Energy = 0.3794851E-01 0.202E-03 d Force = 0.1681756E+03[ 0.169E+03, 0.168E+03] d Ewald = 0.1681716E+03 0.403E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9720771E-03 (-0.1120101E+01) number of electron 560.0000011 magnetization augmentation part 34.7442242 magnetization free energy = -0.668615121613E+03 energy without entropy= -0.668615121613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2277442E-01 (-0.2476369E-01) number of electron 560.0000011 magnetization augmentation part 34.7450203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 0.9776 free energy = -0.668637896031E+03 energy without entropy= -0.668637896031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1260974E-02 (-0.4491629E-03) number of electron 560.0000011 magnetization augmentation part 34.7433038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 1.0586 1.7908 free energy = -0.668636635058E+03 energy without entropy= -0.668636635058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2178162E-03 (-0.3261199E-03) number of electron 560.0000011 magnetization augmentation part 34.7434784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.0261 1.0151 1.0151 free energy = -0.668636417241E+03 energy without entropy= -0.668636417241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1372360E-04 (-0.6018120E-04) number of electron 560.0000011 magnetization augmentation part 34.7434784 magnetization free energy = -0.668636430965E+03 energy without entropy= -0.668636430965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6079 2 -39.0106 3 -38.2751 4 -38.5639 5 -38.6079 6 -39.0106 7 -38.5639 8 -38.2751 9 -42.4638 10 -42.3035 11 -43.7265 12 -43.2789 13 -43.6474 14 -43.6474 15 -43.2789 16 -43.7265 17 -97.7959 18 -98.1968 19 -98.1339 20 -98.7838 21 -98.1968 22 -97.7959 23 -98.7838 24 -98.1339 25 -97.6919 26 -96.8114 27 -97.3415 28 -96.4431 29 -97.6919 30 -96.8114 31 -96.4431 32 -97.3415 33 -77.3956 34 -78.6379 35 -77.7652 36 -77.7990 37 -77.1235 38 -77.9235 39 -77.3311 40 -77.5300 41 -78.0020 42 -78.4470 43 -78.2082 44 -78.4185 45 -77.5827 46 -77.9973 47 -77.5870 48 -78.1360 49 -79.2920 50 -80.0668 51 -78.6208 52 -78.3583 53 -78.4360 54 -78.2671 55 -77.6394 56 -79.2195 57 -78.6600 58 -78.7963 59 -77.7042 60 -78.6379 61 -77.3956 62 -77.7990 63 -77.7652 64 -77.9235 65 -77.1235 66 -77.5300 67 -77.3311 68 -78.4470 69 -78.0020 70 -78.4185 71 -78.2082 72 -77.9973 73 -77.5827 74 -78.1360 75 -77.5870 76 -79.2920 77 -80.0668 78 -78.3583 79 -78.6208 80 -78.2671 81 -78.4360 82 -79.2195 83 -77.6394 84 -78.7963 85 -78.6600 86 -77.7042 87 -42.1495 88 -43.0475 89 -43.2647 90 -43.9618 91 -42.2900 92 -41.5125 93 -41.8114 94 -41.6521 95 -41.4493 96 -42.1696 97 -41.6774 98 -41.8121 99 -41.2379 100 -42.7901 101 -41.4595 102 -42.4370 103 -42.4204 104 -42.4503 105 -42.0392 106 -42.2382 107 -41.8430 108 -41.3712 109 -42.1496 110 -43.0475 111 -43.2647 112 -43.9619 113 -41.5126 114 -42.2901 115 -41.6521 116 -41.8115 117 -42.1696 118 -41.4494 119 -41.8120 120 -41.6773 121 -42.7901 122 -41.2379 123 -42.4371 124 -41.4594 125 -42.4503 126 -42.4204 127 -42.2382 128 -42.0393 129 -41.8429 130 -41.3712 E-fermi : -3.4337 XC(G=0): -4.1665 alpha+bet : -3.3226 Fermi energy: -3.4337154111 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7391 2.00000 2 -31.7391 2.00000 3 -31.3419 2.00000 4 -31.3419 2.00000 5 -31.3130 2.00000 6 -31.3064 2.00000 7 -31.0058 2.00000 8 -31.0007 2.00000 9 -27.2319 2.00000 10 -27.2310 2.00000 11 -26.6296 2.00000 12 -26.6275 2.00000 13 -26.5566 2.00000 14 -26.5561 2.00000 15 -26.2177 2.00000 16 -26.2158 2.00000 17 -24.6868 2.00000 18 -24.6868 2.00000 19 -23.8893 2.00000 20 -23.8892 2.00000 21 -23.8492 2.00000 22 -23.8491 2.00000 23 -23.5679 2.00000 24 -23.5305 2.00000 25 -23.4433 2.00000 26 -23.3882 2.00000 27 -23.2822 2.00000 28 -23.2775 2.00000 29 -23.1984 2.00000 30 -23.1783 2.00000 31 -23.1726 2.00000 32 -23.1674 2.00000 33 -23.0105 2.00000 34 -23.0044 2.00000 35 -22.9544 2.00000 36 -22.9540 2.00000 37 -22.7602 2.00000 38 -22.7600 2.00000 39 -22.7046 2.00000 40 -22.7018 2.00000 41 -22.6766 2.00000 42 -22.6699 2.00000 43 -22.4790 2.00000 44 -22.4770 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----------------------------------------------------------------------------------------------- 0.135E-04 0.490E-04 0.233E-04 0.284E-12 -.604E-13 0.696E-12 0.266E-14 -.586E-13 0.879E-13 0.156E-05 0.280E-05 -.276E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40435 7.93634 3.72289 -0.035290 0.087680 0.046831 5.22329 8.22152 6.09332 0.009032 0.023773 0.033250 5.52625 13.02545 6.17717 -0.070934 -0.029565 -0.023087 5.56167 2.79932 5.85985 -0.043832 0.000922 -0.024872 -0.00275 0.09146 6.23783 0.035290 -0.087680 -0.046831 3.17831 -0.19372 3.86741 -0.009032 -0.023773 -0.033250 2.83993 5.22848 4.10087 0.043832 -0.000922 0.024872 2.87535 11.05795 3.78356 0.070934 0.029565 0.023087 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 2.04296 4.28333 0.83432 -0.146444 -0.104358 0.079071 1.68192 13.02099 8.51297 0.056181 0.014594 0.068485 5.83487 0.37170 1.78365 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10.88740 5.90220 -0.037517 -0.109121 0.022513 7.30776 4.99546 5.70637 -0.007588 0.162480 0.023551 1.52985 14.51360 9.83293 0.018633 -0.034633 -0.163467 2.54737 0.92931 9.88529 -0.073011 0.004578 -0.050581 7.63388 10.18963 8.69579 -0.013316 0.104428 -0.104111 6.63795 5.68397 9.63253 0.053942 0.142324 -0.000141 0.81035 10.93808 5.98093 0.082271 -0.036568 0.048242 0.71270 5.17780 6.05589 -0.088737 0.008243 -0.055857 3.22814 8.28390 2.84290 0.033579 -0.016505 -0.042995 3.91421 3.82075 1.36097 0.048897 0.006999 0.086788 3.79636 12.58863 1.22662 -0.125776 0.030283 -0.003773 -0.00727 4.06442 1.31933 -0.062524 -0.148026 -0.073381 8.62039 11.64380 1.46604 -0.151146 -0.032945 0.021963 1.33026 5.89094 1.94677 -0.107489 0.138061 0.107377 1.34289 10.94863 1.66505 -0.005249 0.004315 -0.077359 8.56463 6.30319 1.28614 0.116494 0.079175 0.025577 9.15635 9.26972 1.49555 -0.015001 0.038340 0.029143 3.94393 1.36858 1.66463 -0.113449 0.061261 -0.044791 4.69173 14.85033 1.51230 -0.002000 0.016230 -0.098259 5.98412 2.53103 1.78523 0.056171 -0.012224 0.056335 6.15967 12.93872 1.65567 0.268224 -0.075309 0.062667 9.08481 5.29120 3.41217 0.096992 0.087935 -0.000824 9.39223 10.58078 3.52442 -0.047017 -0.045259 -0.037496 4.29351 2.87190 3.55515 0.008639 0.077250 0.018414 4.51895 13.38502 3.43027 -0.065839 -0.071110 0.002043 7.59119 -0.28914 1.05570 -0.081734 0.123343 0.026521 5.49826 2.07831 10.04729 0.014843 -0.134415 0.087869 1.09384 3.03234 4.25435 0.007588 -0.162480 -0.023551 0.88947 13.19600 4.05853 0.037517 0.109121 -0.022513 5.85423 7.09849 0.07543 0.073011 -0.004578 0.050581 6.87175 9.56980 0.12779 -0.018633 0.034633 0.163467 1.76365 2.34383 0.32819 -0.053942 -0.142324 0.000141 0.76772 13.89377 1.26494 0.013316 -0.104428 0.104111 7.68890 2.85000 3.90484 0.088737 -0.008243 0.055857 7.59125 13.14532 3.97979 -0.082271 0.036568 -0.048242 5.17346 -0.25610 7.11783 -0.033579 0.016505 0.042995 -0.01052 8.10369 8.36776 -0.029857 0.039433 0.006391 0.77048 9.27013 9.10490 -0.015414 0.059494 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-0.013627 -0.029878 4.12821 7.92239 3.02271 -0.034162 0.000982 -0.028723 8.41212 -0.07589 1.59296 0.029857 -0.039433 -0.006391 7.63112 -1.24233 0.85582 0.015414 -0.059494 0.026834 5.88755 1.39305 9.44983 0.098567 -0.025237 0.145405 5.47435 1.72867 10.95209 0.009194 -0.070607 0.023858 1.66476 2.59508 4.96085 -0.079238 0.105453 -0.044943 1.40570 13.69327 4.73761 -0.004426 -0.042808 -0.088056 0.80517 2.26346 3.68092 0.023699 0.085796 0.018606 0.82788 13.68258 3.19035 0.013023 -0.125290 0.021169 5.00003 6.73025 0.36795 0.066821 0.004759 0.082315 6.33850 8.71693 0.12949 -0.016718 0.028806 -0.060993 6.53144 6.64918 0.62530 0.038587 -0.046405 -0.011912 7.79647 9.28590 0.38989 0.015597 -0.026810 -0.057736 0.94375 2.03904 0.77098 0.001608 -0.071584 -0.078998 0.20846 13.08985 1.14615 0.076680 0.030301 0.040536 2.48403 1.76045 0.68018 0.091420 -0.038000 -0.007840 1.64665 13.61692 0.93305 -0.053221 -0.087822 0.110590 7.73749 1.86979 3.90079 0.030692 0.020043 -0.016799 7.47591 14.09595 4.18373 0.033376 0.040820 0.038050 7.24062 3.07453 3.05753 -0.032036 0.000085 -0.024218 7.15738 13.03309 3.09851 -0.053860 -0.024547 -0.061727 5.67530 -0.04749 6.30499 0.012825 0.013627 0.029878 4.27339 0.10541 6.93801 0.034162 -0.000982 0.028723 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000052 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2402444924 eV energy without entropy= -678.2402444924 energy(sigma->0) = -678.24024449 d Force = 0.2847212E-01[ 0.218E-01, 0.351E-01] d Energy = 0.2812654E-01 0.346E-03 d Force =-0.4934271E+02[-0.493E+02,-0.494E+02] d Ewald =-0.4934265E+02-0.659E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028127 1 .order -0.028472 -0.035135 -0.021810 (g-gl).g = 0.143E+00 g.g = 0.160E+00 gl.gl = 0.223E+00 g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho = 0.280E-02 gamma = 0.64143 trial = 0.21661 opt step = 0.57115 (harmonic = 0.57115) maximal distance =0.04251905 next E = -678.258439 (d E = -0.04632) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4991910E-01 (-0.3003814E+01) number of electron 560.0000068 magnetization augmentation part 34.7517705 magnetization free energy = -0.668586498140E+03 energy without entropy= -0.668586498140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6198764E-01 (-0.6725323E-01) number of electron 560.0000068 magnetization augmentation part 34.7543205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 0.9772 free energy = -0.668648485777E+03 energy without entropy= -0.668648485777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3304327E-02 (-0.1252150E-02) number of electron 560.0000068 magnetization augmentation part 34.7502072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 1.0552 1.7907 free energy = -0.668645181451E+03 energy without entropy= -0.668645181451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6589332E-03 (-0.8881115E-03) number of electron 560.0000068 magnetization augmentation part 34.7499687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.0132 0.9993 0.9993 free energy = -0.668644522517E+03 energy without entropy= -0.668644522517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3052250E-04 (-0.1651414E-03) number of electron 560.0000068 magnetization augmentation part 34.7500270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.4008 1.0746 1.0746 0.8137 free energy = -0.668644553040E+03 energy without entropy= -0.668644553040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6507062E-04 (-0.2943949E-04) number of electron 560.0000068 magnetization augmentation part 34.7500270 magnetization free energy = -0.668644618110E+03 energy without entropy= -0.668644618110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6232 2 -39.0220 3 -38.2717 4 -38.5751 5 -38.6232 6 -39.0220 7 -38.5751 8 -38.2717 9 -42.4752 10 -42.3356 11 -43.7108 12 -43.2655 13 -43.6453 14 -43.6453 15 -43.2655 16 -43.7108 17 -97.8021 18 -98.2220 19 -98.1318 20 -98.7780 21 -98.2220 22 -97.8021 23 -98.7780 24 -98.1319 25 -97.6949 26 -96.8141 27 -97.3292 28 -96.4493 29 -97.6949 30 -96.8141 31 -96.4493 32 -97.3292 33 -77.3844 34 -78.6040 35 -77.7568 36 -77.8267 37 -77.0930 38 -77.9452 39 -77.3618 40 -77.5694 41 -78.0256 42 -78.4559 43 -78.1824 44 -78.3971 45 -77.6123 46 -78.0091 47 -77.6043 48 -78.1563 49 -79.2739 50 -80.0633 51 -78.6018 52 -78.3853 53 -78.4322 54 -78.2700 55 -77.6590 56 -79.2310 57 -78.6661 58 -78.8108 59 -77.6945 60 -78.6040 61 -77.3844 62 -77.8267 63 -77.7568 64 -77.9452 65 -77.0930 66 -77.5694 67 -77.3618 68 -78.4559 69 -78.0256 70 -78.3971 71 -78.1825 72 -78.0091 73 -77.6122 74 -78.1563 75 -77.6043 76 -79.2739 77 -80.0633 78 -78.3853 79 -78.6018 80 -78.2700 81 -78.4322 82 -79.2310 83 -77.6590 84 -78.8108 85 -78.6661 86 -77.6945 87 -42.0921 88 -43.0084 89 -43.2000 90 -43.9813 91 -42.3581 92 -41.5836 93 -41.8128 94 -41.7096 95 -41.4524 96 -42.1681 97 -41.6490 98 -41.8439 99 -41.2468 100 -42.8044 101 -41.4895 102 -42.4926 103 -42.4374 104 -42.4770 105 -41.9972 106 -42.2784 107 -41.8371 108 -41.3493 109 -42.0922 110 -43.0084 111 -43.2000 112 -43.9813 113 -41.5837 114 -42.3581 115 -41.7096 116 -41.8128 117 -42.1681 118 -41.4525 119 -41.8439 120 -41.6489 121 -42.8044 122 -41.2467 123 -42.4926 124 -41.4895 125 -42.4770 126 -42.4374 127 -42.2785 128 -41.9972 129 -41.8371 130 -41.3493 E-fermi : -3.4256 XC(G=0): -4.1657 alpha+bet : -3.3226 Fermi energy: -3.4255835254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.390E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40466 7.93328 3.72490 -0.037139 0.092819 0.052033 5.22417 8.22183 6.08875 0.012821 0.030206 0.028383 5.52853 13.03061 6.17483 -0.078359 -0.031828 -0.020386 5.55962 2.79729 5.86393 -0.048603 0.001799 -0.030631 -0.00306 0.09452 6.23583 0.037139 -0.092819 -0.052033 3.17743 -0.19403 3.87197 -0.012821 -0.030206 -0.028383 2.84199 5.23051 4.09679 0.048603 -0.001799 0.030631 2.87307 11.05279 3.78589 0.078359 0.031828 0.020386 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 2.03811 4.28566 0.84069 -0.064429 -0.130235 0.052775 1.68343 13.02261 8.51282 0.060850 0.030650 0.080565 5.83474 0.36720 1.78946 0.006764 0.016982 -0.069851 2.56686 7.66060 8.17127 -0.006764 -0.016982 0.069851 6.71817 11.06079 1.44791 -0.060850 -0.030650 -0.080565 6.36349 3.74214 9.12004 0.064429 0.130235 -0.052775 8.41885 13.49764 7.93924 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0.061630 -0.011728 0.040176 ----------------------------------------------------------------------------------- total drift: -0.000005 -0.000002 0.000079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2579161360 eV energy without entropy= -678.2579161360 energy(sigma->0) = -678.25791614 d Force = 0.1724196E-01[-0.121E-02, 0.357E-01] d Energy = 0.1767164E-01-0.430E-03 d Force =-0.8056709E+02[-0.804E+02,-0.807E+02] d Ewald =-0.8056674E+02-0.346E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7426530E-02 (-0.1801158E+01) number of electron 560.0000082 magnetization augmentation part 34.7489043 magnetization free energy = -0.668637126510E+03 energy without entropy= -0.668637126510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3601427E-01 (-0.3886330E-01) number of electron 560.0000082 magnetization augmentation part 34.7530208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.668673140778E+03 energy without entropy= -0.668673140778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1710259E-02 (-0.6680120E-03) number of electron 560.0000082 magnetization augmentation part 34.7504048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 1.0053 1.9472 free energy = -0.668671430519E+03 energy without entropy= -0.668671430519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4075558E-03 (-0.6290744E-03) number of electron 560.0000082 magnetization augmentation part 34.7488374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.1527 0.9239 0.9239 free energy = -0.668671022963E+03 energy without entropy= -0.668671022963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1994545E-04 (-0.1236976E-03) number of electron 560.0000082 magnetization augmentation part 34.7495370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 2.3744 1.0247 1.0247 0.8334 free energy = -0.668671042909E+03 energy without entropy= -0.668671042909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2292138E-04 (-0.3011984E-04) number of electron 560.0000082 magnetization augmentation part 34.7495370 magnetization free energy = -0.668671065830E+03 energy without entropy= -0.668671065830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6163 2 -39.0223 3 -38.2724 4 -38.5685 5 -38.6163 6 -39.0223 7 -38.5685 8 -38.2724 9 -42.4646 10 -42.3398 11 -43.7159 12 -43.2468 13 -43.6413 14 -43.6413 15 -43.2468 16 -43.7159 17 -97.7972 18 -98.2286 19 -98.1409 20 -98.7766 21 -98.2286 22 -97.7972 23 -98.7766 24 -98.1409 25 -97.6869 26 -96.8063 27 -97.3141 28 -96.4446 29 -97.6869 30 -96.8063 31 -96.4446 32 -97.3141 33 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105073.01633104787.07243************ -409.73277 39.52007 827.57527 Hartree114304.89002114005.31562************ -253.34290 -42.57779 549.42874 E(xc) -2506.68484 -2507.55634 -2507.41062 0.05815 -0.32569 2.70594 Local ************************214136.66463 644.64997 -2.45159 -1303.53234 n-local -672.52289 -675.92836 -680.65880 -2.22088 5.88906 -2.03902 augment 155.56907 156.53963 162.42221 1.21374 -0.61793 -3.66412 Kinetic 10206.44835 10236.75074 10273.70498 24.23928 2.78324 -68.20046 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.73290 -10.28359 -8.16494 -0.47778 0.22488 0.54236 ------------------------------------------------------------------------------------- Total 0.62056 8.36020 -1.42339 4.38680 2.44424 2.81639 in kB 0.28041 3.77763 -0.64317 1.98221 1.10445 1.27261 external pressure = 1.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 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0.136584 -0.084950 0.024978 1.63762 13.61262 0.97049 -0.003979 -0.119812 0.081198 7.74767 1.86337 3.90298 0.038452 -0.051112 -0.010258 7.48575 14.09441 4.18170 0.024098 0.031537 0.026771 7.24595 3.06549 3.06265 -0.051288 0.005567 -0.027517 7.16573 13.02746 3.09505 -0.024586 -0.002647 0.030348 5.67108 -0.04126 6.32089 -0.004422 0.002855 0.058617 4.26010 0.11281 6.93454 0.030538 0.000483 0.038112 ----------------------------------------------------------------------------------- total drift: -0.000015 -0.000013 0.000081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2913822834 eV energy without entropy= -678.2913822834 energy(sigma->0) = -678.29138228 d Force = 0.3312717E-01[ 0.261E-01, 0.402E-01] d Energy = 0.3346615E-01-0.339E-03 d Force =-0.6330346E+02[-0.632E+02,-0.634E+02] d Ewald =-0.6330318E+02-0.275E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033466 1 .order -0.033127 -0.040197 -0.026057 (g-gl).g = 0.163E+00 g.g = 0.158E+00 gl.gl = 0.160E+00 g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho =-0.342E-02 gamma = 1.01717 trial = 0.26007 opt step = 0.73936 (harmonic = 0.73936) maximal distance =0.05977415 next E = -678.315054 (d E = -0.05714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1050294E+00 (-0.6111443E+01) number of electron 560.0000049 magnetization augmentation part 34.7481817 magnetization free energy = -0.668566013530E+03 energy without entropy= -0.668566013530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1247187E+00 (-0.1346198E+00) number of electron 560.0000049 magnetization augmentation part 34.7590664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.668690732271E+03 energy without entropy= -0.668690732271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6225434E-02 (-0.2340074E-02) number of electron 560.0000049 magnetization augmentation part 34.7509803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 1.0066 1.9312 free energy = -0.668684506837E+03 energy without entropy= -0.668684506837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1787760E-02 (-0.2257938E-02) number of electron 560.0000049 magnetization augmentation part 34.7460958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.1414 0.9197 0.9197 free energy = -0.668682719077E+03 energy without entropy= -0.668682719077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3098109E-04 (-0.4319343E-03) number of electron 560.0000049 magnetization augmentation part 34.7479618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.3748 1.0264 1.0264 0.8314 free energy = -0.668682688096E+03 energy without entropy= -0.668682688096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3560504E-04 (-0.1193912E-03) number of electron 560.0000049 magnetization augmentation part 34.7479356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 2.3993 1.0571 1.0571 0.9719 0.9719 free energy = -0.668682723701E+03 energy without entropy= -0.668682723701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7152972E-05 (-0.8470002E-05) number of electron 560.0000049 magnetization augmentation part 34.7479356 magnetization free energy = -0.668682730854E+03 energy without entropy= -0.668682730854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251603 Edisp (eV): -9.63299 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 105193.09780104895.00283************ -406.25193 59.60612 832.39962 Hartree114421.89755114122.17530************ -257.29456 -30.64442 554.57332 E(xc) -2506.68285 -2507.59046 -2507.34963 0.07126 -0.29010 2.71091 Local ************************214362.85757 646.87135 -31.53110 -1314.63152 n-local -672.12213 -675.92410 -680.91386 -1.92737 5.68254 -2.08639 augment 155.46957 156.61431 162.38977 1.14194 -0.77345 -3.60744 Kinetic 10204.71018 10238.35140 10273.51310 22.83536 0.44440 -67.27297 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.75039 -10.27901 -8.15895 -0.46077 0.21470 0.55531 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3157195389 eV energy without entropy= -678.3157195389 energy(sigma->0) = -678.31571954 d Force = 0.2291419E-01[-0.219E-02, 0.480E-01] d Energy = 0.2433726E-01-0.142E-02 d Force =-0.1161137E+03[-0.116E+03,-0.116E+03] d Ewald =-0.1161118E+03-0.193E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1110295E-01 (-0.2019909E+01) number of electron 560.0000039 magnetization augmentation part 34.7425510 magnetization free energy = -0.668671620751E+03 energy without entropy= -0.668671620751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4120521E-01 (-0.4479753E-01) number of electron 560.0000039 magnetization augmentation part 34.7460791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.668712825960E+03 energy without entropy= -0.668712825960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1985213E-02 (-0.7768996E-03) number of electron 560.0000039 magnetization augmentation part 34.7433017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 1.0549 1.8080 free energy = -0.668710840747E+03 energy without entropy= -0.668710840747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5706347E-03 (-0.6274812E-03) number of electron 560.0000039 magnetization augmentation part 34.7416565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.0592 0.9618 0.9618 free energy = -0.668710270112E+03 energy without entropy= -0.668710270112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1855644E-04 (-0.1284570E-03) number of electron 560.0000039 magnetization augmentation part 34.7423640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.3985 1.0541 1.0541 0.8373 free energy = -0.668710288669E+03 energy without entropy= -0.668710288669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2221196E-04 (-0.2890471E-04) number of electron 560.0000039 magnetization augmentation part 34.7423640 magnetization free energy = -0.668710310881E+03 energy without entropy= -0.668710310881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5933 2 -39.0214 3 -38.2595 4 -38.5457 5 -38.5933 6 -39.0214 7 -38.5457 8 -38.2595 9 -42.4137 10 -42.3350 11 -43.7131 12 -43.2227 13 -43.6327 14 -43.6327 15 -43.2227 16 -43.7131 17 -97.7816 18 -98.2317 19 -98.1627 20 -98.7707 21 -98.2317 22 -97.7816 23 -98.7707 24 -98.1627 25 -97.6607 26 -96.7904 27 -97.2762 28 -96.4369 29 -97.6607 30 -96.7904 31 -96.4369 32 -97.2762 33 -77.4424 34 -78.6067 35 -77.7245 36 -77.9211 37 -77.1376 38 -77.9481 39 -77.3086 40 -77.5492 41 -78.0238 42 -78.4431 43 -78.1907 44 -78.4304 45 -77.5692 46 -77.9858 47 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2.52822 1.81441 -0.010234 -0.030627 0.038449 6.16889 12.92515 1.65341 -0.199528 0.029260 0.080835 9.07989 5.28563 3.39606 0.011467 -0.068288 0.056493 9.39000 10.56461 3.52829 0.033045 -0.014832 0.008298 4.29148 2.86722 3.58073 0.063125 -0.033071 -0.025073 4.52890 13.36956 3.43913 -0.074892 -0.006786 -0.072362 7.58347 -0.31323 1.07605 0.016222 -0.103275 0.013775 5.54664 2.10588 10.09349 0.018845 0.073576 0.157440 1.10299 3.02982 4.26560 -0.076954 0.235206 -0.043514 0.89066 13.18814 4.03890 -0.103638 -0.169440 0.117976 5.84690 7.06815 0.06672 0.074337 0.005095 0.066674 6.87806 9.54572 0.14903 -0.040347 -0.053699 0.063028 1.78269 2.35154 0.30906 0.078168 -0.072697 -0.048128 0.74782 13.84604 1.37360 0.044241 0.046377 0.052203 7.69767 2.83253 3.92239 -0.014336 0.047043 -0.134254 7.59560 13.13945 3.97790 -0.051565 0.061539 0.007884 5.13668 -0.24503 7.13709 0.083367 -0.011630 0.025844 -0.01244 8.11970 8.35955 0.059612 0.075876 0.056570 0.79983 9.30776 9.04980 -0.025313 -0.190987 -0.075487 2.45051 6.62454 0.42568 -0.117464 0.167279 -0.088130 2.90541 6.22283 -1.05519 -0.018082 0.072258 0.076330 6.99561 10.39723 5.25196 -0.111422 -0.081135 0.000998 6.72873 5.43003 4.99439 -0.040746 0.005263 -0.108917 7.54633 10.45996 6.82221 0.007292 0.004499 0.091099 7.58884 5.75531 6.27009 0.036755 0.149377 0.143408 2.05520 15.39051 9.83451 0.056539 -0.050460 0.029504 3.39838 1.31508 9.55924 -0.040979 -0.029184 -0.074819 0.59931 14.82799 9.56132 -0.051052 -0.017215 0.003109 1.86459 1.39019 9.34520 -0.055370 0.064485 0.014302 8.20870 11.03206 8.76419 0.017786 0.048372 -0.049088 7.44780 5.96383 9.22116 0.096165 0.209429 0.009356 6.77525 10.47966 8.94182 -0.025894 0.115890 -0.065011 5.90556 6.26274 9.28706 -0.017658 0.001913 0.008778 0.90305 9.98983 5.78063 -0.001047 0.028433 0.023632 0.64028 6.17382 6.05539 -0.048632 0.002874 -0.015787 1.22632 11.06293 6.86889 0.087718 -0.023790 0.054442 1.15084 4.97316 6.89291 -0.025934 0.020208 -0.156181 2.73584 8.06133 3.61856 -0.000022 -0.000053 -0.058604 4.15676 7.90593 3.02928 0.002138 -0.013709 -0.040771 8.41404 -0.09190 1.60117 -0.059612 -0.075876 -0.056570 7.60177 -1.27996 0.91092 0.025313 0.190987 0.075487 5.95109 1.40326 9.53504 0.117464 -0.167279 0.088130 5.49619 1.80497 11.01591 0.018082 -0.072258 -0.076330 1.67288 2.59777 4.96633 0.040746 -0.005263 0.108917 1.40599 13.68617 4.70876 0.111422 0.081135 -0.000998 0.81277 2.27249 3.69063 -0.036755 -0.149377 -0.143408 0.85527 13.62344 3.13852 -0.007292 -0.004499 -0.091099 5.00322 6.71272 0.40149 0.040979 0.029184 0.074819 6.34640 8.69289 0.12622 -0.056539 0.050460 -0.029504 6.53701 6.63761 0.61552 0.055370 -0.064485 -0.014302 7.80229 9.25541 0.39940 0.051052 0.017215 -0.003109 0.95380 2.06397 0.73957 -0.096165 -0.209429 -0.009356 0.19291 13.05134 1.19653 -0.017786 -0.048372 0.049088 2.49604 1.76506 0.67367 0.017658 -0.001913 -0.008778 1.62635 13.60374 1.01890 0.025894 -0.115890 0.065011 7.76132 1.85398 3.90533 0.048632 -0.002874 0.015787 7.49855 14.09357 4.18009 0.001047 -0.028433 -0.023632 7.25076 3.05464 3.06781 0.025934 -0.020208 0.156181 7.17528 13.02047 3.09183 -0.087718 0.023790 -0.054442 5.66576 -0.03353 6.34216 0.000022 0.000053 0.058604 4.24484 0.12187 6.93145 -0.002138 0.013709 0.040771 ----------------------------------------------------------------------------------- total drift: -0.000055 -0.000044 0.000196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3501032676 eV energy without entropy= -678.3501032676 energy(sigma->0) = -678.35010327 d Force = 0.3350635E-01[ 0.241E-01, 0.430E-01] d Energy = 0.3438373E-01-0.877E-03 d Force =-0.6211609E+02[-0.620E+02,-0.622E+02] d Ewald =-0.6211558E+02-0.516E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034384 1 .order -0.033506 -0.042962 -0.024050 (g-gl).g = 0.200E+00 g.g = 0.210E+00 gl.gl = 0.158E+00 g(Force) = 0.210E+00 g(Stress)= 0.000E+00 ortho =-0.457E-02 gamma = 1.26815 trial = 0.21031 opt step = 0.38714 (harmonic = 0.47776) maximal distance =0.04140162 next E = -678.360736 (d E = -0.04502) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1994776E-01 (-0.1429111E+01) number of electron 560.0000005 magnetization augmentation part 34.7369505 magnetization free energy = -0.668690340904E+03 energy without entropy= -0.668690340904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2927630E-01 (-0.3183344E-01) number of electron 560.0000004 magnetization augmentation part 34.7397664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 0.9396 free energy = -0.668719617202E+03 energy without entropy= -0.668719617202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1389654E-02 (-0.5413995E-03) number of electron 560.0000004 magnetization augmentation part 34.7377334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 1.0513 1.8209 free energy = -0.668718227547E+03 energy without entropy= -0.668718227547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3913602E-03 (-0.4379348E-03) number of electron 560.0000004 magnetization augmentation part 34.7365321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.0668 0.9639 0.9639 free energy = -0.668717836187E+03 energy without entropy= -0.668717836187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1513558E-04 (-0.9128693E-04) number of electron 560.0000004 magnetization augmentation part 34.7365321 magnetization free energy = -0.668717851323E+03 energy without entropy= -0.668717851323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5924 2 -39.0234 3 -38.2475 4 -38.5427 5 -38.5924 6 -39.0234 7 -38.5427 8 -38.2475 9 -42.3936 10 -42.3304 11 -43.7023 12 -43.2340 13 -43.6318 14 -43.6318 15 -43.2340 16 -43.7023 17 -97.7782 18 -98.2280 19 -98.1687 20 -98.7691 21 -98.2280 22 -97.7782 23 -98.7691 24 -98.1687 25 -97.6539 26 -96.7920 27 -97.2710 28 -96.4428 29 -97.6539 30 -96.7920 31 -96.4428 32 -97.2710 33 -77.4350 34 -78.6028 35 -77.7515 36 -77.9142 37 -77.1148 38 -77.9366 39 -77.3056 40 -77.5522 41 -78.0236 42 -78.4335 43 -78.2224 44 -78.4311 45 -77.5556 46 -77.9917 47 -77.6222 48 -78.1088 49 -79.2749 50 -80.0551 51 -78.3981 52 -78.3739 53 -78.4537 54 -78.2476 55 -77.8268 56 -79.2171 57 -78.6174 58 -78.7882 59 -77.6269 60 -78.6028 61 -77.4350 62 -77.9142 63 -77.7515 64 -77.9366 65 -77.1148 66 -77.5522 67 -77.3056 68 -78.4335 69 -78.0236 70 -78.4311 71 -78.2224 72 -77.9917 73 -77.5556 74 -78.1088 75 -77.6222 76 -79.2749 77 -80.0551 78 -78.3739 79 -78.3981 80 -78.2476 81 -78.4537 82 -79.2171 83 -77.8268 84 -78.7882 85 -78.6174 86 -77.6269 87 -42.1091 88 -42.9803 89 -43.3317 90 -43.9426 91 -42.2004 92 -41.5700 93 -41.4273 94 -41.7131 95 -41.4755 96 -42.1468 97 -41.7045 98 -41.7842 99 -41.3616 100 -42.8178 101 -41.6310 102 -42.4171 103 -42.3786 104 -42.4323 105 -42.0313 106 -42.1752 107 -41.7915 108 -41.2927 109 -42.1091 110 -42.9803 111 -43.3317 112 -43.9427 113 -41.5700 114 -42.2003 115 -41.7130 116 -41.4274 117 -42.1468 118 -41.4755 119 -41.7841 120 -41.7044 121 -42.8179 122 -41.3617 123 -42.4172 124 -41.6311 125 -42.4323 126 -42.3787 127 -42.1752 128 -42.0312 129 -41.7916 130 -41.2927 E-fermi : -3.4136 XC(G=0): -4.1574 alpha+bet : -3.3226 Fermi energy: -3.4136355161 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7511 2.00000 2 -31.7511 2.00000 3 -31.3266 2.00000 4 -31.3265 2.00000 5 -31.2933 2.00000 6 -31.2865 2.00000 7 -30.9779 2.00000 8 -30.9729 2.00000 9 -27.1992 2.00000 10 -27.1981 2.00000 11 -26.6656 2.00000 12 -26.6636 2.00000 13 -26.5190 2.00000 14 -26.5185 2.00000 15 -26.1949 2.00000 16 -26.1930 2.00000 17 -24.6759 2.00000 18 -24.6758 2.00000 19 -23.8837 2.00000 20 -23.8835 2.00000 21 -23.8084 2.00000 22 -23.8083 2.00000 23 -23.5499 2.00000 24 -23.5098 2.00000 25 -23.3852 2.00000 26 -23.3447 2.00000 27 -23.2617 2.00000 28 -23.2544 2.00000 29 -23.1788 2.00000 30 -23.1787 2.00000 31 -23.0219 2.00000 32 -23.0182 2.00000 33 -23.0173 2.00000 34 -23.0097 2.00000 35 -22.9543 2.00000 36 -22.9535 2.00000 37 -22.7593 2.00000 38 -22.7592 2.00000 39 -22.7001 2.00000 40 -22.6970 2.00000 41 -22.6694 2.00000 42 -22.6641 2.00000 43 -22.4843 2.00000 44 -22.4753 2.00000 45 -22.4610 2.00000 46 -22.4557 2.00000 47 -22.4353 2.00000 48 -22.4337 2.00000 49 -22.3718 2.00000 50 -22.3709 2.00000 51 -22.3678 2.00000 52 -22.3675 2.00000 53 -22.2702 2.00000 54 -22.2671 2.00000 55 -22.1657 2.00000 56 -22.1649 2.00000 57 -22.0748 2.00000 58 -22.0747 2.00000 59 -21.9680 2.00000 60 -21.9663 2.00000 61 -21.9171 2.00000 62 -21.9141 2.00000 63 -17.3051 2.00000 64 -17.3045 2.00000 65 -16.9544 2.00000 66 -16.9540 2.00000 67 -16.4258 2.00000 68 -16.4247 2.00000 69 -16.1480 2.00000 70 -16.1469 2.00000 71 -15.3136 2.00000 72 -15.3129 2.00000 73 -15.2064 2.00000 74 -15.2063 2.00000 75 -15.1934 2.00000 76 -15.1923 2.00000 77 -14.9099 2.00000 78 -14.8956 2.00000 79 -14.8863 2.00000 80 -14.8856 2.00000 81 -14.8733 2.00000 82 -14.8287 2.00000 83 -14.8243 2.00000 84 -14.8207 2.00000 85 -14.8150 2.00000 86 -14.8025 2.00000 87 -14.7346 2.00000 88 -14.7266 2.00000 89 -14.5595 2.00000 90 -14.5311 2.00000 91 -14.4941 2.00000 92 -14.4900 2.00000 93 -14.4744 2.00000 94 -14.4445 2.00000 95 -12.9350 2.00000 96 -12.9150 2.00000 97 -12.8224 2.00000 98 -12.8208 2.00000 99 -12.5217 2.00000 100 -12.4989 2.00000 101 -12.2390 2.00000 102 -12.2175 2.00000 103 -11.9537 2.00000 104 -11.9435 2.00000 105 -11.6460 2.00000 106 -11.6447 2.00000 107 -11.6125 2.00000 108 -11.6063 2.00000 109 -11.3266 2.00000 110 -11.3141 2.00000 111 -11.2797 2.00000 112 -11.2558 2.00000 113 -11.2128 2.00000 114 -11.1578 2.00000 115 -10.9648 2.00000 116 -10.9283 2.00000 117 -10.7591 2.00000 118 -10.7378 2.00000 119 -10.6466 2.00000 120 -10.6431 2.00000 121 -10.6040 2.00000 122 -10.6028 2.00000 123 -10.3643 2.00000 124 -10.3570 2.00000 125 -10.2867 2.00000 126 -10.2751 2.00000 127 -10.1936 2.00000 128 -10.1896 2.00000 129 -10.1751 2.00000 130 -10.1647 2.00000 131 -10.0631 2.00000 132 -9.9323 2.00000 133 -9.8797 2.00000 134 -9.8433 2.00000 135 -9.7957 2.00000 136 -9.7936 2.00000 137 -9.7770 2.00000 138 -9.7152 2.00000 139 -9.5812 2.00000 140 -9.4950 2.00000 141 -9.3060 2.00000 142 -9.2946 2.00000 143 -9.2146 2.00000 144 -9.2021 2.00000 145 -9.1671 2.00000 146 -9.1662 2.00000 147 -9.1314 2.00000 148 -9.1137 2.00000 149 -8.8847 2.00000 150 -8.8739 2.00000 151 -8.8377 2.00000 152 -8.8118 2.00000 153 -8.7647 2.00000 154 -8.6797 2.00000 155 -8.6626 2.00000 156 -8.6115 2.00000 157 -8.6068 2.00000 158 -8.3534 2.00000 159 -8.2144 2.00000 160 -8.1902 2.00000 161 -8.0368 2.00000 162 -7.9480 2.00000 163 -7.9165 2.00000 164 -7.7796 2.00000 165 -7.7764 2.00000 166 -7.7055 2.00000 167 -7.4702 2.00000 168 -7.4473 2.00000 169 -7.2160 2.00000 170 -7.1749 2.00000 171 -7.1424 2.00000 172 -7.1411 2.00000 173 -7.1052 2.00000 174 -7.0873 2.00000 175 -7.0269 2.00000 176 -7.0202 2.00000 177 -6.9069 2.00000 178 -6.8988 2.00000 179 -6.8678 2.00000 180 -6.8642 2.00000 181 -6.8243 2.00000 182 -6.8154 2.00000 183 -6.7933 2.00000 184 -6.7600 2.00000 185 -6.7177 2.00000 186 -6.6640 2.00000 187 -6.6196 2.00000 188 -6.5953 2.00000 189 -6.5542 2.00000 190 -6.5359 2.00000 191 -6.5077 2.00000 192 -6.4452 2.00000 193 -6.4244 2.00000 194 -6.3928 2.00000 195 -6.3738 2.00000 196 -6.3669 2.00000 197 -6.3608 2.00000 198 -6.3280 2.00000 199 -6.2846 2.00000 200 -6.2737 2.00000 201 -6.2572 2.00000 202 -6.2293 2.00000 203 -6.1722 2.00000 204 -6.1440 2.00000 205 -6.0879 2.00000 206 -6.0736 2.00000 207 -6.0449 2.00000 208 -6.0307 2.00000 209 -6.0140 2.00000 210 -5.9923 2.00000 211 -5.9755 2.00000 212 -5.9352 2.00000 213 -5.9201 2.00000 214 -5.8164 2.00000 215 -5.8073 2.00000 216 -5.7758 2.00000 217 -5.7581 2.00000 218 -5.7173 2.00000 219 -5.6707 2.00000 220 -5.6256 2.00000 221 -5.6165 2.00000 222 -5.5577 2.00000 223 -5.5370 2.00000 224 -5.5210 2.00000 225 -5.5104 2.00000 226 -5.4678 2.00000 227 -5.4485 2.00000 228 -5.4322 2.00000 229 -5.3480 2.00000 230 -5.3451 2.00000 231 -5.2331 2.00000 232 -5.1926 2.00000 233 -5.1919 2.00000 234 -5.1556 2.00000 235 -5.1180 2.00000 236 -5.0588 2.00000 237 -5.0395 2.00000 238 -4.9975 2.00000 239 -4.9822 2.00000 240 -4.9733 2.00000 241 -4.8938 2.00000 242 -4.8912 2.00000 243 -4.7987 2.00000 244 -4.7819 2.00000 245 -4.7706 2.00000 246 -4.7566 2.00000 247 -4.7054 2.00000 248 -4.6888 2.00000 249 -4.6815 2.00000 250 -4.6748 2.00000 251 -4.6000 2.00000 252 -4.5970 2.00000 253 -4.5438 2.00000 254 -4.5383 2.00000 255 -4.4569 2.00000 256 -4.4544 2.00000 257 -4.4282 2.00000 258 -4.4029 2.00000 259 -4.2998 2.00000 260 -4.2905 2.00000 261 -4.2873 2.00000 262 -4.2650 2.00000 263 -4.2348 2.00000 264 -4.2212 2.00000 265 -4.2120 2.00000 266 -4.1915 2.00000 267 -4.1696 2.00000 268 -4.1399 2.00000 269 -4.1155 2.00000 270 -4.1107 2.00000 271 -4.0828 2.00000 272 -4.0613 2.00000 273 -4.0570 2.00000 274 -4.0161 2.00000 275 -4.0056 2.00000 276 -3.9913 2.00000 277 -3.9748 2.00000 278 -3.9713 2.00000 279 -3.6763 2.00000 280 -3.6669 2.00000 281 0.7031 0.00000 282 0.8874 0.00000 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0.033209 -0.111089 0.063368 7.76571 1.85063 3.90608 0.045242 0.074471 0.022701 7.50249 14.09306 4.17954 -0.010652 -0.012691 -0.033769 7.25242 3.05120 3.07033 0.014942 -0.009053 0.140439 7.17776 13.01840 3.09064 -0.101056 0.037433 -0.065746 5.66402 -0.03125 6.34907 0.021767 0.006197 0.030425 4.24013 0.12472 6.93070 0.017773 0.006026 0.047465 ----------------------------------------------------------------------------------- total drift: -0.000027 -0.000073 0.000194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3632140645 eV energy without entropy= -678.3632140645 energy(sigma->0) = -678.36321406 d Force = 0.1304981E-01[ 0.588E-02, 0.202E-01] d Energy = 0.1311080E-01-0.610E-04 d Force =-0.5207165E+02[-0.520E+02,-0.521E+02] d Ewald =-0.5207132E+02-0.324E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5720951E-02 (-0.2389703E+00) number of electron 559.9999987 magnetization augmentation part 34.7343783 magnetization free energy = -0.668712115236E+03 energy without entropy= -0.668712115236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4952651E-02 (-0.5396390E-02) number of electron 559.9999987 magnetization augmentation part 34.7353265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.668717067887E+03 energy without entropy= -0.668717067887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2148290E-03 (-0.8945069E-04) number of electron 559.9999987 magnetization augmentation part 34.7349002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 1.0380 1.8543 free energy = -0.668716853058E+03 energy without entropy= -0.668716853058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3041319E-04 (-0.7526545E-04) number of electron 559.9999987 magnetization augmentation part 34.7349002 magnetization free energy = -0.668716822645E+03 energy without entropy= -0.668716822645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5913 2 -39.0242 3 -38.2408 4 -38.5407 5 -38.5913 6 -39.0242 7 -38.5407 8 -38.2408 9 -42.3834 10 -42.3282 11 -43.6964 12 -43.2396 13 -43.6318 14 -43.6318 15 -43.2396 16 -43.6964 17 -97.7770 18 -98.2255 19 -98.1711 20 -98.7683 21 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0.95423 2.06717 0.73231 0.023076 -0.184838 -0.064044 0.18918 13.04146 1.20875 0.010923 0.014337 0.073988 2.50002 1.76543 0.67229 -0.018444 0.025450 -0.018675 1.62170 13.59904 1.03993 0.036596 -0.108856 0.062043 7.76751 1.84926 3.90639 0.043635 0.106291 0.025556 7.50410 14.09285 4.17932 -0.015284 -0.006615 -0.037961 7.25311 3.04978 3.07136 0.010583 -0.004465 0.133803 7.17877 13.01756 3.09015 -0.106256 0.043168 -0.069497 5.66331 -0.03032 6.35190 0.030416 0.008284 0.019928 4.23819 0.12588 6.93039 0.026223 0.002522 0.050295 ----------------------------------------------------------------------------------- total drift: -0.000022 -0.000075 0.000164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3644182159 eV energy without entropy= -678.3644182159 energy(sigma->0) = -678.36441822 d Force = 0.8396874E-03[-0.728E-03, 0.241E-02] d Energy = 0.1204151E-02-0.364E-03 d Force =-0.2128972E+02[-0.213E+02,-0.213E+02] d Ewald =-0.2128970E+02-0.218E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1132395E-01 (-0.3146796E+00) number of electron 559.9999973 magnetization augmentation part 34.7414836 magnetization free energy = -0.668728177007E+03 energy without entropy= -0.668728177007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6645178E-02 (-0.7724371E-02) number of electron 559.9999973 magnetization augmentation part 34.7383349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 0.9876 free energy = -0.668734822185E+03 energy without entropy= -0.668734822185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4720628E-03 (-0.1959445E-03) number of electron 559.9999973 magnetization augmentation part 34.7389610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 1.0206 1.8276 free energy = -0.668734350122E+03 energy without entropy= -0.668734350122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3960778E-04 (-0.1478456E-03) number of electron 559.9999973 magnetization augmentation part 34.7405351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.0204 0.9635 0.9635 free energy = -0.668734310515E+03 energy without entropy= -0.668734310515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1087944E-04 (-0.2857862E-04) number of electron 559.9999973 magnetization augmentation part 34.7405351 magnetization free energy = -0.668734299635E+03 energy without entropy= -0.668734299635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5920 2 -39.0307 3 -38.2411 4 -38.5395 5 -38.5920 6 -39.0307 7 -38.5395 8 -38.2411 9 -42.3790 10 -42.3201 11 -43.6879 12 -43.2388 13 -43.6394 14 -43.6394 15 -43.2388 16 -43.6879 17 -97.7775 18 -98.2186 19 -98.1633 20 -98.7727 21 -98.2186 22 -97.7775 23 -98.7727 24 -98.1633 25 -97.6476 26 -96.7961 27 -97.2646 28 -96.4459 29 -97.6476 30 -96.7961 31 -96.4460 32 -97.2646 33 -77.4280 34 -78.5961 35 -77.7542 36 -77.8978 37 -77.1136 38 -77.9274 39 -77.3038 40 -77.5443 41 -78.0224 42 -78.4442 43 -78.2353 44 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-42.4406 126 -42.3819 127 -42.2052 128 -42.0157 129 -41.7854 130 -41.2771 E-fermi : -3.4144 XC(G=0): -4.1572 alpha+bet : -3.3226 Fermi energy: -3.4143541077 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7581 2.00000 2 -31.7581 2.00000 3 -31.3261 2.00000 4 -31.3261 2.00000 5 -31.2903 2.00000 6 -31.2835 2.00000 7 -30.9712 2.00000 8 -30.9662 2.00000 9 -27.2006 2.00000 10 -27.1995 2.00000 11 -26.6563 2.00000 12 -26.6543 2.00000 13 -26.5349 2.00000 14 -26.5344 2.00000 15 -26.2002 2.00000 16 -26.1983 2.00000 17 -24.6557 2.00000 18 -24.6556 2.00000 19 -23.8778 2.00000 20 -23.8776 2.00000 21 -23.8358 2.00000 22 -23.8357 2.00000 23 -23.5598 2.00000 24 -23.5211 2.00000 25 -23.3750 2.00000 26 -23.3362 2.00000 27 -23.2543 2.00000 28 -23.2487 2.00000 29 -23.1793 2.00000 30 -23.1792 2.00000 31 -22.9962 2.00000 32 -22.9945 2.00000 33 -22.9902 2.00000 34 -22.9853 2.00000 35 -22.9533 2.00000 36 -22.9532 2.00000 37 -22.7577 2.00000 38 -22.7576 2.00000 39 -22.6924 2.00000 40 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-.549E-03 ----------------------------------------------------------------------------------------------- -.261E-04 -.675E-04 0.137E-03 -.711E-13 -.401E-12 0.176E-11 0.142E-13 0.666E-14 -.124E-13 0.414E-06 0.883E-06 -.457E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40248 7.93063 3.73830 -0.013723 0.081318 0.045258 5.22905 8.22620 6.07325 0.007215 0.033381 0.033208 5.52929 13.04860 6.16294 -0.074121 -0.022613 -0.012420 5.54659 2.78941 5.87683 -0.010740 0.005793 -0.035321 -0.00088 0.09717 6.22243 0.013723 -0.081318 -0.045258 3.17256 -0.19840 3.88748 -0.007215 -0.033381 -0.033208 2.85501 5.23839 4.08390 0.010740 -0.005793 0.035321 2.87231 11.03480 3.79778 0.074121 0.022613 0.012420 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.02114 4.28207 0.86949 0.218876 -0.071233 -0.052941 1.69387 13.03542 8.51942 0.007213 0.101834 0.007674 5.83503 0.35349 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-0.020403 0.025939 -0.032449 7.25394 3.04827 3.07410 -0.041379 0.017746 0.028296 7.17848 13.01723 3.08877 -0.084214 0.050949 -0.014253 5.66295 -0.02925 6.35507 0.029787 0.006734 0.023727 4.23654 0.12711 6.93071 0.039289 -0.003288 0.055800 ----------------------------------------------------------------------------------- total drift: -0.000026 -0.000067 0.000133 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.3851204567 eV energy without entropy= -678.3851204567 energy(sigma->0) = -678.38512046 d Force = 0.2040945E-01[ 0.167E-01, 0.241E-01] d Energy = 0.2070224E-01-0.293E-03 d Force =-0.2583756E+02[-0.258E+02,-0.258E+02] d Ewald =-0.2583753E+02-0.235E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020702 1 .order -0.020409 -0.024100 -0.016719 (g-gl).g = 0.602E-01 g.g = 0.955E-01 gl.gl = 0.210E+00 g(Force) = 0.955E-01 g(Stress)= 0.000E+00 ortho =-0.100E-01 gamma = 0.28656 trial = 0.26016 opt step = 0.84941 (harmonic = 0.84941) maximal distance =0.02427608 next E = -678.403761 (d E = -0.03934) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2287667E-01 (-0.1609964E+01) number of electron 559.9999948 magnetization augmentation part 34.7556320 magnetization free energy = -0.668711433848E+03 energy without entropy= -0.668711433848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3444484E-01 (-0.3961410E-01) number of electron 559.9999948 magnetization augmentation part 34.7490583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 0.9953 free energy = -0.668745878693E+03 energy without entropy= -0.668745878693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2449895E-02 (-0.9863962E-03) number of electron 559.9999948 magnetization augmentation part 34.7493680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 1.0191 1.8422 free energy = -0.668743428799E+03 energy without entropy= -0.668743428799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3579217E-03 (-0.7193551E-03) number of electron 559.9999948 magnetization augmentation part 34.7524221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.0371 0.9568 0.9568 free energy = -0.668743070877E+03 energy without entropy= -0.668743070877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7527672E-04 (-0.1368201E-03) number of electron 559.9999948 magnetization augmentation part 34.7510507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.3853 1.0562 1.0562 0.8174 free energy = -0.668742995600E+03 energy without entropy= -0.668742995600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1752216E-04 (-0.3003804E-04) number of electron 559.9999948 magnetization augmentation part 34.7510507 magnetization free energy = -0.668743013122E+03 energy without entropy= -0.668743013122E+03 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162.51608 1.07694 -0.85178 -3.51312 Kinetic 10202.72490 10240.61875 10274.31963 22.41788 -0.80665 -65.79107 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.78521 -10.31562 -8.13234 -0.46481 0.18158 0.57495 ------------------------------------------------------------------------------------- Total 1.06114 8.32305 -1.50531 5.09087 2.64661 2.72270 in kB 0.47948 3.76084 -0.68019 2.30035 1.19589 1.23027 external pressure = 1.19 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 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40163 7.93293 3.74175 -0.013046 0.068698 0.046038 5.23005 8.22786 6.07195 0.004657 0.031785 0.027939 5.52704 13.05061 6.16064 -0.070028 -0.022561 -0.013066 5.54398 2.78844 5.87756 0.000285 0.001354 -0.027607 -0.00003 0.09487 6.21898 0.013046 -0.068698 -0.046038 3.17155 -0.20006 3.88877 -0.004657 -0.031785 -0.027939 2.85762 5.23936 4.08316 -0.000285 -0.001354 0.027607 2.87456 11.03279 3.80008 0.070028 0.022561 0.013066 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.02582 4.27881 0.87261 0.143409 -0.040305 -0.069194 1.69555 13.04127 8.52121 0.012329 0.037673 -0.014779 5.83518 0.35490 1.80980 -0.016028 0.083703 0.007883 2.56642 7.67290 8.15093 0.016028 -0.083703 -0.007883 6.70605 11.04213 1.43952 -0.012329 -0.037673 0.014779 6.37578 3.74899 9.08812 -0.143409 0.040305 0.069194 8.41697 13.51785 7.93213 0.220676 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-0.018248 0.068636 ----------------------------------------------------------------------------------- total drift: -0.000047 -0.000044 0.000149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4009447844 eV energy without entropy= -678.4009447844 energy(sigma->0) = -678.40094478 d Force = 0.1580520E-01[-0.626E-02, 0.379E-01] d Energy = 0.1582433E-01-0.191E-04 d Force =-0.5852559E+02[-0.585E+02,-0.585E+02] d Ewald =-0.5852532E+02-0.262E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8317289E-02 (-0.1624319E+00) number of electron 559.9999942 magnetization augmentation part 34.7531817 magnetization free energy = -0.668751312889E+03 energy without entropy= -0.668751312889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3379026E-02 (-0.3854960E-02) number of electron 559.9999942 magnetization augmentation part 34.7521939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 0.9117 free energy = -0.668754691915E+03 energy without entropy= -0.668754691915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1679756E-03 (-0.8723972E-04) number of electron 559.9999942 magnetization augmentation part 34.7525024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 1.0135 1.7333 free energy = -0.668754523940E+03 energy without entropy= -0.668754523940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1088000E-04 (-0.7344153E-04) number of electron 559.9999942 magnetization augmentation part 34.7525024 magnetization free energy = -0.668754513060E+03 energy without entropy= -0.668754513060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5949 2 -39.0510 3 -38.2463 4 -38.5351 5 -38.5949 6 -39.0510 7 -38.5351 8 -38.2463 9 -42.3725 10 -42.2926 11 -43.6659 12 -43.2310 13 -43.6620 14 -43.6620 15 -43.2310 16 -43.6659 17 -97.7801 18 -98.1932 19 -98.1481 20 -98.7893 21 -98.1932 22 -97.7801 23 -98.7893 24 -98.1481 25 -97.6399 26 -96.8042 27 -97.2571 28 -96.4471 29 -97.6399 30 -96.8042 31 -96.4471 32 -97.2571 33 -77.4154 34 -78.6053 35 -77.7440 36 -77.8549 37 -77.1289 38 -77.9057 39 -77.2993 40 -77.5164 41 -78.0260 42 -78.4814 43 -78.2317 44 -78.4203 45 -77.5739 46 -77.9709 47 -77.6002 48 -78.1367 49 -79.3053 50 -80.0248 51 -78.3373 52 -78.3357 53 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-.480E-04 -.450E-04 0.180E-03 -.284E-13 -.391E-13 -.135E-12 -.355E-14 -.249E-13 0.584E-13 -.992E-07 0.217E-06 -.742E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40129 7.93403 3.74311 -0.013622 0.061083 0.045499 5.23041 8.22857 6.07168 0.003881 0.029163 0.027495 5.52595 13.05115 6.15983 -0.066124 -0.020128 -0.008937 5.54313 2.78814 5.87766 0.004175 -0.000722 -0.023835 0.00031 0.09377 6.21762 0.013622 -0.061083 -0.045499 3.17119 -0.20077 3.88905 -0.003881 -0.029163 -0.027495 2.85847 5.23966 4.08307 -0.004175 0.000722 0.023835 2.87565 11.03225 3.80090 0.066124 0.020128 0.008937 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.02808 4.27755 0.87327 0.099067 -0.027411 -0.069792 1.69616 13.04336 8.52172 0.011648 0.015684 -0.020432 5.83515 0.35579 1.81062 -0.024861 0.076636 0.011129 2.56645 7.67201 8.15010 0.024861 -0.076636 -0.011129 6.70544 11.04004 1.43901 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-0.042409 0.064378 0.097027 5.66204 -0.02604 6.36474 0.022480 -0.000349 0.043317 4.23192 0.13072 6.93200 0.064257 -0.015383 0.067730 ----------------------------------------------------------------------------------- total drift: -0.000048 -0.000045 0.000173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4146092685 eV energy without entropy= -678.4146092685 energy(sigma->0) = -678.41460927 d Force = 0.1322272E-01[ 0.115E-01, 0.149E-01] d Energy = 0.1366448E-01-0.442E-03 d Force =-0.1838485E+02[-0.184E+02,-0.184E+02] d Ewald =-0.1838485E+02 0.944E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013664 1 .order -0.013223 -0.014941 -0.011504 (g-gl).g = 0.173E+00 g.g = 0.160E+00 gl.gl = 0.955E-01 g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho =-0.106E-01 gamma = 1.80858 trial = 0.10611 opt step = 0.23667 (harmonic = 0.46123) maximal distance =0.01532450 next E = -678.422510 (d E = -0.02156) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5347049E-02 (-0.2461856E+00) number of electron 559.9999939 magnetization augmentation part 34.7563055 magnetization free energy = -0.668759870988E+03 energy without entropy= -0.668759870988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5099987E-02 (-0.5954245E-02) number of electron 559.9999939 magnetization augmentation part 34.7549715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 0.8965 free energy = -0.668764970975E+03 energy without entropy= -0.668764970975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2884401E-03 (-0.1462990E-03) number of electron 559.9999939 magnetization augmentation part 34.7552955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 0.9987 1.6915 free energy = -0.668764682535E+03 energy without entropy= -0.668764682535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2386270E-04 (-0.1282362E-03) number of electron 559.9999939 magnetization augmentation part 34.7558654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.9508 0.9432 0.9432 free energy = -0.668764658672E+03 energy without entropy= -0.668764658672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 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4.17560 -0.029442 0.033487 -0.034898 7.25531 3.04319 3.08231 -0.125059 0.050239 -0.147540 7.17693 13.01674 3.08461 -0.049820 0.058728 0.083795 5.66189 -0.02506 6.36783 0.016273 -0.003769 0.055235 4.23086 0.13172 6.93272 0.055708 -0.012055 0.067452 ----------------------------------------------------------------------------------- total drift: -0.000042 -0.000042 0.000196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4273507148 eV energy without entropy= -678.4273507148 energy(sigma->0) = -678.42735071 d Force = 0.1236419E-01[ 0.106E-01, 0.142E-01] d Energy = 0.1274145E-01-0.377E-03 d Force =-0.2259772E+02[-0.226E+02,-0.226E+02] d Ewald =-0.2259772E+02 0.328E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1197309E-01 (-0.9815612E+00) number of electron 559.9999938 magnetization augmentation part 34.7626401 magnetization free energy = -0.668752685579E+03 energy without entropy= -0.668752685579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2036643E-01 (-0.2340034E-01) number of electron 559.9999938 magnetization augmentation part 34.7605548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 free energy = -0.668773052005E+03 energy without entropy= -0.668773052005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1095195E-02 (-0.5423701E-03) number of electron 559.9999938 magnetization augmentation part 34.7606791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 1.0129 1.6899 free energy = -0.668771956811E+03 energy without entropy= -0.668771956811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1641613E-03 (-0.4710987E-03) number of electron 559.9999938 magnetization augmentation part 34.7615922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.9499 0.9370 0.9370 free energy = -0.668771792649E+03 energy without entropy= -0.668771792649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5260988E-04 (-0.9245836E-04) number of electron 559.9999938 magnetization augmentation part 34.7615922 magnetization free energy = -0.668771740039E+03 energy without entropy= -0.668771740039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5988 2 -39.0630 3 -38.2464 4 -38.5269 5 -38.5988 6 -39.0630 7 -38.5269 8 -38.2464 9 -42.3696 10 -42.2706 11 -43.6546 12 -43.2209 13 -43.6751 14 -43.6751 15 -43.2209 16 -43.6546 17 -97.7769 18 -98.1653 19 -98.1355 20 -98.8115 21 -98.1653 22 -97.7769 23 -98.8115 24 -98.1355 25 -97.6326 26 -96.7974 27 -97.2542 28 -96.4415 29 -97.6326 30 -96.7974 31 -96.4415 32 -97.2542 33 -77.3956 34 -78.6604 35 -77.7355 36 -77.7964 37 -77.0896 38 -77.8644 39 -77.3267 40 -77.5076 41 -78.0253 42 -78.4849 43 -78.2142 44 -78.4440 45 -77.5857 46 -77.9601 47 -77.6005 48 -78.1406 49 -79.3109 50 -80.0247 51 -78.3139 52 -78.3291 53 -78.4573 54 -78.2321 55 -77.9433 56 -79.2182 57 -78.5801 58 -78.7720 59 -77.5995 60 -78.6604 61 -77.3956 62 -77.7965 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40003 7.93809 3.74812 -0.015907 0.037499 0.051931 5.23171 8.23118 6.07065 0.001987 0.018988 0.026690 5.52192 13.05313 6.15681 -0.046668 -0.017019 0.006666 5.54000 2.78700 5.87802 0.024546 -0.005618 -0.010723 0.00158 0.08971 6.21260 0.015907 -0.037499 -0.051931 3.16989 -0.20338 3.89007 -0.001987 -0.018988 -0.026690 2.86160 5.24080 4.08270 -0.024546 0.005618 0.010723 2.87968 11.03027 3.80391 0.046668 0.017019 -0.006666 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 2.03641 4.27287 0.87571 -0.042910 0.019135 -0.070226 1.69841 13.05110 8.52359 0.025175 -0.069494 -0.042187 5.83502 0.35907 1.81368 -0.053942 0.046521 0.026512 2.56658 7.66873 8.14705 0.053942 -0.046521 -0.026512 6.70319 11.03230 1.43714 -0.025175 0.069494 0.042187 6.36519 3.75493 9.08502 0.042910 -0.019135 0.070226 8.42227 13.52754 7.92971 -0.032382 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-0.005963 0.066238 ----------------------------------------------------------------------------------- total drift: -0.000016 -0.000022 0.000196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4394725757 eV energy without entropy= -678.4394725757 energy(sigma->0) = -678.43947258 d Force = 0.1248425E-01[ 0.382E-02, 0.211E-01] d Energy = 0.1212186E-01 0.362E-03 d Force =-0.4511635E+02[-0.451E+02,-0.452E+02] d Ewald =-0.4511634E+02-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1398689E-01 (-0.1103069E+00) number of electron 559.9999935 magnetization augmentation part 34.7564268 magnetization free energy = -0.668785779544E+03 energy without entropy= -0.668785779544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2283625E-02 (-0.2960193E-02) number of electron 559.9999935 magnetization augmentation part 34.7602621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 1.1397 free energy = -0.668788063168E+03 energy without entropy= -0.668788063168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2658875E-03 (-0.1303715E-03) number of electron 559.9999935 magnetization augmentation part 34.7584272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0209 1.8586 free energy = -0.668787797281E+03 energy without entropy= -0.668787797281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5519643E-05 (-0.4471006E-04) number of electron 559.9999935 magnetization augmentation part 34.7584272 magnetization free energy = -0.668787791761E+03 energy without entropy= -0.668787791761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5943 2 -39.0636 3 -38.2459 4 -38.5291 5 -38.5943 6 -39.0636 7 -38.5291 8 -38.2459 9 -42.3645 10 -42.2714 11 -43.6560 12 -43.2194 13 -43.6726 14 -43.6726 15 -43.2194 16 -43.6560 17 -97.7766 18 -98.1590 19 -98.1517 20 -98.8149 21 -98.1590 22 -97.7766 23 -98.8149 24 -98.1517 25 -97.6319 26 -96.7947 27 -97.2541 28 -96.4378 29 -97.6319 30 -96.7947 31 -96.4378 32 -97.2541 33 -77.4064 34 -78.6674 35 -77.7421 36 -77.7896 37 -77.0977 38 -77.8594 39 -77.3182 40 -77.4976 41 -78.0268 42 -78.4721 43 -78.2217 44 -78.4518 45 -77.5711 46 -77.9586 47 -77.6032 48 -78.1565 49 -79.3061 50 -80.0286 51 -78.3124 52 -78.3403 53 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-.846E-06 -.262E-04 0.175E-03 -.540E-12 0.675E-12 0.604E-11 0.000E+00 0.306E-13 0.222E-14 -.143E-05 -.667E-06 0.101E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39969 7.93904 3.74934 -0.014656 0.035888 0.049841 5.23192 8.23174 6.07073 0.003225 0.016980 0.025196 5.52090 13.05328 6.15642 -0.041310 -0.014960 0.008323 5.53975 2.78678 5.87798 0.026400 -0.007252 -0.008319 0.00191 0.08876 6.21138 0.014656 -0.035888 -0.049841 3.16968 -0.20394 3.88999 -0.003225 -0.016980 -0.025196 2.86185 5.24102 4.08275 -0.026400 0.007252 0.008319 2.88070 11.03012 3.80430 0.041310 0.014960 -0.008323 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.03728 4.27234 0.87545 -0.049649 0.024013 -0.071024 1.69897 13.05165 8.52350 0.026610 -0.051476 -0.038189 5.83453 0.35998 1.81437 -0.046719 0.049914 0.024641 2.56708 7.66782 8.14635 0.046719 -0.049914 -0.024641 6.70263 11.03175 1.43723 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0.013112 0.042738 0.020010 7.58441 -1.29830 0.95891 -0.037043 -0.008936 -0.005929 6.01034 1.39617 9.61811 0.060196 -0.012117 0.038166 5.51392 1.84727 11.06071 -0.016983 0.004081 -0.037947 1.67466 2.60776 4.97584 -0.075767 0.060254 -0.040437 1.41707 13.68506 4.68099 0.047406 -0.020860 -0.003494 0.81808 2.27293 3.68707 0.033873 0.061404 0.019987 0.87134 13.57014 3.10392 -0.070589 -0.052302 0.080367 5.01480 6.70630 0.43695 0.026976 0.034373 0.076272 6.34190 8.67890 0.12043 0.013394 -0.007499 0.026050 6.55222 6.61776 0.60700 0.058855 -0.039835 -0.014814 7.81146 9.23566 0.40655 -0.074743 -0.004600 0.011364 0.95812 2.05073 0.70944 -0.015914 -0.184289 -0.013860 0.18198 13.02273 1.24432 -0.017901 0.019501 0.067396 2.50845 1.76620 0.66879 0.007516 -0.046295 0.019431 1.61600 13.57599 1.09243 0.058774 -0.099843 0.026267 7.78640 1.84439 3.91089 0.048165 -0.051732 0.001744 7.51347 14.09303 4.17326 -0.027920 -0.031229 -0.046482 7.25389 3.04117 3.08441 -0.041012 0.011797 -0.000192 7.17515 13.01750 3.08372 -0.078818 0.038802 0.023112 5.66155 -0.02275 6.37610 0.022488 -0.003307 0.051956 4.22862 0.13412 6.93507 0.036061 -0.004121 0.064110 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000027 0.000185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4567906719 eV energy without entropy= -678.4567906719 energy(sigma->0) = -678.45679067 d Force = 0.1709807E-01[ 0.130E-01, 0.212E-01] d Energy = 0.1731810E-01-0.220E-03 d Force = 0.3379644E+01[ 0.336E+01, 0.340E+01] d Ewald = 0.3379636E+01 0.780E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017318 1 .order -0.017098 -0.021182 -0.013014 (g-gl).g = 0.511E-01 g.g = 0.110E+00 gl.gl = 0.160E+00 g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho = 0.146E-01 gamma = 0.31931 trial = 0.18445 opt step = 0.47836 (harmonic = 0.47836) maximal distance =0.01172346 next E = -678.466939 (d E = -0.02747) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4630083E-02 (-0.2813107E+00) number of electron 559.9999927 magnetization augmentation part 34.7508488 magnetization free energy = -0.668792427364E+03 energy without entropy= -0.668792427364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5828964E-02 (-0.7555746E-02) number of electron 559.9999927 magnetization augmentation part 34.7573741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 free energy = -0.668798256328E+03 energy without entropy= -0.668798256328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7254666E-03 (-0.3327455E-03) number of electron 559.9999927 magnetization augmentation part 34.7541813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 1.0133 1.8645 free energy = -0.668797530861E+03 energy without entropy= -0.668797530861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5613828E-04 (-0.1157184E-03) number of electron 559.9999927 magnetization augmentation part 34.7526370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.2621 0.9915 0.9915 free energy = -0.668797474723E+03 energy without entropy= -0.668797474723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1556837E-06 (-0.1971832E-04) number of electron 559.9999927 magnetization augmentation part 34.7526370 magnetization free energy = -0.668797474567E+03 energy without entropy= -0.668797474567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5871 2 -39.0645 3 -38.2481 4 -38.5370 5 -38.5871 6 -39.0645 7 -38.5370 8 -38.2481 9 -42.3566 10 -42.2783 11 -43.6606 12 -43.2194 13 -43.6671 14 -43.6671 15 -43.2194 16 -43.6606 17 -97.7757 18 -98.1518 19 -98.1696 20 -98.8213 21 -98.1518 22 -97.7757 23 -98.8213 24 -98.1696 25 -97.6319 26 -96.7909 27 -97.2553 28 -96.4345 29 -97.6319 30 -96.7909 31 -96.4345 32 -97.2553 33 -77.4326 34 -78.6776 35 -77.7541 36 -77.7851 37 -77.1066 38 -77.8557 39 -77.3146 40 -77.4847 41 -78.0325 42 -78.4511 43 -78.2348 44 -78.4643 45 -77.5487 46 -77.9528 47 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----------------------------------------------------------------------------------------------- 0.133E-04 -.350E-04 0.179E-03 0.327E-12 -.355E-12 0.313E-12 0.711E-14 -.697E-13 -.240E-13 -.586E-06 -.632E-06 0.135E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39916 7.94054 3.75128 -0.012846 0.032030 0.047246 5.23226 8.23263 6.07087 0.005395 0.012895 0.024169 5.51928 13.05352 6.15579 -0.032239 -0.011228 0.008631 5.53935 2.78643 5.87791 0.029773 -0.011179 -0.005478 0.00244 0.08726 6.20945 0.012846 -0.032030 -0.047246 3.16934 -0.20483 3.88986 -0.005395 -0.012895 -0.024169 2.86226 5.24137 4.08281 -0.029773 0.011179 0.005478 2.88233 11.02988 3.80493 0.032239 0.011228 -0.008631 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 2.03867 4.27149 0.87504 -0.062490 0.030131 -0.072896 1.69987 13.05252 8.52335 0.026354 -0.024204 -0.031330 5.83373 0.36143 1.81548 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-0.028306 -0.018629 -0.040034 7.25254 3.04089 3.08421 0.021605 -0.011126 0.108929 7.17388 13.01828 3.08412 -0.101929 0.024944 -0.032205 5.66149 -0.02220 6.37943 0.053385 0.008997 0.008497 4.22842 0.13476 6.93653 0.029658 -0.000724 0.060672 ----------------------------------------------------------------------------------- total drift: 0.000013 -0.000036 0.000180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4684490606 eV energy without entropy= -678.4684490606 energy(sigma->0) = -678.46844906 d Force = 0.1138775E-01[ 0.204E-02, 0.207E-01] d Energy = 0.1165839E-01-0.271E-03 d Force = 0.5319162E+01[ 0.528E+01, 0.536E+01] d Ewald = 0.5319134E+01 0.276E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1190840E-01 (-0.1029182E+00) number of electron 559.9999928 magnetization augmentation part 34.7481374 magnetization free energy = -0.668809383118E+03 energy without entropy= -0.668809383118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2041181E-02 (-0.2538007E-02) number of electron 559.9999928 magnetization augmentation part 34.7511794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.668811424299E+03 energy without entropy= -0.668811424299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1855857E-03 (-0.8092949E-04) number of electron 559.9999929 magnetization augmentation part 34.7499614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 1.0367 1.7870 free energy = -0.668811238713E+03 energy without entropy= -0.668811238713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) 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-.182E+02 -.636E+02 -.719E+02 0.211E+02 0.622E+02 0.715E+01 -.289E+01 0.151E+01 0.123E-02 -.187E-02 0.217E-03 ----------------------------------------------------------------------------------------------- 0.166E-04 -.346E-04 0.199E-03 -.369E-12 -.217E-12 -.348E-12 -.622E-14 0.275E-13 0.409E-13 -.111E-06 -.350E-06 -.745E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39877 7.94162 3.75274 -0.013982 0.024762 0.048010 5.23248 8.23320 6.07121 0.007169 0.008031 0.018178 5.51814 13.05349 6.15560 -0.024671 -0.008102 0.009427 5.53951 2.78613 5.87782 0.027822 -0.009497 -0.005247 0.00283 0.08618 6.20799 0.013982 -0.024762 -0.048010 3.16912 -0.20540 3.88951 -0.007169 -0.008031 -0.018178 2.86209 5.24167 4.08291 -0.027822 0.009497 0.005247 2.88346 11.02991 3.80512 0.024671 0.008102 -0.009427 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.03858 4.27145 0.87399 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1.10050 0.056999 -0.107586 0.014070 7.79061 1.84160 3.91155 0.035629 0.106175 0.004619 7.51375 14.09236 4.17092 -0.028133 0.017605 -0.026703 7.25216 3.04063 3.08539 0.006053 -0.007550 0.075058 7.17209 13.01893 3.08393 -0.089796 0.019822 -0.013156 5.66209 -0.02184 6.38109 0.044597 0.005940 0.019507 4.22867 0.13505 6.93792 0.021563 0.003166 0.056588 ----------------------------------------------------------------------------------- total drift: 0.000017 -0.000035 0.000192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.4823342812 eV energy without entropy= -678.4823342812 energy(sigma->0) = -678.48233428 d Force = 0.1364112E-01[ 0.115E-01, 0.158E-01] d Energy = 0.1388522E-01-0.244E-03 d Force = 0.6112759E+01[ 0.612E+01, 0.611E+01] d Ewald = 0.6112758E+01 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013885 1 .order -0.013641 -0.015791 -0.011491 (g-gl).g = 0.621E-01 g.g = 0.610E-01 gl.gl = 0.110E+00 g(Force) = 0.610E-01 g(Stress)= 0.000E+00 ortho = 0.693E-02 gamma = 0.56412 trial = 0.24323 opt step = 0.89312 (harmonic = 0.89312) maximal distance =0.01444448 next E = -678.497441 (d E = -0.02899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4656419E-02 (-0.7356390E+00) number of electron 559.9999935 magnetization augmentation part 34.7345304 magnetization free energy = -0.668815895132E+03 energy without entropy= -0.668815895132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1441310E-01 (-0.1821916E-01) number of electron 559.9999935 magnetization augmentation part 34.7433258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 0.9822 free energy = -0.668830308233E+03 energy without entropy= -0.668830308233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1393138E-02 (-0.5952270E-03) number of electron 559.9999935 magnetization augmentation part 34.7393427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 1.0315 1.7890 free energy = -0.668828915095E+03 energy without entropy= -0.668828915095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2429395E-03 (-0.3734155E-03) number of electron 559.9999935 magnetization augmentation part 34.7364934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.1572 0.9098 0.9098 free energy = -0.668828672155E+03 energy without entropy= -0.668828672155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3749628E-04 (-0.6234159E-04) number of electron 559.9999935 magnetization augmentation part 34.7364934 magnetization free energy = -0.668828634659E+03 energy without entropy= -0.668828634659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5752 2 -39.0763 3 -38.2594 4 -38.5160 5 -38.5752 6 -39.0763 7 -38.5160 8 -38.2594 9 -42.3573 10 -42.2826 11 -43.6623 12 -43.2061 13 -43.6843 14 -43.6843 15 -43.2061 16 -43.6623 17 -97.7776 18 -98.1387 19 -98.2128 20 -98.8185 21 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-0.015647 0.004811 0.95909 2.03166 0.70178 0.054769 -0.104308 -0.050822 0.17879 13.01984 1.25877 -0.026322 -0.015793 0.020138 2.51071 1.76324 0.66912 -0.034181 0.017011 -0.025053 1.61953 13.56173 1.10766 0.020112 -0.111451 0.015372 7.79495 1.84235 3.91237 0.035539 -0.000834 -0.014544 7.51339 14.09140 4.16807 -0.027961 0.116162 0.008494 7.25115 3.03993 3.08856 -0.036421 0.001914 -0.016440 7.16731 13.02068 3.08343 -0.057022 0.006171 0.036466 5.66369 -0.02087 6.38552 0.020461 -0.002156 0.051004 4.22935 0.13582 6.94164 -0.000729 0.014198 0.046754 ----------------------------------------------------------------------------------- total drift: 0.000021 -0.000031 0.000228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5000160626 eV energy without entropy= -678.5000160626 energy(sigma->0) = -678.50001606 d Force = 0.1736405E-01[ 0.403E-02, 0.307E-01] d Energy = 0.1768178E-01-0.318E-03 d Force = 0.1638243E+02[ 0.164E+02, 0.163E+02] d Ewald = 0.1638243E+02 0.887E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1071198E-01 (-0.1128979E+00) number of electron 559.9999937 magnetization augmentation part 34.7382358 magnetization free energy = -0.668839384137E+03 energy without entropy= -0.668839384137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2428591E-02 (-0.2791163E-02) number of electron 559.9999937 magnetization augmentation part 34.7373146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 1.0416 free energy = -0.668841812728E+03 energy without entropy= -0.668841812728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1696141E-03 (-0.7059466E-04) number of electron 559.9999937 magnetization augmentation part 34.7379876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0248 1.9711 free energy = -0.668841643114E+03 energy without entropy= -0.668841643114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1474672E-04 (-0.4984469E-04) number of electron 559.9999937 magnetization augmentation part 34.7379876 magnetization free energy = -0.668841628367E+03 energy without entropy= -0.668841628367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5723 2 -39.0803 3 -38.2675 4 -38.5162 5 -38.5723 6 -39.0803 7 -38.5162 8 -38.2675 9 -42.3584 10 -42.2821 11 -43.6647 12 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0.018438 6.56236 6.60898 0.60348 0.080627 -0.043768 0.013692 7.80801 9.23051 0.40978 -0.054465 -0.006738 0.003093 0.95986 2.02714 0.69997 0.030045 -0.104550 -0.037492 0.17799 13.01931 1.26145 -0.014533 -0.000647 0.015784 2.51065 1.76292 0.66893 -0.000313 -0.006955 -0.009496 1.62053 13.55807 1.11024 0.024491 -0.115541 0.009552 7.79675 1.84260 3.91252 0.035692 -0.027275 -0.020000 7.51302 14.09211 4.16717 -0.021899 0.059894 0.001663 7.25049 3.03971 3.08950 -0.042118 0.000592 -0.032050 7.16517 13.02133 3.08358 -0.059229 -0.003613 0.022635 5.66442 -0.02056 6.38748 0.020779 -0.001614 0.050351 4.22957 0.13621 6.94332 0.016527 0.007181 0.048810 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.000032 0.000235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5132156464 eV energy without entropy= -678.5132156464 energy(sigma->0) = -678.51321565 d Force = 0.1294206E-01[ 0.107E-01, 0.152E-01] d Energy = 0.1319958E-01-0.258E-03 d Force = 0.8263707E+00[ 0.830E+00, 0.823E+00] d Ewald = 0.8263749E+00-0.415E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013200 1 .order -0.012942 -0.015155 -0.010729 (g-gl).g = 0.733E-01 g.g = 0.745E-01 gl.gl = 0.610E-01 g(Force) = 0.745E-01 g(Stress)= 0.000E+00 ortho = 0.619E-02 gamma = 1.20101 trial = 0.18485 opt step = 0.63286 (harmonic = 0.63286) maximal distance =0.01547715 next E = -678.525960 (d E = -0.02594) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2611064E-02 (-0.6651215E+00) number of electron 559.9999946 magnetization augmentation part 34.7388370 magnetization free energy = -0.668844254178E+03 energy without entropy= -0.668844254178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1406301E-01 (-0.1629701E-01) number of electron 559.9999946 magnetization augmentation part 34.7364764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 1.0451 free energy = -0.668858317185E+03 energy without entropy= -0.668858317185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1059078E-02 (-0.4290818E-03) number of electron 559.9999946 magnetization augmentation part 34.7374976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 1.0306 1.9545 free energy = -0.668857258107E+03 energy without entropy= -0.668857258107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1967177E-03 (-0.2977563E-03) number of electron 559.9999946 magnetization augmentation part 34.7387953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.1427 0.9315 0.9315 free energy = -0.668857061390E+03 energy without entropy= -0.668857061390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2141666E-04 (-0.5168752E-04) number of electron 559.9999946 magnetization augmentation part 34.7387953 magnetization free energy = -0.668857039973E+03 energy without entropy= -0.668857039973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.021270 0.86314 13.54725 3.10902 -0.050351 0.001796 0.038507 5.02802 6.71297 0.45863 -0.026546 -0.000946 0.118806 6.34136 8.67164 0.12302 0.025757 0.005912 0.012507 6.56755 6.60508 0.60229 0.055650 -0.024602 -0.001490 7.80592 9.22816 0.41120 -0.047985 0.015044 -0.001478 0.96173 2.01619 0.69558 -0.028118 -0.106149 -0.006384 0.17605 13.01805 1.26793 0.016730 0.039064 0.005163 2.51051 1.76214 0.66846 0.083287 -0.066468 0.028853 1.62298 13.54922 1.11650 0.032359 -0.123313 -0.003506 7.80111 1.84320 3.91288 0.037013 -0.091034 -0.033342 7.51211 14.09382 4.16500 -0.007354 -0.075555 -0.014954 7.24886 3.03917 3.09176 -0.055187 -0.003477 -0.069524 7.15998 13.02292 3.08395 -0.063687 -0.027271 -0.008730 5.66619 -0.01981 6.39225 0.019840 -0.002435 0.051393 4.23011 0.13715 6.94741 0.059326 -0.012045 0.055205 ----------------------------------------------------------------------------------- total drift: 0.000018 -0.000031 0.000231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5290104602 eV energy without entropy= -678.5290104602 energy(sigma->0) = -678.52901046 d Force = 0.1526732E-01[ 0.453E-02, 0.260E-01] d Energy = 0.1579481E-01-0.527E-03 d Force = 0.2030619E+01[ 0.205E+01, 0.201E+01] d Ewald = 0.2030665E+01-0.456E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1237800E-01 (-0.1926924E+00) number of electron 559.9999944 magnetization augmentation part 34.7427534 magnetization free energy = -0.668869439392E+03 energy without entropy= -0.668869439392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4175235E-02 (-0.4882960E-02) number of electron 559.9999944 magnetization augmentation part 34.7401668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 1.0784 free energy = -0.668873614627E+03 energy without entropy= -0.668873614627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3505594E-03 (-0.1343596E-03) number of electron 559.9999944 magnetization augmentation part 34.7412279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 1.0225 2.0178 free energy = -0.668873264068E+03 energy without entropy= -0.668873264068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1005691E-04 (-0.8996511E-04) number of electron 559.9999944 magnetization augmentation part 34.7412279 magnetization free energy = -0.668873254011E+03 energy without entropy= -0.668873254011E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5721 2 -39.0882 3 -38.2844 4 -38.5232 5 -38.5721 6 -39.0882 7 -38.5232 8 -38.2844 9 -42.3593 10 -42.2800 11 -43.6710 12 -43.2226 13 -43.6916 14 -43.6916 15 -43.2226 16 -43.6710 17 -97.7711 18 -98.1307 19 -98.1875 20 -98.8259 21 -98.1307 22 -97.7711 23 -98.8259 24 -98.1875 25 -97.6363 26 -96.8047 27 -97.2867 28 -96.4233 29 -97.6363 30 -96.8047 31 -96.4233 32 -97.2867 33 -77.4608 34 -78.6539 35 -77.7448 36 -77.7972 37 -77.1188 38 -77.8496 39 -77.2932 40 -77.4601 41 -78.0473 42 -78.4893 43 -78.2519 44 -78.4732 45 -77.5516 46 -77.8875 47 -77.6479 48 -78.1853 49 -79.2747 50 -80.0262 51 -78.3453 52 -78.3540 53 -78.4187 54 -78.2336 55 -77.9514 56 -79.1990 57 -78.5784 58 -78.7784 59 -77.6236 60 -78.6539 61 -77.4608 62 -77.7972 63 -77.7448 64 -77.8496 65 -77.1188 66 -77.4601 67 -77.2932 68 -78.4893 69 -78.0473 70 -78.4732 71 -78.2519 72 -77.8875 73 -77.5516 74 -78.1853 75 -77.6479 76 -79.2747 77 -80.0262 78 -78.3540 79 -78.3453 80 -78.2336 81 -78.4187 82 -79.1990 83 -77.9514 84 -78.7784 85 -78.5784 86 -77.6236 87 -42.1307 88 -42.9919 89 -43.2631 90 -43.9036 91 -42.2033 92 -41.5297 93 -41.2825 94 -41.6310 95 -41.4207 96 -42.1513 97 -41.6337 98 -41.7394 99 -41.4464 100 -42.7965 101 -41.7082 102 -42.4230 103 -42.3225 104 -42.4583 105 -41.9874 106 -42.2175 107 -41.7888 108 -41.2781 109 -42.1308 110 -42.9919 111 -43.2631 112 -43.9036 113 -41.5297 114 -42.2033 115 -41.6310 116 -41.2825 117 -42.1512 118 -41.4207 119 -41.7394 120 -41.6336 121 -42.7964 122 -41.4464 123 -42.4230 124 -41.7082 125 -42.4582 126 -42.3225 127 -42.2174 128 -41.9873 129 -41.7888 130 -41.2781 E-fermi : -3.4232 XC(G=0): -4.1655 alpha+bet : -3.3226 Fermi energy: -3.4231960409 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2525 0.00000 302 3.2815 0.00000 303 3.2966 0.00000 304 3.3352 0.00000 305 3.3439 0.00000 306 3.3829 0.00000 307 3.4306 0.00000 308 3.4615 0.00000 309 3.5117 0.00000 310 3.5159 0.00000 311 3.5540 0.00000 312 3.5791 0.00000 313 3.6274 0.00000 314 3.6613 0.00000 315 3.6865 0.00000 316 3.7302 0.00000 317 3.8097 0.00000 318 3.8161 0.00000 319 3.8747 0.00000 320 3.8830 0.00000 321 3.9693 0.00000 322 3.9798 0.00000 323 3.9953 0.00000 324 4.0379 0.00000 325 4.0446 0.00000 326 4.0476 0.00000 327 4.0918 0.00000 328 4.1284 0.00000 329 4.1820 0.00000 330 4.1903 0.00000 331 4.2164 0.00000 332 4.2517 0.00000 333 4.2726 0.00000 334 4.3170 0.00000 335 4.3190 0.00000 336 4.3448 0.00000 337 4.3708 0.00000 338 4.4320 0.00000 339 4.4563 0.00000 340 4.4964 0.00000 341 4.5201 0.00000 342 4.5243 0.00000 343 4.5387 0.00000 344 4.5733 0.00000 345 4.5820 0.00000 346 4.6381 0.00000 347 4.6486 0.00000 348 4.6883 0.00000 349 4.7049 0.00000 350 4.7121 0.00000 351 4.7399 0.00000 352 4.7626 0.00000 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-22.4087 2.00000 49 -22.3545 2.00000 50 -22.3543 2.00000 51 -22.3360 2.00000 52 -22.3315 2.00000 53 -22.2995 2.00000 54 -22.2969 2.00000 55 -22.0790 2.00000 56 -22.0789 2.00000 57 -22.0483 2.00000 58 -22.0477 2.00000 59 -21.9780 2.00000 60 -21.9758 2.00000 61 -21.9182 2.00000 62 -21.9151 2.00000 63 -17.2814 2.00000 64 -17.2813 2.00000 65 -16.9801 2.00000 66 -16.9789 2.00000 67 -16.4350 2.00000 68 -16.4332 2.00000 69 -16.1160 2.00000 70 -16.1156 2.00000 71 -15.3805 2.00000 72 -15.3799 2.00000 73 -15.2682 2.00000 74 -15.2682 2.00000 75 -15.2560 2.00000 76 -15.2550 2.00000 77 -14.8994 2.00000 78 -14.8838 2.00000 79 -14.8644 2.00000 80 -14.8624 2.00000 81 -14.8609 2.00000 82 -14.8170 2.00000 83 -14.8055 2.00000 84 -14.8045 2.00000 85 -14.7983 2.00000 86 -14.7807 2.00000 87 -14.7143 2.00000 88 -14.7071 2.00000 89 -14.5938 2.00000 90 -14.5636 2.00000 91 -14.5276 2.00000 92 -14.5208 2.00000 93 -14.5051 2.00000 94 -14.4742 2.00000 95 -12.9294 2.00000 96 -12.9086 2.00000 97 -12.7615 2.00000 98 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0.050358 -0.008226 0.048998 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.000040 0.000220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5443162187 eV energy without entropy= -678.5443162187 energy(sigma->0) = -678.54431622 d Force = 0.1485068E-01[ 0.115E-01, 0.182E-01] d Energy = 0.1530576E-01-0.455E-03 d Force = 0.1718840E+01[ 0.172E+01, 0.172E+01] d Ewald = 0.1718840E+01 0.294E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015306 1 .order -0.014851 -0.018236 -0.011465 (g-gl).g = 0.733E-01 g.g = 0.743E-01 gl.gl = 0.745E-01 g(Force) = 0.743E-01 g(Stress)= 0.000E+00 ortho = 0.101E-01 gamma = 0.98323 trial = 0.21654 opt step = 0.42186 (harmonic = 0.58315) maximal distance =0.01230418 next E = -678.550140 (d E = -0.02113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6594104E-02 (-0.1744113E+00) number of electron 559.9999944 magnetization augmentation part 34.7462956 magnetization free energy = -0.668879858172E+03 energy without entropy= -0.668879858172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3748022E-02 (-0.4447080E-02) number of electron 559.9999944 magnetization augmentation part 34.7437171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0862 1.0862 free energy = -0.668883606195E+03 energy without entropy= -0.668883606195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3469323E-03 (-0.1248646E-03) number of electron 559.9999944 magnetization augmentation part 34.7448116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 1.0150 2.0380 free energy = -0.668883259262E+03 energy without entropy= -0.668883259262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2135138E-04 (-0.8929232E-04) number of electron 559.9999944 magnetization augmentation part 34.7448116 magnetization free energy = -0.668883237911E+03 energy without entropy= -0.668883237911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5759 2 -39.0875 3 -38.2829 4 -38.5170 5 -38.5759 6 -39.0875 7 -38.5170 8 -38.2829 9 -42.3588 10 -42.2739 11 -43.6689 12 -43.2364 13 -43.6948 14 -43.6948 15 -43.2364 16 -43.6689 17 -97.7694 18 -98.1282 19 -98.1777 20 -98.8284 21 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2.00000 275 -4.0058 2.00000 276 -3.9781 2.00000 277 -3.9674 2.00000 278 -3.9636 2.00000 279 -3.6690 2.00000 280 -3.6595 2.00000 281 0.7089 0.00000 282 0.8977 0.00000 283 1.3030 0.00000 284 1.4139 0.00000 285 1.8337 0.00000 286 1.8426 0.00000 287 2.1390 0.00000 288 2.3761 0.00000 289 2.6178 0.00000 290 2.6386 0.00000 291 2.6833 0.00000 292 2.7251 0.00000 293 2.7623 0.00000 294 2.8589 0.00000 295 2.8808 0.00000 296 3.0092 0.00000 297 3.0988 0.00000 298 3.1120 0.00000 299 3.1639 0.00000 300 3.2111 0.00000 301 3.2576 0.00000 302 3.2833 0.00000 303 3.2933 0.00000 304 3.3358 0.00000 305 3.3458 0.00000 306 3.3862 0.00000 307 3.4315 0.00000 308 3.4630 0.00000 309 3.5136 0.00000 310 3.5161 0.00000 311 3.5532 0.00000 312 3.5788 0.00000 313 3.6336 0.00000 314 3.6595 0.00000 315 3.6881 0.00000 316 3.7341 0.00000 317 3.8107 0.00000 318 3.8154 0.00000 319 3.8772 0.00000 320 3.8863 0.00000 321 3.9667 0.00000 322 3.9817 0.00000 323 3.9981 0.00000 324 4.0366 0.00000 325 4.0487 0.00000 326 4.0522 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1.46089 0.014291 -0.035936 0.006424 7.71753 2.81878 3.93030 -0.020690 -0.001209 -0.015337 7.58738 13.13671 3.96535 -0.020319 0.073465 -0.022383 5.11480 -0.24638 7.17028 -0.008956 -0.030507 0.010060 -0.00690 8.14121 8.35708 0.018974 0.019410 0.003776 0.83062 9.33723 8.98716 0.008951 -0.022851 -0.015260 2.35485 6.64094 0.30549 -0.041654 -0.015685 -0.052405 2.88763 6.17386 -1.12306 0.021234 0.032623 -0.028553 6.96855 10.40445 5.28782 0.017976 0.086014 0.001136 6.73750 5.40779 4.98270 0.064471 -0.068352 0.067543 7.54257 10.54183 6.84848 0.030847 -0.012953 -0.030959 7.57710 5.75076 6.27929 -0.018888 -0.084542 -0.009393 2.05981 15.41435 9.83642 -0.029994 -0.026810 -0.004357 3.36955 1.31236 9.49362 -0.059947 -0.033370 -0.081178 0.59858 14.85712 9.54825 0.023896 -0.020377 0.010635 1.82812 1.42684 9.35957 -0.038888 0.006287 0.012311 8.22701 11.06573 8.68669 -0.024470 -0.029261 0.013251 7.43872 6.02392 9.26934 0.031328 0.080827 0.002250 6.77570 10.54489 8.83850 -0.015943 0.126151 0.000893 5.88954 6.26774 9.29211 -0.074752 0.049123 -0.019190 0.89048 9.98954 5.79804 0.011057 0.022835 0.001526 0.59570 6.18589 6.04818 -0.026360 -0.041594 0.028246 1.24772 11.05957 6.87661 0.054989 0.029080 0.004084 1.15536 4.98919 6.86828 0.000158 0.020392 -0.018142 2.73337 8.04696 3.56302 -0.018843 0.000869 -0.050029 4.16978 7.89002 3.00840 -0.042809 0.005019 -0.043513 8.40850 -0.11341 1.60364 -0.018974 -0.019410 -0.003776 7.57099 -1.30943 0.97357 -0.008951 0.022851 0.015260 6.04676 1.38686 9.65523 0.041654 0.015685 0.052405 5.51397 1.85394 11.08379 -0.021234 -0.032623 0.028553 1.66410 2.62001 4.97803 -0.064471 0.068352 -0.067543 1.43305 13.67895 4.67291 -0.017976 -0.086014 -0.001136 0.82450 2.27704 3.68143 0.018888 0.084542 0.009393 0.85903 13.54157 3.11225 -0.030847 0.012953 0.030959 5.03205 6.71544 0.46711 0.059947 0.033370 0.081178 6.34179 8.66905 0.12431 0.029994 0.026810 0.004357 6.57348 6.60096 0.60115 0.038888 -0.006287 -0.012311 7.80302 9.22628 0.41247 -0.023896 0.020377 -0.010635 0.96288 2.00388 0.69139 -0.031328 -0.080827 -0.002250 0.17459 13.01767 1.27404 0.024470 0.029261 -0.013251 2.51206 1.76006 0.66861 0.074752 -0.049123 0.019190 1.62590 13.53851 1.12223 0.015943 -0.126151 -0.000893 7.80590 1.84191 3.91254 0.026360 0.041594 -0.028246 7.51113 14.09386 4.16268 -0.011057 -0.022835 -0.001526 7.24624 3.03861 3.09245 -0.000158 -0.020392 0.018142 7.15389 13.02383 3.08411 -0.054989 -0.029080 -0.004084 5.66823 -0.01916 6.39771 0.018843 -0.000869 0.050029 4.23182 0.13778 6.95232 0.042809 -0.005019 0.043513 ----------------------------------------------------------------------------------- total drift: 0.000021 -0.000046 0.000202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5533971491 eV energy without entropy= -678.5533971491 energy(sigma->0) = -678.55339715 d Force = 0.8245862E-02[ 0.562E-02, 0.109E-01] d Energy = 0.9080930E-02-0.835E-03 d Force = 0.1633763E+01[ 0.164E+01, 0.163E+01] d Ewald = 0.1633763E+01 0.501E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8940052E-02 (-0.6959478E+00) number of electron 559.9999951 magnetization augmentation part 34.7545244 magnetization free energy = -0.668874319210E+03 energy without entropy= -0.668874319210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1482660E-01 (-0.1750818E-01) number of electron 559.9999951 magnetization augmentation part 34.7499607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 1.0907 free energy = -0.668889145806E+03 energy without entropy= -0.668889145806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1408210E-02 (-0.4919922E-03) number of electron 559.9999951 magnetization augmentation part 34.7516324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 1.0194 2.0299 free energy = -0.668887737596E+03 energy without entropy= -0.668887737596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1547160E-03 (-0.3424244E-03) number of electron 559.9999951 magnetization augmentation part 34.7534931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.1722 0.9999 0.9999 free energy = -0.668887582880E+03 energy without entropy= -0.668887582880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4046228E-04 (-0.6478910E-04) number of electron 559.9999951 magnetization augmentation part 34.7534931 magnetization free energy = -0.668887542418E+03 energy without entropy= -0.668887542418E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5833 2 -39.0851 3 -38.2785 4 -38.5038 5 -38.5833 6 -39.0851 7 -38.5038 8 -38.2785 9 -42.3571 10 -42.2619 11 -43.6653 12 -43.2632 13 -43.7007 14 -43.7007 15 -43.2632 16 -43.6653 17 -97.7662 18 -98.1234 19 -98.1593 20 -98.8329 21 -98.1234 22 -97.7662 23 -98.8329 24 -98.1594 25 -97.6347 26 -96.8082 27 -97.3053 28 -96.4192 29 -97.6347 30 -96.8082 31 -96.4192 32 -97.3053 33 -77.4142 34 -78.6863 35 -77.7635 36 -77.7633 37 -77.0508 38 -77.8168 39 -77.3369 40 -77.4903 41 -78.0235 42 -78.4842 43 -78.2735 44 -78.5143 45 -77.5427 46 -77.8891 47 -77.6144 48 -78.1378 49 -79.2725 50 -80.0235 51 -78.3583 52 -78.3510 53 -78.4336 54 -78.2514 55 -77.9285 56 -79.1899 57 -78.5804 58 -78.7722 59 -77.6354 60 -78.6863 61 -77.4142 62 -77.7633 63 -77.7635 64 -77.8168 65 -77.0508 66 -77.4903 67 -77.3369 68 -78.4842 69 -78.0235 70 -78.5143 71 -78.2735 72 -77.8891 73 -77.5427 74 -78.1378 75 -77.6144 76 -79.2725 77 -80.0235 78 -78.3510 79 -78.3583 80 -78.2514 81 -78.4336 82 -79.1899 83 -77.9285 84 -78.7722 85 -78.5804 86 -77.6354 87 -42.1092 88 -43.0103 89 -43.2970 90 -43.9316 91 -42.2255 92 -41.5160 93 -41.2922 94 -41.6374 95 -41.4109 96 -42.1304 97 -41.6641 98 -41.7423 99 -41.4409 100 -42.7854 101 -41.6700 102 -42.4020 103 -42.3412 104 -42.4025 105 -41.9995 106 -42.1822 107 -41.7981 108 -41.2974 109 -42.1092 110 -43.0103 111 -43.2970 112 -43.9317 113 -41.5161 114 -42.2255 115 -41.6374 116 -41.2923 117 -42.1304 118 -41.4109 119 -41.7424 120 -41.6641 121 -42.7854 122 -41.4410 123 -42.4020 124 -41.6701 125 -42.4025 126 -42.3412 127 -42.1821 128 -41.9994 129 -41.7981 130 -41.2975 E-fermi : -3.3001 XC(G=0): -4.1553 alpha+bet : -3.3226 Fermi energy: -3.3001480331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8107 2.00000 2 -31.8107 2.00000 3 -31.3175 2.00000 4 -31.3175 2.00000 5 -31.2564 2.00000 6 -31.2495 2.00000 7 -31.0068 2.00000 8 -31.0013 2.00000 9 -27.2565 2.00000 10 -27.2554 2.00000 11 -26.6462 2.00000 12 -26.6456 2.00000 13 -26.5329 2.00000 14 -26.5310 2.00000 15 -26.2093 2.00000 16 -26.2075 2.00000 17 -24.6380 2.00000 18 -24.6380 2.00000 19 -23.8608 2.00000 20 -23.8607 2.00000 21 -23.8186 2.00000 22 -23.8185 2.00000 23 -23.5396 2.00000 24 -23.5046 2.00000 25 -23.3566 2.00000 26 -23.3246 2.00000 27 -23.3175 2.00000 28 -23.3110 2.00000 29 -23.1561 2.00000 30 -23.1561 2.00000 31 -23.0463 2.00000 32 -23.0321 2.00000 33 -23.0072 2.00000 34 -22.9989 2.00000 35 -22.9448 2.00000 36 -22.9387 2.00000 37 -22.7411 2.00000 38 -22.7409 2.00000 39 -22.7304 2.00000 40 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2.00000 139 -9.6074 2.00000 140 -9.5188 2.00000 141 -9.3140 2.00000 142 -9.2901 2.00000 143 -9.2460 2.00000 144 -9.2446 2.00000 145 -9.1787 2.00000 146 -9.1717 2.00000 147 -9.0830 2.00000 148 -9.0801 2.00000 149 -8.8816 2.00000 150 -8.8765 2.00000 151 -8.8114 2.00000 152 -8.8066 2.00000 153 -8.7694 2.00000 154 -8.6787 2.00000 155 -8.6470 2.00000 156 -8.6143 2.00000 157 -8.6141 2.00000 158 -8.3410 2.00000 159 -8.2238 2.00000 160 -8.1955 2.00000 161 -8.0190 2.00000 162 -7.9792 2.00000 163 -7.9226 2.00000 164 -7.8225 2.00000 165 -7.8198 2.00000 166 -7.7572 2.00000 167 -7.4045 2.00000 168 -7.3839 2.00000 169 -7.2076 2.00000 170 -7.1997 2.00000 171 -7.1717 2.00000 172 -7.1464 2.00000 173 -7.1219 2.00000 174 -7.1086 2.00000 175 -7.0098 2.00000 176 -6.9880 2.00000 177 -6.9297 2.00000 178 -6.9231 2.00000 179 -6.8698 2.00000 180 -6.8590 2.00000 181 -6.8341 2.00000 182 -6.7917 2.00000 183 -6.7776 2.00000 184 -6.7633 2.00000 185 -6.7272 2.00000 186 -6.7035 2.00000 187 -6.6461 2.00000 188 -6.6270 2.00000 189 -6.5374 2.00000 190 -6.4944 2.00000 191 -6.4466 2.00000 192 -6.4446 2.00000 193 -6.4397 2.00000 194 -6.4029 2.00000 195 -6.3808 2.00000 196 -6.3420 2.00000 197 -6.3378 2.00000 198 -6.3318 2.00000 199 -6.2683 2.00000 200 -6.2545 2.00000 201 -6.2111 2.00000 202 -6.1898 2.00000 203 -6.1803 2.00000 204 -6.1624 2.00000 205 -6.1056 2.00000 206 -6.0767 2.00000 207 -6.0376 2.00000 208 -6.0241 2.00000 209 -6.0086 2.00000 210 -6.0037 2.00000 211 -5.9094 2.00000 212 -5.8994 2.00000 213 -5.8647 2.00000 214 -5.7990 2.00000 215 -5.7724 2.00000 216 -5.7625 2.00000 217 -5.7569 2.00000 218 -5.7082 2.00000 219 -5.6559 2.00000 220 -5.6138 2.00000 221 -5.6045 2.00000 222 -5.5483 2.00000 223 -5.5368 2.00000 224 -5.5048 2.00000 225 -5.4943 2.00000 226 -5.4725 2.00000 227 -5.4400 2.00000 228 -5.4278 2.00000 229 -5.3365 2.00000 230 -5.3340 2.00000 231 -5.2632 2.00000 232 -5.2479 2.00000 233 -5.2257 2.00000 234 -5.1520 2.00000 235 -5.1111 2.00000 236 -5.0548 2.00000 237 -5.0361 2.00000 238 -4.9925 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-.650E-03 0.129E-02 ----------------------------------------------------------------------------------------------- 0.206E-04 -.457E-04 0.130E-03 0.213E-12 0.263E-12 -.504E-11 -.355E-14 0.187E-13 0.744E-13 -.105E-05 -.955E-06 0.359E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39367 7.95257 3.77141 0.002287 -0.026767 0.035987 5.23560 8.23763 6.07510 -0.000017 -0.032546 0.005164 5.50680 13.05343 6.15495 0.026386 0.000202 0.019008 5.54355 2.78260 5.87648 0.017927 -0.000155 -0.000839 0.00794 0.07523 6.18931 -0.002287 0.026767 -0.035987 3.16600 -0.20983 3.88562 0.000017 0.032546 -0.005164 2.85805 5.24520 4.08425 -0.017927 0.000155 0.000839 2.89480 11.02997 3.80578 -0.026386 -0.000202 -0.019008 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.03672 4.26885 0.85904 -0.043114 -0.052223 -0.009205 1.71086 13.06007 8.51989 0.040748 -0.016877 0.020191 5.82925 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3.55770 -0.017190 0.000639 -0.050692 4.16811 7.88940 3.00363 -0.028430 -0.000795 -0.032871 8.40768 -0.11314 1.60414 -0.052695 -0.040651 -0.024646 7.56779 -1.31113 0.97641 -0.002557 -0.013489 0.012959 6.05458 1.38590 9.66353 0.078074 -0.053396 0.017908 5.51332 1.85475 11.08827 -0.026567 -0.065536 0.095309 1.66152 2.62288 4.97857 -0.070050 0.077607 -0.088868 1.43666 13.67636 4.67192 -0.009391 -0.074865 0.019558 0.82604 2.27851 3.67983 0.011742 0.078145 -0.002435 0.85504 13.53603 3.11539 -0.011049 0.023790 0.022824 5.03599 6.71785 0.47537 0.144913 0.065898 0.043860 6.34221 8.66653 0.12555 0.034189 0.047387 -0.004227 6.57925 6.59696 0.60005 0.020606 0.012632 -0.022644 7.80019 9.22446 0.41372 -0.001182 0.025457 -0.020130 0.96401 1.99190 0.68731 -0.032307 -0.054847 0.000650 0.17317 13.01731 1.27998 0.034219 0.020826 -0.030737 2.51358 1.75803 0.66876 0.066513 -0.033106 0.010505 1.62875 13.52809 1.12780 -0.002404 -0.128147 0.003429 7.81057 1.84065 3.91221 0.014945 0.168456 -0.022202 7.51016 14.09391 4.16043 -0.014875 0.028371 0.011165 7.24368 3.03805 3.09311 0.053842 -0.036009 0.103082 7.14795 13.02471 3.08427 -0.045853 -0.030395 0.002569 5.67021 -0.01853 6.40302 0.017190 -0.000639 0.050692 4.23349 0.13840 6.95710 0.028430 0.000795 0.032871 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.000047 0.000166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5557774367 eV energy without entropy= -678.5557774367 energy(sigma->0) = -678.55577744 d Force = 0.1777314E-02[-0.769E-02, 0.112E-01] d Energy = 0.2380288E-02-0.603E-03 d Force = 0.3279027E+01[ 0.329E+01, 0.327E+01] d Ewald = 0.3279037E+01-0.926E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1423649E-02 (-0.1145403E+00) number of electron 559.9999948 magnetization augmentation part 34.7487285 magnetization free energy = -0.668886159231E+03 energy without entropy= -0.668886159231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2405581E-02 (-0.2852036E-02) number of electron 559.9999948 magnetization augmentation part 34.7507978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 1.0636 free energy = -0.668888564812E+03 energy without entropy= -0.668888564812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2023956E-03 (-0.8224278E-04) number of electron 559.9999948 magnetization augmentation part 34.7496076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 1.0346 1.9824 free energy = -0.668888362417E+03 energy without entropy= -0.668888362417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8512419E-05 (-0.5660839E-04) number of electron 559.9999948 magnetization augmentation part 34.7496076 magnetization free energy = -0.668888370929E+03 energy without entropy= -0.668888370929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5811 2 -39.0848 3 -38.2786 4 -38.5064 5 -38.5811 6 -39.0848 7 -38.5065 8 -38.2786 9 -42.3581 10 -42.2649 11 -43.6654 12 -43.2554 13 -43.6980 14 -43.6980 15 -43.2554 16 -43.6654 17 -97.7680 18 -98.1244 19 -98.1728 20 -98.8295 21 -98.1244 22 -97.7680 23 -98.8294 24 -98.1728 25 -97.6346 26 -96.8061 27 -97.3009 28 -96.4204 29 -97.6346 30 -96.8061 31 -96.4204 32 -97.3009 33 -77.4296 34 -78.6811 35 -77.7545 36 -77.7721 37 -77.0668 38 -77.8224 39 -77.3302 40 -77.4801 41 -78.0303 42 -78.4831 43 -78.2613 44 -78.5018 45 -77.5465 46 -77.8914 47 -77.6230 48 -78.1503 49 -79.2723 50 -80.0210 51 -78.3577 52 -78.3532 53 -78.4336 54 -78.2487 55 -77.9283 56 -79.1904 57 -78.5776 58 -78.7736 59 -77.6344 60 -78.6811 61 -77.4297 62 -77.7721 63 -77.7545 64 -77.8224 65 -77.0668 66 -77.4801 67 -77.3302 68 -78.4831 69 -78.0303 70 -78.5018 71 -78.2613 72 -77.8914 73 -77.5465 74 -78.1503 75 -77.6230 76 -79.2723 77 -80.0209 78 -78.3532 79 -78.3577 80 -78.2487 81 -78.4336 82 -79.1904 83 -77.9283 84 -78.7736 85 -78.5776 86 -77.6344 87 -42.1141 88 -43.0058 89 -43.2863 90 -43.9239 91 -42.2212 92 -41.5183 93 -41.2878 94 -41.6343 95 -41.4186 96 -42.1401 97 -41.6591 98 -41.7474 99 -41.4395 100 -42.7881 101 -41.6773 102 -42.4069 103 -42.3368 104 -42.4167 105 -41.9966 106 -42.1910 107 -41.7963 108 -41.2931 109 -42.1141 110 -43.0059 111 -43.2863 112 -43.9240 113 -41.5183 114 -42.2212 115 -41.6343 116 -41.2879 117 -42.1400 118 -41.4186 119 -41.7475 120 -41.6590 121 -42.7881 122 -41.4396 123 -42.4069 124 -41.6774 125 -42.4166 126 -42.3367 127 -42.1909 128 -41.9965 129 -41.7964 130 -41.2931 E-fermi : -3.4193 XC(G=0): -4.1548 alpha+bet : -3.3226 Fermi energy: -3.4193074307 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8105 2.00000 2 -31.8105 2.00000 3 -31.3154 2.00000 4 -31.3154 2.00000 5 -31.2589 2.00000 6 -31.2520 2.00000 7 -31.0069 2.00000 8 -31.0015 2.00000 9 -27.2574 2.00000 10 -27.2562 2.00000 11 -26.6297 2.00000 12 -26.6292 2.00000 13 -26.5342 2.00000 14 -26.5322 2.00000 15 -26.2079 2.00000 16 -26.2061 2.00000 17 -24.6321 2.00000 18 -24.6321 2.00000 19 -23.8634 2.00000 20 -23.8632 2.00000 21 -23.8194 2.00000 22 -23.8194 2.00000 23 -23.5454 2.00000 24 -23.5097 2.00000 25 -23.3531 2.00000 26 -23.3182 2.00000 27 -23.3133 2.00000 28 -23.3066 2.00000 29 -23.1567 2.00000 30 -23.1566 2.00000 31 -23.0441 2.00000 32 -23.0297 2.00000 33 -23.0192 2.00000 34 -23.0118 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1.62759 13.53232 1.12554 0.006892 -0.129018 0.001481 7.80867 1.84116 3.91234 0.019724 0.117601 -0.024376 7.51055 14.09389 4.16134 -0.013888 0.008951 0.005588 7.24472 3.03828 3.09284 0.032179 -0.029447 0.069096 7.15036 13.02435 3.08421 -0.050511 -0.029379 -0.001187 5.66941 -0.01878 6.40086 0.017588 -0.001224 0.051687 4.23281 0.13815 6.95516 0.035192 -0.002003 0.037884 ----------------------------------------------------------------------------------- total drift: 0.000022 -0.000047 0.000158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5574060567 eV energy without entropy= -678.5574060567 energy(sigma->0) = -678.55740606 d Force = 0.1165945E-02[-0.790E-03, 0.312E-02] d Energy = 0.1628620E-02-0.463E-03 d Force =-0.1333468E+01[-0.133E+01,-0.133E+01] d Ewald =-0.1333469E+01 0.565E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8559620E-02 (-0.1791918E+00) number of electron 559.9999947 magnetization augmentation part 34.7522551 magnetization free energy = -0.668896922037E+03 energy without entropy= -0.668896922037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3743942E-02 (-0.4230721E-02) number of electron 559.9999947 magnetization augmentation part 34.7521358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 0.9569 free energy = -0.668900665978E+03 energy without entropy= -0.668900665978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2304197E-03 (-0.1013033E-03) number of electron 559.9999947 magnetization augmentation part 34.7520873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 1.0305 1.7430 free energy = -0.668900435559E+03 energy without entropy= -0.668900435559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3949895E-04 (-0.8196125E-04) number of electron 559.9999947 magnetization augmentation part 34.7520873 magnetization free energy = -0.668900396060E+03 energy without entropy= -0.668900396060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5817 2 -39.0868 3 -38.2832 4 -38.5081 5 -38.5817 6 -39.0868 7 -38.5081 8 -38.2832 9 -42.3569 10 -42.2648 11 -43.6636 12 -43.2605 13 -43.6959 14 -43.6959 15 -43.2605 16 -43.6636 17 -97.7676 18 -98.1222 19 -98.1717 20 -98.8317 21 -98.1222 22 -97.7676 23 -98.8317 24 -98.1717 25 -97.6332 26 -96.8072 27 -97.3038 28 -96.4170 29 -97.6332 30 -96.8072 31 -96.4170 32 -97.3038 33 -77.4299 34 -78.6734 35 -77.7567 36 -77.7693 37 -77.0864 38 -77.8246 39 -77.3143 40 -77.4724 41 -78.0283 42 -78.4899 43 -78.2729 44 -78.4996 45 -77.5402 46 -77.8886 47 -77.6266 48 -78.1558 49 -79.2716 50 -80.0224 51 -78.3592 52 -78.3588 53 -78.4320 54 -78.2500 55 -77.9332 56 -79.1897 57 -78.5780 58 -78.7743 59 -77.6357 60 -78.6734 61 -77.4299 62 -77.7693 63 -77.7567 64 -77.8246 65 -77.0864 66 -77.4724 67 -77.3143 68 -78.4899 69 -78.0283 70 -78.4996 71 -78.2729 72 -77.8886 73 -77.5402 74 -78.1558 75 -77.6266 76 -79.2716 77 -80.0224 78 -78.3588 79 -78.3592 80 -78.2500 81 -78.4320 82 -79.1897 83 -77.9332 84 -78.7743 85 -78.5780 86 -77.6357 87 -42.1100 88 -43.0073 89 -43.2930 90 -43.9221 91 -42.2377 92 -41.5392 93 -41.2932 94 -41.6538 95 -41.4206 96 -42.1385 97 -41.6613 98 -41.7437 99 -41.4463 100 -42.7788 101 -41.6697 102 -42.3968 103 -42.3435 104 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1.99034 0.68694 -0.011149 -0.045591 -0.008403 0.17327 13.01744 1.28033 0.018057 0.010025 -0.034059 2.51424 1.75755 0.66888 0.052652 -0.020790 0.003708 1.62905 13.52621 1.12831 -0.009111 -0.121177 0.006174 7.81113 1.84141 3.91200 0.017711 0.123541 -0.025092 7.50997 14.09398 4.16027 -0.016833 0.042431 0.012070 7.24370 3.03778 3.09368 0.032471 -0.028781 0.065474 7.14705 13.02457 3.08428 -0.048411 -0.028882 -0.004171 5.67052 -0.01848 6.40388 0.018819 0.000338 0.047686 4.23390 0.13844 6.95780 0.018791 0.004540 0.029691 ----------------------------------------------------------------------------------- total drift: 0.000019 -0.000049 0.000150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5699941734 eV energy without entropy= -678.5699941734 energy(sigma->0) = -678.56999417 d Force = 0.1246089E-01[ 0.103E-01, 0.146E-01] d Energy = 0.1258812E-01-0.127E-03 d Force = 0.4142870E+01[ 0.416E+01, 0.413E+01] d Ewald = 0.4142866E+01 0.439E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012588 1 .order -0.012461 -0.014611 -0.010311 (g-gl).g = 0.977E-01 g.g = 0.883E-01 gl.gl = 0.743E-01 g(Force) = 0.883E-01 g(Stress)= 0.000E+00 ortho = 0.474E-02 gamma = 1.31484 trial = 0.15452 opt step = 0.52497 (harmonic = 0.52497) maximal distance =0.02182325 next E = -678.582226 (d E = -0.02482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2660942E-02 (-0.1035664E+01) number of electron 559.9999947 magnetization augmentation part 34.7597059 magnetization free energy = -0.668897774617E+03 energy without entropy= -0.668897774617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2180853E-01 (-0.2501242E-01) number of electron 559.9999947 magnetization augmentation part 34.7595486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 0.9609 free energy = -0.668919583143E+03 energy without entropy= -0.668919583143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1411422E-02 (-0.6112548E-03) number of electron 559.9999947 magnetization augmentation part 34.7586274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 1.0106 1.7331 free energy = -0.668918171721E+03 energy without entropy= -0.668918171721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1830374E-03 (-0.5049945E-03) number of electron 559.9999947 magnetization augmentation part 34.7590371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.9848 0.9370 0.9370 free energy = -0.668917988684E+03 energy without entropy= -0.668917988684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4649193E-04 (-0.8098881E-04) number of electron 559.9999947 magnetization augmentation part 34.7590371 magnetization free energy = -0.668917942192E+03 energy without entropy= -0.668917942192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5827 2 -39.0917 3 -38.2967 4 -38.5110 5 -38.5827 6 -39.0917 7 -38.5110 8 -38.2967 9 -42.3544 10 -42.2641 11 -43.6568 12 -43.2760 13 -43.6908 14 -43.6908 15 -43.2760 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105419.13702105130.46973************ -410.31730 75.96130 832.19778 Hartree114642.63536114343.43749************ -258.64745 -11.54313 561.68563 E(xc) -2506.70395 -2507.59046 -2507.48616 0.06798 -0.31656 2.70732 Local ************************214747.81225 652.14053 -66.78252 -1325.24493 n-local -672.28590 -676.37890 -680.92476 -2.16342 5.81092 -2.38742 augment 155.05678 156.53137 163.24509 1.07309 -0.77001 -3.33595 Kinetic 10197.53939 10235.83987 10284.22596 23.51205 -0.07202 -63.61617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.94208 -10.55402 -8.16204 -0.53351 0.07982 0.57393 ------------------------------------------------------------------------------------- Total 0.68358 7.33161 -1.48270 5.13197 2.36779 2.58018 in kB 0.30888 3.31285 -0.66997 2.31892 1.06991 1.16587 external pressure = 0.98 kB 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7.79633 9.22272 0.41488 0.054971 0.021250 -0.011542 0.96461 1.97494 0.68210 0.042627 0.003528 -0.028703 0.17213 13.01740 1.28695 -0.009965 -0.023160 -0.057765 2.51728 1.75442 0.66931 0.010458 0.024667 -0.021659 1.63255 13.51154 1.13494 -0.049552 -0.103696 0.018548 7.81701 1.84202 3.91116 0.013186 0.139162 -0.026202 7.50859 14.09420 4.15769 -0.024979 0.125485 0.026002 7.24124 3.03660 3.09571 0.033936 -0.026745 0.056345 7.13910 13.02510 3.08445 -0.043324 -0.026002 -0.010306 5.67319 -0.01775 6.41111 0.019701 0.001062 0.044619 4.23650 0.13913 6.96415 -0.016111 0.017710 0.014564 ----------------------------------------------------------------------------------- total drift: 0.000006 -0.000044 0.000131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5887097336 eV energy without entropy= -678.5887097336 energy(sigma->0) = -678.58870973 d Force = 0.1788177E-01[ 0.110E-01, 0.247E-01] d Energy = 0.1871556E-01-0.834E-03 d Force = 0.1004136E+02[ 0.101E+02, 0.996E+01] d Ewald = 0.1004131E+02 0.454E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9485418E-01 (-0.4135549E+01) number of electron 559.9999932 magnetization augmentation part 34.7733149 magnetization free energy = -0.668823134508E+03 energy without entropy= -0.668823134508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8767168E-01 (-0.9913838E-01) number of electron 559.9999932 magnetization augmentation part 34.7752270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.668910806191E+03 energy without entropy= -0.668910806191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5380387E-02 (-0.2415566E-02) number of electron 559.9999932 magnetization augmentation part 34.7708429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 1.0143 1.7333 free energy = -0.668905425804E+03 energy without entropy= -0.668905425804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9114395E-03 (-0.1990415E-02) number of electron 559.9999932 magnetization augmentation part 34.7704230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.9866 0.9254 0.9254 free energy = -0.668904514364E+03 energy without entropy= -0.668904514364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1856724E-03 (-0.3218214E-03) number of electron 559.9999932 magnetization augmentation part 34.7701424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 2.2878 1.0306 1.0306 0.8642 free energy = -0.668904328692E+03 energy without entropy= -0.668904328692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6129585E-04 (-0.9951523E-04) number of electron 559.9999932 magnetization augmentation part 34.7701424 magnetization free energy = -0.668904389988E+03 energy without entropy= -0.668904389988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5843 2 -39.1024 3 -38.3271 4 -38.5165 5 -38.5843 6 -39.1024 7 -38.5165 8 -38.3271 9 -42.3504 10 -42.2609 11 -43.6414 12 -43.3100 13 -43.6806 14 -43.6806 15 -43.3100 16 -43.6414 17 -97.7711 18 -98.0956 19 -98.2002 20 -98.8397 21 -98.0956 22 -97.7711 23 -98.8396 24 -98.2002 25 -97.6262 26 -96.8152 27 -97.3317 28 -96.3945 29 -97.6262 30 -96.8152 31 -96.3945 32 -97.3317 33 -77.4833 34 -78.6682 35 -77.7297 36 -77.7168 37 -77.1841 38 -77.8027 39 -77.2739 40 -77.3902 41 -78.0455 42 -78.5135 43 -78.2919 44 -78.4638 45 -77.5204 46 -77.9242 47 -77.6512 48 -78.1916 49 -79.2671 50 -79.9912 51 -78.4123 52 -78.4150 53 -78.4332 54 -78.2370 55 -77.9242 56 -79.1647 57 -78.5625 58 -78.7847 59 -77.6802 60 -78.6682 61 -77.4833 62 -77.7168 63 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0.212E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38950 7.95917 3.78964 0.000794 -0.046284 0.008553 5.23856 8.23824 6.07860 -0.001571 -0.059731 -0.013430 5.49985 13.05359 6.15604 0.060930 0.015043 0.003288 5.54913 2.77941 5.87525 0.005871 -0.003207 0.008361 0.01210 0.06863 6.17109 -0.000794 0.046284 -0.008553 3.16304 -0.21044 3.88212 0.001571 0.059731 0.013430 2.85248 5.24839 4.08548 -0.005871 0.003207 -0.008361 2.90175 11.02981 3.80469 -0.060930 -0.015043 -0.003288 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 2.03333 4.26176 0.84460 -0.103073 -0.062420 -0.004721 1.72226 13.06889 8.52007 -0.032781 -0.050461 0.006226 5.82756 0.37837 1.82608 -0.029181 -0.072562 -0.025480 2.57404 7.64943 8.13464 0.029181 0.072562 0.025480 6.67934 11.01451 1.44065 0.032781 0.050461 -0.006226 6.36827 3.76604 9.11613 0.103073 0.062420 0.004721 8.42877 13.54873 7.93074 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-0.082333 0.044584 -0.013451 ----------------------------------------------------------------------------------- total drift: -0.000014 -0.000016 0.000060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5767984752 eV energy without entropy= -678.5767984752 energy(sigma->0) = -678.57679848 d Force =-0.1196984E-01[-0.460E-01, 0.221E-01] d Energy =-0.1191126E-01-0.586E-04 d Force = 0.2054744E+02[ 0.209E+02, 0.202E+02] d Ewald = 0.2054721E+02 0.228E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2075573E-01 (-0.1885492E+01) number of electron 559.9999945 magnetization augmentation part 34.7631556 magnetization free energy = -0.668883572961E+03 energy without entropy= -0.668883572961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4012317E-01 (-0.4583900E-01) number of electron 559.9999945 magnetization augmentation part 34.7665090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.668923696135E+03 energy without entropy= -0.668923696135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2447522E-02 (-0.1134413E-02) number of electron 559.9999945 magnetization augmentation part 34.7633804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 1.0274 1.7115 free energy = -0.668921248614E+03 energy without entropy= -0.668921248614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3616220E-03 (-0.9677759E-03) number of electron 559.9999945 magnetization augmentation part 34.7609918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.9827 0.9055 0.9055 free energy = -0.668920886992E+03 energy without entropy= -0.668920886992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8012105E-04 (-0.1470193E-03) number of electron 559.9999945 magnetization augmentation part 34.7617615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.2821 1.0195 1.0195 0.8707 free energy = -0.668920806871E+03 energy without entropy= -0.668920806871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2129366E-04 (-0.5487575E-04) number of electron 559.9999945 magnetization augmentation part 34.7617615 magnetization free energy = -0.668920828164E+03 energy without entropy= -0.668920828164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5816 2 -39.0980 3 -38.3161 4 -38.5122 5 -38.5816 6 -39.0980 7 -38.5122 8 -38.3161 9 -42.3562 10 -42.2601 11 -43.6449 12 -43.2923 13 -43.6885 14 -43.6885 15 -43.2923 16 -43.6449 17 -97.7719 18 -98.1020 19 -98.1937 20 -98.8344 21 -98.1020 22 -97.7719 23 -98.8344 24 -98.1937 25 -97.6317 26 -96.8117 27 -97.3243 28 -96.4053 29 -97.6317 30 -96.8117 31 -96.4053 32 -97.3243 33 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13.50203 1.13925 -0.078013 -0.092309 0.026898 7.82083 1.84241 3.91063 0.010813 0.150905 -0.026838 7.50769 14.09433 4.15602 -0.030494 0.181863 0.035315 7.23965 3.03584 3.09702 0.035518 -0.025580 0.051087 7.13395 13.02544 3.08456 -0.039531 -0.023542 -0.013734 5.67492 -0.01728 6.41579 0.020035 0.001764 0.044505 4.23819 0.13958 6.96826 -0.037849 0.027280 0.006036 ----------------------------------------------------------------------------------- total drift: -0.000003 -0.000039 0.000098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5922248817 eV energy without entropy= -678.5922248817 energy(sigma->0) = -678.59222488 d Force = 0.1525158E-01[-0.600E-03, 0.311E-01] d Energy = 0.1542641E-01-0.175E-03 d Force =-0.1395206E+02[-0.138E+02,-0.141E+02] d Ewald =-0.1395199E+02-0.618E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9667961E-02 (-0.3246714E+00) number of electron 559.9999946 magnetization augmentation part 34.7579081 magnetization free energy = -0.668930474832E+03 energy without entropy= -0.668930474832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6670988E-02 (-0.7957619E-02) number of electron 559.9999946 magnetization augmentation part 34.7606556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 0.9385 free energy = -0.668937145819E+03 energy without entropy= -0.668937145819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4589416E-03 (-0.2195868E-03) number of electron 559.9999946 magnetization augmentation part 34.7589812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 1.0457 1.7472 free energy = -0.668936686878E+03 energy without entropy= -0.668936686878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6111183E-04 (-0.1750540E-03) number of electron 559.9999946 magnetization augmentation part 34.7579429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.0948 0.9371 0.9371 free energy = -0.668936625766E+03 energy without entropy= -0.668936625766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2381876E-04 (-0.3004200E-04) number of electron 559.9999946 magnetization augmentation part 34.7579429 magnetization free energy = -0.668936601947E+03 energy without entropy= -0.668936601947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5886 2 -39.1002 3 -38.3152 4 -38.5132 5 -38.5886 6 -39.1002 7 -38.5132 8 -38.3152 9 -42.3551 10 -42.2583 11 -43.6472 12 -43.2929 13 -43.6836 14 -43.6836 15 -43.2929 16 -43.6472 17 -97.7718 18 -98.1011 19 -98.2080 20 -98.8323 21 -98.1011 22 -97.7718 23 -98.8323 24 -98.2080 25 -97.6299 26 -96.8113 27 -97.3302 28 -96.4059 29 -97.6299 30 -96.8113 31 -96.4059 32 -97.3302 33 -77.4765 34 -78.6725 35 -77.7395 36 -77.7241 37 -77.1253 38 -77.8066 39 -77.3030 40 -77.4274 41 -78.0573 42 -78.4954 43 -78.2854 44 -78.4676 45 -77.5412 46 -77.9049 47 -77.6614 48 -78.1792 49 -79.2716 50 -79.9945 51 -78.3941 52 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5.98129 2.51905 1.83601 -0.022169 0.077039 0.055030 6.12952 12.90393 1.65760 0.186583 -0.105074 0.022428 9.07607 5.29856 3.40159 0.059078 -0.017222 -0.088326 9.39378 10.53920 3.53674 0.022007 -0.001686 -0.024358 4.29220 2.85758 3.60788 0.003401 0.090555 -0.010955 4.48780 13.37829 3.43005 -0.027053 -0.078927 0.143358 7.55957 -0.34643 1.10577 0.024933 0.047734 -0.001238 5.66465 2.12051 10.18454 0.016865 0.130983 0.063459 1.10223 3.05003 4.25248 -0.054901 0.145939 0.005717 0.87727 13.15129 4.06404 -0.071268 -0.042021 -0.128203 5.88269 7.04124 0.09570 -0.007855 -0.053823 0.031833 6.87480 9.51516 0.14670 -0.027806 0.041372 0.117580 1.79437 2.31771 0.29256 0.021094 -0.127304 0.056969 0.75857 13.79077 1.46590 0.101594 -0.048360 0.055920 7.72154 2.82012 3.93138 -0.048050 -0.045099 -0.040992 7.58286 13.14223 3.95496 0.033570 -0.081935 0.008558 5.11596 -0.25778 7.18262 0.033850 -0.053953 0.031376 -0.00137 8.14215 8.35631 0.070993 0.049245 0.032556 0.84263 9.34366 8.97598 0.001652 -0.005448 -0.015006 2.32221 6.64647 0.27349 -0.069058 0.041048 -0.030092 2.89123 6.17376 -1.14305 0.012800 0.050430 -0.014623 6.95506 10.41736 5.28973 -0.061930 -0.005706 -0.112993 6.74955 5.39417 4.98391 -0.085166 0.065395 -0.076502 7.55792 10.56099 6.83544 -0.043217 -0.061502 -0.004042 7.57099 5.74221 6.28593 0.032306 0.080860 0.100466 2.05701 15.42218 9.83204 0.041181 0.051975 0.024357 3.34880 1.30062 9.46005 -0.098466 -0.030266 -0.077032 0.60883 14.86261 9.54452 -0.076627 -0.027147 0.015605 1.80523 1.44126 9.36449 -0.036995 -0.016129 0.001146 8.23105 11.06638 8.66649 0.012446 0.023337 0.071944 7.43551 6.07083 9.28470 -0.065835 -0.039875 0.030346 6.76550 10.58995 8.81771 0.048250 0.097944 -0.015677 5.88083 6.27668 9.29119 0.002873 -0.040220 0.026809 0.89489 9.98757 5.80582 0.026112 -0.112043 -0.019628 0.57753 6.18391 6.05075 -0.015728 -0.079031 0.032722 1.27222 11.05786 6.87618 0.037087 0.026036 0.020172 1.16300 4.99279 6.86223 -0.014132 0.018048 -0.008345 2.72509 8.04468 3.54071 -0.023420 -0.002245 -0.040911 4.16230 7.88764 2.98901 0.017001 -0.016021 -0.008278 8.40297 -0.11435 1.60441 -0.070993 -0.049245 -0.032556 7.55897 -1.31586 0.98475 -0.001652 0.005448 0.015006 6.07940 1.38133 9.68723 0.069058 -0.041048 0.030092 5.51037 1.85404 11.10378 -0.012800 -0.050430 0.014623 1.65205 2.63363 4.97682 0.085166 -0.065395 0.076502 1.44654 13.66604 4.67100 0.061930 0.005706 0.112993 0.83061 2.28559 3.67479 -0.032306 -0.080860 -0.100466 0.84369 13.52241 3.12528 0.043217 0.061502 0.004042 5.05280 6.72718 0.50067 0.098466 0.030266 0.077032 6.34459 8.66122 0.12868 -0.041181 -0.051975 -0.024357 6.59637 6.58654 0.59623 0.036995 0.016129 -0.001146 7.79277 9.22079 0.41620 0.076627 0.027147 -0.015605 0.96609 1.95697 0.67603 0.065835 0.039875 -0.030346 0.17055 13.01702 1.29424 -0.012446 -0.023337 -0.071944 2.52077 1.75112 0.66954 -0.002873 0.040220 -0.026809 1.63610 13.49345 1.14301 -0.048250 -0.097944 0.015677 7.82407 1.84389 3.90997 0.015728 0.079031 -0.032722 7.50671 14.09583 4.15491 -0.026112 0.112043 0.019628 7.23860 3.03501 3.09850 0.014132 -0.018048 0.008345 7.12938 13.02554 3.08454 -0.037087 -0.026036 -0.020172 5.67651 -0.01688 6.42001 0.023420 0.002245 0.040911 4.23930 0.14016 6.97172 -0.017001 0.016021 0.008278 ----------------------------------------------------------------------------------- total drift: -0.000016 -0.000032 0.000087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6089257911 eV energy without entropy= -678.6089257911 energy(sigma->0) = -678.60892579 d Force = 0.1694613E-01[ 0.138E-01, 0.201E-01] d Energy = 0.1670091E-01 0.245E-03 d Force = 0.1042254E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1042252E+02 0.186E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016701 1 .order -0.016946 -0.020128 -0.013765 (g-gl).g = 0.111E+00 g.g = 0.126E+00 gl.gl = 0.883E-01 g(Force) = 0.126E+00 g(Stress)= 0.000E+00 ortho = 0.120E-02 gamma = 1.26045 trial = 0.15785 opt step = 0.49930 (harmonic = 0.49930) maximal distance =0.02714116 next E = -678.624058 (d E = -0.03183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1572079E-01 (-0.1520734E+01) number of electron 559.9999944 magnetization augmentation part 34.7493343 magnetization free energy = -0.668920904980E+03 energy without entropy= -0.668920904980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3182959E-01 (-0.3748227E-01) number of electron 559.9999944 magnetization augmentation part 34.7558287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.668952734569E+03 energy without entropy= -0.668952734569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2033352E-02 (-0.9888216E-03) number of electron 559.9999944 magnetization augmentation part 34.7512168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.0405 1.7744 free energy = -0.668950701218E+03 energy without entropy= -0.668950701218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2804357E-03 (-0.7989851E-03) number of electron 559.9999944 magnetization augmentation part 34.7485556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.1149 0.9405 0.9405 free energy = -0.668950420782E+03 energy without entropy= -0.668950420782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1090495E-03 (-0.1428344E-03) number of electron 559.9999944 magnetization augmentation part 34.7493923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.5722 1.0267 1.0267 0.8233 free energy = -0.668950311733E+03 energy without entropy= -0.668950311733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3720221E-04 (-0.4092469E-04) number of electron 559.9999944 magnetization augmentation part 34.7493923 magnetization free energy = -0.668950348935E+03 energy without entropy= -0.668950348935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6038 2 -39.1076 3 -38.3206 4 -38.5153 5 -38.6038 6 -39.1076 7 -38.5153 8 -38.3206 9 -42.3532 10 -42.2519 11 -43.6470 12 -43.2984 13 -43.6729 14 -43.6729 15 -43.2984 16 -43.6470 17 -97.7720 18 -98.0957 19 -98.2409 20 -98.8264 21 -98.0957 22 -97.7720 23 -98.8264 24 -98.2409 25 -97.6280 26 -96.8100 27 -97.3479 28 -96.4085 29 -97.6280 30 -96.8100 31 -96.4085 32 -97.3479 33 -77.5043 34 -78.6835 35 -77.7285 36 -77.6949 37 -77.0885 38 -77.7996 39 -77.3249 40 -77.4361 41 -78.0966 42 -78.4786 43 -78.2783 44 -78.4420 45 -77.5623 46 -77.9101 47 -77.6968 48 -78.1873 49 -79.2750 50 -79.9786 51 -78.4026 52 -78.3987 53 -78.4411 54 -78.2544 55 -77.8933 56 -79.1620 57 -78.5443 58 -78.7871 59 -77.6827 60 -78.6835 61 -77.5043 62 -77.6949 63 -77.7285 64 -77.7996 65 -77.0885 66 -77.4361 67 -77.3249 68 -78.4786 69 -78.0966 70 -78.4420 71 -78.2783 72 -77.9101 73 -77.5623 74 -78.1873 75 -77.6968 76 -79.2750 77 -79.9786 78 -78.3987 79 -78.4026 80 -78.2544 81 -78.4411 82 -79.1620 83 -77.8933 84 -78.7871 85 -78.5443 86 -77.6826 87 -42.1275 88 -42.9899 89 -43.2323 90 -43.8621 91 -42.2490 92 -41.6444 93 -41.3668 94 -41.7281 95 -41.4321 96 -42.1954 97 -41.6766 98 -41.7303 99 -41.4255 100 -42.7380 101 -41.6184 102 -42.3496 103 -42.2943 104 -42.4832 105 -41.9647 106 -42.2298 107 -41.8472 108 -41.3438 109 -42.1275 110 -42.9899 111 -43.2323 112 -43.8622 113 -41.6445 114 -42.2490 115 -41.7282 116 -41.3668 117 -42.1954 118 -41.4321 119 -41.7303 120 -41.6766 121 -42.7381 122 -41.4255 123 -42.3496 124 -41.6184 125 -42.4831 126 -42.2943 127 -42.2299 128 -41.9646 129 -41.8472 130 -41.3438 E-fermi : -3.4339 XC(G=0): -4.1733 alpha+bet : -3.3226 Fermi energy: -3.4338983957 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8331 2.00000 2 -31.8331 2.00000 3 -31.3374 2.00000 4 -31.3374 2.00000 5 -31.2671 2.00000 6 -31.2605 2.00000 7 -31.0488 2.00000 8 -31.0432 2.00000 9 -27.2505 2.00000 10 -27.2494 2.00000 11 -26.6124 2.00000 12 -26.6119 2.00000 13 -26.5206 2.00000 14 -26.5185 2.00000 15 -26.1865 2.00000 16 -26.1847 2.00000 17 -24.5610 2.00000 18 -24.5609 2.00000 19 -23.8199 2.00000 20 -23.8198 2.00000 21 -23.8146 2.00000 22 -23.8143 2.00000 23 -23.5806 2.00000 24 -23.5385 2.00000 25 -23.3264 2.00000 26 -23.2994 2.00000 27 -23.2945 2.00000 28 -23.2747 2.00000 29 -23.1877 2.00000 30 -23.1877 2.00000 31 -23.0836 2.00000 32 -23.0728 2.00000 33 -23.0684 2.00000 34 -23.0616 2.00000 35 -23.0307 2.00000 36 -23.0244 2.00000 37 -22.7505 2.00000 38 -22.7505 2.00000 39 -22.7003 2.00000 40 -22.6997 2.00000 41 -22.5702 2.00000 42 -22.5687 2.00000 43 -22.5543 2.00000 44 -22.5480 2.00000 45 -22.5009 2.00000 46 -22.4999 2.00000 47 -22.4433 2.00000 48 -22.4421 2.00000 49 -22.4094 2.00000 50 -22.4094 2.00000 51 -22.3327 2.00000 52 -22.3290 2.00000 53 -22.3247 2.00000 54 -22.3206 2.00000 55 -22.0366 2.00000 56 -22.0364 2.00000 57 -21.9872 2.00000 58 -21.9866 2.00000 59 -21.9671 2.00000 60 -21.9645 2.00000 61 -21.9365 2.00000 62 -21.9336 2.00000 63 -17.2696 2.00000 64 -17.2689 2.00000 65 -17.0427 2.00000 66 -17.0422 2.00000 67 -16.4458 2.00000 68 -16.4445 2.00000 69 -16.0895 2.00000 70 -16.0888 2.00000 71 -15.3994 2.00000 72 -15.3986 2.00000 73 -15.2818 2.00000 74 -15.2815 2.00000 75 -15.2776 2.00000 76 -15.2768 2.00000 77 -14.8949 2.00000 78 -14.8949 2.00000 79 -14.8863 2.00000 80 -14.8708 2.00000 81 -14.8517 2.00000 82 -14.8345 2.00000 83 -14.8343 2.00000 84 -14.8231 2.00000 85 -14.8158 2.00000 86 -14.7873 2.00000 87 -14.7206 2.00000 88 -14.7102 2.00000 89 -14.6269 2.00000 90 -14.5988 2.00000 91 -14.5617 2.00000 92 -14.5557 2.00000 93 -14.5423 2.00000 94 -14.5079 2.00000 95 -12.9362 2.00000 96 -12.9158 2.00000 97 -12.7407 2.00000 98 -12.7371 2.00000 99 -12.5625 2.00000 100 -12.5463 2.00000 101 -12.1197 2.00000 102 -12.0983 2.00000 103 -11.9384 2.00000 104 -11.9338 2.00000 105 -11.6334 2.00000 106 -11.6322 2.00000 107 -11.5649 2.00000 108 -11.5635 2.00000 109 -11.3601 2.00000 110 -11.3441 2.00000 111 -11.3339 2.00000 112 -11.2833 2.00000 113 -11.2059 2.00000 114 -11.1040 2.00000 115 -10.8944 2.00000 116 -10.8625 2.00000 117 -10.8177 2.00000 118 -10.7929 2.00000 119 -10.6718 2.00000 120 -10.6656 2.00000 121 -10.6236 2.00000 122 -10.6226 2.00000 123 -10.3998 2.00000 124 -10.3970 2.00000 125 -10.3233 2.00000 126 -10.3054 2.00000 127 -10.2328 2.00000 128 -10.2301 2.00000 129 -10.2164 2.00000 130 -10.2050 2.00000 131 -9.9744 2.00000 132 -9.9297 2.00000 133 -9.9059 2.00000 134 -9.8051 2.00000 135 -9.7788 2.00000 136 -9.7452 2.00000 137 -9.6595 2.00000 138 -9.6533 2.00000 139 -9.6424 2.00000 140 -9.5413 2.00000 141 -9.3270 2.00000 142 -9.3044 2.00000 143 -9.2355 2.00000 144 -9.2339 2.00000 145 -9.1973 2.00000 146 -9.1870 2.00000 147 -9.0704 2.00000 148 -9.0657 2.00000 149 -8.8864 2.00000 150 -8.8816 2.00000 151 -8.8056 2.00000 152 -8.8047 2.00000 153 -8.7687 2.00000 154 -8.6813 2.00000 155 -8.6497 2.00000 156 -8.6173 2.00000 157 -8.6165 2.00000 158 -8.3257 2.00000 159 -8.2484 2.00000 160 -8.2175 2.00000 161 -8.0403 2.00000 162 -8.0012 2.00000 163 -7.9244 2.00000 164 -7.8111 2.00000 165 -7.7950 2.00000 166 -7.7645 2.00000 167 -7.3795 2.00000 168 -7.3626 2.00000 169 -7.2013 2.00000 170 -7.2012 2.00000 171 -7.1765 2.00000 172 -7.1467 2.00000 173 -7.1153 2.00000 174 -7.1005 2.00000 175 -7.0035 2.00000 176 -6.9809 2.00000 177 -6.9258 2.00000 178 -6.9227 2.00000 179 -6.8607 2.00000 180 -6.8601 2.00000 181 -6.8375 2.00000 182 -6.7854 2.00000 183 -6.7617 2.00000 184 -6.7425 2.00000 185 -6.7220 2.00000 186 -6.7049 2.00000 187 -6.6546 2.00000 188 -6.6388 2.00000 189 -6.5412 2.00000 190 -6.5019 2.00000 191 -6.4577 2.00000 192 -6.4360 2.00000 193 -6.4339 2.00000 194 -6.4161 2.00000 195 -6.3893 2.00000 196 -6.3557 2.00000 197 -6.3256 2.00000 198 -6.3215 2.00000 199 -6.2735 2.00000 200 -6.2538 2.00000 201 -6.2089 2.00000 202 -6.1972 2.00000 203 -6.1814 2.00000 204 -6.1642 2.00000 205 -6.1197 2.00000 206 -6.1005 2.00000 207 -6.0414 2.00000 208 -6.0267 2.00000 209 -6.0087 2.00000 210 -5.9937 2.00000 211 -5.9007 2.00000 212 -5.8918 2.00000 213 -5.8528 2.00000 214 -5.8054 2.00000 215 -5.7807 2.00000 216 -5.7571 2.00000 217 -5.7550 2.00000 218 -5.7161 2.00000 219 -5.6576 2.00000 220 -5.6213 2.00000 221 -5.6041 2.00000 222 -5.5511 2.00000 223 -5.5457 2.00000 224 -5.5186 2.00000 225 -5.5085 2.00000 226 -5.4826 2.00000 227 -5.4546 2.00000 228 -5.4495 2.00000 229 -5.3373 2.00000 230 -5.3347 2.00000 231 -5.2496 2.00000 232 -5.2296 2.00000 233 -5.2238 2.00000 234 -5.1749 2.00000 235 -5.1163 2.00000 236 -5.0832 2.00000 237 -5.0340 2.00000 238 -5.0064 2.00000 239 -4.9889 2.00000 240 -4.9801 2.00000 241 -4.9400 2.00000 242 -4.9387 2.00000 243 -4.8713 2.00000 244 -4.8333 2.00000 245 -4.8128 2.00000 246 -4.8115 2.00000 247 -4.7392 2.00000 248 -4.7256 2.00000 249 -4.7244 2.00000 250 -4.7119 2.00000 251 -4.6038 2.00000 252 -4.5988 2.00000 253 -4.5076 2.00000 254 -4.5026 2.00000 255 -4.4680 2.00000 256 -4.4551 2.00000 257 -4.3615 2.00000 258 -4.3505 2.00000 259 -4.3504 2.00000 260 -4.3413 2.00000 261 -4.3084 2.00000 262 -4.2669 2.00000 263 -4.1897 2.00000 264 -4.1837 2.00000 265 -4.1284 2.00000 266 -4.1167 2.00000 267 -4.1117 2.00000 268 -4.0950 2.00000 269 -4.0875 2.00000 270 -4.0827 2.00000 271 -4.0558 2.00000 272 -4.0551 2.00000 273 -4.0403 2.00000 274 -4.0140 2.00000 275 -4.0139 2.00000 276 -3.9781 2.00000 277 -3.9634 2.00000 278 -3.9559 2.00000 279 -3.6761 2.00000 280 -3.6663 2.00000 281 0.7073 0.00000 282 0.9016 0.00000 283 1.3035 0.00000 284 1.4171 0.00000 285 1.8132 0.00000 286 1.8151 0.00000 287 2.1313 0.00000 288 2.3670 0.00000 289 2.6117 0.00000 290 2.6297 0.00000 291 2.6772 0.00000 292 2.7322 0.00000 293 2.7362 0.00000 294 2.8376 0.00000 295 2.8727 0.00000 296 3.0018 0.00000 297 3.0892 0.00000 298 3.1135 0.00000 299 3.1500 0.00000 300 3.2034 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-.333E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38909 7.95899 3.79220 -0.001330 -0.057766 0.017999 5.23889 8.23713 6.07884 0.002383 -0.071454 -0.013151 5.50015 13.05384 6.15636 0.075220 0.018806 0.015167 5.55009 2.77899 5.87521 0.005370 -0.001892 0.003529 0.01251 0.06881 6.16853 0.001330 0.057766 -0.017999 3.16272 -0.20933 3.88189 -0.002383 0.071454 0.013151 2.85152 5.24881 4.08552 -0.005370 0.001892 -0.003529 2.90146 11.02956 3.80436 -0.075220 -0.018806 -0.015167 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 2.03106 4.25961 0.84278 -0.117247 -0.062861 0.002387 1.72345 13.06920 8.52044 -0.020403 -0.042742 0.008465 5.82680 0.37675 1.82569 -0.016847 0.015293 -0.011300 2.57480 7.65105 8.13504 0.016847 -0.015293 0.011300 6.67815 11.01420 1.44029 0.020403 0.042742 -0.008465 6.37054 3.76819 9.11795 0.117247 0.062861 -0.002387 8.43540 13.55340 7.92723 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4.29184 2.85772 3.60641 -0.023666 0.137053 0.085416 4.47906 13.37937 3.43119 -0.001224 -0.046966 0.009152 7.55650 -0.34732 1.10836 -0.012268 -0.048302 -0.056422 5.67834 2.12235 10.19526 0.077897 -0.003168 0.025935 1.10115 3.05272 4.25059 -0.069281 0.124177 -0.019242 0.87510 13.14656 4.06698 0.045581 0.032448 0.063264 5.88818 7.03888 0.10136 0.124352 -0.005181 -0.035260 6.87247 9.51372 0.14466 0.008713 0.028903 0.136247 1.79461 2.31013 0.29358 0.017742 -0.071081 0.008671 0.76542 13.78597 1.46858 -0.008772 -0.086443 0.067918 7.72196 2.81887 3.93032 -0.011822 0.099808 0.058243 7.58152 13.14241 3.95067 0.041764 0.055703 0.079451 5.11724 -0.26314 7.18786 -0.037297 -0.015462 0.018280 0.00212 8.14338 8.35671 0.017467 0.032639 0.000970 0.84716 9.34644 8.97159 0.002591 -0.078465 -0.023631 2.30835 6.65005 0.26145 0.002089 -0.093853 -0.102747 2.89285 6.17469 -1.15117 0.006252 0.031678 0.023929 6.94849 10.42174 5.28817 0.055103 0.098162 -0.002966 6.75323 5.38960 4.98363 -0.100161 0.082153 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0.093853 0.102747 5.50875 1.85311 11.11189 -0.006252 -0.031678 -0.023929 1.64837 2.63820 4.97709 0.100161 -0.082153 0.082654 1.45311 13.66166 4.67255 -0.055103 -0.098162 0.002966 0.83246 2.28784 3.67082 -0.025406 -0.060250 -0.079935 0.83833 13.51588 3.13085 0.063315 0.105102 -0.089047 5.06307 6.73252 0.51406 -0.026634 -0.026667 0.148667 6.34527 8.65776 0.13002 -0.053249 -0.059837 -0.030269 6.60559 6.58134 0.59428 0.027870 0.022900 0.003047 7.79003 9.21909 0.41741 0.062520 0.042704 -0.028118 0.96826 1.93968 0.66970 0.037455 0.043869 -0.004438 0.16874 13.01623 1.30073 0.023660 0.022005 -0.069541 2.52403 1.74837 0.66941 0.027594 0.010898 -0.002430 1.63888 13.47489 1.15117 0.009680 -0.111394 -0.005915 7.83108 1.84708 3.90857 0.028363 -0.077708 -0.046151 7.50459 14.09908 4.15250 -0.017192 -0.034401 -0.014206 7.23634 3.03321 3.10169 -0.033077 -0.001762 -0.085972 7.11950 13.02576 3.08451 -0.030359 -0.030707 -0.032343 5.67994 -0.01600 6.42914 0.029963 0.002012 0.037139 4.24171 0.14141 6.97919 0.030782 -0.009111 0.014327 ----------------------------------------------------------------------------------- total drift: -0.000021 -0.000020 0.000071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6244899791 eV energy without entropy= -678.6244899791 energy(sigma->0) = -678.62448998 d Force = 0.1535383E-01[ 0.933E-03, 0.298E-01] d Energy = 0.1556419E-01-0.210E-03 d Force = 0.2265791E+02[ 0.227E+02, 0.226E+02] d Ewald = 0.2265775E+02 0.159E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1065983E-01 (-0.2300478E+00) number of electron 559.9999947 magnetization augmentation part 34.7447468 magnetization free energy = -0.668960971561E+03 energy without entropy= -0.668960971561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4803684E-02 (-0.5419504E-02) number of electron 559.9999947 magnetization augmentation part 34.7458294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.668965775245E+03 energy without entropy= -0.668965775245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2962363E-03 (-0.1192730E-03) number of electron 559.9999947 magnetization augmentation part 34.7453763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 1.0508 1.8275 free energy = -0.668965479009E+03 energy without entropy= -0.668965479008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4559895E-04 (-0.8964935E-04) number of electron 559.9999947 magnetization augmentation part 34.7453763 magnetization free energy = -0.668965433410E+03 energy without entropy= -0.668965433410E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6026 2 -39.1065 3 -38.3205 4 -38.5053 5 -38.6026 6 -39.1065 7 -38.5053 8 -38.3205 9 -42.3454 10 -42.2429 11 -43.6506 12 -43.2968 13 -43.6778 14 -43.6778 15 -43.2968 16 -43.6506 17 -97.7685 18 -98.0911 19 -98.2492 20 -98.8228 21 -98.0911 22 -97.7685 23 -98.8228 24 -98.2493 25 -97.6265 26 -96.8120 27 -97.3457 28 -96.4090 29 -97.6265 30 -96.8120 31 -96.4090 32 -97.3457 33 -77.5138 34 -78.6804 35 -77.7292 36 -77.6909 37 -77.0991 38 -77.7929 39 -77.3120 40 -77.4351 41 -78.0977 42 -78.4748 43 -78.2897 44 -78.4607 45 -77.5516 46 -77.9049 47 -77.6970 48 -78.1617 49 -79.2797 50 -79.9769 51 -78.3950 52 -78.3852 53 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alpha+bet : -3.3226 Fermi energy: -3.4308449686 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8319 2.00000 2 -31.8319 2.00000 3 -31.3361 2.00000 4 -31.3361 2.00000 5 -31.2573 2.00000 6 -31.2507 2.00000 7 -31.0487 2.00000 8 -31.0432 2.00000 9 -27.2475 2.00000 10 -27.2464 2.00000 11 -26.6038 2.00000 12 -26.6032 2.00000 13 -26.5149 2.00000 14 -26.5128 2.00000 15 -26.1848 2.00000 16 -26.1830 2.00000 17 -24.5591 2.00000 18 -24.5591 2.00000 19 -23.8301 2.00000 20 -23.8301 2.00000 21 -23.8199 2.00000 22 -23.8197 2.00000 23 -23.5743 2.00000 24 -23.5335 2.00000 25 -23.3148 2.00000 26 -23.3044 2.00000 27 -23.2994 2.00000 28 -23.2617 2.00000 29 -23.1835 2.00000 30 -23.1835 2.00000 31 -23.0791 2.00000 32 -23.0560 2.00000 33 -23.0445 2.00000 34 -23.0388 2.00000 35 -23.0008 2.00000 36 -22.9951 2.00000 37 -22.7483 2.00000 38 -22.7483 2.00000 39 -22.7124 2.00000 40 -22.7120 2.00000 41 -22.5625 2.00000 42 -22.5616 2.00000 43 -22.5545 2.00000 44 -22.5487 2.00000 45 -22.5022 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-.218E-04 -.263E-04 0.639E-04 -.213E-12 -.110E-12 -.139E-11 0.133E-13 0.515E-13 -.133E-13 0.496E-06 0.261E-05 0.577E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38857 7.95898 3.79473 0.000188 -0.056218 0.016666 5.23927 8.23619 6.07909 0.002321 -0.073403 -0.014983 5.50034 13.05412 6.15670 0.077604 0.020119 0.011543 5.55089 2.77857 5.87512 0.001507 0.003096 0.001335 0.01303 0.06882 6.16599 -0.000188 0.056218 -0.016666 3.16233 -0.20839 3.88164 -0.002321 0.073403 0.014983 2.85071 5.24923 4.08561 -0.001507 -0.003096 -0.001335 2.90126 11.02928 3.80403 -0.077604 -0.020119 -0.011543 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 2.02897 4.25778 0.84099 -0.112251 -0.059560 0.010447 1.72459 13.06967 8.52062 -0.021822 -0.037286 0.000978 5.82629 0.37685 1.82575 -0.017637 0.019057 -0.005222 2.57531 7.65095 8.13498 0.017637 -0.019057 0.005222 6.67701 11.01373 1.44011 0.021822 0.037286 -0.000978 6.37264 3.77002 9.11974 0.112251 0.059560 -0.010447 8.43590 13.55415 7.92715 -0.020751 -0.057596 0.039427 8.52154 2.61369 7.99085 -0.064219 0.055991 0.070871 3.69690 10.66714 7.99251 -0.029087 0.022893 0.004719 3.88152 5.31635 7.78860 -0.034095 0.059431 -0.010772 9.48189 5.41411 1.96988 0.064219 -0.055991 -0.070871 -0.03430 10.52925 2.03358 0.020751 0.057596 -0.039427 4.52008 2.71145 2.17213 0.034095 -0.059431 0.010772 4.70470 13.41626 1.96822 0.029087 -0.022893 -0.004719 1.99970 7.99728 5.76584 0.053159 -0.002798 -0.038000 8.13288 7.49913 7.07804 -0.011275 0.001651 0.003684 2.46332 14.03491 6.48603 0.025123 0.015219 0.054684 2.69424 1.66849 6.41808 0.034904 -0.024445 -0.019333 6.40190 0.03052 4.19488 -0.053159 0.002798 0.038000 0.26872 0.52867 2.88269 0.011275 -0.001651 -0.003684 5.70736 6.35931 3.54265 -0.034904 0.024445 0.019333 5.93828 10.04849 3.47469 -0.025123 -0.015219 -0.054684 4.65522 11.47372 8.73455 0.020724 -0.119815 -0.006636 4.47989 4.16981 8.53178 0.053971 0.110405 0.003537 -0.17808 12.51608 8.47924 0.029784 0.008722 -0.032947 8.41018 3.95415 8.66056 0.082885 0.157812 -0.023674 7.08745 13.17231 8.30915 0.021001 0.063390 -0.031247 7.06555 2.13986 8.01310 -0.038369 -0.130980 -0.095194 8.84905 14.88351 8.43498 0.023318 -0.044552 -0.039990 9.40872 1.70248 8.69265 0.030011 -0.029350 -0.047486 3.70212 9.23132 8.44120 0.035883 0.097929 0.034416 4.48076 6.63297 8.26136 0.043491 0.025498 0.091962 2.27328 11.18342 8.30152 0.087607 -0.038535 -0.054607 2.42311 5.50877 8.12452 -0.022838 -0.099505 -0.028215 8.60817 13.54535 6.42208 -0.000417 0.030279 0.006635 8.92436 2.72892 6.55583 -0.044578 -0.038954 0.126982 3.92541 10.70420 6.52907 -0.023053 0.032940 0.070502 4.11014 5.16855 6.35386 -0.001589 -0.110785 0.021645 0.84624 8.37594 8.85213 0.018958 0.008397 0.058930 2.71794 5.90489 -0.23832 -0.066920 0.003633 -0.038423 7.52671 10.93803 5.89209 -0.036295 -0.043432 -0.015476 7.30156 4.97285 5.71096 0.028809 0.000493 -0.008118 1.52979 14.56983 9.81524 0.005531 0.009606 -0.124412 2.51027 0.98975 9.85790 -0.031824 0.002713 0.029214 7.63404 10.29993 8.49053 0.004428 0.073517 -0.059686 6.60672 5.72092 9.66671 -0.020265 0.013785 0.030620 0.82007 10.94032 6.01059 -0.010123 -0.045462 -0.019382 0.67963 5.20824 6.03011 0.018920 -0.056921 -0.032060 3.28435 8.29286 2.77095 0.024586 0.017200 -0.004674 3.92171 3.85799 1.42894 -0.053971 -0.110405 -0.003537 3.74638 12.60968 1.22617 -0.020724 0.119815 0.006636 -0.00858 4.07365 1.30016 -0.082885 -0.157812 0.023674 8.57969 11.56732 1.48149 -0.029784 -0.008722 0.032947 1.33605 5.88794 1.94763 0.038369 0.130980 0.095194 1.31415 10.91109 1.65158 -0.021001 -0.063390 0.031247 8.59471 6.32532 1.26807 -0.030011 0.029350 0.047486 9.15438 9.19989 1.52575 -0.023318 0.044552 0.039990 3.92085 1.39483 1.69937 -0.043491 -0.025498 -0.091962 4.69948 14.85208 1.51953 -0.035883 -0.097929 -0.034416 5.97849 2.51903 1.83620 0.022838 0.099505 0.028215 6.12832 12.89998 1.65920 -0.087607 0.038535 0.054607 9.07908 5.29888 3.40489 0.044578 0.038954 -0.126982 9.39526 10.53805 3.53865 0.000417 -0.030279 -0.006635 4.29146 2.85925 3.60687 0.001589 0.110785 -0.021645 4.47619 13.37920 3.43166 0.023053 -0.032940 -0.070502 7.55536 -0.34814 1.10860 -0.018958 -0.008397 -0.058930 5.68366 2.12291 10.19905 0.066920 -0.003633 0.038423 1.10004 3.05495 4.24976 -0.028809 -0.000493 0.008118 0.87489 13.14537 4.06864 0.036295 0.043432 0.015476 5.89133 7.03805 0.10283 0.031824 -0.002713 -0.029214 6.87181 9.51357 0.14548 -0.005531 -0.009606 0.124412 1.79488 2.30688 0.29401 0.020265 -0.013785 -0.030620 0.76756 13.78347 1.47020 -0.004428 -0.073517 0.059686 7.72197 2.81956 3.93062 -0.018920 0.056921 0.032060 7.58153 13.14308 3.95013 0.010123 0.045462 0.019382 5.11725 -0.26506 7.18977 -0.024586 -0.017200 0.004674 0.00345 8.14414 8.35685 0.007623 0.027128 -0.003559 0.84867 9.34650 8.96990 0.004350 -0.033682 -0.016061 2.30384 6.65019 0.25640 -0.002659 -0.085942 -0.088170 2.89345 6.17534 -1.15356 0.007506 0.025598 0.027811 6.94695 10.42424 5.28763 0.046303 0.087518 -0.013096 6.75334 5.38900 4.98264 -0.053477 0.043029 -0.018143 7.56433 10.56850 6.82903 -0.070491 -0.094819 0.064445 7.56881 5.73988 6.29208 0.008757 0.000622 0.036208 2.05669 15.42742 9.83060 0.028593 0.028626 0.026401 3.33547 1.29382 9.44067 -0.027136 0.007571 -0.121543 0.61178 14.86441 9.54323 -0.056382 -0.044996 0.026291 1.79270 1.44791 9.36705 -0.052737 -0.011692 -0.019414 8.23320 11.06719 8.65864 -0.010116 -0.013337 0.071185 7.43222 6.09328 9.29314 -0.006477 -0.029309 -0.015361 6.76171 10.61579 8.80696 -0.006283 0.101915 0.002376 5.87621 6.28021 9.29138 -0.047242 0.010817 -0.014285 0.89789 9.98364 5.80917 0.015612 0.035528 0.012535 0.56792 6.18053 6.05312 -0.025245 0.041520 0.043007 1.28566 11.05790 6.87657 -0.001536 0.023587 -0.022839 1.16637 4.99519 6.85893 0.020834 -0.000272 0.066760 2.72021 8.04350 3.52820 -0.023474 0.000350 -0.047147 4.15878 7.88608 2.97894 -0.022752 0.007389 -0.009508 8.39815 -0.11634 1.60387 -0.007623 -0.027128 0.003559 7.55293 -1.31870 0.99082 -0.004350 0.033682 0.016061 6.09776 1.37761 9.70432 0.002659 0.085942 0.088170 5.50815 1.85246 11.11428 -0.007506 -0.025598 -0.027811 1.64826 2.63880 4.97808 0.053477 -0.043029 0.018143 1.45465 13.65916 4.67309 -0.046303 -0.087518 0.013096 0.83279 2.28792 3.66865 -0.008757 -0.000622 -0.036208 0.83727 13.51490 3.13170 0.070491 0.094819 -0.064445 5.06613 6.73398 0.52006 0.027136 -0.007571 0.121543 6.34491 8.65598 0.13013 -0.028593 -0.028626 -0.026401 6.60890 6.57989 0.59368 0.052737 0.011692 0.019414 7.78982 9.21899 0.41750 0.056382 0.044996 -0.026291 0.96938 1.93452 0.66758 0.006477 0.029309 0.015361 0.16840 13.01621 1.30209 0.010116 0.013337 -0.071185 2.52539 1.74759 0.66935 0.047242 -0.010817 0.014285 1.63990 13.46761 1.15376 0.006283 -0.101915 -0.002376 7.83368 1.84727 3.90760 0.025245 -0.041520 -0.043007 7.50371 14.09976 4.15156 -0.015612 -0.035528 -0.012535 7.23523 3.03261 3.10179 -0.020834 0.000272 -0.066760 7.11594 13.02550 3.08415 0.001536 -0.023587 0.022839 5.68139 -0.01570 6.43253 0.023474 -0.000350 0.047147 4.24283 0.14172 6.98179 0.022752 -0.007389 0.009508 ----------------------------------------------------------------------------------- total drift: -0.000021 -0.000024 0.000064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6385248212 eV energy without entropy= -678.6385248212 energy(sigma->0) = -678.63852482 d Force = 0.1332119E-01[ 0.105E-01, 0.162E-01] d Energy = 0.1403484E-01-0.714E-03 d Force = 0.5353857E+01[ 0.536E+01, 0.535E+01] d Ewald = 0.5353858E+01-0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014035 1 .order -0.013321 -0.016186 -0.010456 (g-gl).g = 0.621E-01 g.g = 0.702E-01 gl.gl = 0.126E+00 g(Force) = 0.702E-01 g(Stress)= 0.000E+00 ortho = 0.273E-02 gamma = 0.49314 trial = 0.22614 opt step = 0.40309 (harmonic = 0.63877) maximal distance =0.01297133 next E = -678.642957 (d E = -0.01847) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5520553E-02 (-0.1410083E+00) number of electron 559.9999950 magnetization augmentation part 34.7410815 magnetization free energy = -0.668970999561E+03 energy without entropy= -0.668970999561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2903287E-02 (-0.3360863E-02) number of electron 559.9999950 magnetization augmentation part 34.7420086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.668973902849E+03 energy without entropy= -0.668973902849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1959624E-03 (-0.7987713E-04) number of electron 559.9999950 magnetization augmentation part 34.7417120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 1.0355 1.8224 free energy = -0.668973706886E+03 energy without entropy= -0.668973706886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2585047E-04 (-0.6184495E-04) number of electron 559.9999950 magnetization augmentation part 34.7417120 magnetization free energy = -0.668973681036E+03 energy without entropy= -0.668973681036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5999 2 -39.1045 3 -38.3191 4 -38.4946 5 -38.5999 6 -39.1045 7 -38.4946 8 -38.3191 9 -42.3372 10 -42.2343 11 -43.6537 12 -43.2946 13 -43.6824 14 -43.6824 15 -43.2946 16 -43.6537 17 -97.7657 18 -98.0862 19 -98.2556 20 -98.8195 21 -98.0862 22 -97.7657 23 -98.8195 24 -98.2556 25 -97.6244 26 -96.8129 27 -97.3428 28 -96.4075 29 -97.6244 30 -96.8129 31 -96.4075 32 -97.3428 33 -77.5261 34 -78.6791 35 -77.7278 36 -77.6894 37 -77.1030 38 -77.7883 39 -77.3058 40 -77.4302 41 -78.1045 42 -78.4715 43 -78.2931 44 -78.4747 45 -77.5439 46 -77.8986 47 -77.6960 48 -78.1395 49 -79.2846 50 -79.9735 51 -78.3909 52 -78.3754 53 -78.4324 54 -78.2640 55 -77.9004 56 -79.1595 57 -78.5273 58 -78.7798 59 -77.6825 60 -78.6791 61 -77.5261 62 -77.6894 63 -77.7278 64 -77.7883 65 -77.1030 66 -77.4302 67 -77.3058 68 -78.4715 69 -78.1045 70 -78.4747 71 -78.2931 72 -77.8986 73 -77.5439 74 -78.1395 75 -77.6960 76 -79.2846 77 -79.9735 78 -78.3754 79 -78.3909 80 -78.2640 81 -78.4324 82 -79.1595 83 -77.9004 84 -78.7798 85 -78.5273 86 -77.6825 87 -42.1418 88 -43.0170 89 -43.2336 90 -43.8545 91 -42.2470 92 -41.5795 93 -41.3446 94 -41.6740 95 -41.4035 96 -42.1736 97 -41.6653 98 -41.7470 99 -41.4376 100 -42.7548 101 -41.6114 102 -42.3562 103 -42.2790 104 -42.4615 105 -41.9180 106 -42.2193 107 -41.8425 108 -41.3515 109 -42.1418 110 -43.0170 111 -43.2336 112 -43.8545 113 -41.5795 114 -42.2470 115 -41.6740 116 -41.3447 117 -42.1736 118 -41.4035 119 -41.7470 120 -41.6653 121 -42.7549 122 -41.4376 123 -42.3563 124 -41.6114 125 -42.4615 126 -42.2789 127 -42.2193 128 -41.9179 129 -41.8425 130 -41.3514 E-fermi : -3.4293 XC(G=0): -4.1548 alpha+bet : -3.3226 Fermi energy: -3.4292656717 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8300 2.00000 2 -31.8300 2.00000 3 -31.3333 2.00000 4 -31.3333 2.00000 5 -31.2467 2.00000 6 -31.2401 2.00000 7 -31.0474 2.00000 8 -31.0418 2.00000 9 -27.2450 2.00000 10 -27.2439 2.00000 11 -26.5976 2.00000 12 -26.5971 2.00000 13 -26.5092 2.00000 14 -26.5072 2.00000 15 -26.1831 2.00000 16 -26.1813 2.00000 17 -24.5561 2.00000 18 -24.5561 2.00000 19 -23.8395 2.00000 20 -23.8394 2.00000 21 -23.8226 2.00000 22 -23.8223 2.00000 23 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0.41757 0.051213 0.046606 -0.024578 0.97026 1.93048 0.66592 -0.017850 0.017064 0.031020 0.16814 13.01619 1.30315 -0.000623 0.005172 -0.072160 2.52646 1.74698 0.66930 0.063273 -0.028416 0.027783 1.64069 13.46191 1.15580 0.003888 -0.095761 0.000525 7.83572 1.84742 3.90685 0.022813 -0.013317 -0.040340 7.50303 14.10030 4.15082 -0.014545 -0.035676 -0.010978 7.23437 3.03214 3.10188 -0.011126 0.001929 -0.051279 7.11316 13.02529 3.08387 0.026582 -0.018136 0.065322 5.68252 -0.01546 6.43518 0.017605 -0.002895 0.056630 4.24370 0.14196 6.98382 0.017501 -0.006837 0.006249 ----------------------------------------------------------------------------------- total drift: -0.000022 -0.000025 0.000058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6459458936 eV energy without entropy= -678.6459458936 energy(sigma->0) = -678.64594589 d Force = 0.6721454E-02[ 0.526E-02, 0.818E-02] d Energy = 0.7421072E-02-0.700E-03 d Force = 0.4199467E+01[ 0.420E+01, 0.419E+01] d Ewald = 0.4199469E+01-0.289E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3042176E-02 (-0.5625511E+00) number of electron 559.9999958 magnetization augmentation part 34.7336887 magnetization free energy = -0.668970664710E+03 energy without entropy= -0.668970664710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1156400E-01 (-0.1323309E-01) number of electron 559.9999958 magnetization augmentation part 34.7357318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.668982228710E+03 energy without entropy= -0.668982228710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7628521E-03 (-0.3094572E-03) number of electron 559.9999958 magnetization augmentation part 34.7347870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 1.0467 1.8138 free energy = -0.668981465858E+03 energy without entropy= -0.668981465858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1664800E-03 (-0.2423770E-03) number of electron 559.9999958 magnetization augmentation part 34.7338088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.1110 0.9130 0.9130 free energy = -0.668981299378E+03 energy without entropy= -0.668981299378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1451166E-04 (-0.4217861E-04) number of electron 559.9999958 magnetization augmentation part 34.7338088 magnetization free energy = -0.668981284866E+03 energy without entropy= -0.668981284866E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5947 2 -39.1005 3 -38.3153 4 -38.4742 5 -38.5947 6 -39.1005 7 -38.4742 8 -38.3153 9 -42.3212 10 -42.2180 11 -43.6610 12 -43.2894 13 -43.6914 14 -43.6914 15 -43.2894 16 -43.6610 17 -97.7599 18 -98.0771 19 -98.2683 20 -98.8133 21 -98.0771 22 -97.7599 23 -98.8133 24 -98.2683 25 -97.6202 26 -96.8152 27 -97.3359 28 -96.4049 29 -97.6202 30 -96.8152 31 -96.4049 32 -97.3359 33 -77.5518 34 -78.6775 35 -77.7245 36 -77.6875 37 -77.1097 38 -77.7796 39 -77.2946 40 -77.4204 41 -78.1187 42 -78.4650 43 -78.2977 44 -78.5037 45 -77.5284 46 -77.8868 47 -77.6930 48 -78.0951 49 -79.2947 50 -79.9674 51 -78.3824 52 -78.3557 53 -78.4226 54 -78.2699 55 -77.9022 56 -79.1556 57 -78.5081 58 -78.7729 59 -77.6848 60 -78.6775 61 -77.5518 62 -77.6875 63 -77.7245 64 -77.7796 65 -77.1097 66 -77.4204 67 -77.2946 68 -78.4650 69 -78.1187 70 -78.5037 71 -78.2977 72 -77.8869 73 -77.5284 74 -78.0951 75 -77.6930 76 -79.2947 77 -79.9674 78 -78.3557 79 -78.3824 80 -78.2699 81 -78.4226 82 -79.1556 83 -77.9022 84 -78.7729 85 -78.5081 86 -77.6848 87 -42.1555 88 -43.0419 89 -43.2354 90 -43.8453 91 -42.2440 92 -41.5231 93 -41.3251 94 -41.6268 95 -41.3762 96 -42.1536 97 -41.6540 98 -41.7586 99 -41.4490 100 -42.7693 101 -41.6044 102 -42.3613 103 -42.2637 104 -42.4419 105 -41.8747 106 -42.2102 107 -41.8376 108 -41.3573 109 -42.1555 110 -43.0419 111 -43.2355 112 -43.8453 113 -41.5231 114 -42.2440 115 -41.6268 116 -41.3251 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1.15986 -0.002186 -0.082174 0.007416 7.83979 1.84773 3.90534 0.017017 0.043018 -0.034911 7.50165 14.10137 4.14935 -0.012397 -0.035853 -0.007898 7.23265 3.03119 3.10204 0.008111 0.005447 -0.020441 7.10759 13.02488 3.08330 0.076273 -0.007122 0.148742 5.68479 -0.01497 6.44048 0.005875 -0.008459 0.075598 4.24546 0.14244 6.98788 0.007008 -0.006029 0.000122 ----------------------------------------------------------------------------------- total drift: -0.000018 -0.000027 0.000063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6518864134 eV energy without entropy= -678.6518864134 energy(sigma->0) = -678.65188641 d Force = 0.5328572E-02[ 0.134E-03, 0.105E-01] d Energy = 0.5940520E-02-0.612E-03 d Force = 0.8425814E+01[ 0.844E+01, 0.841E+01] d Ewald = 0.8425826E+01-0.119E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9194268E-02 (-0.1762049E+00) number of electron 559.9999959 magnetization augmentation part 34.7342730 magnetization free energy = -0.668990493646E+03 energy without entropy= -0.668990493646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3574981E-02 (-0.3963769E-02) number of electron 559.9999959 magnetization augmentation part 34.7342938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.668994068627E+03 energy without entropy= -0.668994068627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1678044E-03 (-0.8095190E-04) number of electron 559.9999959 magnetization augmentation part 34.7346411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 1.0366 1.7895 free energy = -0.668993900823E+03 energy without entropy= -0.668993900823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1510498E-04 (-0.6747004E-04) number of electron 559.9999959 magnetization augmentation part 34.7346411 magnetization free energy = -0.668993885718E+03 energy without entropy= -0.668993885718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5937 2 -39.1025 3 -38.3152 4 -38.4732 5 -38.5937 6 -39.1025 7 -38.4732 8 -38.3152 9 -42.3192 10 -42.2164 11 -43.6636 12 -43.2896 13 -43.6941 14 -43.6941 15 -43.2896 16 -43.6636 17 -97.7580 18 -98.0754 19 -98.2660 20 -98.8131 21 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-0.019856 0.97256 1.91800 0.66119 -0.051303 -0.001901 0.058059 0.16722 13.01610 1.30599 -0.028665 -0.014059 -0.072169 2.53031 1.74474 0.66946 0.085144 -0.055984 0.051817 1.64311 13.44392 1.16209 0.000274 -0.076149 0.010229 7.84208 1.84814 3.90433 0.015470 0.055953 -0.033690 7.50084 14.10174 4.14851 -0.013053 -0.026956 -0.006374 7.23177 3.03071 3.10201 0.010420 0.006207 -0.016236 7.10503 13.02462 3.08386 0.073921 -0.006783 0.138924 5.68604 -0.01477 6.44377 0.008390 -0.006912 0.073450 4.24644 0.14267 6.99007 0.002507 -0.005329 -0.003221 ----------------------------------------------------------------------------------- total drift: -0.000016 -0.000031 0.000068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6639590863 eV energy without entropy= -678.6639590863 energy(sigma->0) = -678.66395909 d Force = 0.1162290E-01[ 0.102E-01, 0.130E-01] d Energy = 0.1207267E-01-0.450E-03 d Force = 0.1628830E+01[ 0.164E+01, 0.161E+01] d Ewald = 0.1628826E+01 0.330E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012073 1 .order -0.011623 -0.013038 -0.010208 (g-gl).g = 0.111E+00 g.g = 0.107E+00 gl.gl = 0.702E-01 g(Force) = 0.107E+00 g(Stress)= 0.000E+00 ortho = 0.380E-03 gamma = 1.57669 trial = 0.12076 opt step = 0.48303 (harmonic = 0.55628) maximal distance =0.02642305 next E = -678.681917 (d E = -0.03003) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4299145E-02 (-0.1590946E+01) number of electron 559.9999967 magnetization augmentation part 34.7349919 magnetization free energy = -0.668989601678E+03 energy without entropy= -0.668989601678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3165053E-01 (-0.3534338E-01) number of electron 559.9999967 magnetization augmentation part 34.7358526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.669021252209E+03 energy without entropy= -0.669021252209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1671853E-02 (-0.7596278E-03) number of electron 559.9999967 magnetization augmentation part 34.7354574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 1.0428 1.7791 free energy = -0.669019580356E+03 energy without entropy= -0.669019580356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3433532E-03 (-0.6073959E-03) number of electron 559.9999967 magnetization augmentation part 34.7353789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.0293 0.9090 0.9090 free energy = -0.669019237002E+03 energy without entropy= -0.669019237002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4193525E-04 (-0.1037807E-03) number of electron 559.9999967 magnetization augmentation part 34.7350866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.3556 0.8519 1.0194 1.0194 free energy = -0.669019195067E+03 energy without entropy= -0.669019195067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1481517E-04 (-0.3214062E-04) number of electron 559.9999967 magnetization augmentation part 34.7350866 magnetization free energy = -0.669019209882E+03 energy without entropy= -0.669019209882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5973 2 -39.1137 3 -38.3161 4 -38.4842 5 -38.5973 6 -39.1137 7 -38.4842 8 -38.3161 9 -42.3196 10 -42.2203 11 -43.6753 12 -43.2918 13 -43.7004 14 -43.7004 15 -43.2918 16 -43.6753 17 -97.7548 18 -98.0746 19 -98.2647 20 -98.8159 21 -98.0746 22 -97.7548 23 -98.8159 24 -98.2647 25 -97.6246 26 -96.8263 27 -97.3336 28 -96.4151 29 -97.6246 30 -96.8263 31 -96.4151 32 -97.3336 33 -77.5266 34 -78.6394 35 -77.7346 36 -77.7107 37 -77.0913 38 -77.7963 39 -77.2932 40 -77.4014 41 -78.1183 42 -78.4763 43 -78.3061 44 -78.4800 45 -77.5218 46 -77.8654 47 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-0.015540 -0.000344 -0.003235 7.22913 3.02928 3.10192 0.016611 0.008072 -0.005458 7.09738 13.02383 3.08554 0.065660 -0.005081 0.109258 5.68980 -0.01414 6.45365 0.014347 -0.005611 0.070199 4.24939 0.14335 6.99663 -0.009188 -0.005939 -0.010753 ----------------------------------------------------------------------------------- total drift: -0.000012 -0.000048 0.000055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6877149713 eV energy without entropy= -678.6877149713 energy(sigma->0) = -678.68771497 d Force = 0.2211620E-01[ 0.136E-01, 0.306E-01] d Energy = 0.2375588E-01-0.164E-02 d Force = 0.5067882E+01[ 0.520E+01, 0.493E+01] d Ewald = 0.5067820E+01 0.621E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1265310E+00 (-0.6361161E+01) number of electron 559.9999972 magnetization augmentation part 34.7350933 magnetization free energy = -0.668892664072E+03 energy without entropy= -0.668892664072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1279901E+00 (-0.1415893E+00) number of electron 559.9999972 magnetization augmentation part 34.7405060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 0.9802 free energy = -0.669020654127E+03 energy without entropy= -0.669020654127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6828828E-02 (-0.3026863E-02) number of electron 559.9999972 magnetization augmentation part 34.7354487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.0441 1.7654 free energy = -0.669013825299E+03 energy without entropy= -0.669013825299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1551839E-02 (-0.2290351E-02) number of electron 559.9999972 magnetization augmentation part 34.7334647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 2.0195 0.9136 0.9136 free energy = -0.669012273460E+03 energy without entropy= -0.669012273460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1371076E-03 (-0.3899862E-03) number of electron 559.9999972 magnetization augmentation part 34.7333270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.3243 0.8535 1.0182 1.0182 free energy = -0.669012136353E+03 energy without entropy= -0.669012136353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6023141E-04 (-0.1138361E-03) number of electron 559.9999972 magnetization augmentation part 34.7332154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.4029 1.0869 1.0869 0.9210 0.9210 free energy = -0.669012196584E+03 energy without entropy= -0.669012196584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.3516741E-04 (-0.7311475E-05) number of electron 559.9999972 magnetization augmentation part 34.7332154 magnetization free energy = -0.669012231751E+03 energy without entropy= -0.669012231751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6066 2 -39.1376 3 -38.3189 4 -38.5089 5 -38.6066 6 -39.1376 7 -38.5089 8 -38.3189 9 -42.3213 10 -42.2310 11 -43.6995 12 -43.2969 13 -43.7137 14 -43.7137 15 -43.2969 16 -43.6995 17 -97.7496 18 -98.0752 19 -98.2623 20 -98.8234 21 -98.0752 22 -97.7496 23 -98.8234 24 -98.2623 25 -97.6351 26 -96.8467 27 -97.3325 28 -96.4374 29 -97.6351 30 -96.8467 31 -96.4374 32 -97.3325 33 -77.4857 34 -78.5843 35 -77.7532 36 -77.7434 37 -77.0671 38 -77.8216 39 -77.2904 40 -77.3787 41 -78.1136 42 -78.4923 43 -78.3261 44 -78.4490 45 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7.49353 14.10505 4.14095 -0.020584 0.051660 0.003923 7.22385 3.02641 3.10173 0.029211 0.011593 0.015834 7.08207 13.02226 3.08891 0.052424 -0.001992 0.057814 5.69732 -0.01288 6.47340 0.022766 -0.005591 0.069944 4.25530 0.14470 7.00975 -0.030248 -0.008683 -0.024867 ----------------------------------------------------------------------------------- total drift: 0.000018 -0.000068 0.000042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6777608533 eV energy without entropy= -678.6777608533 energy(sigma->0) = -678.67776085 d Force =-0.1043406E-01[-0.481E-01, 0.272E-01] d Energy =-0.9954118E-02-0.480E-03 d Force = 0.1095383E+02[ 0.115E+02, 0.104E+02] d Ewald = 0.1095369E+02 0.134E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3590577E-01 (-0.2589008E+01) number of electron 559.9999976 magnetization augmentation part 34.7368108 magnetization free energy = -0.668976290810E+03 energy without entropy= -0.668976290810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5261430E-01 (-0.5845876E-01) number of electron 559.9999976 magnetization augmentation part 34.7407030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.669028905112E+03 energy without entropy= -0.669028905112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2792523E-02 (-0.1202062E-02) number of electron 559.9999976 magnetization augmentation part 34.7354606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 1.0491 1.7239 free energy = -0.669026112589E+03 energy without entropy= -0.669026112589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4987458E-03 (-0.9400183E-03) number of electron 559.9999976 magnetization augmentation part 34.7330686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.0133 0.9318 0.9318 free energy = -0.669025613843E+03 energy without entropy= -0.669025613843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4468150E-04 (-0.1528150E-03) number of electron 559.9999976 magnetization augmentation part 34.7339327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.3776 1.0395 1.0395 0.8511 free energy = -0.669025569161E+03 energy without entropy= -0.669025569161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3037345E-04 (-0.5101671E-04) number of electron 559.9999976 magnetization augmentation part 34.7339327 magnetization free energy = -0.669025599535E+03 energy without entropy= -0.669025599535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6021 2 -39.1264 3 -38.3190 4 -38.4983 5 -38.6021 6 -39.1264 7 -38.4983 8 -38.3190 9 -42.3205 10 -42.2276 11 -43.6806 12 -43.2959 13 -43.7074 14 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-41.6365 98 -41.6947 99 -41.4723 100 -42.7263 101 -41.5598 102 -42.2997 103 -42.2784 104 -42.4288 105 -41.8939 106 -42.1849 107 -41.8657 108 -41.3942 109 -42.1814 110 -43.0628 111 -43.2544 112 -43.8305 113 -41.5348 114 -42.2599 115 -41.6570 116 -41.2885 117 -42.1707 118 -41.3541 119 -41.6947 120 -41.6365 121 -42.7263 122 -41.4722 123 -42.2997 124 -41.5598 125 -42.4288 126 -42.2784 127 -42.1849 128 -41.8938 129 -41.8656 130 -41.3941 E-fermi : -3.3148 XC(G=0): -4.1538 alpha+bet : -3.3226 Fermi energy: -3.3147996398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8515 2.00000 2 -31.8515 2.00000 3 -31.3348 2.00000 4 -31.3348 2.00000 5 -31.2507 2.00000 6 -31.2442 2.00000 7 -31.0474 2.00000 8 -31.0420 2.00000 9 -27.2573 2.00000 10 -27.2562 2.00000 11 -26.6084 2.00000 12 -26.6079 2.00000 13 -26.4834 2.00000 14 -26.4813 2.00000 15 -26.1863 2.00000 16 -26.1846 2.00000 17 -24.5376 2.00000 18 -24.5376 2.00000 19 -23.8860 2.00000 20 -23.8860 2.00000 21 -23.7857 2.00000 22 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0.59122 -0.023455 0.094121 -0.041482 7.78968 9.22009 0.41740 -0.024329 0.035050 -0.012565 0.97543 1.89527 0.65385 0.030391 0.028799 0.035466 0.16514 13.01573 1.30969 -0.057217 -0.029538 -0.061874 2.53913 1.73943 0.67081 0.030149 -0.019347 0.034535 1.64746 13.40978 1.17362 0.000337 -0.040164 0.031784 7.85391 1.85028 3.89908 0.005714 0.126531 -0.028272 7.49664 14.10364 4.14417 -0.017079 0.017492 -0.000746 7.22722 3.02824 3.10185 0.021000 0.009196 0.001213 7.09185 13.02326 3.08676 0.060974 -0.004094 0.090447 5.69252 -0.01368 6.46079 0.018881 -0.005178 0.069107 4.25153 0.14384 7.00137 -0.017367 -0.006928 -0.015592 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000056 0.000047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6929983119 eV energy without entropy= -678.6929983119 energy(sigma->0) = -678.69299831 d Force = 0.1443960E-01[-0.183E-02, 0.307E-01] d Energy = 0.1523746E-01-0.798E-03 d Force =-0.7120560E+01[-0.690E+01,-0.734E+01] d Ewald =-0.7120551E+01-0.862E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8673181E-02 (-0.6769585E+00) number of electron 559.9999973 magnetization augmentation part 34.7426869 magnetization free energy = -0.669034242342E+03 energy without entropy= -0.669034242342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1350561E-01 (-0.1509487E-01) number of electron 559.9999973 magnetization augmentation part 34.7411605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.0243 free energy = -0.669047747949E+03 energy without entropy= -0.669047747949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8415482E-03 (-0.3175492E-03) number of electron 559.9999973 magnetization augmentation part 34.7414472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 1.0568 1.8544 free energy = -0.669046906401E+03 energy without entropy= -0.669046906401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1154895E-03 (-0.2298470E-03) number of electron 559.9999973 magnetization augmentation part 34.7425773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.1052 0.9962 0.9962 free energy = -0.669046790912E+03 energy without entropy= -0.669046790912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1670205E-04 (-0.4172537E-04) number of electron 559.9999973 magnetization augmentation part 34.7425773 magnetization free energy = -0.669046774209E+03 energy without entropy= -0.669046774209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6038 2 -39.1236 3 -38.3169 4 -38.4877 5 -38.6038 6 -39.1236 7 -38.4877 8 -38.3169 9 -42.3237 10 -42.2336 11 -43.6880 12 -43.2950 13 -43.7127 14 -43.7127 15 -43.2950 16 -43.6880 17 -97.7539 18 -98.0768 19 -98.2532 20 -98.8239 21 -98.0768 22 -97.7540 23 -98.8239 24 -98.2532 25 -97.6244 26 -96.8338 27 -97.3337 28 -96.4185 29 -97.6244 30 -96.8338 31 -96.4185 32 -97.3337 33 -77.5132 34 -78.6380 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117 -42.1809 118 -41.3656 119 -41.6980 120 -41.6382 121 -42.7173 122 -41.4610 123 -42.2780 124 -41.5526 125 -42.4536 126 -42.2704 127 -42.1851 128 -41.9151 129 -41.8735 130 -41.3950 E-fermi : -3.3121 XC(G=0): -4.1508 alpha+bet : -3.3226 Fermi energy: -3.3120944525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8486 2.00000 2 -31.8486 2.00000 3 -31.3362 2.00000 4 -31.3362 2.00000 5 -31.2402 2.00000 6 -31.2337 2.00000 7 -31.0453 2.00000 8 -31.0400 2.00000 9 -27.2512 2.00000 10 -27.2501 2.00000 11 -26.6249 2.00000 12 -26.6244 2.00000 13 -26.4868 2.00000 14 -26.4847 2.00000 15 -26.1872 2.00000 16 -26.1854 2.00000 17 -24.5266 2.00000 18 -24.5265 2.00000 19 -23.8802 2.00000 20 -23.8801 2.00000 21 -23.7739 2.00000 22 -23.7736 2.00000 23 -23.5560 2.00000 24 -23.5149 2.00000 25 -23.2909 2.00000 26 -23.2791 2.00000 27 -23.2733 2.00000 28 -23.2387 2.00000 29 -23.1622 2.00000 30 -23.1622 2.00000 31 -23.0628 2.00000 32 -23.0527 2.00000 33 -23.0481 2.00000 34 -23.0406 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1.17810 0.034154 -0.042957 0.023116 7.85821 1.85243 3.89690 0.014523 0.039025 -0.034029 7.49495 14.10451 4.14260 -0.017192 0.000087 -0.006550 7.22582 3.02746 3.10181 0.012593 0.011345 -0.008358 7.08778 13.02273 3.08878 0.022936 -0.011965 0.018969 5.69504 -0.01335 6.46764 0.031931 0.002308 0.051068 4.25316 0.14418 7.00525 -0.016652 -0.008574 -0.020509 ----------------------------------------------------------------------------------- total drift: 0.000015 -0.000058 0.000040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7124127658 eV energy without entropy= -678.7124127658 energy(sigma->0) = -678.71241277 d Force = 0.1984330E-01[ 0.140E-01, 0.257E-01] d Energy = 0.1941445E-01 0.429E-03 d Force = 0.3696827E+01[ 0.374E+01, 0.366E+01] d Ewald = 0.3696772E+01 0.558E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019414 1 .order -0.019843 -0.025690 -0.013996 (g-gl).g = 0.106E+00 g.g = 0.110E+00 gl.gl = 0.107E+00 g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho = 0.395E-02 gamma = 0.99189 trial = 0.22559 opt step = 0.49560 (harmonic = 0.49560) maximal distance =0.02785065 next E = -678.721218 (d E = -0.02822) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7748816E-02 (-0.9711798E+00) number of electron 559.9999959 magnetization augmentation part 34.7518427 magnetization free energy = -0.669039042096E+03 energy without entropy= -0.669039042096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1970994E-01 (-0.2182568E-01) number of electron 559.9999959 magnetization augmentation part 34.7498313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 1.0109 free energy = -0.669058752036E+03 energy without entropy= -0.669058752036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1100187E-02 (-0.4490600E-03) number of electron 559.9999959 magnetization augmentation part 34.7499464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 1.0440 1.9267 free energy = -0.669057651849E+03 energy without entropy= -0.669057651849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1500893E-03 (-0.3492602E-03) number of electron 559.9999959 magnetization augmentation part 34.7512582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.1156 0.9790 0.9790 free energy = -0.669057501760E+03 energy without entropy= -0.669057501760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3096260E-04 (-0.6679868E-04) number of electron 559.9999959 magnetization augmentation part 34.7512582 magnetization free energy = -0.669057470797E+03 energy without entropy= -0.669057470797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6057 2 -39.1209 3 -38.3144 4 -38.4758 5 -38.6057 6 -39.1209 7 -38.4758 8 -38.3144 9 -42.3266 10 -42.2424 11 -43.6962 12 -43.2943 13 -43.7197 14 -43.7197 15 -43.2943 16 -43.6962 17 -97.7541 18 -98.0798 19 -98.2398 20 -98.8286 21 -98.0798 22 -97.7541 23 -98.8286 24 -98.2398 25 -97.6163 26 -96.8317 27 -97.3315 28 -96.4096 29 -97.6163 30 -96.8317 31 -96.4096 32 -97.3314 33 -77.5136 34 -78.6593 35 -77.7301 36 -77.7270 37 -77.0888 38 -77.8148 39 -77.2893 40 -77.4266 41 -78.0964 42 -78.5406 43 -78.3064 44 -78.4707 45 -77.5301 46 -77.8355 47 -77.6862 48 -78.1393 49 -79.3184 50 -79.9200 51 -78.3623 52 -78.4253 53 -78.4106 54 -78.2653 55 -77.8787 56 -79.1177 57 -78.5037 58 -78.7749 59 -77.7108 60 -78.6593 61 -77.5136 62 -77.7270 63 -77.7301 64 -77.8148 65 -77.0888 66 -77.4266 67 -77.2893 68 -78.5406 69 -78.0964 70 -78.4707 71 -78.3064 72 -77.8355 73 -77.5301 74 -78.1393 75 -77.6862 76 -79.3184 77 -79.9200 78 -78.4254 79 -78.3623 80 -78.2653 81 -78.4106 82 -79.1177 83 -77.8787 84 -78.7749 85 -78.5037 86 -77.7108 87 -42.1791 88 -43.0292 89 -43.2258 90 -43.8053 91 -42.2054 92 -41.6575 93 -41.3013 94 -41.7606 95 -41.3812 96 -42.1896 97 -41.6404 98 -41.7039 99 -41.4447 100 -42.7058 101 -41.5431 102 -42.2530 103 -42.2612 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105369.24368105034.76365************ -413.27697 61.24585 862.10024 Hartree114576.49090114253.66711************ -255.30716 -20.21332 578.32195 E(xc) -2506.27618 -2507.27223 -2507.25349 -0.02342 -0.35490 2.78894 Local ************************214586.58014 647.91438 -43.64706 -1373.14940 n-local -672.63810 -676.86061 -681.13181 -2.00353 5.87618 -1.88927 augment 154.36597 156.39280 163.89379 1.29093 -0.74576 -3.19841 Kinetic 10187.01883 10233.30461 10292.43931 27.22675 -0.34566 -64.52882 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99321 -10.70110 -8.16473 -0.48341 0.04733 0.63118 ------------------------------------------------------------------------------------- Total -1.50300 5.05285 -1.83487 5.33758 1.86267 1.07640 in kB -0.67914 2.28317 -0.82910 2.41183 0.84166 0.48638 external pressure = 0.26 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 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 ----------------------------------------------------------------------------------------------- 0.470E+02 0.477E+00 0.249E+03 -.474E+02 -.469E+00 -.251E+03 0.363E+00 -.454E-01 0.198E+01 0.269E-02 -.526E-02 -.473E-03 -.749E+02 -.590E+01 -.283E+03 0.747E+02 0.543E+01 0.283E+03 0.300E+00 0.433E+00 -.246E+00 0.195E-02 -.911E-02 0.232E-02 0.845E+02 -.732E+02 -.370E+03 -.840E+02 0.731E+02 0.372E+03 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0.97841 1.87806 0.64891 0.079320 0.054267 0.019960 0.16214 13.01474 1.31112 -0.011609 0.027923 -0.031609 2.54680 1.73479 0.67270 -0.095329 0.060559 -0.027313 1.65089 13.38193 1.18346 0.071066 -0.047393 0.014534 7.86336 1.85500 3.89428 0.026633 -0.065170 -0.041396 7.49293 14.10555 4.14073 -0.017324 -0.020653 -0.013603 7.22414 3.02652 3.10175 0.002337 0.013562 -0.020270 7.08292 13.02210 3.09121 -0.023927 -0.021828 -0.065935 5.69807 -0.01295 6.47584 0.046906 0.010781 0.032128 4.25512 0.14459 7.00990 -0.015551 -0.011140 -0.025757 ----------------------------------------------------------------------------------- total drift: 0.000012 -0.000054 0.000027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7210310770 eV energy without entropy= -678.7210310770 energy(sigma->0) = -678.72103108 d Force = 0.8679848E-02[ 0.607E-03, 0.168E-01] d Energy = 0.8618311E-02 0.615E-04 d Force = 0.4533773E+01[ 0.459E+01, 0.447E+01] d Ewald = 0.4533688E+01 0.848E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8727076E-02 (-0.6402163E+00) number of electron 559.9999937 magnetization augmentation part 34.7552202 magnetization free energy = -0.669066228836E+03 energy without entropy= -0.669066228836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1238186E-01 (-0.1391069E-01) number of electron 559.9999937 magnetization augmentation part 34.7549393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 0.9124 free energy = -0.669078610698E+03 energy without entropy= -0.669078610698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6405074E-03 (-0.2842242E-03) number of electron 559.9999937 magnetization augmentation part 34.7541743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 0.9999 1.7670 free energy = -0.669077970191E+03 energy without entropy= -0.669077970191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1491527E-03 (-0.2517202E-03) number of electron 559.9999937 magnetization augmentation part 34.7543700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 2.1000 0.9049 0.9049 free energy = -0.669077821038E+03 energy without entropy= -0.669077821038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1733227E-04 (-0.4468581E-04) number of electron 559.9999937 magnetization augmentation part 34.7543700 magnetization free energy = -0.669077803706E+03 energy without entropy= -0.669077803706E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6127 2 -39.1214 3 -38.3146 4 -38.4819 5 -38.6127 6 -39.1214 7 -38.4819 8 -38.3146 9 -42.3231 10 -42.2579 11 -43.6880 12 -43.2918 13 -43.7221 14 -43.7221 15 -43.2918 16 -43.6880 17 -97.7556 18 -98.0858 19 -98.2397 20 -98.8346 21 -98.0858 22 -97.7556 23 -98.8346 24 -98.2397 25 -97.6173 26 -96.8388 27 -97.3287 28 -96.4178 29 -97.6173 30 -96.8388 31 -96.4178 32 -97.3287 33 -77.5075 34 -78.6582 35 -77.7242 36 -77.7286 37 -77.0964 38 -77.8137 39 -77.2852 40 -77.4265 41 -78.0957 42 -78.5299 43 -78.3120 44 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0.278E-03 0.327E-05 ----------------------------------------------------------------------------------------------- 0.153E-04 -.527E-04 0.618E-05 -.625E-12 -.213E-13 0.313E-12 0.622E-14 -.377E-13 -.400E-14 -.160E-05 -.208E-06 -.208E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38249 7.95226 3.82625 0.004693 -0.044233 -0.020951 5.24389 8.21618 6.07982 -0.008613 -0.042821 -0.026481 5.51249 13.06052 6.16134 0.066887 0.021007 -0.004700 5.55955 2.77467 5.87321 -0.014372 0.011121 -0.011959 0.01911 0.07554 6.13447 -0.004693 0.044233 0.020951 3.15771 -0.18838 3.88091 0.008613 0.042821 0.026481 2.84205 5.25313 4.08752 0.014372 -0.011121 0.011959 2.88911 11.02288 3.79938 -0.066887 -0.021007 0.004700 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.99678 4.23005 0.82202 0.024938 0.001041 -0.002350 1.73754 13.07236 8.51927 0.019727 -0.034691 -0.052561 5.81711 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14.10605 4.13916 -0.014030 -0.000079 -0.003391 7.22292 3.02600 3.10144 -0.011067 0.020340 -0.043966 7.07897 13.02133 3.09212 0.009312 -0.017113 -0.015987 5.70096 -0.01251 6.48238 0.035895 0.007726 0.045158 4.25637 0.14474 7.01301 -0.019292 -0.011416 -0.030961 ----------------------------------------------------------------------------------- total drift: 0.000014 -0.000053 0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7411538725 eV energy without entropy= -678.7411538725 energy(sigma->0) = -678.74115387 d Force = 0.2017105E-01[ 0.175E-01, 0.228E-01] d Energy = 0.2012280E-01 0.483E-04 d Force = 0.7746232E+01[ 0.780E+01, 0.769E+01] d Ewald = 0.7746227E+01 0.574E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020123 1 .order -0.020171 -0.022829 -0.017513 (g-gl).g = 0.792E-01 g.g = 0.800E-01 gl.gl = 0.110E+00 g(Force) = 0.800E-01 g(Stress)= 0.000E+00 ortho = 0.225E-02 gamma = 0.71979 trial = 0.27959 opt step = 1.11836 (harmonic = 1.20072) maximal distance =0.04779373 next E = -678.770051 (d E = -0.04902) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7688733E-01 (-0.5766307E+01) number of electron 559.9999904 magnetization augmentation part 34.7680512 magnetization free energy = -0.669000933709E+03 energy without entropy= -0.669000933709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1131750E+00 (-0.1269004E+00) number of electron 559.9999904 magnetization augmentation part 34.7721470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.669114108745E+03 energy without entropy= -0.669114108745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6035904E-02 (-0.2605159E-02) number of electron 559.9999904 magnetization augmentation part 34.7652344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 1.0015 1.7248 free energy = -0.669108072841E+03 energy without entropy= -0.669108072841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1824826E-02 (-0.2234609E-02) number of electron 559.9999904 magnetization augmentation part 34.7629089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.0976 0.9072 0.9072 free energy = -0.669106248014E+03 energy without entropy= -0.669106248014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1565320E-03 (-0.4049422E-03) number of electron 559.9999904 magnetization augmentation part 34.7631310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 2.3678 1.0038 1.0038 0.8478 free energy = -0.669106091482E+03 energy without entropy= -0.669106091482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3411058E-04 (-0.1132875E-03) number of electron 559.9999904 magnetization augmentation part 34.7628188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 2.4564 1.0586 1.0586 0.9547 0.9547 free energy = -0.669106125593E+03 energy without entropy= -0.669106125593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2249595E-04 (-0.6954168E-05) number of electron 559.9999904 magnetization augmentation part 34.7628188 magnetization free energy = -0.669106148089E+03 energy without entropy= -0.669106148089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6392 2 -39.1289 3 -38.3184 4 -38.5125 5 -38.6392 6 -39.1289 7 -38.5125 8 -38.3184 9 -42.3128 10 -42.3134 11 -43.6605 12 -43.2846 13 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0.58626 0.218218 -0.047526 0.104729 7.78715 9.22499 0.41640 0.036055 -0.024529 0.054249 0.98754 1.85303 0.64197 0.009983 0.010874 0.047989 0.15663 13.01463 1.31174 -0.022163 -0.022795 -0.015294 2.55412 1.73052 0.67430 0.011751 -0.029037 0.020650 1.66029 13.33413 1.20023 0.027925 -0.019484 0.029244 7.88015 1.85913 3.88424 0.009951 -0.007209 -0.051120 7.48596 14.10755 4.13442 -0.003442 0.058337 0.027007 7.21926 3.02445 3.10050 -0.052133 0.040462 -0.117473 7.06712 13.01902 3.09487 0.111613 -0.002039 0.131690 5.70962 -0.01119 6.50202 -0.004487 -0.005885 0.091507 4.26011 0.14521 7.02236 -0.025807 -0.014386 -0.044236 ----------------------------------------------------------------------------------- total drift: 0.000063 0.000033 0.000042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7690517965 eV energy without entropy= -678.7690517965 energy(sigma->0) = -678.76905180 d Force = 0.2782370E-01[ 0.311E-02, 0.525E-01] d Energy = 0.2789792E-01-0.742E-04 d Force = 0.2394096E+02[ 0.245E+02, 0.234E+02] d Ewald = 0.2394122E+02-0.261E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9903722E-02 (-0.4749765E+00) number of electron 559.9999908 magnetization augmentation part 34.7615629 magnetization free energy = -0.669116029315E+03 energy without entropy= -0.669116029315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9174981E-02 (-0.1040689E-01) number of electron 559.9999908 magnetization augmentation part 34.7617835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.669125204296E+03 energy without entropy= -0.669125204296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4673791E-03 (-0.2250420E-03) number of electron 559.9999908 magnetization augmentation part 34.7610194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 1.0987 1.5107 free energy = -0.669124736917E+03 energy without entropy= -0.669124736917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9389273E-04 (-0.1546299E-03) number of electron 559.9999908 magnetization augmentation part 34.7606493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 1.9938 0.9539 0.9539 free energy = -0.669124643024E+03 energy without entropy= -0.669124643024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1788437E-04 (-0.2720081E-04) number of electron 559.9999908 magnetization augmentation part 34.7606493 magnetization free energy = -0.669124660908E+03 energy without entropy= -0.669124660908E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6485 2 -39.1326 3 -38.3197 4 -38.5176 5 -38.6485 6 -39.1326 7 -38.5176 8 -38.3197 9 -42.3113 10 -42.3119 11 -43.6555 12 -43.2811 13 -43.7302 14 -43.7302 15 -43.2811 16 -43.6555 17 -97.7600 18 -98.1151 19 -98.2432 20 -98.8636 21 -98.1151 22 -97.7600 23 -98.8635 24 -98.2432 25 -97.6264 26 -96.8730 27 -97.3250 28 -96.4639 29 -97.6264 30 -96.8730 31 -96.4638 32 -97.3250 33 -77.5086 34 -78.6781 35 -77.7096 36 -77.7311 37 -77.1048 38 -77.8069 39 -77.2856 40 -77.4541 41 -78.0949 42 -78.5100 43 -78.3202 44 -78.5228 45 -77.5447 46 -77.9351 47 -77.6846 48 -78.2226 49 -79.3287 50 -79.8553 51 -78.3272 52 -78.5122 53 -78.3820 54 -78.2671 55 -77.8513 56 -79.1076 57 -78.5036 58 -78.8275 59 -77.7417 60 -78.6781 61 -77.5086 62 -77.7311 63 -77.7096 64 -77.8069 65 -77.1048 66 -77.4541 67 -77.2856 68 -78.5100 69 -78.0949 70 -78.5228 71 -78.3202 72 -77.9351 73 -77.5448 74 -78.2226 75 -77.6846 76 -79.3287 77 -79.8553 78 -78.5122 79 -78.3272 80 -78.2671 81 -78.3820 82 -79.1076 83 -77.8513 84 -78.8275 85 -78.5036 86 -77.7417 87 -42.1830 88 -43.0765 89 -43.1562 90 -43.7052 91 -42.2014 92 -41.7875 93 -41.2216 94 -41.8689 95 -41.3518 96 -42.1643 97 -41.6373 98 -41.7356 99 -41.4402 100 -42.7245 101 -41.4632 102 -42.2674 103 -42.2739 104 -42.5159 105 -41.8930 106 -42.2533 107 -41.9043 108 -41.4382 109 -42.1831 110 -43.0764 111 -43.1562 112 -43.7052 113 -41.7875 114 -42.2014 115 -41.8689 116 -41.2215 117 -42.1643 118 -41.3518 119 -41.7357 120 -41.6373 121 -42.7244 122 -41.4402 123 -42.2674 124 -41.4633 125 -42.5160 126 -42.2740 127 -42.2533 128 -41.8930 129 -41.9044 130 -41.4383 E-fermi : -3.3267 XC(G=0): -4.1720 alpha+bet : -3.3226 Fermi energy: -3.3267430537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8575 2.00000 2 -31.8575 2.00000 3 -31.3800 2.00000 4 -31.3800 2.00000 5 -31.2698 2.00000 6 -31.2633 2.00000 7 -31.0482 2.00000 8 -31.0434 2.00000 9 -27.2748 2.00000 10 -27.2737 2.00000 11 -26.6553 2.00000 12 -26.6548 2.00000 13 -26.5464 2.00000 14 -26.5442 2.00000 15 -26.1653 2.00000 16 -26.1635 2.00000 17 -24.4207 2.00000 18 -24.4206 2.00000 19 -23.8908 2.00000 20 -23.8907 2.00000 21 -23.7750 2.00000 22 -23.7744 2.00000 23 -23.6224 2.00000 24 -23.5772 2.00000 25 -23.3264 2.00000 26 -23.3141 2.00000 27 -23.2783 2.00000 28 -23.2320 2.00000 29 -23.1747 2.00000 30 -23.1657 2.00000 31 -23.1648 2.00000 32 -23.1584 2.00000 33 -23.0689 2.00000 34 -23.0660 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6.86421 -0.097957 0.008426 -0.102968 1.18372 5.00353 6.86126 0.034054 -0.032447 0.082852 2.68955 8.03865 3.45253 -0.007043 -0.002029 -0.075787 4.14060 7.88255 2.93600 0.015683 0.020587 0.046313 8.37773 -0.12778 1.60431 -0.026271 0.006736 -0.030117 7.51947 -1.32795 1.01919 -0.036590 -0.071981 -0.019925 6.18527 1.38486 9.79641 -0.026587 0.177232 0.020186 5.49331 1.84358 11.15395 0.010511 0.136705 -0.138370 1.64124 2.64920 4.97176 0.155559 -0.177876 0.127143 1.47801 13.60388 4.69271 0.024787 0.019839 0.041991 0.84261 2.30870 3.64167 -0.030218 -0.135771 -0.056333 0.84546 13.51177 3.14266 0.116897 -0.007979 -0.037229 5.14633 6.76272 0.64803 0.111189 -0.001804 0.077737 6.34786 8.62796 0.13345 0.038307 -0.027301 0.058205 6.68022 6.56373 0.58625 0.147658 -0.003715 0.056283 7.78692 9.22551 0.41665 0.013881 -0.014786 0.053120 0.98955 1.84777 0.64080 -0.000171 0.007709 0.049644 0.15532 13.01446 1.31177 -0.004927 -0.016841 -0.006933 2.55576 1.72942 0.67478 0.008521 -0.029171 0.014065 1.66248 13.32382 1.20400 0.015441 -0.014629 0.029842 7.88379 1.85997 3.88177 0.006699 0.009968 -0.050076 7.48446 14.10835 4.13325 0.002486 0.024617 0.022812 7.21788 3.02427 3.09947 -0.034054 0.032447 -0.082852 7.06449 13.01836 3.09652 0.097957 -0.008426 0.102968 5.71205 -0.01085 6.50820 0.007043 0.002029 0.075787 4.26100 0.14525 7.02472 -0.015683 -0.020587 -0.046313 ----------------------------------------------------------------------------------- total drift: 0.000058 0.000058 0.000036 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7868342480 eV energy without entropy= -678.7868342480 energy(sigma->0) = -678.78683425 d Force = 0.1756165E-01[ 0.150E-01, 0.201E-01] d Energy = 0.1778245E-01-0.221E-03 d Force = 0.1343639E+02[ 0.135E+02, 0.134E+02] d Ewald = 0.1343634E+02 0.520E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017782 1 .order -0.017562 -0.020094 -0.015029 (g-gl).g = 0.140E+00 g.g = 0.141E+00 gl.gl = 0.800E-01 g(Force) = 0.141E+00 g(Stress)= 0.000E+00 ortho = 0.371E-02 gamma = 1.75478 trial = 0.13578 opt step = 0.53865 (harmonic = 0.53865) maximal distance =0.04090063 next E = -678.808911 (d E = -0.03986) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5246874E-01 (-0.4171394E+01) number of electron 559.9999894 magnetization augmentation part 34.7561818 magnetization free energy = -0.669072174286E+03 energy without entropy= -0.669072174286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8189508E-01 (-0.9227092E-01) number of electron 559.9999894 magnetization augmentation part 34.7601183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 0.8982 free energy = -0.669154069368E+03 energy without entropy= -0.669154069368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4256000E-02 (-0.1955439E-02) number of electron 559.9999894 magnetization augmentation part 34.7548307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 1.0963 1.5032 free energy = -0.669149813368E+03 energy without entropy= -0.669149813368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1118818E-02 (-0.1358912E-02) number of electron 559.9999894 magnetization augmentation part 34.7521648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 1.9823 0.9627 0.9627 free energy = -0.669148694550E+03 energy without entropy= -0.669148694550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6111516E-04 (-0.2473634E-03) number of electron 559.9999894 magnetization augmentation part 34.7526629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.4563 1.0243 1.0243 0.8632 free energy = -0.669148633435E+03 energy without entropy= -0.669148633435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8665004E-04 (-0.5636391E-04) number of electron 559.9999894 magnetization augmentation part 34.7526629 magnetization free energy = -0.669148720085E+03 energy without entropy= -0.669148720085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6709 2 -39.1400 3 -38.3228 4 -38.5206 5 -38.6709 6 -39.1400 7 -38.5206 8 -38.3228 9 -42.3069 10 -42.2896 11 -43.6422 12 -43.2701 13 -43.7179 14 -43.7179 15 -43.2701 16 -43.6422 17 -97.7642 18 -98.1333 19 -98.2602 20 -98.8723 21 -98.1333 22 -97.7642 23 -98.8723 24 -98.2602 25 -97.6196 26 -96.8906 27 -97.3255 28 -96.4997 29 -97.6196 30 -96.8906 31 -96.4997 32 -97.3255 33 -77.5496 34 -78.7180 35 -77.7213 36 -77.7204 37 -77.0717 38 -77.7973 39 -77.3175 40 -77.5200 41 -78.0911 42 -78.5268 43 -78.3009 44 -78.4959 45 -77.5478 46 -77.9456 47 -77.7080 48 -78.2267 49 -79.3265 50 -79.8308 51 -78.3077 52 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0.00000 294 2.8300 0.00000 295 2.8638 0.00000 296 2.9906 0.00000 297 3.0987 0.00000 298 3.1130 0.00000 299 3.1196 0.00000 300 3.1741 0.00000 301 3.2398 0.00000 302 3.2669 0.00000 303 3.2683 0.00000 304 3.3056 0.00000 305 3.3221 0.00000 306 3.3734 0.00000 307 3.4115 0.00000 308 3.4270 0.00000 309 3.4676 0.00000 310 3.5033 0.00000 311 3.5317 0.00000 312 3.5634 0.00000 313 3.6098 0.00000 314 3.6411 0.00000 315 3.6485 0.00000 316 3.7162 0.00000 317 3.7989 0.00000 318 3.8195 0.00000 319 3.8563 0.00000 320 3.8867 0.00000 321 3.9353 0.00000 322 3.9620 0.00000 323 3.9662 0.00000 324 4.0380 0.00000 325 4.0506 0.00000 326 4.0704 0.00000 327 4.1129 0.00000 328 4.1373 0.00000 329 4.1385 0.00000 330 4.1881 0.00000 331 4.2064 0.00000 332 4.2507 0.00000 333 4.2806 0.00000 334 4.2916 0.00000 335 4.2986 0.00000 336 4.3292 0.00000 337 4.3526 0.00000 338 4.4012 0.00000 339 4.4437 0.00000 340 4.4774 0.00000 341 4.4813 0.00000 342 4.4867 0.00000 343 4.5221 0.00000 344 4.5687 0.00000 345 4.5792 0.00000 346 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5.87580 0.027288 -0.062722 0.042425 7.31410 4.96657 5.71367 -0.081975 0.078610 -0.032317 1.55213 14.58588 9.77545 0.006883 -0.008785 0.075462 2.46232 1.02105 9.82467 -0.147878 0.097595 -0.045594 7.57517 10.37723 8.44794 -0.025513 0.001311 0.057896 6.59401 5.78410 9.68160 -0.015632 -0.100457 0.038463 0.82164 10.92913 6.02942 0.070332 -0.062782 -0.030990 0.69083 5.20296 6.03397 -0.025813 0.061420 0.066874 3.28566 8.33465 2.72819 0.028688 -0.029818 -0.040307 3.87567 3.84574 1.39763 0.121404 -0.024816 0.058227 3.69251 12.65304 1.19401 -0.013334 -0.037989 0.059219 -0.03083 4.04817 1.32965 -0.151560 -0.166530 -0.025762 8.55925 11.54635 1.50031 -0.034328 0.034950 0.013794 1.34434 5.85277 1.93079 0.096436 0.194719 0.073117 1.29510 10.86812 1.64275 -0.167842 -0.100730 0.090802 8.61540 6.32390 1.26248 -0.174622 0.019957 0.051311 9.11533 9.17871 1.55346 0.004874 -0.049589 0.035399 3.92505 1.40241 1.68666 -0.037138 -0.018026 0.094796 4.68645 14.85968 1.50430 -0.011460 0.005107 0.062227 5.96725 2.54330 1.83965 0.057520 0.137395 -0.064565 6.07797 12.89000 1.67644 -0.014182 -0.070865 -0.097007 9.10158 5.30919 3.41564 -0.055298 0.124482 -0.199618 9.39756 10.52441 3.55702 -0.019164 -0.062283 -0.114142 4.28444 2.89732 3.59410 -0.121506 0.052172 -0.046009 4.42387 13.38391 3.41853 -0.082801 0.004804 -0.013204 7.53432 -0.35595 1.10249 -0.051465 -0.037267 0.005884 5.82418 2.15474 10.30197 0.093044 0.052999 0.046299 1.08750 3.06123 4.24706 0.081975 -0.078610 0.032317 0.86802 13.13546 4.08492 -0.027288 0.062722 -0.042425 5.93928 7.00675 0.13605 0.147878 -0.097595 0.045594 6.84947 9.49752 0.18527 -0.006883 0.008785 -0.075462 1.80760 2.24370 0.27912 0.015632 0.100457 -0.038463 0.82643 13.70617 1.51278 0.025513 -0.001311 -0.057896 7.71077 2.82484 3.92675 0.025813 -0.061420 -0.066874 7.57996 13.15427 3.93131 -0.070332 0.062782 0.030990 5.11595 -0.30685 7.23254 -0.028688 0.029818 0.040307 0.02831 8.15690 8.35664 -0.027768 -0.012915 0.005884 0.89086 9.35917 8.93664 0.027991 -0.063543 0.005070 2.19845 6.63670 0.14590 -0.010844 -0.092537 0.029745 2.91160 6.18238 -1.19793 0.040079 -0.094122 0.004736 6.91950 10.49181 5.26249 -0.043384 -0.045057 -0.047925 6.75730 5.38228 4.98856 0.006946 0.036378 0.064246 7.54811 10.57010 6.81820 -0.103692 0.057627 -0.002121 7.55760 5.71769 6.32529 0.008391 -0.001935 -0.039900 2.05117 15.46239 9.82492 -0.040952 -0.028177 -0.069671 3.23448 1.25948 9.28236 -0.011177 0.027586 -0.137676 0.61537 14.85634 9.54334 0.053621 -0.014070 -0.050431 1.70284 1.46569 9.37451 0.060058 -0.119756 0.080845 8.25020 11.06945 8.64885 -0.054362 -0.004462 -0.020145 7.40609 6.19564 9.32338 0.030952 0.001963 -0.055249 6.73264 10.79017 8.74556 0.024417 0.000621 -0.032211 5.84099 6.30164 9.28453 -0.000337 0.030322 0.004562 0.92161 9.97265 5.83094 -0.019404 0.071035 -0.010256 0.50700 6.16536 6.08630 0.004801 -0.068798 0.046462 1.34493 11.06703 6.85933 -0.056645 0.027709 -0.018721 1.18782 5.00405 6.86433 -0.018860 -0.009030 -0.018752 2.68234 8.03765 3.43420 -0.034967 -0.024040 -0.039402 4.13794 7.88244 2.92898 -0.017994 0.039560 0.051237 8.37330 -0.12910 1.60409 0.027768 0.012915 -0.005884 7.51074 -1.33137 1.02409 -0.027991 0.063543 -0.005070 6.20315 1.39110 9.81482 0.010844 0.092537 -0.029745 5.49001 1.84542 11.15865 -0.040079 0.094122 -0.004736 1.64430 2.64552 4.97216 -0.006946 -0.036378 -0.064246 1.48211 13.59159 4.69823 0.043384 0.045057 0.047925 0.84400 2.31011 3.63544 -0.008391 0.001935 0.039900 0.85350 13.51330 3.14253 0.103692 -0.057627 0.002121 5.16712 6.76832 0.67836 0.011177 -0.027586 0.137676 6.35043 8.62101 0.13580 0.040952 0.028177 0.069671 6.69876 6.56211 0.58621 -0.060058 0.119756 -0.080845 7.78623 9.22706 0.41739 -0.053621 0.014070 0.050431 0.99551 1.83216 0.63735 -0.030952 -0.001963 0.055249 0.15140 13.01395 1.31187 0.054362 0.004462 0.020145 2.56061 1.72616 0.67619 0.000337 -0.030322 -0.004562 1.66896 13.29323 1.21516 -0.024417 -0.000621 0.032211 7.89460 1.86244 3.87443 -0.004801 0.068798 -0.046462 7.47999 14.11075 4.12979 0.019404 -0.071035 0.010256 7.21379 3.02375 3.09639 0.018860 0.009030 0.018752 7.05667 13.01637 3.10139 0.056645 -0.027709 0.018721 5.71926 -0.00985 6.52653 0.034967 0.024040 0.039402 4.26366 0.14536 7.03174 0.017994 -0.039560 -0.051237 ----------------------------------------------------------------------------------- total drift: 0.000063 0.000096 -0.000031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8088866761 eV energy without entropy= -678.8088866761 energy(sigma->0) = -678.80888668 d Force = 0.2158404E-01[-0.143E-02, 0.446E-01] d Energy = 0.2205243E-01-0.468E-03 d Force = 0.4042799E+02[ 0.408E+02, 0.400E+02] d Ewald = 0.4042688E+02 0.111E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6441393E-02 (-0.5329311E+00) number of electron 559.9999873 magnetization augmentation part 34.7527664 magnetization free energy = -0.669155074828E+03 energy without entropy= -0.669155074828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1068395E-01 (-0.1170480E-01) number of electron 559.9999873 magnetization augmentation part 34.7529378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.669165758780E+03 energy without entropy= -0.669165758780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5118857E-03 (-0.2265822E-03) number of electron 559.9999873 magnetization augmentation part 34.7525684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0556 1.7985 free energy = -0.669165246895E+03 energy without entropy= -0.669165246895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9445124E-04 (-0.1729639E-03) number of electron 559.9999873 magnetization augmentation part 34.7523220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.0955 0.9461 0.9461 free energy = -0.669165152444E+03 energy without entropy= -0.669165152444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1271313E-04 (-0.3182047E-04) number of electron 559.9999873 magnetization augmentation part 34.7523220 magnetization free energy = -0.669165165157E+03 energy without entropy= -0.669165165157E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6738 2 -39.1437 3 -38.3296 4 -38.5221 5 -38.6738 6 -39.1437 7 -38.5221 8 -38.3296 9 -42.3130 10 -42.2985 11 -43.6455 12 -43.2666 13 -43.7211 14 -43.7211 15 -43.2666 16 -43.6455 17 -97.7639 18 -98.1388 19 -98.2670 20 -98.8732 21 -98.1388 22 -97.7639 23 -98.8732 24 -98.2670 25 -97.6189 26 -96.9006 27 -97.3286 28 -96.5080 29 -97.6189 30 -96.9005 31 -96.5080 32 -97.3286 33 -77.5540 34 -78.7171 35 -77.7245 36 -77.7320 37 -77.0959 38 -77.8134 39 -77.2992 40 -77.5011 41 -78.0990 42 -78.5486 43 -78.3046 44 -78.4919 45 -77.5442 46 -77.9562 47 -77.7136 48 -78.2165 49 -79.3293 50 -79.8263 51 -78.3057 52 -78.5121 53 -78.3657 54 -78.2688 55 -77.8379 56 -79.1138 57 -78.5189 58 -78.8185 59 -77.7599 60 -78.7171 61 -77.5540 62 -77.7320 63 -77.7245 64 -77.8134 65 -77.0959 66 -77.5010 67 -77.2992 68 -78.5486 69 -78.0990 70 -78.4919 71 -78.3046 72 -77.9562 73 -77.5442 74 -78.2165 75 -77.7136 76 -79.3293 77 -79.8263 78 -78.5121 79 -78.3057 80 -78.2688 81 -78.3657 82 -79.1138 83 -77.8379 84 -78.8185 85 -78.5189 86 -77.7599 87 -42.2114 88 -43.0440 89 -43.1808 90 -43.7252 91 -42.1777 92 -41.6996 93 -41.1705 94 -41.8189 95 -41.3229 96 -42.1789 97 -41.6102 98 -41.6736 99 -41.4251 100 -42.7219 101 -41.4230 102 -42.2684 103 -42.2640 104 -42.5117 105 -41.9466 106 -42.1983 107 -41.9384 108 -41.4608 109 -42.2115 110 -43.0440 111 -43.1808 112 -43.7253 113 -41.6996 114 -42.1777 115 -41.8189 116 -41.1704 117 -42.1789 118 -41.3230 119 -41.6736 120 -41.6102 121 -42.7219 122 -41.4251 123 -42.2684 124 -41.4230 125 -42.5117 126 -42.2640 127 -42.1982 128 -41.9466 129 -41.9383 130 -41.4609 E-fermi : -3.3365 XC(G=0): -4.1635 alpha+bet : -3.3226 Fermi energy: -3.3365494739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8688 2.00000 2 -31.8688 2.00000 3 -31.4050 2.00000 4 -31.4050 2.00000 5 -31.2741 2.00000 6 -31.2677 2.00000 7 -31.0583 2.00000 8 -31.0537 2.00000 9 -27.3001 2.00000 10 -27.2992 2.00000 11 -26.6297 2.00000 12 -26.6293 2.00000 13 -26.5642 2.00000 14 -26.5621 2.00000 15 -26.1740 2.00000 16 -26.1722 2.00000 17 -24.4227 2.00000 18 -24.4227 2.00000 19 -23.8842 2.00000 20 -23.8842 2.00000 21 -23.7774 2.00000 22 -23.7770 2.00000 23 -23.6010 2.00000 24 -23.5580 2.00000 25 -23.3574 2.00000 26 -23.3470 2.00000 27 -23.2907 2.00000 28 -23.2492 2.00000 29 -23.1482 2.00000 30 -23.1481 2.00000 31 -23.1223 2.00000 32 -23.1160 2.00000 33 -23.0655 2.00000 34 -23.0653 2.00000 35 -23.0049 2.00000 36 -22.9917 2.00000 37 -22.7479 2.00000 38 -22.7475 2.00000 39 -22.7079 2.00000 40 -22.7078 2.00000 41 -22.5967 2.00000 42 -22.5950 2.00000 43 -22.5496 2.00000 44 -22.5460 2.00000 45 -22.4894 2.00000 46 -22.4893 2.00000 47 -22.4560 2.00000 48 -22.4445 2.00000 49 -22.4405 2.00000 50 -22.4287 2.00000 51 -22.3909 2.00000 52 -22.3868 2.00000 53 -22.3671 2.00000 54 -22.3570 2.00000 55 -22.0358 2.00000 56 -22.0357 2.00000 57 -22.0274 2.00000 58 -22.0269 2.00000 59 -21.9483 2.00000 60 -21.9438 2.00000 61 -21.9135 2.00000 62 -21.9100 2.00000 63 -17.2500 2.00000 64 -17.2493 2.00000 65 -17.0237 2.00000 66 -17.0235 2.00000 67 -16.5288 2.00000 68 -16.5275 2.00000 69 -16.1781 2.00000 70 -16.1777 2.00000 71 -15.4337 2.00000 72 -15.4329 2.00000 73 -15.3200 2.00000 74 -15.3200 2.00000 75 -15.3115 2.00000 76 -15.3105 2.00000 77 -14.9600 2.00000 78 -14.9597 2.00000 79 -14.8984 2.00000 80 -14.8983 2.00000 81 -14.8977 2.00000 82 -14.8834 2.00000 83 -14.8723 2.00000 84 -14.8623 2.00000 85 -14.8520 2.00000 86 -14.8058 2.00000 87 -14.7425 2.00000 88 -14.7285 2.00000 89 -14.6314 2.00000 90 -14.6104 2.00000 91 -14.5718 2.00000 92 -14.5619 2.00000 93 -14.5526 2.00000 94 -14.5238 2.00000 95 -12.9817 2.00000 96 -12.9659 2.00000 97 -12.6243 2.00000 98 -12.6151 2.00000 99 -12.5938 2.00000 100 -12.5804 2.00000 101 -12.1059 2.00000 102 -12.0859 2.00000 103 -11.9312 2.00000 104 -11.9248 2.00000 105 -11.6764 2.00000 106 -11.6763 2.00000 107 -11.5583 2.00000 108 -11.5559 2.00000 109 -11.3739 2.00000 110 -11.2953 2.00000 111 -11.2950 2.00000 112 -11.2852 2.00000 113 -11.1711 2.00000 114 -11.0703 2.00000 115 -10.9231 2.00000 116 -10.8892 2.00000 117 -10.8165 2.00000 118 -10.7894 2.00000 119 -10.6745 2.00000 120 -10.6733 2.00000 121 -10.6446 2.00000 122 -10.6367 2.00000 123 -10.4067 2.00000 124 -10.4052 2.00000 125 -10.3151 2.00000 126 -10.3135 2.00000 127 -10.2839 2.00000 128 -10.2797 2.00000 129 -10.2486 2.00000 130 -10.2228 2.00000 131 -10.0084 2.00000 132 -9.9740 2.00000 133 -9.9536 2.00000 134 -9.8107 2.00000 135 -9.8069 2.00000 136 -9.7569 2.00000 137 -9.6942 2.00000 138 -9.6922 2.00000 139 -9.6667 2.00000 140 -9.5627 2.00000 141 -9.3341 2.00000 142 -9.3166 2.00000 143 -9.2301 2.00000 144 -9.2267 2.00000 145 -9.2029 2.00000 146 -9.1953 2.00000 147 -9.0989 2.00000 148 -9.0982 2.00000 149 -8.9028 2.00000 150 -8.8948 2.00000 151 -8.8408 2.00000 152 -8.7865 2.00000 153 -8.7658 2.00000 154 -8.6811 2.00000 155 -8.6754 2.00000 156 -8.5887 2.00000 157 -8.5877 2.00000 158 -8.3241 2.00000 159 -8.2379 2.00000 160 -8.2101 2.00000 161 -8.0793 2.00000 162 -8.0034 2.00000 163 -7.9792 2.00000 164 -7.8540 2.00000 165 -7.8540 2.00000 166 -7.7660 2.00000 167 -7.3757 2.00000 168 -7.3648 2.00000 169 -7.1992 2.00000 170 -7.1853 2.00000 171 -7.1660 2.00000 172 -7.1495 2.00000 173 -7.0952 2.00000 174 -7.0906 2.00000 175 -7.0410 2.00000 176 -7.0202 2.00000 177 -6.9740 2.00000 178 -6.9678 2.00000 179 -6.8940 2.00000 180 -6.8824 2.00000 181 -6.8605 2.00000 182 -6.8061 2.00000 183 -6.7634 2.00000 184 -6.7378 2.00000 185 -6.6843 2.00000 186 -6.6649 2.00000 187 -6.5850 2.00000 188 -6.5615 2.00000 189 -6.5474 2.00000 190 -6.5467 2.00000 191 -6.4812 2.00000 192 -6.4655 2.00000 193 -6.4353 2.00000 194 -6.4156 2.00000 195 -6.4104 2.00000 196 -6.3828 2.00000 197 -6.3495 2.00000 198 -6.3329 2.00000 199 -6.2774 2.00000 200 -6.2684 2.00000 201 -6.2376 2.00000 202 -6.2085 2.00000 203 -6.2018 2.00000 204 -6.1810 2.00000 205 -6.1279 2.00000 206 -6.1172 2.00000 207 -6.0444 2.00000 208 -6.0321 2.00000 209 -6.0024 2.00000 210 -5.9907 2.00000 211 -5.9413 2.00000 212 -5.9282 2.00000 213 -5.8511 2.00000 214 -5.7986 2.00000 215 -5.7842 2.00000 216 -5.7587 2.00000 217 -5.7491 2.00000 218 -5.7267 2.00000 219 -5.6538 2.00000 220 -5.6254 2.00000 221 -5.5798 2.00000 222 -5.5728 2.00000 223 -5.5601 2.00000 224 -5.5326 2.00000 225 -5.5135 2.00000 226 -5.4771 2.00000 227 -5.4377 2.00000 228 -5.4341 2.00000 229 -5.3466 2.00000 230 -5.3427 2.00000 231 -5.2786 2.00000 232 -5.2648 2.00000 233 -5.2156 2.00000 234 -5.1642 2.00000 235 -5.1085 2.00000 236 -5.0835 2.00000 237 -5.0245 2.00000 238 -4.9983 2.00000 239 -4.9846 2.00000 240 -4.9637 2.00000 241 -4.9353 2.00000 242 -4.9154 2.00000 243 -4.9128 2.00000 244 -4.8730 2.00000 245 -4.8453 2.00000 246 -4.8391 2.00000 247 -4.7811 2.00000 248 -4.7659 2.00000 249 -4.7117 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37796 7.93864 3.84901 -0.011019 0.019947 -0.035754 5.24683 8.19132 6.07580 -0.012656 0.012397 -0.028626 5.53556 13.07023 6.16479 0.022430 0.016855 -0.014254 5.56440 2.77334 5.86988 0.012591 0.002399 -0.007859 0.02364 0.08916 6.11172 0.011019 -0.019947 0.035754 3.15477 -0.16352 3.88492 0.012656 -0.012397 0.028626 2.83720 5.25446 4.09084 -0.012591 -0.002399 0.007859 2.86604 11.01317 3.79594 -0.022430 -0.016855 0.014254 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.97217 4.20661 0.80703 0.031456 0.060287 -0.092082 1.75034 13.06911 8.50964 -0.032071 0.033288 -0.003609 5.80450 0.38711 1.82777 0.051189 -0.000347 0.000042 2.59711 7.64069 8.13296 -0.051189 0.000347 -0.000042 6.65126 11.01429 1.45109 0.032071 -0.033288 0.003609 6.42944 3.82119 9.15370 -0.031456 -0.060287 0.092082 8.45768 13.57850 7.91216 -0.021650 -0.037548 0.015014 8.51617 2.62424 7.98672 -0.100950 0.077100 0.041116 3.74554 10.65500 8.00365 -0.085002 -0.026902 0.024924 3.89714 5.29590 7.80217 -0.099510 0.075243 -0.023060 9.48726 5.40356 1.97400 0.100950 -0.077100 -0.041116 -0.05608 10.50490 2.04856 0.021650 0.037548 -0.015014 4.50447 2.73190 2.15856 0.099510 -0.075243 0.023060 4.65606 13.42840 1.95707 0.085002 0.026902 -0.024924 2.01117 7.99492 5.75683 0.072018 0.006371 0.018371 8.12336 7.49113 7.12597 0.034348 -0.017094 -0.010619 2.49750 14.03756 6.48739 -0.009128 0.021214 -0.033097 2.70605 1.69582 6.42509 0.033878 -0.044333 -0.010627 6.39043 0.03288 4.20389 -0.072018 -0.006371 -0.018371 0.27824 0.53667 2.83476 -0.034348 0.017094 0.010619 5.69555 6.33198 3.53564 -0.033878 0.044333 0.010627 5.90410 10.04584 3.47333 0.009128 -0.021214 0.033097 4.71262 11.42917 8.76851 0.002460 0.016443 -0.068409 4.52798 4.18330 8.56515 -0.096545 0.012656 -0.028281 -0.15711 12.53745 8.45903 0.035147 -0.048332 -0.010376 8.43359 3.98178 8.62964 0.130721 0.173877 0.016762 7.10900 13.21851 8.31762 0.043518 0.052755 -0.046206 7.05632 2.17647 8.03178 -0.094374 -0.180230 -0.081360 8.89066 14.90596 8.40557 -0.017747 0.011004 -0.044860 9.38871 1.70448 8.69834 0.082948 0.062467 -0.106491 3.71533 9.22236 8.45612 0.025077 0.030158 -0.055190 4.47483 6.62537 8.27250 0.074611 0.076480 -0.062691 2.32648 11.19555 8.28524 0.057741 0.035064 0.084902 2.43464 5.48166 8.12202 -0.030293 -0.131060 0.060474 8.60621 13.56043 6.40352 0.012471 0.042933 0.091557 8.90184 2.71678 6.54494 0.036067 -0.101863 0.164751 3.98149 10.69862 6.54243 0.073823 -0.005181 0.046565 4.11924 5.12799 6.36821 0.103224 -0.030682 0.080947 0.86844 8.38416 8.85854 0.057074 0.032836 -0.008491 2.56732 5.87060 -0.34875 -0.108625 -0.110830 -0.023449 7.53433 10.94725 5.87546 0.005159 -0.069678 0.005687 7.31442 4.96585 5.71362 -0.096129 0.134056 -0.036401 1.55378 14.58610 9.77384 -0.004462 0.006018 0.080586 2.45932 1.02413 9.82263 -0.074446 0.086484 -0.057652 7.57124 10.38230 8.44628 -0.015997 -0.007299 0.051780 6.59306 5.78658 9.68353 -0.004587 -0.050054 0.001664 0.82245 10.92838 6.03009 0.041372 -0.033545 -0.064750 0.69115 5.20324 6.03477 -0.014691 0.015633 0.079520 3.28602 8.33650 2.72536 0.013969 -0.022487 -0.043023 3.87362 3.84450 1.39558 0.096545 -0.012656 0.028281 3.68899 12.65423 1.19222 -0.002460 -0.016443 0.068409 -0.03199 4.04602 1.33109 -0.130721 -0.173877 -0.016762 8.55871 11.54595 1.50169 -0.035147 0.048332 0.010376 1.34528 5.85133 1.92894 0.094374 0.180230 0.081360 1.29260 10.86489 1.64311 -0.043518 -0.052755 0.046206 8.61472 6.32332 1.26239 -0.082948 -0.062467 0.106491 9.11277 9.17744 1.55515 0.017747 -0.011004 0.044860 3.92677 1.40243 1.68822 -0.074611 -0.076480 0.062691 4.68628 14.86104 1.50460 -0.025077 -0.030158 0.055190 5.96696 2.54614 1.83870 0.030293 0.131060 -0.060474 6.07512 12.88785 1.67549 -0.057741 -0.035064 -0.084902 9.10159 5.31102 3.41578 -0.036067 0.101863 -0.164751 9.39722 10.52297 3.55720 -0.012471 -0.042933 -0.091557 4.28236 2.89981 3.59251 -0.103224 0.030682 -0.080947 4.42011 13.38478 3.41829 -0.073823 0.005181 -0.046565 7.53316 -0.35636 1.10218 -0.057074 -0.032836 0.008491 5.83428 2.15720 10.30948 0.108625 0.110830 0.023449 1.08718 3.06195 4.24711 0.096129 -0.134056 0.036401 0.86727 13.13615 4.08527 -0.005159 0.069678 -0.005687 5.94228 7.00367 0.13810 0.074446 -0.086484 0.057652 6.84782 9.49730 0.18689 0.004462 -0.006018 -0.080586 1.80855 2.24122 0.27720 0.004587 0.050054 -0.001664 0.83036 13.70110 1.51444 0.015997 0.007299 -0.051780 7.71045 2.82456 3.92595 0.014691 -0.015633 -0.079520 7.57915 13.15502 3.93063 -0.041372 0.033545 0.064750 5.11558 -0.30870 7.23537 -0.013969 0.022487 0.043023 0.02950 8.15722 8.35678 -0.024829 -0.009184 0.009350 0.89408 9.35965 8.93505 0.024410 -0.060496 0.005150 2.19235 6.63364 0.14005 -0.025766 -0.050477 0.047796 2.91312 6.18078 -1.19945 0.055388 -0.078905 -0.029516 6.91767 10.49546 5.26014 -0.024478 -0.034046 -0.023855 6.75635 5.38389 4.98910 0.029706 0.010837 0.088913 7.54433 10.57019 6.81822 -0.095971 0.059799 0.005859 7.55722 5.71720 6.32696 0.003494 -0.033080 -0.061192 2.04989 15.46443 9.82341 -0.033000 -0.034958 -0.068317 3.22740 1.25789 9.27076 -0.049830 0.017154 -0.111041 0.61616 14.85568 9.54256 0.057715 -0.021302 -0.053882 1.69726 1.46499 9.37537 0.019419 -0.091454 0.059003 8.25094 11.06958 8.64861 -0.062323 -0.006852 -0.024616 7.40441 6.20088 9.32396 -0.000552 -0.021617 -0.035781 6.73072 10.80042 8.74148 0.011525 0.004031 -0.022135 5.83936 6.30305 9.28410 0.024517 0.008506 0.026553 0.92291 9.97259 5.83199 -0.016742 0.040153 -0.015947 0.50343 6.16381 6.08924 -0.002315 -0.029774 0.049987 1.34696 11.06798 6.85750 -0.034799 0.031338 0.019718 1.18899 5.00413 6.86516 -0.024804 -0.005625 -0.032694 2.67956 8.03706 3.42765 -0.032740 -0.024723 -0.042459 4.13686 7.88281 2.92717 -0.006114 0.033884 0.056680 8.37210 -0.12942 1.60395 0.024829 0.009184 -0.009350 7.50752 -1.33185 1.02568 -0.024410 0.060496 -0.005150 6.20926 1.39416 9.82068 0.025766 0.050477 -0.047796 5.48848 1.84702 11.16018 -0.055388 0.078905 0.029516 1.64525 2.64391 4.97163 -0.029706 -0.010837 -0.088913 1.48393 13.58794 4.70058 0.024478 0.034046 0.023855 0.84438 2.31060 3.63377 -0.003494 0.033080 0.061192 0.85727 13.51321 3.14251 0.095971 -0.059799 -0.005859 5.17420 6.76991 0.68996 0.049830 -0.017154 0.111041 6.35171 8.61897 0.13732 0.033000 0.034958 0.068317 6.70434 6.56281 0.58535 -0.019419 0.091454 -0.059003 7.78544 9.22772 0.41816 -0.057715 0.021302 0.053882 0.99719 1.82692 0.63676 0.000552 0.021617 0.035781 0.15066 13.01382 1.31211 0.062323 0.006852 0.024616 2.56224 1.72475 0.67662 -0.024517 -0.008506 -0.026553 1.67088 13.28298 1.21924 -0.011525 -0.004031 0.022135 7.89817 1.86399 3.87148 0.002315 0.029774 -0.049987 7.47869 14.11081 4.12874 0.016742 -0.040153 0.015947 7.21261 3.02367 3.09556 0.024804 0.005625 0.032694 7.05464 13.01542 3.10322 0.034799 -0.031338 -0.019718 5.72204 -0.00926 6.53308 0.032740 0.024723 0.042459 4.26474 0.14499 7.03356 0.006114 -0.033884 -0.056680 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000096 -0.000080 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8243254507 eV energy without entropy= -678.8243254507 energy(sigma->0) = -678.82432545 d Force = 0.1512586E-01[ 0.128E-01, 0.174E-01] d Energy = 0.1543877E-01-0.313E-03 d Force = 0.1415761E+02[ 0.142E+02, 0.141E+02] d Ewald = 0.1415757E+02 0.387E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015439 1 .order -0.015126 -0.017402 -0.012850 (g-gl).g = 0.883E-01 g.g = 0.826E-01 gl.gl = 0.141E+00 g(Force) = 0.826E-01 g(Stress)= 0.000E+00 ortho =-0.354E-02 gamma = 0.62377 trial = 0.21635 opt step = 0.82713 (harmonic = 0.82713) maximal distance =0.04434119 next E = -678.842151 (d E = -0.03326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6147624E-01 (-0.4233398E+01) number of electron 559.9999879 magnetization augmentation part 34.7525786 magnetization free energy = -0.669103676200E+03 energy without entropy= -0.669103676200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8590211E-01 (-0.9404483E-01) number of electron 559.9999879 magnetization augmentation part 34.7560023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 0.9471 free energy = -0.669189578314E+03 energy without entropy= -0.669189578314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4569590E-02 (-0.1828905E-02) number of electron 559.9999879 magnetization augmentation part 34.7517300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0511 1.7914 free energy = -0.669185008724E+03 energy without entropy= -0.669185008724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1159707E-02 (-0.1416935E-02) number of electron 559.9999879 magnetization augmentation part 34.7496277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.0918 0.9542 0.9542 free energy = -0.669183849017E+03 energy without entropy= -0.669183849017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7372071E-04 (-0.2670646E-03) number of electron 559.9999879 magnetization augmentation part 34.7501191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.4141 1.0212 1.0212 0.8539 free energy = -0.669183775296E+03 energy without entropy= -0.669183775296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5392373E-04 (-0.5756443E-04) number of electron 559.9999879 magnetization augmentation part 34.7501191 magnetization free energy = -0.669183829220E+03 energy without entropy= -0.669183829220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6754 2 -39.1518 3 -38.3484 4 -38.5236 5 -38.6754 6 -39.1518 7 -38.5236 8 -38.3484 9 -42.3312 10 -42.3241 11 -43.6579 12 -43.2531 13 -43.7306 14 -43.7306 15 -43.2531 16 -43.6579 17 -97.7626 18 -98.1497 19 -98.2884 20 -98.8752 21 -98.1497 22 -97.7627 23 -98.8752 24 -98.2884 25 -97.6160 26 -96.9287 27 -97.3333 28 -96.5267 29 -97.6160 30 -96.9287 31 -96.5267 32 -97.3333 33 -77.5759 34 -78.7245 35 -77.7283 36 -77.7650 37 -77.1544 38 -77.8491 39 -77.2523 40 -77.4396 41 -78.1261 42 -78.6103 43 -78.2998 44 -78.4765 45 -77.5378 46 -77.9878 47 -77.7275 48 -78.1831 49 -79.3392 50 -79.8165 51 -78.3010 52 -78.5305 53 -78.3437 54 -78.2471 55 -77.8340 56 -79.1270 57 -78.5454 58 -78.8288 59 -77.7761 60 -78.7245 61 -77.5759 62 -77.7650 63 -77.7283 64 -77.8491 65 -77.1544 66 -77.4396 67 -77.2523 68 -78.6103 69 -78.1261 70 -78.4765 71 -78.2998 72 -77.9878 73 -77.5378 74 -78.1831 75 -77.7275 76 -79.3392 77 -79.8165 78 -78.5305 79 -78.3010 80 -78.2471 81 -78.3437 82 -79.1270 83 -77.8340 84 -78.8288 85 -78.5454 86 -77.7761 87 -42.2233 88 -43.0546 89 -43.2139 90 -43.7331 91 -42.1414 92 -41.6809 93 -41.1648 94 -41.8095 95 -41.3007 96 -42.1195 97 -41.5728 98 -41.6746 99 -41.4285 100 -42.6978 101 -41.4159 102 -42.2672 103 -42.3073 104 -42.5552 105 -42.0104 106 -42.1856 107 -41.9518 108 -41.4889 109 -42.2233 110 -43.0546 111 -43.2139 112 -43.7332 113 -41.6810 114 -42.1414 115 -41.8094 116 -41.1647 117 -42.1195 118 -41.3007 119 -41.6746 120 -41.5728 121 -42.6978 122 -41.4284 123 -42.2672 124 -41.4158 125 -42.5551 126 -42.3073 127 -42.1855 128 -42.0105 129 -41.9518 130 -41.4889 E-fermi : -3.3403 XC(G=0): -4.1669 alpha+bet : -3.3226 Fermi energy: -3.3403358990 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8772 2.00000 2 -31.8772 2.00000 3 -31.4066 2.00000 4 -31.4066 2.00000 5 -31.2754 2.00000 6 -31.2691 2.00000 7 -31.0770 2.00000 8 -31.0727 2.00000 9 -27.3222 2.00000 10 -27.3212 2.00000 11 -26.6145 2.00000 12 -26.6141 2.00000 13 -26.5572 2.00000 14 -26.5551 2.00000 15 -26.2018 2.00000 16 -26.2001 2.00000 17 -24.4306 2.00000 18 -24.4306 2.00000 19 -23.8928 2.00000 20 -23.8927 2.00000 21 -23.7724 2.00000 22 -23.7718 2.00000 23 -23.6128 2.00000 24 -23.5707 2.00000 25 -23.3860 2.00000 26 -23.3775 2.00000 27 -23.3279 2.00000 28 -23.2912 2.00000 29 -23.1262 2.00000 30 -23.1261 2.00000 31 -23.1129 2.00000 32 -23.1067 2.00000 33 -23.0435 2.00000 34 -23.0396 2.00000 35 -22.9960 2.00000 36 -22.9867 2.00000 37 -22.7830 2.00000 38 -22.7827 2.00000 39 -22.6855 2.00000 40 -22.6855 2.00000 41 -22.6303 2.00000 42 -22.6268 2.00000 43 -22.5648 2.00000 44 -22.5617 2.00000 45 -22.5072 2.00000 46 -22.5072 2.00000 47 -22.4454 2.00000 48 -22.4383 2.00000 49 -22.4304 2.00000 50 -22.4224 2.00000 51 -22.3622 2.00000 52 -22.3505 2.00000 53 -22.3130 2.00000 54 -22.3104 2.00000 55 -22.1206 2.00000 56 -22.1194 2.00000 57 -22.0676 2.00000 58 -22.0670 2.00000 59 -21.9532 2.00000 60 -21.9464 2.00000 61 -21.8660 2.00000 62 -21.8648 2.00000 63 -17.2467 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0.121576 0.123101 0.86793 13.51297 3.14245 0.073921 -0.068577 -0.026291 5.19419 6.77440 0.72271 0.180028 0.014557 0.015396 6.35535 8.61322 0.14160 0.010881 0.054781 0.065071 6.72011 6.56480 0.58293 0.094333 0.014703 0.001152 7.78322 9.22960 0.42035 -0.072285 0.041552 0.062895 1.00192 1.81210 0.63512 0.088797 0.088736 -0.019068 0.14857 13.01347 1.31280 0.089264 0.015156 0.038335 2.56684 1.72077 0.67782 -0.091778 0.051508 -0.088553 1.67630 13.25403 1.23075 0.024079 -0.012626 -0.007331 7.90825 1.86836 3.86317 0.023427 -0.076879 -0.060396 7.47504 14.11098 4.12576 0.008754 0.048081 0.032209 7.20929 3.02344 3.09321 0.040493 -0.003749 0.071262 7.04892 13.01273 3.10838 -0.030373 -0.043021 -0.130574 5.72990 -0.00761 6.55158 0.018693 0.023152 0.059805 4.26778 0.14393 7.03869 -0.024790 -0.018300 -0.071606 ----------------------------------------------------------------------------------- total drift: 0.000071 0.000065 -0.000089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8402475644 eV energy without entropy= -678.8402475644 energy(sigma->0) = -678.84024756 d Force = 0.1547970E-01[-0.532E-02, 0.363E-01] d Energy = 0.1592211E-01-0.442E-03 d Force = 0.4050076E+02[ 0.409E+02, 0.401E+02] d Ewald = 0.4050020E+02 0.559E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6177365E-02 (-0.1949398E+00) number of electron 559.9999892 magnetization augmentation part 34.7505751 magnetization free energy = -0.669189952662E+03 energy without entropy= -0.669189952662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3857183E-02 (-0.4168269E-02) number of electron 559.9999892 magnetization augmentation part 34.7502782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.669193809845E+03 energy without entropy= -0.669193809845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1439789E-03 (-0.6967737E-04) number of electron 559.9999892 magnetization augmentation part 34.7503451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.0240 1.8624 free energy = -0.669193665866E+03 energy without entropy= -0.669193665866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1164012E-04 (-0.6413050E-04) number of electron 559.9999892 magnetization augmentation part 34.7503451 magnetization free energy = -0.669193654226E+03 energy without entropy= -0.669193654226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6788 2 -39.1539 3 -38.3524 4 -38.5265 5 -38.6788 6 -39.1539 7 -38.5265 8 -38.3524 9 -42.3370 10 -42.3326 11 -43.6587 12 -43.2535 13 -43.7337 14 -43.7337 15 -43.2535 16 -43.6587 17 -97.7650 18 -98.1523 19 -98.2911 20 -98.8767 21 -98.1523 22 -97.7650 23 -98.8767 24 -98.2911 25 -97.6183 26 -96.9348 27 -97.3363 28 -96.5318 29 -97.6183 30 -96.9348 31 -96.5318 32 -97.3363 33 -77.5704 34 -78.7197 35 -77.7329 36 -77.7617 37 -77.1591 38 -77.8519 39 -77.2522 40 -77.4475 41 -78.1270 42 -78.6113 43 -78.3112 44 -78.4803 45 -77.5390 46 -77.9907 47 -77.7303 48 -78.1899 49 -79.3432 50 -79.8116 51 -78.3008 52 -78.5383 53 -78.3426 54 -78.2463 55 -77.8390 56 -79.1294 57 -78.5534 58 -78.8350 59 -77.7767 60 -78.7197 61 -77.5704 62 -77.7617 63 -77.7329 64 -77.8519 65 -77.1591 66 -77.4475 67 -77.2523 68 -78.6113 69 -78.1270 70 -78.4803 71 -78.3112 72 -77.9907 73 -77.5390 74 -78.1899 75 -77.7303 76 -79.3432 77 -79.8116 78 -78.5383 79 -78.3008 80 -78.2463 81 -78.3426 82 -79.1294 83 -77.8390 84 -78.8350 85 -78.5534 86 -77.7767 87 -42.2265 88 -43.0620 89 -43.2090 90 -43.7247 91 -42.1404 92 -41.6916 93 -41.1628 94 -41.8193 95 -41.2998 96 -42.1135 97 -41.5722 98 -41.6750 99 -41.4311 100 -42.6988 101 -41.4146 102 -42.2696 103 -42.3161 104 -42.5618 105 -42.0189 106 -42.1922 107 -41.9547 108 -41.4935 109 -42.2265 110 -43.0620 111 -43.2089 112 -43.7248 113 -41.6916 114 -42.1404 115 -41.8192 116 -41.1628 117 -42.1136 118 -41.2999 119 -41.6750 120 -41.5722 121 -42.6988 122 -41.4310 123 -42.2697 124 -41.4146 125 -42.5617 126 -42.3162 127 -42.1921 128 -42.0190 129 -41.9547 130 -41.4936 E-fermi : -3.3417 XC(G=0): -4.1655 alpha+bet : -3.3226 Fermi energy: -3.3417213140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37575 7.93367 3.85676 -0.008288 0.043801 -0.056591 5.24758 8.18145 6.07297 -0.006112 0.026630 -0.031142 5.54619 13.07471 6.16566 -0.003393 0.015449 -0.017336 5.56681 2.77286 5.86838 0.003286 0.002309 -0.021939 0.02585 0.09413 6.10396 0.008288 -0.043801 0.056591 3.15403 -0.15365 3.88776 0.006112 -0.026630 0.031142 2.83479 5.25494 4.09234 -0.003286 -0.002309 0.021939 2.85542 11.00869 3.79507 0.003393 -0.015449 0.017336 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.96329 4.19946 0.79764 0.078597 0.066724 -0.104473 1.75449 13.06843 8.50511 -0.053042 0.085465 0.023424 5.80051 0.38883 1.82784 0.108699 0.023024 0.013989 2.60109 7.63897 8.13289 -0.108699 -0.023024 -0.013989 6.64711 11.01497 1.45562 0.053042 -0.085465 -0.023424 6.43831 3.82834 9.16309 -0.078597 -0.066724 0.104473 8.45924 13.57919 7.91071 0.431698 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-0.016612 -0.073545 ----------------------------------------------------------------------------------- total drift: 0.000064 0.000048 -0.000102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8492736352 eV energy without entropy= -678.8492736352 energy(sigma->0) = -678.84927364 d Force = 0.8429428E-02[ 0.782E-02, 0.904E-02] d Energy = 0.9026071E-02-0.597E-03 d Force = 0.7368650E+01[ 0.739E+01, 0.735E+01] d Ewald = 0.7368646E+01 0.397E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009026 1 .order -0.008429 -0.009041 -0.007818 (g-gl).g = 0.213E+00 g.g = 0.204E+00 gl.gl = 0.826E-01 g(Force) = 0.204E+00 g(Stress)= 0.000E+00 ortho =-0.871E-02 gamma = 2.57349 trial = 0.04991 opt step = 0.19965 (harmonic = 0.36911) maximal distance =0.02769221 next E = -678.873676 (d E = -0.03343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7675067E-02 (-0.1749089E+01) number of electron 559.9999928 magnetization augmentation part 34.7514522 magnetization free energy = -0.669185990799E+03 energy without entropy= -0.669185990799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3436625E-01 (-0.3746971E-01) number of electron 559.9999928 magnetization augmentation part 34.7518576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.669220357048E+03 energy without entropy= -0.669220357048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1581073E-02 (-0.6439676E-03) number of electron 559.9999928 magnetization augmentation part 34.7508583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 1.0236 1.8315 free energy = -0.669218775975E+03 energy without entropy= -0.669218775975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4071746E-03 (-0.6364003E-03) number of electron 559.9999928 magnetization augmentation part 34.7504065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 2.0547 0.9031 0.9031 free energy = -0.669218368800E+03 energy without entropy= -0.669218368800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3031232E-04 (-0.1202741E-03) number of electron 559.9999928 magnetization augmentation part 34.7503074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.4098 0.8493 1.0022 1.0022 free energy = -0.669218338488E+03 energy without entropy= -0.669218338488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2574098E-04 (-0.3559519E-04) number of electron 559.9999928 magnetization augmentation part 34.7503074 magnetization free energy = -0.669218364229E+03 energy without entropy= -0.669218364229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251585 Edisp (eV): -9.65325 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 105202.00067104775.04337************ -452.63666 79.80408 809.30417 Hartree114359.42540114001.46490************ -269.67288 -8.83136 555.21736 E(xc) -2506.06553 -2507.32439 -2507.13437 -0.08052 -0.28681 2.71899 Local ************************214047.16493 696.64454 -70.81330 -1304.75322 n-local -671.73454 -677.21805 -680.72182 -2.59854 5.65897 -2.43583 augment 153.79965 156.80445 164.10865 1.69568 -0.83993 -2.74119 Kinetic 10177.26447 10239.02642 10293.68258 33.73386 -1.96030 -58.03876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.00013 -10.69941 -8.06546 -0.36939 0.11370 0.66818 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8716114256 eV energy without entropy= -678.8716114256 energy(sigma->0) = -678.87161143 d Force = 0.2075830E-01[ 0.181E-01, 0.235E-01] d Energy = 0.2233779E-01-0.158E-02 d Force = 0.2236487E+02[ 0.226E+02, 0.222E+02] d Ewald = 0.2236487E+02-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1059815E+00 (-0.6981314E+01) number of electron 559.9999957 magnetization augmentation part 34.7512606 magnetization free energy = -0.669112357013E+03 energy without entropy= -0.669112357013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1428000E+00 (-0.1548510E+00) number of electron 559.9999957 magnetization augmentation part 34.7557477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 0.8849 free energy = -0.669255156986E+03 energy without entropy= -0.669255156986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6585524E-02 (-0.2631538E-02) number of electron 559.9999957 magnetization augmentation part 34.7498493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0233 1.8128 free energy = -0.669248571462E+03 energy without entropy= -0.669248571462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1945754E-02 (-0.2508860E-02) number of electron 559.9999956 magnetization augmentation part 34.7463118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 2.0461 0.9107 0.9107 free energy = -0.669246625709E+03 energy without entropy= -0.669246625709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1301109E-03 (-0.4684473E-03) number of electron 559.9999956 magnetization augmentation part 34.7468147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.3969 1.0059 1.0059 0.8449 free energy = -0.669246495598E+03 energy without entropy= -0.669246495598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7447747E-04 (-0.1362071E-03) number of electron 559.9999956 magnetization augmentation part 34.7468726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 2.4347 1.0124 1.0124 0.9876 0.9876 free energy = -0.669246570075E+03 energy without entropy= -0.669246570075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2825852E-04 (-0.9770657E-05) number of electron 559.9999956 magnetization augmentation part 34.7468726 magnetization free energy = -0.669246598334E+03 energy without entropy= -0.669246598334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8951431649 eV energy without entropy= -678.8951431649 energy(sigma->0) = -678.89514316 d Force = 0.2233857E-01[ 0.855E-02, 0.361E-01] d Energy = 0.2353174E-01-0.119E-02 d Force = 0.4589212E+02[ 0.467E+02, 0.451E+02] d Ewald = 0.4589327E+02-0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1689336E-01 (-0.1204996E+00) number of electron 559.9999959 magnetization augmentation part 34.7516198 magnetization free energy = -0.669263463437E+03 energy without entropy= -0.669263463437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2603576E-02 (-0.3186634E-02) number of electron 559.9999959 magnetization augmentation part 34.7502391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 1.1159 free energy = -0.669266067014E+03 energy without entropy= -0.669266067014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3209511E-03 (-0.1015991E-03) number of electron 559.9999959 magnetization augmentation part 34.7502819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 1.0633 1.9667 free energy = -0.669265746062E+03 energy without entropy= -0.669265746062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3087251E-04 (-0.4843664E-04) number of electron 559.9999959 magnetization augmentation part 34.7502819 magnetization free energy = -0.669265715190E+03 energy without entropy= -0.669265715190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7134 2 -39.1458 3 -38.3587 4 -38.5491 5 -38.7134 6 -39.1458 7 -38.5491 8 -38.3587 9 -42.3743 10 -42.4045 11 -43.6666 12 -43.2600 13 -43.7359 14 -43.7359 15 -43.2601 16 -43.6666 17 -97.7864 18 -98.1834 19 -98.2827 20 -98.8786 21 -98.1834 22 -97.7864 23 -98.8786 24 -98.2827 25 -97.6213 26 -96.9691 27 -97.3503 28 -96.5759 29 -97.6213 30 -96.9691 31 -96.5759 32 -97.3503 33 -77.5621 34 -78.6930 35 -77.7670 36 -77.7940 37 -77.1204 38 -77.8845 39 -77.3133 40 -77.5196 41 -78.1163 42 -78.5919 43 -78.3239 44 -78.5132 45 -77.5657 46 -77.9957 47 -77.7124 48 -78.2142 49 -79.3665 50 -79.7913 51 -78.2801 52 -78.6101 53 -78.3610 54 -78.2284 55 -77.8105 56 -79.1304 57 -78.5979 58 -78.8727 59 -77.7979 60 -78.6930 61 -77.5621 62 -77.7940 63 -77.7670 64 -77.8845 65 -77.1204 66 -77.5196 67 -77.3133 68 -78.5919 69 -78.1163 70 -78.5132 71 -78.3239 72 -77.9957 73 -77.5657 74 -78.2142 75 -77.7124 76 -79.3665 77 -79.7913 78 -78.6101 79 -78.2801 80 -78.2284 81 -78.3610 82 -79.1304 83 -77.8105 84 -78.8727 85 -78.5979 86 -77.7979 87 -42.2420 88 -43.0983 89 -43.1632 90 -43.6542 91 -42.1287 92 -41.8048 93 -41.1114 94 -41.9198 95 -41.3229 96 -42.0948 97 -41.6098 98 -41.6526 99 -41.4287 100 -42.7085 101 -41.3430 102 -42.2786 103 -42.3514 104 -42.5872 105 -42.0575 106 -42.2405 107 -41.9782 108 -41.5165 109 -42.2420 110 -43.0983 111 -43.1633 112 -43.6543 113 -41.8048 114 -42.1287 115 -41.9198 116 -41.1113 117 -42.0948 118 -41.3229 119 -41.6526 120 -41.6098 121 -42.7085 122 -41.4286 123 -42.2787 124 -41.3430 125 -42.5871 126 -42.3515 127 -42.2404 128 -42.0576 129 -41.9782 130 -41.5165 E-fermi : -3.3508 XC(G=0): -4.1633 alpha+bet : -3.3226 Fermi energy: -3.3508208616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2344 0.00000 302 3.2414 0.00000 303 3.2650 0.00000 304 3.3037 0.00000 305 3.3128 0.00000 306 3.3779 0.00000 307 3.4190 0.00000 308 3.4263 0.00000 309 3.4597 0.00000 310 3.5208 0.00000 311 3.5255 0.00000 312 3.5622 0.00000 313 3.5783 0.00000 314 3.6231 0.00000 315 3.6517 0.00000 316 3.7275 0.00000 317 3.7969 0.00000 318 3.8143 0.00000 319 3.8451 0.00000 320 3.8720 0.00000 321 3.9183 0.00000 322 3.9592 0.00000 323 3.9660 0.00000 324 4.0418 0.00000 325 4.0633 0.00000 326 4.0744 0.00000 327 4.1032 0.00000 328 4.1311 0.00000 329 4.1515 0.00000 330 4.1720 0.00000 331 4.1967 0.00000 332 4.2563 0.00000 333 4.2657 0.00000 334 4.2927 0.00000 335 4.3053 0.00000 336 4.3249 0.00000 337 4.3313 0.00000 338 4.3907 0.00000 339 4.4446 0.00000 340 4.4828 0.00000 341 4.4837 0.00000 342 4.4994 0.00000 343 4.5022 0.00000 344 4.5577 0.00000 345 4.5729 0.00000 346 4.6105 0.00000 347 4.6340 0.00000 348 4.6393 0.00000 349 4.6748 0.00000 350 4.7070 0.00000 351 4.7176 0.00000 352 4.7297 0.00000 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-22.4623 2.00000 49 -22.4062 2.00000 50 -22.4041 2.00000 51 -22.3908 2.00000 52 -22.3880 2.00000 53 -22.3210 2.00000 54 -22.3189 2.00000 55 -22.0847 2.00000 56 -22.0846 2.00000 57 -22.0743 2.00000 58 -22.0739 2.00000 59 -21.9945 2.00000 60 -21.9874 2.00000 61 -21.9459 2.00000 62 -21.9429 2.00000 63 -17.2532 2.00000 64 -17.2530 2.00000 65 -17.0475 2.00000 66 -17.0467 2.00000 67 -16.5872 2.00000 68 -16.5855 2.00000 69 -16.2473 2.00000 70 -16.2469 2.00000 71 -15.4395 2.00000 72 -15.4387 2.00000 73 -15.3312 2.00000 74 -15.3310 2.00000 75 -15.3161 2.00000 76 -15.3150 2.00000 77 -14.9986 2.00000 78 -14.9984 2.00000 79 -14.9394 2.00000 80 -14.9391 2.00000 81 -14.9243 2.00000 82 -14.9195 2.00000 83 -14.9145 2.00000 84 -14.8802 2.00000 85 -14.8703 2.00000 86 -14.8326 2.00000 87 -14.7706 2.00000 88 -14.7564 2.00000 89 -14.6585 2.00000 90 -14.6397 2.00000 91 -14.6010 2.00000 92 -14.5913 2.00000 93 -14.5824 2.00000 94 -14.5568 2.00000 95 -12.9792 2.00000 96 -12.9675 2.00000 97 -12.6231 2.00000 98 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-0.025656 -0.077437 ----------------------------------------------------------------------------------- total drift: 0.000018 -0.000040 -0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9135067587 eV energy without entropy= -678.9135067587 energy(sigma->0) = -678.91350676 d Force = 0.1801366E-01[ 0.132E-01, 0.229E-01] d Energy = 0.1836359E-01-0.350E-03 d Force = 0.2569586E+01[ 0.256E+01, 0.258E+01] d Ewald = 0.2569575E+01 0.109E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018364 1 .order -0.018014 -0.022852 -0.013176 (g-gl).g = 0.413E-01 g.g = 0.158E+00 gl.gl = 0.204E+00 g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho = 0.286E-01 gamma = 0.20314 trial = 0.13976 opt step = 0.33005 (harmonic = 0.33005) maximal distance =0.01054168 next E = -678.922127 (d E = -0.02698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6818476E-02 (-0.2232216E+00) number of electron 559.9999966 magnetization augmentation part 34.7566066 magnetization free energy = -0.669272564538E+03 energy without entropy= -0.669272564538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4770123E-02 (-0.5894841E-02) number of electron 559.9999966 magnetization augmentation part 34.7548328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 1.1201 free energy = -0.669277334661E+03 energy without entropy= -0.669277334661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6332497E-03 (-0.1895624E-03) number of electron 559.9999966 magnetization augmentation part 34.7548507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 1.0607 1.9653 free energy = -0.669276701412E+03 energy without entropy= -0.669276701412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1143960E-03 (-0.8917271E-04) number of electron 559.9999966 magnetization augmentation part 34.7555443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.3910 1.0543 1.0543 free energy = -0.669276587016E+03 energy without entropy= -0.669276587016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3934023E-05 (-0.1789427E-04) number of electron 559.9999966 magnetization augmentation part 34.7555443 magnetization free energy = -0.669276590950E+03 energy without entropy= -0.669276590950E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7186 2 -39.1360 3 -38.3553 4 -38.5521 5 -38.7186 6 -39.1360 7 -38.5521 8 -38.3553 9 -42.3676 10 -42.4074 11 -43.6749 12 -43.2646 13 -43.7283 14 -43.7283 15 -43.2646 16 -43.6749 17 -97.7957 18 -98.1888 19 -98.2668 20 -98.8803 21 -98.1889 22 -97.7957 23 -98.8803 24 -98.2668 25 -97.6207 26 -96.9622 27 -97.3489 28 -96.5790 29 -97.6207 30 -96.9622 31 -96.5790 32 -97.3489 33 -77.5554 34 -78.7069 35 -77.7680 36 -77.8000 37 -77.1119 38 -77.8779 39 -77.3456 40 -77.5593 41 -78.0868 42 -78.5541 43 -78.3151 44 -78.5316 45 -77.5730 46 -77.9800 47 -77.6995 48 -78.2236 49 -79.3685 50 -79.7961 51 -78.2752 52 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0.029955 -0.061140 0.015086 7.20254 3.02319 3.08951 0.016273 0.032117 0.010538 7.03415 13.00465 3.11518 0.053464 -0.016637 -0.014986 5.74894 -0.00282 6.59900 0.042607 0.038996 0.053698 4.27379 0.14072 7.04761 0.024457 -0.044829 -0.066641 ----------------------------------------------------------------------------------- total drift: 0.000022 -0.000035 -0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9233521883 eV energy without entropy= -678.9233521883 energy(sigma->0) = -678.92335219 d Force = 0.9626862E-02[ 0.131E-02, 0.179E-01] d Energy = 0.9845430E-02-0.219E-03 d Force = 0.3458773E+01[ 0.344E+01, 0.348E+01] d Ewald = 0.3458741E+01 0.319E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9152427E-02 (-0.6901147E-01) number of electron 559.9999969 magnetization augmentation part 34.7569191 magnetization free energy = -0.669285739443E+03 energy without entropy= -0.669285739443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1476636E-02 (-0.1723198E-02) number of electron 559.9999969 magnetization augmentation part 34.7568988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 1.0897 free energy = -0.669287216078E+03 energy without entropy= -0.669287216078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1762897E-03 (-0.4943365E-04) number of electron 559.9999969 magnetization augmentation part 34.7567049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 1.0241 2.1248 free energy = -0.669287039789E+03 energy without entropy= -0.669287039789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1312124E-04 (-0.3550666E-04) number of electron 559.9999969 magnetization augmentation part 34.7567049 magnetization free energy = -0.669287026667E+03 energy without entropy= -0.669287026667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7191 2 -39.1341 3 -38.3574 4 -38.5542 5 -38.7191 6 -39.1341 7 -38.5542 8 -38.3574 9 -42.3651 10 -42.4135 11 -43.6796 12 -43.2671 13 -43.7293 14 -43.7293 15 -43.2671 16 -43.6796 17 -97.8041 18 -98.1859 19 -98.2562 20 -98.8845 21 -98.1860 22 -97.8041 23 -98.8845 24 -98.2562 25 -97.6212 26 -96.9612 27 -97.3504 28 -96.5797 29 -97.6212 30 -96.9612 31 -96.5797 32 -97.3504 33 -77.5427 34 -78.7092 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1.39269 1.70060 0.007760 0.078615 0.013722 4.68235 14.86616 1.50848 0.005161 -0.025502 -0.029026 5.96293 2.57655 1.82692 0.009903 0.016980 -0.012604 6.04025 12.87205 1.66560 0.040280 0.016053 0.005835 9.10513 5.32782 3.41531 0.082309 -0.060973 0.004675 9.39289 10.51113 3.56187 -0.024972 0.035191 -0.004951 4.26031 2.92300 3.57617 0.032298 0.002777 0.037188 4.38202 13.39233 3.40802 -0.001747 -0.052585 0.028868 7.51909 -0.35955 1.10099 -0.044013 -0.014822 0.021158 5.93742 2.19083 10.38751 0.157788 0.040844 -0.028996 1.08981 3.05571 4.24912 0.004730 0.022127 0.004632 0.86284 13.14853 4.09454 -0.049663 0.035090 -0.010927 5.96257 6.97359 0.16398 0.138862 0.032803 0.020219 6.83484 9.49290 0.19795 -0.002129 -0.000720 -0.091792 1.81582 2.21209 0.26486 -0.002833 0.084155 -0.005115 0.86825 13.65503 1.52833 0.052210 0.080267 -0.027191 7.70899 2.82656 3.91547 0.064612 -0.030042 -0.025397 7.57270 13.15691 3.93116 -0.072812 0.041040 -0.001418 5.11418 -0.32545 7.26513 -0.025379 0.031088 0.055109 0.04132 8.16099 8.35997 -0.005436 0.011617 0.030399 0.92578 9.36313 8.92004 0.002934 -0.034885 0.012227 2.13085 6.60494 0.08704 0.030352 -0.106640 -0.012096 2.93027 6.15969 -1.21331 0.065379 -0.095539 0.004942 6.90100 10.52974 5.24041 -0.072784 -0.094285 -0.001781 6.75052 5.39721 5.00017 -0.041555 0.044625 -0.031436 7.50468 10.57593 6.81925 -0.028507 0.100671 -0.019528 7.55346 5.70765 6.33803 0.029466 0.065363 0.020181 2.03889 15.48152 9.80563 0.063056 -0.028690 -0.036058 3.14825 1.24221 9.15725 -0.003803 0.053445 -0.159474 0.62712 14.84688 9.53166 -0.026133 -0.004811 -0.059272 1.63779 1.45855 9.38369 0.019695 -0.022208 0.057238 8.25201 11.07041 8.64354 -0.089282 0.019849 -0.048929 7.38445 6.24672 9.33082 0.092510 -0.012841 -0.047111 6.71138 10.90010 8.70302 0.007130 -0.044539 0.032253 5.82750 6.31393 9.28535 -0.045926 0.033317 0.035005 0.93493 9.96839 5.84022 -0.030590 0.073713 -0.011083 0.46743 6.15229 6.12143 -0.009126 -0.030126 0.052938 1.36744 11.07921 6.84588 -0.063195 0.011599 -0.001961 1.19909 5.00426 6.87124 -0.021208 -0.031553 -0.019059 2.65183 8.03011 3.35966 -0.039223 -0.035580 -0.060031 4.12755 7.88759 2.91372 -0.015976 0.041037 0.066419 8.36028 -0.13319 1.60076 0.005436 -0.011617 -0.030399 7.47582 -1.33533 1.04068 -0.002934 0.034885 -0.012227 6.27075 1.42286 9.87369 -0.030352 0.106640 0.012096 5.47133 1.86811 11.17403 -0.065379 0.095539 -0.004942 1.65108 2.63059 4.96055 0.041555 -0.044625 0.031436 1.50060 13.55366 4.72031 0.072784 0.094285 0.001781 0.84815 2.32015 3.62269 -0.029466 -0.065363 -0.020181 0.89692 13.50747 3.14147 0.028507 -0.100671 0.019528 5.25335 6.78559 0.80348 0.003803 -0.053445 0.159474 6.36271 8.60188 0.15510 -0.063056 0.028690 0.036058 6.76381 6.56925 0.57704 -0.019695 0.022208 -0.057238 7.77448 9.23652 0.42907 0.026133 0.004811 0.059272 1.01715 1.78108 0.62990 -0.092510 0.012841 0.047111 0.14959 13.01299 1.31719 0.089282 -0.019849 0.048929 2.57410 1.71387 0.67537 0.045926 -0.033317 -0.035005 1.69022 13.18330 1.25771 -0.007130 0.044539 -0.032253 7.93417 1.87551 3.83929 0.009126 0.030126 -0.052938 7.46667 14.11501 4.12051 0.030590 -0.073713 0.011083 7.20251 3.02354 3.08949 0.021208 0.031553 0.019059 7.03416 13.00419 3.11485 0.063195 -0.011599 0.001961 5.74978 -0.00231 6.60106 0.039223 0.035580 0.060031 4.27405 0.14021 7.04701 0.015976 -0.041037 -0.066419 ----------------------------------------------------------------------------------- total drift: 0.000026 -0.000031 -0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9338053912 eV energy without entropy= -678.9338053912 energy(sigma->0) = -678.93380539 d Force = 0.1025059E-01[ 0.845E-02, 0.121E-01] d Energy = 0.1045320E-01-0.203E-03 d Force = 0.1936054E+01[ 0.193E+01, 0.194E+01] d Ewald = 0.1936054E+01 0.946E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010453 1 .order -0.010251 -0.012052 -0.008449 (g-gl).g = 0.662E-01 g.g = 0.649E-01 gl.gl = 0.158E+00 g(Force) = 0.649E-01 g(Stress)= 0.000E+00 ortho = 0.690E-02 gamma = 0.42006 trial = 0.17781 opt step = 0.59473 (harmonic = 0.59473) maximal distance =0.01232667 next E = -678.943508 (d E = -0.02016) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4784019E-02 (-0.3802998E+00) number of electron 559.9999976 magnetization augmentation part 34.7609747 magnetization free energy = -0.669291823807E+03 energy without entropy= -0.669291823807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7994383E-02 (-0.9521622E-02) number of electron 559.9999976 magnetization augmentation part 34.7611998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 1.0961 free energy = -0.669299818190E+03 energy without entropy= -0.669299818190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1067243E-02 (-0.2840921E-03) number of electron 559.9999976 magnetization augmentation part 34.7602614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 1.0177 2.1377 free energy = -0.669298750947E+03 energy without entropy= -0.669298750947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1635493E-03 (-0.2057290E-03) number of electron 559.9999976 magnetization augmentation part 34.7603360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.2552 0.9890 0.9890 free energy = -0.669298587398E+03 energy without entropy= -0.669298587398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1705918E-04 (-0.4047685E-04) number of electron 559.9999976 magnetization augmentation part 34.7603360 magnetization free energy = -0.669298570339E+03 energy without entropy= -0.669298570339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7177 2 -39.1329 3 -38.3650 4 -38.5589 5 -38.7176 6 -39.1329 7 -38.5589 8 -38.3650 9 -42.3607 10 -42.4262 11 -43.6902 12 -43.2717 13 -43.7346 14 -43.7346 15 -43.2717 16 -43.6902 17 -97.8185 18 -98.1766 19 -98.2382 20 -98.8930 21 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-42.5764 105 -42.0111 106 -42.2442 107 -41.9924 108 -41.5168 109 -42.2590 110 -43.1009 111 -43.1941 112 -43.6868 113 -41.8859 114 -42.1480 115 -41.9910 116 -41.1139 117 -42.1218 118 -41.3382 119 -41.6401 120 -41.6451 121 -42.7599 122 -41.4434 123 -42.3235 124 -41.3291 125 -42.5764 126 -42.3037 127 -42.2441 128 -42.0112 129 -41.9923 130 -41.5169 E-fermi : -3.4565 XC(G=0): -4.1633 alpha+bet : -3.3226 Fermi energy: -3.4565154835 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8593 2.00000 2 -31.8593 2.00000 3 -31.4487 2.00000 4 -31.4487 2.00000 5 -31.3101 2.00000 6 -31.3038 2.00000 7 -31.0937 2.00000 8 -31.0899 2.00000 9 -27.2983 2.00000 10 -27.2974 2.00000 11 -26.6568 2.00000 12 -26.6564 2.00000 13 -26.6042 2.00000 14 -26.6021 2.00000 15 -26.2070 2.00000 16 -26.2052 2.00000 17 -24.4064 2.00000 18 -24.4064 2.00000 19 -23.9371 2.00000 20 -23.9370 2.00000 21 -23.8208 2.00000 22 -23.8203 2.00000 23 -23.6630 2.00000 24 -23.6131 2.00000 25 -23.3713 2.00000 26 -23.3553 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2.00000 225 -5.5617 2.00000 226 -5.4916 2.00000 227 -5.4580 2.00000 228 -5.4565 2.00000 229 -5.3693 2.00000 230 -5.3631 2.00000 231 -5.3044 2.00000 232 -5.2924 2.00000 233 -5.2362 2.00000 234 -5.1827 2.00000 235 -5.1248 2.00000 236 -5.1075 2.00000 237 -5.0449 2.00000 238 -5.0156 2.00000 239 -4.9735 2.00000 240 -4.9657 2.00000 241 -4.9648 2.00000 242 -4.9382 2.00000 243 -4.9251 2.00000 244 -4.9074 2.00000 245 -4.8893 2.00000 246 -4.8645 2.00000 247 -4.8211 2.00000 248 -4.8040 2.00000 249 -4.7060 2.00000 250 -4.7054 2.00000 251 -4.6337 2.00000 252 -4.6173 2.00000 253 -4.6018 2.00000 254 -4.5847 2.00000 255 -4.5538 2.00000 256 -4.5417 2.00000 257 -4.5135 2.00000 258 -4.4985 2.00000 259 -4.4475 2.00000 260 -4.4210 2.00000 261 -4.3552 2.00000 262 -4.3479 2.00000 263 -4.3301 2.00000 264 -4.3072 2.00000 265 -4.2471 2.00000 266 -4.2455 2.00000 267 -4.2096 2.00000 268 -4.2060 2.00000 269 -4.1762 2.00000 270 -4.1588 2.00000 271 -4.1347 2.00000 272 -4.1035 2.00000 273 -4.0800 2.00000 274 -4.0654 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0.020463 2.83697 10.99923 3.79527 0.054291 0.001570 0.034805 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.95410 4.18904 0.77208 0.067009 0.022234 -0.050848 1.75972 13.07452 8.49927 0.019245 0.016812 0.021664 5.79987 0.39366 1.82930 -0.016520 -0.025072 0.011460 2.60173 7.63414 8.13142 0.016520 0.025072 -0.011460 6.64188 11.00888 1.46145 -0.019245 -0.016812 -0.021664 6.44750 3.83876 9.18865 -0.067009 -0.022234 0.050848 8.47033 13.58943 7.90600 0.246986 0.095373 -0.020590 8.50943 2.63808 7.98688 0.163852 -0.222698 0.109374 3.77101 10.65049 8.01076 0.026923 0.027512 0.039475 3.90140 5.28669 7.81302 0.079769 0.101725 -0.036126 9.49400 5.38972 1.97384 -0.163852 0.222698 -0.109374 -0.06873 10.49397 2.05473 -0.246986 -0.095373 0.020590 4.50020 2.74111 2.14770 -0.079769 -0.101725 0.036126 4.63059 13.43291 1.94997 -0.026923 -0.027512 -0.039475 2.04050 7.99463 5.75559 0.019745 0.000116 0.022912 8.12880 7.48363 7.15009 0.053636 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6.39627 -0.004976 -0.010632 0.111919 8.89521 2.70103 6.54613 -0.032072 0.066624 -0.111827 4.02124 10.69209 6.55535 0.012656 0.052034 -0.165495 4.14175 5.10391 6.38240 -0.037189 0.003210 0.087729 0.88443 8.38720 8.85885 0.035598 0.012230 -0.013910 2.45554 5.83435 -0.43059 -0.090333 -0.115797 -0.087068 7.53931 10.93262 5.86499 0.059204 -0.015123 -0.004655 7.31050 4.97479 5.71134 0.035062 -0.131311 0.005039 1.56616 14.59147 9.76480 0.053292 -0.040465 0.092524 2.43655 1.05468 9.79407 -0.003499 -0.051276 -0.030935 7.53076 10.42799 8.43275 -0.058806 -0.064685 0.021919 6.58581 5.81716 9.69465 0.018571 -0.148949 0.057231 0.83016 10.92743 6.02814 0.104594 -0.061828 0.039587 0.69064 5.20099 6.04593 -0.032882 0.024941 0.058025 3.28764 8.35314 2.69281 -0.001700 -0.032627 -0.042393 3.85674 3.83417 1.36865 0.068522 -0.000583 -0.008222 3.65664 12.67174 1.18378 -0.094288 -0.076730 -0.020928 -0.04445 4.02373 1.34972 0.045042 -0.122087 -0.035704 8.54718 11.54556 1.51388 0.080790 -0.094362 0.035254 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0.036214 5.82706 6.31412 9.28738 -0.078597 0.070050 0.003698 0.93482 9.96830 5.83987 -0.031684 0.102998 -0.002293 0.46552 6.15185 6.12447 -0.016139 -0.026877 0.048472 1.36743 11.08028 6.84667 -0.085406 -0.000020 -0.041358 1.19917 5.00345 6.87127 -0.033502 -0.030871 -0.038553 2.64987 8.02893 3.35482 -0.031037 -0.027390 -0.075987 4.12694 7.88878 2.91513 0.002990 0.032341 0.064499 8.35959 -0.13388 1.59955 0.011852 -0.002414 -0.023572 7.47444 -1.33489 1.04103 -0.008972 0.019338 -0.016589 6.27275 1.42684 9.87608 0.010738 0.009585 -0.043058 5.46932 1.87208 11.17366 -0.031758 0.114319 -0.063667 1.65136 2.62986 4.95961 0.083630 -0.086196 0.079511 1.50247 13.55424 4.72051 0.066341 0.088010 -0.005256 0.84780 2.32046 3.62288 -0.036818 -0.119493 -0.056152 0.89946 13.50420 3.14185 0.029533 -0.074766 -0.000798 5.25861 6.78522 0.81140 0.051093 -0.039815 0.115209 6.36135 8.60224 0.15701 -0.049963 0.008908 0.028755 6.76646 6.56985 0.57546 0.068168 -0.017492 -0.017536 7.77357 9.23766 0.43115 0.072481 -0.025689 0.061873 1.01715 1.78058 0.62997 -0.114728 -0.009187 0.067444 0.15268 13.01257 1.31891 0.060337 -0.014163 0.042970 2.57454 1.71368 0.67335 0.078597 -0.070050 -0.003698 1.69073 13.17982 1.25847 0.022913 0.057095 -0.036214 7.93608 1.87595 3.83625 0.016139 0.026877 -0.048472 7.46678 14.11510 4.12085 0.031684 -0.102998 0.002293 7.20243 3.02435 3.08945 0.033502 0.030871 0.038553 7.03417 13.00312 3.11406 0.085406 0.000020 0.041358 5.75174 -0.00113 6.60590 0.031037 0.027390 0.075987 4.27466 0.13902 7.04559 -0.002990 -0.032341 -0.064499 ----------------------------------------------------------------------------------- total drift: 0.000036 -0.000024 -0.000035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9453811762 eV energy without entropy= -678.9453811762 energy(sigma->0) = -678.94538118 d Force = 0.1128080E-01[ 0.275E-02, 0.198E-01] d Energy = 0.1157579E-01-0.295E-03 d Force = 0.4504603E+01[ 0.448E+01, 0.453E+01] d Ewald = 0.4504599E+01 0.351E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9813300E-02 (-0.6884133E-01) number of electron 559.9999977 magnetization augmentation part 34.7593489 magnetization free energy = -0.669308400698E+03 energy without entropy= -0.669308400698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1329055E-02 (-0.1523782E-02) number of electron 559.9999977 magnetization augmentation part 34.7596741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.669309729753E+03 energy without entropy= -0.669309729753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1161174E-03 (-0.3315945E-04) number of electron 559.9999977 magnetization augmentation part 34.7594391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 1.0550 1.6799 free energy = -0.669309613636E+03 energy without entropy= -0.669309613636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2204693E-04 (-0.1882329E-04) number of electron 559.9999977 magnetization augmentation part 34.7594391 magnetization free energy = -0.669309591589E+03 energy without entropy= -0.669309591589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7205 2 -39.1339 3 -38.3667 4 -38.5590 5 -38.7205 6 -39.1339 7 -38.5590 8 -38.3667 9 -42.3640 10 -42.4221 11 -43.6860 12 -43.2763 13 -43.7353 14 -43.7353 15 -43.2764 16 -43.6860 17 -97.8216 18 -98.1736 19 -98.2398 20 -98.8917 21 -98.1736 22 -97.8216 23 -98.8917 24 -98.2398 25 -97.6232 26 -96.9615 27 -97.3583 28 -96.5830 29 -97.6232 30 -96.9615 31 -96.5830 32 -97.3583 33 -77.5162 34 -78.7151 35 -77.7683 36 -77.7967 37 -77.1784 38 -77.8733 39 -77.3418 40 -77.5006 41 -78.0745 42 -78.5670 43 -78.3064 44 -78.5295 45 -77.5920 46 -77.9922 47 -77.6801 48 -78.2365 49 -79.3821 50 -79.8225 51 -78.2782 52 -78.6258 53 -78.3693 54 -78.2219 55 -77.8081 56 -79.1327 57 -78.5929 58 -78.8839 59 -77.8085 60 -78.7151 61 -77.5162 62 -77.7967 63 -77.7683 64 -77.8733 65 -77.1784 66 -77.5006 67 -77.3418 68 -78.5670 69 -78.0745 70 -78.5295 71 -78.3064 72 -77.9922 73 -77.5920 74 -78.2365 75 -77.6801 76 -79.3821 77 -79.8225 78 -78.6258 79 -78.2782 80 -78.2219 81 -78.3693 82 -79.1327 83 -77.8081 84 -78.8839 85 -78.5929 86 -77.8085 87 -42.2602 88 -43.1069 89 -43.1991 90 -43.6890 91 -42.1399 92 -41.8758 93 -41.1213 94 -41.9777 95 -41.3371 96 -42.1090 97 -41.6378 98 -41.6439 99 -41.4433 100 -42.7455 101 -41.3307 102 -42.3150 103 -42.3176 104 -42.5802 105 -42.0210 106 -42.2456 107 -41.9926 108 -41.5204 109 -42.2602 110 -43.1069 111 -43.1992 112 -43.6891 113 -41.8758 114 -42.1400 115 -41.9777 116 -41.1213 117 -42.1091 118 -41.3370 119 -41.6439 120 -41.6378 121 -42.7455 122 -41.4432 123 -42.3151 124 -41.3307 125 -42.5802 126 -42.3177 127 -42.2455 128 -42.0210 129 -41.9926 130 -41.5204 E-fermi : -3.4564 XC(G=0): -4.1615 alpha+bet : -3.3226 Fermi energy: -3.4563781724 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8602 2.00000 2 -31.8602 2.00000 3 -31.4515 2.00000 4 -31.4515 2.00000 5 -31.3101 2.00000 6 -31.3038 2.00000 7 -31.0954 2.00000 8 -31.0916 2.00000 9 -27.2970 2.00000 10 -27.2961 2.00000 11 -26.6553 2.00000 12 -26.6550 2.00000 13 -26.6023 2.00000 14 -26.6002 2.00000 15 -26.2096 2.00000 16 -26.2078 2.00000 17 -24.4108 2.00000 18 -24.4108 2.00000 19 -23.9412 2.00000 20 -23.9412 2.00000 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6.76795 6.56996 0.57473 0.081921 -0.022894 -0.012890 7.77373 9.23792 0.43237 0.045530 -0.025255 0.050332 1.01635 1.78033 0.63046 -0.074668 0.012814 0.052431 0.15428 13.01232 1.31986 0.058642 -0.004588 0.042574 2.57525 1.71312 0.67255 0.048686 -0.051670 -0.015523 1.69109 13.17889 1.25851 0.038714 0.057222 -0.038789 7.93692 1.87631 3.83476 0.021777 0.011046 -0.049045 7.46704 14.11441 4.12100 0.024713 -0.065726 0.004723 7.20264 3.02487 3.08971 0.028467 0.032587 0.028850 7.03477 13.00271 3.11405 0.068782 0.001831 0.021685 5.75270 -0.00049 6.60827 0.029349 0.024568 0.081070 4.27487 0.13834 7.04461 -0.010300 -0.028650 -0.063522 ----------------------------------------------------------------------------------- total drift: 0.000037 -0.000019 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9562946026 eV energy without entropy= -678.9562946026 energy(sigma->0) = -678.95629460 d Force = 0.1082207E-01[ 0.974E-02, 0.119E-01] d Energy = 0.1091343E-01-0.914E-04 d Force = 0.5439836E+01[ 0.545E+01, 0.543E+01] d Ewald = 0.5439836E+01 0.374E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010913 1 .order -0.010822 -0.011908 -0.009736 (g-gl).g = 0.714E-01 g.g = 0.752E-01 gl.gl = 0.649E-01 g(Force) = 0.752E-01 g(Stress)= 0.000E+00 ortho = 0.660E-02 gamma = 1.10013 trial = 0.14436 opt step = 0.57743 (harmonic = 0.79123) maximal distance =0.01568282 next E = -678.978016 (d E = -0.03264) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1088809E-01 (-0.6195823E+00) number of electron 559.9999976 magnetization augmentation part 34.7559841 magnetization free energy = -0.669320501730E+03 energy without entropy= -0.669320501730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1175366E-01 (-0.1366801E-01) number of electron 559.9999976 magnetization augmentation part 34.7574879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.0027 free energy = -0.669332255392E+03 energy without entropy= -0.669332255392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1120500E-02 (-0.3090556E-03) number of electron 559.9999976 magnetization augmentation part 34.7561850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.0641 1.6530 free energy = -0.669331134891E+03 energy without entropy= -0.669331134891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3093052E-03 (-0.1795988E-03) number of electron 559.9999976 magnetization augmentation part 34.7555412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.0975 1.0039 1.0039 free energy = -0.669330825586E+03 energy without entropy= -0.669330825586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6725531E-06 (-0.3532146E-04) number of electron 559.9999976 magnetization augmentation part 34.7555412 magnetization free energy = -0.669330826259E+03 energy without entropy= -0.669330826259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7318 2 -39.1381 3 -38.3702 4 -38.5551 5 -38.7318 6 -39.1381 7 -38.5551 8 -38.3702 9 -42.3758 10 -42.4041 11 -43.6673 12 -43.2941 13 -43.7354 14 -43.7354 15 -43.2941 16 -43.6673 17 -97.8386 18 -98.1612 19 -98.2388 20 -98.8875 21 -98.1612 22 -97.8386 23 -98.8875 24 -98.2388 25 -97.6190 26 -96.9632 27 -97.3744 28 -96.5901 29 -97.6190 30 -96.9632 31 -96.5901 32 -97.3744 33 -77.5165 34 -78.6970 35 -77.7865 36 -77.7498 37 -77.1618 38 -77.8485 39 -77.3811 40 -77.5366 41 -78.0756 42 -78.5931 43 -78.3060 44 -78.4979 45 -77.6166 46 -77.9754 47 -77.6717 48 -78.2444 49 -79.3895 50 -79.8375 51 -78.2840 52 -78.6035 53 -78.3728 54 -78.2218 55 -77.8103 56 -79.1198 57 -78.6063 58 -78.8750 59 -77.8134 60 -78.6970 61 -77.5165 62 -77.7498 63 -77.7865 64 -77.8485 65 -77.1618 66 -77.5366 67 -77.3811 68 -78.5931 69 -78.0756 70 -78.4979 71 -78.3060 72 -77.9754 73 -77.6166 74 -78.2444 75 -77.6717 76 -79.3895 77 -79.8375 78 -78.6035 79 -78.2840 80 -78.2218 81 -78.3728 82 -79.1198 83 -77.8103 84 -78.8750 85 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------------------------------------------------------------------------------------- Total -0.95923 4.71758 -3.56013 6.01308 2.43843 0.54447 in kB -0.43344 2.13168 -1.60868 2.71706 1.10182 0.24602 external pressure = 0.03 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 ----------------------------------------------------------------------------------------------- 0.432E+02 -.409E+01 0.234E+03 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0.020390 0.90415 13.49713 3.14241 0.028066 -0.029322 -0.049962 5.26804 6.78354 0.82669 0.153762 -0.007136 0.012858 6.35789 8.60302 0.16072 -0.023836 -0.008723 0.013623 6.77240 6.57028 0.57257 0.124389 -0.039564 0.001475 7.77421 9.23869 0.43604 -0.032377 -0.024183 0.014510 1.01395 1.77957 0.63194 0.044609 0.079133 0.007556 0.15907 13.01155 1.32273 0.055880 0.025979 0.041134 2.57740 1.71144 0.67016 -0.041973 0.004788 -0.050798 1.69215 13.17611 1.25863 0.086503 0.057966 -0.046636 7.93943 1.87738 3.83027 0.038688 -0.035768 -0.051462 7.46783 14.11236 4.12144 0.003475 0.046978 0.012321 7.20326 3.02645 3.09047 0.014082 0.037499 -0.000211 7.03657 13.00149 3.11401 0.018767 0.007218 -0.036894 5.75559 0.00144 6.61539 0.022663 0.016280 0.097780 4.27550 0.13631 7.04164 -0.029977 -0.017566 -0.059579 ----------------------------------------------------------------------------------- total drift: 0.000040 -0.000000 -0.000067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9771531418 eV energy without entropy= -678.9771531418 energy(sigma->0) = -678.97715314 d Force = 0.2069265E-01[ 0.122E-01, 0.292E-01] d Energy = 0.2085854E-01-0.166E-03 d Force = 0.1639836E+02[ 0.165E+02, 0.163E+02] d Ewald = 0.1639837E+02-0.896E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5536166E-01 (-0.2472648E+01) number of electron 559.9999949 magnetization augmentation part 34.7482024 magnetization free energy = -0.669275463923E+03 energy without entropy= -0.669275463923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4825129E-01 (-0.5599230E-01) number of electron 559.9999949 magnetization augmentation part 34.7526093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.669323715214E+03 energy without entropy= -0.669323715214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4543505E-02 (-0.1272664E-02) number of electron 559.9999949 magnetization augmentation part 34.7484557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 1.0685 1.6238 free energy = -0.669319171709E+03 energy without entropy= -0.669319171709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1300434E-02 (-0.7421907E-03) number of electron 559.9999949 magnetization augmentation part 34.7465427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.0679 0.9964 0.9964 free energy = -0.669317871274E+03 energy without entropy= -0.669317871274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3101800E-04 (-0.1413153E-03) number of electron 559.9999949 magnetization augmentation part 34.7470511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.3240 1.0592 1.0592 0.7979 free energy = -0.669317840256E+03 energy without entropy= -0.669317840256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3840485E-04 (-0.2260857E-04) number of electron 559.9999949 magnetization augmentation part 34.7470511 magnetization free energy = -0.669317878661E+03 energy without entropy= -0.669317878661E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7563 2 -39.1470 3 -38.3780 4 -38.5457 5 -38.7563 6 -39.1470 7 -38.5457 8 -38.3780 9 -42.4015 10 -42.3651 11 -43.6276 12 -43.3326 13 -43.7350 14 -43.7350 15 -43.3326 16 -43.6276 17 -97.8742 18 -98.1367 19 -98.2383 20 -98.8782 21 -98.1367 22 -97.8742 23 -98.8782 24 -98.2383 25 -97.6111 26 -96.9656 27 -97.4076 28 -96.6045 29 -97.6111 30 -96.9656 31 -96.6045 32 -97.4076 33 -77.5157 34 -78.6607 35 -77.8229 36 -77.6584 37 -77.1346 38 -77.8012 39 -77.4581 40 -77.6053 41 -78.0794 42 -78.6422 43 -78.3078 44 -78.4356 45 -77.6655 46 -77.9418 47 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----------------------------------------------------------------------------------------------- 0.385E-04 0.175E-04 -.920E-04 -.711E-13 -.185E-12 0.386E-11 0.160E-13 0.395E-13 -.158E-13 0.239E-05 0.654E-06 0.134E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36666 7.93597 3.86259 -0.013938 -0.013815 -0.000009 5.24918 8.17461 6.06308 0.016027 0.057267 0.032169 5.56094 13.08676 6.16034 -0.034056 -0.000980 -0.016703 5.57474 2.77209 5.85784 0.054083 0.005702 0.004295 0.03494 0.09183 6.09814 0.013938 0.013815 0.000009 3.15242 -0.14681 3.89764 -0.016027 -0.057267 -0.032169 2.82686 5.25571 4.10289 -0.054083 -0.005702 -0.004295 2.84066 10.99664 3.80038 0.034056 0.000980 0.016703 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.96748 4.19155 0.75495 -0.120409 -0.004674 0.110993 1.76003 13.08551 8.50357 0.110338 -0.107405 -0.015033 5.80512 0.39405 1.83202 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4.12233 -0.036730 0.280283 0.028699 7.20449 3.02959 3.09200 -0.014132 0.047020 -0.056409 7.04016 12.99904 3.11394 -0.079516 0.017685 -0.156034 5.76136 0.00529 6.62963 0.007558 -0.000934 0.133023 4.27676 0.13223 7.03572 -0.062587 0.001346 -0.051284 ----------------------------------------------------------------------------------- total drift: 0.000041 0.000018 -0.000079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9632046329 eV energy without entropy= -678.9632046329 energy(sigma->0) = -678.96320463 d Force =-0.1361523E-01[-0.516E-01, 0.244E-01] d Energy =-0.1394851E-01 0.333E-03 d Force = 0.3315063E+02[ 0.334E+02, 0.329E+02] d Ewald = 0.3315091E+02-0.284E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1857748E-02 (-0.1141272E+01) number of electron 559.9999970 magnetization augmentation part 34.7543825 magnetization free energy = -0.669315982509E+03 energy without entropy= -0.669315982509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2152342E-01 (-0.2473578E-01) number of electron 559.9999970 magnetization augmentation part 34.7540126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.0089 free energy = -0.669337505925E+03 energy without entropy= -0.669337505925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1927076E-02 (-0.5572572E-03) number of electron 559.9999970 magnetization augmentation part 34.7531721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 1.0857 1.6304 free energy = -0.669335578849E+03 energy without entropy= -0.669335578849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5020662E-03 (-0.3192209E-03) number of electron 559.9999970 magnetization augmentation part 34.7533505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.0786 1.0183 1.0183 free energy = -0.669335076783E+03 energy without entropy= -0.669335076783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1576853E-05 (-0.6139817E-04) number of electron 559.9999970 magnetization augmentation part 34.7533505 magnetization free energy = -0.669335075206E+03 energy without entropy= -0.669335075206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7466 2 -39.1438 3 -38.3780 4 -38.5492 5 -38.7466 6 -39.1438 7 -38.5492 8 -38.3780 9 -42.3936 10 -42.3829 11 -43.6476 12 -43.3160 13 -43.7351 14 -43.7351 15 -43.3160 16 -43.6476 17 -97.8570 18 -98.1513 19 -98.2421 20 -98.8820 21 -98.1513 22 -97.8570 23 -98.8820 24 -98.2421 25 -97.6180 26 -96.9617 27 -97.3916 28 -96.5954 29 -97.6180 30 -96.9617 31 -96.5954 32 -97.3916 33 -77.5189 34 -78.6841 35 -77.8048 36 -77.7181 37 -77.1620 38 -77.8314 39 -77.4119 40 -77.5548 41 -78.0796 42 -78.6050 43 -78.3115 44 -78.4761 45 -77.6395 46 -77.9623 47 -77.6709 48 -78.2458 49 -79.3942 50 -79.8450 51 -78.2959 52 -78.5849 53 -78.3846 54 -78.2263 55 -77.8172 56 -79.1069 57 -78.6194 58 -78.8632 59 -77.8190 60 -78.6841 61 -77.5189 62 -77.7181 63 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0.00000 301 3.2249 0.00000 302 3.2447 0.00000 303 3.2582 0.00000 304 3.3033 0.00000 305 3.3090 0.00000 306 3.3938 0.00000 307 3.4114 0.00000 308 3.4271 0.00000 309 3.4560 0.00000 310 3.5139 0.00000 311 3.5236 0.00000 312 3.5653 0.00000 313 3.5848 0.00000 314 3.6223 0.00000 315 3.6578 0.00000 316 3.7417 0.00000 317 3.7713 0.00000 318 3.8135 0.00000 319 3.8366 0.00000 320 3.8749 0.00000 321 3.9147 0.00000 322 3.9534 0.00000 323 3.9682 0.00000 324 4.0341 0.00000 325 4.0629 0.00000 326 4.0719 0.00000 327 4.1034 0.00000 328 4.1409 0.00000 329 4.1456 0.00000 330 4.1713 0.00000 331 4.1938 0.00000 332 4.2606 0.00000 333 4.2775 0.00000 334 4.2972 0.00000 335 4.3092 0.00000 336 4.3241 0.00000 337 4.3512 0.00000 338 4.3788 0.00000 339 4.4409 0.00000 340 4.4760 0.00000 341 4.4813 0.00000 342 4.4878 0.00000 343 4.4986 0.00000 344 4.5577 0.00000 345 4.5693 0.00000 346 4.6256 0.00000 347 4.6332 0.00000 348 4.6405 0.00000 349 4.6941 0.00000 350 4.7255 0.00000 351 4.7265 0.00000 352 4.7355 0.00000 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36817 7.93285 3.86473 -0.014328 0.008907 -0.019543 5.24903 8.17131 6.06418 0.009661 0.063451 0.020928 5.56244 13.08570 6.16243 -0.039455 -0.000630 -0.023827 5.57357 2.77211 5.86005 0.039170 0.004285 -0.007364 0.03343 0.09495 6.09599 0.014328 -0.008907 0.019543 3.15258 -0.14351 3.89654 -0.009661 -0.063451 -0.020928 2.82803 5.25569 4.10068 -0.039170 -0.004285 0.007364 2.83916 10.99770 3.79830 0.039455 0.000630 0.023827 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.96202 4.19053 0.76193 -0.045840 0.009830 0.044984 1.75990 13.08103 8.50182 0.076947 -0.057031 0.002552 5.80298 0.39389 1.83092 -0.064463 0.000922 0.018390 2.59862 7.63391 8.12981 0.064463 -0.000922 -0.018390 6.64170 11.00237 1.45890 -0.076947 0.057031 -0.002552 6.43958 3.83727 9.19879 0.045840 -0.009830 -0.044984 8.47665 13.59329 7.90409 -0.226024 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-0.010351 -0.057015 ----------------------------------------------------------------------------------- total drift: 0.000037 0.000010 -0.000091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9811179673 eV energy without entropy= -678.9811179673 energy(sigma->0) = -678.98111797 d Force = 0.1762720E-01[ 0.213E-03, 0.350E-01] d Energy = 0.1791333E-01-0.286E-03 d Force =-0.2257011E+02[-0.225E+02,-0.227E+02] d Ewald =-0.2257021E+02 0.101E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7201134E-02 (-0.6704991E-01) number of electron 559.9999965 magnetization augmentation part 34.7526637 magnetization free energy = -0.669342277917E+03 energy without entropy= -0.669342277917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1254564E-02 (-0.1412874E-02) number of electron 559.9999966 magnetization augmentation part 34.7526844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 free energy = -0.669343532481E+03 energy without entropy= -0.669343532481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1049874E-03 (-0.2733340E-04) number of electron 559.9999966 magnetization augmentation part 34.7525886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 1.0297 1.9320 free energy = -0.669343427494E+03 energy without entropy= -0.669343427494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3095290E-04 (-0.2855818E-04) number of electron 559.9999966 magnetization augmentation part 34.7525886 magnetization free energy = -0.669343396541E+03 energy without entropy= -0.669343396541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7439 2 -39.1429 3 -38.3796 4 -38.5500 5 -38.7439 6 -39.1429 7 -38.5500 8 -38.3796 9 -42.3909 10 -42.3838 11 -43.6510 12 -43.3151 13 -43.7331 14 -43.7331 15 -43.3151 16 -43.6510 17 -97.8547 18 -98.1517 19 -98.2461 20 -98.8795 21 -98.1517 22 -97.8547 23 -98.8795 24 -98.2461 25 -97.6167 26 -96.9629 27 -97.3914 28 -96.5967 29 -97.6167 30 -96.9629 31 -96.5967 32 -97.3914 33 -77.5220 34 -78.6834 35 -77.8053 36 -77.7185 37 -77.1670 38 -77.8327 39 -77.4077 40 -77.5528 41 -78.0790 42 -78.6029 43 -78.3111 44 -78.4759 45 -77.6373 46 -77.9616 47 -77.6729 48 -78.2448 49 -79.3949 50 -79.8473 51 -78.2950 52 -78.5834 53 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-.935E-04 0.384E-12 -.441E-12 -.593E-11 0.160E-13 -.355E-13 0.233E-13 0.398E-06 -.249E-06 0.141E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36778 7.93358 3.86418 -0.013841 0.005747 -0.019937 5.24909 8.17227 6.06400 0.012082 0.061488 0.023864 5.56197 13.08594 6.16188 -0.036966 0.000380 -0.022711 5.57397 2.77212 5.85952 0.040395 0.004236 -0.007154 0.03382 0.09422 6.09654 0.013841 -0.005747 0.019937 3.15251 -0.14447 3.89672 -0.012082 -0.061488 -0.023864 2.82763 5.25568 4.10120 -0.040395 -0.004236 0.007154 2.83963 10.99746 3.79885 0.036966 -0.000380 0.022711 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.96310 4.19079 0.76051 -0.054668 0.005197 0.055997 1.76019 13.08185 8.50222 0.075526 -0.061077 -0.000737 5.80325 0.39393 1.83123 -0.072982 0.005058 0.019240 2.59835 7.63387 8.12950 0.072982 -0.005058 -0.019240 6.64141 11.00155 1.45850 -0.075526 0.061077 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7.47033 -1.33305 1.04105 -0.027174 -0.067416 -0.031452 6.27855 1.43765 9.88007 0.014927 0.010769 -0.040408 5.46256 1.88832 11.16926 -0.014973 0.123127 -0.099373 1.65603 2.62380 4.96084 -0.020020 -0.009990 -0.038509 1.51027 13.55987 4.72035 -0.068234 -0.014669 -0.114719 0.84515 2.31566 3.62087 0.011653 0.035598 0.065826 0.90757 13.49207 3.14256 0.025438 -0.005995 -0.061820 5.27542 6.78238 0.83743 0.175866 0.002865 -0.014042 6.35538 8.60352 0.16338 -0.000987 -0.009962 0.003446 6.77714 6.57041 0.57054 0.128045 -0.037180 -0.003104 7.77438 9.23935 0.43948 -0.088179 -0.025691 -0.014901 1.01208 1.77926 0.63328 0.120792 0.120854 -0.018588 0.16379 13.01097 1.32558 0.039045 0.042973 0.034892 2.57909 1.70999 0.66765 -0.110246 0.046066 -0.072788 1.69355 13.17367 1.25857 0.117126 0.066234 -0.050360 7.94198 1.87818 3.82584 0.051205 -0.063719 -0.053008 7.46854 14.11082 4.12192 -0.010797 0.114112 0.013208 7.20386 3.02807 3.09113 0.002566 0.041542 -0.024375 7.03822 13.00036 3.11372 -0.019057 0.011642 -0.080898 5.75839 0.00330 6.62251 0.025334 0.013478 0.104175 4.27596 0.13434 7.03864 -0.037605 -0.011973 -0.053601 ----------------------------------------------------------------------------------- total drift: 0.000037 0.000015 -0.000092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9894258339 eV energy without entropy= -678.9894258339 energy(sigma->0) = -678.98942583 d Force = 0.8150199E-02[ 0.741E-02, 0.889E-02] d Energy = 0.8307867E-02-0.158E-03 d Force = 0.4077173E+01[ 0.408E+01, 0.407E+01] d Ewald = 0.4077172E+01 0.708E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008308 1 .order -0.008150 -0.008888 -0.007413 (g-gl).g = 0.144E+00 g.g = 0.129E+00 gl.gl = 0.752E-01 g(Force) = 0.129E+00 g(Stress)= 0.000E+00 ortho =-0.361E-03 gamma = 1.91128 trial = 0.06951 opt step = 0.27804 (harmonic = 0.41886) maximal distance =0.01508135 next E = -679.007896 (d E = -0.02678) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8267864E-02 (-0.6025088E+00) number of electron 559.9999950 magnetization augmentation part 34.7509477 magnetization free energy = -0.669351695358E+03 energy without entropy= -0.669351695358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1159975E-01 (-0.1309358E-01) number of electron 559.9999950 magnetization augmentation part 34.7514581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.669363295111E+03 energy without entropy= -0.669363295111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8984520E-03 (-0.2513039E-03) number of electron 559.9999950 magnetization augmentation part 34.7506575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 1.0212 1.9729 free energy = -0.669362396659E+03 energy without entropy= -0.669362396659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2378041E-03 (-0.2505145E-03) number of electron 559.9999950 magnetization augmentation part 34.7500976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 2.1901 0.9461 0.9461 free energy = -0.669362158855E+03 energy without entropy= -0.669362158855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6745395E-05 (-0.4722699E-04) number of electron 559.9999950 magnetization augmentation part 34.7500976 magnetization free energy = -0.669362152109E+03 energy without entropy= -0.669362152109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7426 2 -39.1425 3 -38.3878 4 -38.5496 5 -38.7426 6 -39.1425 7 -38.5496 8 -38.3878 9 -42.3903 10 -42.3761 11 -43.6538 12 -43.3201 13 -43.7265 14 -43.7265 15 -43.3201 16 -43.6538 17 -97.8557 18 -98.1506 19 -98.2567 20 -98.8716 21 -98.1506 22 -97.8557 23 -98.8716 24 -98.2566 25 -97.6134 26 -96.9629 27 -97.3957 28 -96.6005 29 -97.6134 30 -96.9629 31 -96.6005 32 -97.3957 33 -77.5408 34 -78.6853 35 -77.8051 36 -77.7231 37 -77.1809 38 -77.8282 39 -77.4054 40 -77.5447 41 -78.0773 42 -78.5890 43 -78.3097 44 -78.4690 45 -77.6367 46 -77.9580 47 -77.6857 48 -78.2385 49 -79.3986 50 -79.8615 51 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-0.012437 0.089543 0.001883 7.20449 3.02993 3.09165 -0.005794 0.045073 -0.042411 7.03973 12.99935 3.11293 -0.035711 0.012626 -0.097146 5.76123 0.00519 6.63016 0.046360 0.020463 0.091911 4.27613 0.13236 7.03534 -0.024821 -0.017822 -0.041622 ----------------------------------------------------------------------------------- total drift: 0.000038 0.000024 -0.000072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0080980155 eV energy without entropy= -679.0080980155 energy(sigma->0) = -679.00809802 d Force = 0.1825598E-01[ 0.143E-01, 0.222E-01] d Energy = 0.1867218E-01-0.416E-03 d Force = 0.1231646E+02[ 0.124E+02, 0.123E+02] d Ewald = 0.1231644E+02 0.230E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3352966E-01 (-0.2400514E+01) number of electron 559.9999925 magnetization augmentation part 34.7461945 magnetization free energy = -0.669328629191E+03 energy without entropy= -0.669328629191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4755800E-01 (-0.5362809E-01) number of electron 559.9999925 magnetization augmentation part 34.7486025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 0.9166 free energy = -0.669376187192E+03 energy without entropy= -0.669376187192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3665571E-02 (-0.1021797E-02) number of electron 559.9999925 magnetization augmentation part 34.7455958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 1.0190 1.9707 free energy = -0.669372521621E+03 energy without entropy= -0.669372521621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9502365E-03 (-0.1027409E-02) number of electron 559.9999925 magnetization augmentation part 34.7436602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.1862 0.9542 0.9542 free energy = -0.669371571384E+03 energy without entropy= -0.669371571384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2848307E-04 (-0.1900867E-03) number of electron 559.9999925 magnetization augmentation part 34.7444613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.5129 1.0146 1.0146 0.8162 free energy = -0.669371542901E+03 energy without entropy= -0.669371542901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5018876E-04 (-0.3693561E-04) number of electron 559.9999925 magnetization augmentation part 34.7444613 magnetization free energy = -0.669371593090E+03 energy without entropy= -0.669371593090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7413 2 -39.1425 3 -38.4072 4 -38.5479 5 -38.7413 6 -39.1425 7 -38.5479 8 -38.4072 9 -42.3915 10 -42.3582 11 -43.6585 12 -43.3325 13 -43.7132 14 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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 105088.86335104565.95969************ -412.96041 57.75278 776.30643 Hartree114215.14452113815.11982************ -256.30573 -20.94321 531.31873 E(xc) -2505.76071 -2507.28074 -2507.07400 -0.00235 -0.24470 2.67456 Local ************************213664.08362 651.02222 -35.72024 -1251.12186 n-local -671.27449 -677.56412 -680.26497 -2.56544 5.24720 -2.19268 augment 153.26430 157.05465 164.36699 1.19693 -0.85960 -2.53639 Kinetic 10169.15229 10242.85959 10295.88505 26.75278 -2.87569 -55.49515 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.94076 -10.63326 -7.90017 -0.34793 0.08814 0.65411 ------------------------------------------------------------------------------------- Total -0.87719 3.44241 -4.71487 6.79008 2.44468 -0.39226 in kB -0.39637 1.55548 -2.13045 3.06815 1.10465 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0.56487 -0.092957 0.086906 -0.112514 7.77317 9.24078 0.44929 -0.139311 -0.042258 -0.066962 1.00906 1.78086 0.63674 0.133427 0.112350 0.002071 0.17867 13.01026 1.33469 -0.097009 0.008856 -0.009375 2.58198 1.70660 0.65884 -0.202546 0.090310 -0.067663 1.69998 13.16779 1.25734 0.124059 0.132631 -0.039394 7.95043 1.87921 3.81183 0.064509 -0.051609 -0.049060 7.47038 14.10885 4.12366 -0.015856 0.039661 -0.020948 7.20575 3.03364 3.09269 -0.022324 0.051737 -0.077136 7.04276 12.99733 3.11135 -0.066829 0.014954 -0.128879 5.76691 0.00896 6.64546 0.085783 0.033407 0.069821 4.27647 0.12841 7.02874 0.008761 -0.032995 -0.015243 ----------------------------------------------------------------------------------- total drift: 0.000033 0.000043 0.000030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0171700882 eV energy without entropy= -679.0171700882 energy(sigma->0) = -679.01717009 d Force = 0.8599110E-02[-0.113E-01, 0.285E-01] d Energy = 0.9072073E-02-0.473E-03 d Force = 0.2501548E+02[ 0.253E+02, 0.248E+02] d Ewald = 0.2501554E+02-0.670E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1874058E-02 (-0.1936522E+00) number of electron 559.9999929 magnetization augmentation part 34.7464570 magnetization free energy = -0.669369668843E+03 energy without entropy= -0.669369668843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3629096E-02 (-0.4031113E-02) number of electron 559.9999929 magnetization augmentation part 34.7468098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 free energy = -0.669373297939E+03 energy without entropy= -0.669373297939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2606884E-03 (-0.7802940E-04) number of electron 559.9999929 magnetization augmentation part 34.7465747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 1.0276 1.9636 free energy = -0.669373037251E+03 energy without entropy= -0.669373037251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2280726E-04 (-0.8316009E-04) number of electron 559.9999929 magnetization augmentation part 34.7465747 magnetization free energy = -0.669373014444E+03 energy without entropy= -0.669373014444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7425 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0187245825 eV energy without entropy= -679.0187245825 energy(sigma->0) = -679.01872458 d Force = 0.1010046E-02[-0.121E-02, 0.323E-02] d Energy = 0.1554494E-02-0.544E-03 d Force =-0.7167997E+01[-0.715E+01,-0.719E+01] d Ewald =-0.7168001E+01 0.408E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1240609E-01 (-0.1336423E+00) number of electron 559.9999928 magnetization augmentation part 34.7502209 magnetization free energy = -0.669385443341E+03 energy without entropy= -0.669385443341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2469256E-02 (-0.2927162E-02) number of electron 559.9999928 magnetization augmentation part 34.7497574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.669387912597E+03 energy without entropy= -0.669387912597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2156896E-03 (-0.7253832E-04) number of electron 559.9999928 magnetization augmentation part 34.7498339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 1.0989 1.5732 free energy = -0.669387696908E+03 energy without entropy= -0.669387696908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6549382E-04 (-0.4013527E-04) number of electron 559.9999928 magnetization augmentation part 34.7498339 magnetization free energy = -0.669387631414E+03 energy without entropy= -0.669387631414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7408 2 -39.1436 3 -38.4069 4 -38.5504 5 -38.7408 6 -39.1436 7 -38.5504 8 -38.4069 9 -42.3919 10 -42.3705 11 -43.6608 12 -43.3322 13 -43.7193 14 -43.7193 15 -43.3322 16 -43.6608 17 -97.8586 18 -98.1495 19 -98.2773 20 -98.8613 21 -98.1495 22 -97.8587 23 -98.8613 24 -98.2773 25 -97.6108 26 -96.9605 27 -97.4068 28 -96.6058 29 -97.6108 30 -96.9605 31 -96.6058 32 -97.4068 33 -77.5605 34 -78.6927 35 -77.8071 36 -77.7368 37 -77.2066 38 -77.8179 39 -77.3990 40 -77.5264 41 -78.0876 42 -78.5544 43 -78.3142 44 -78.4749 45 -77.6389 46 -77.9595 47 -77.7127 48 -78.2277 49 -79.4050 50 -79.8848 51 -78.3073 52 -78.5652 53 -78.3646 54 -78.2076 55 -77.8534 56 -79.1056 57 -78.6224 58 -78.8667 59 -77.8236 60 -78.6927 61 -77.5605 62 -77.7368 63 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0.00000 301 3.2310 0.00000 302 3.2427 0.00000 303 3.2688 0.00000 304 3.3032 0.00000 305 3.3117 0.00000 306 3.3888 0.00000 307 3.4189 0.00000 308 3.4237 0.00000 309 3.4594 0.00000 310 3.5204 0.00000 311 3.5270 0.00000 312 3.5605 0.00000 313 3.5860 0.00000 314 3.6225 0.00000 315 3.6682 0.00000 316 3.7482 0.00000 317 3.7695 0.00000 318 3.8124 0.00000 319 3.8383 0.00000 320 3.8663 0.00000 321 3.9080 0.00000 322 3.9588 0.00000 323 3.9687 0.00000 324 4.0364 0.00000 325 4.0613 0.00000 326 4.0721 0.00000 327 4.0976 0.00000 328 4.1314 0.00000 329 4.1558 0.00000 330 4.1643 0.00000 331 4.1925 0.00000 332 4.2625 0.00000 333 4.2834 0.00000 334 4.2992 0.00000 335 4.3111 0.00000 336 4.3262 0.00000 337 4.3296 0.00000 338 4.3709 0.00000 339 4.4378 0.00000 340 4.4809 0.00000 341 4.4911 0.00000 342 4.4919 0.00000 343 4.5025 0.00000 344 4.5561 0.00000 345 4.5728 0.00000 346 4.6101 0.00000 347 4.6345 0.00000 348 4.6428 0.00000 349 4.6921 0.00000 350 4.7118 0.00000 351 4.7222 0.00000 352 4.7357 0.00000 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-0.023069 -0.023404 ----------------------------------------------------------------------------------- total drift: 0.000033 0.000040 0.000054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0332033444 eV energy without entropy= -679.0332033444 energy(sigma->0) = -679.03320334 d Force = 0.1458439E-01[ 0.118E-01, 0.174E-01] d Energy = 0.1447876E-01 0.106E-03 d Force =-0.8835314E+00[-0.871E+00,-0.896E+00] d Ewald =-0.8835368E+00 0.537E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014479 1 .order -0.014584 -0.017403 -0.011765 (g-gl).g = 0.639E-01 g.g = 0.968E-01 gl.gl = 0.129E+00 g(Force) = 0.968E-01 g(Stress)= 0.000E+00 ortho = 0.102E-01 gamma = 0.49697 trial = 0.17090 opt step = 0.52755 (harmonic = 0.52755) maximal distance =0.01831296 next E = -679.045586 (d E = -0.02686) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5927120E-02 (-0.5841574E+00) number of electron 559.9999937 magnetization augmentation part 34.7574380 magnetization free energy = -0.669393624028E+03 energy without entropy= -0.669393624028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1082180E-01 (-0.1301724E-01) number of electron 559.9999937 magnetization augmentation part 34.7568930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.669404445826E+03 energy without entropy= -0.669404445826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9461206E-03 (-0.3291806E-03) number of electron 559.9999937 magnetization augmentation part 34.7567426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 1.0751 1.6183 free energy = -0.669403499705E+03 energy without entropy= -0.669403499705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2767116E-03 (-0.1865194E-03) number of electron 559.9999937 magnetization augmentation part 34.7567280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.1189 0.9688 0.9688 free energy = -0.669403222993E+03 energy without entropy= -0.669403222993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5307447E-05 (-0.3361321E-04) number of electron 559.9999937 magnetization augmentation part 34.7567280 magnetization free energy = -0.669403217686E+03 energy without entropy= -0.669403217686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7362 2 -39.1429 3 -38.4086 4 -38.5569 5 -38.7362 6 -39.1429 7 -38.5569 8 -38.4086 9 -42.3853 10 -42.3935 11 -43.6701 12 -43.3338 13 -43.7234 14 -43.7234 15 -43.3338 16 -43.6701 17 -97.8485 18 -98.1559 19 -98.2834 20 -98.8624 21 -98.1559 22 -97.8485 23 -98.8624 24 -98.2834 25 -97.6131 26 -96.9562 27 -97.4064 28 -96.6057 29 -97.6131 30 -96.9562 31 -96.6057 32 -97.4064 33 -77.5468 34 -78.7064 35 -77.8041 36 -77.7658 37 -77.1955 38 -77.8184 39 -77.3863 40 -77.5077 41 -78.1066 42 -78.5189 43 -78.3191 44 -78.5120 45 -77.6306 46 -77.9763 47 -77.7260 48 -78.2187 49 -79.4039 50 -79.8948 51 -78.3069 52 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-0.115831 -0.031488 7.20575 3.03619 3.09133 0.028888 0.029597 -0.001714 7.04231 12.99699 3.10776 0.076003 0.031966 0.099800 5.77077 0.01101 6.65268 0.044978 0.015606 0.110329 4.27655 0.12633 7.02591 -0.014615 -0.013690 -0.022523 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000027 0.000103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0484447590 eV energy without entropy= -679.0484447590 energy(sigma->0) = -679.04844476 d Force = 0.1481290E-01[ 0.507E-02, 0.246E-01] d Energy = 0.1524141E-01-0.429E-03 d Force =-0.1763922E+01[-0.171E+01,-0.182E+01] d Ewald =-0.1763951E+01 0.294E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1604838E-01 (-0.2109845E+00) number of electron 559.9999943 magnetization augmentation part 34.7593650 magnetization free energy = -0.669419271378E+03 energy without entropy= -0.669419271378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4253259E-02 (-0.5034045E-02) number of electron 559.9999943 magnetization augmentation part 34.7587716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 1.0362 free energy = -0.669423524637E+03 energy without entropy= -0.669423524637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3961168E-03 (-0.1244830E-03) number of electron 559.9999943 magnetization augmentation part 34.7589925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 1.0398 1.9174 free energy = -0.669423128520E+03 energy without entropy= -0.669423128520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5492660E-04 (-0.9627256E-04) number of electron 559.9999943 magnetization augmentation part 34.7589925 magnetization free energy = -0.669423073593E+03 energy without entropy= -0.669423073593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7361 2 -39.1465 3 -38.4088 4 -38.5617 5 -38.7361 6 -39.1465 7 -38.5617 8 -38.4088 9 -42.3893 10 -42.4019 11 -43.6633 12 -43.3338 13 -43.7246 14 -43.7246 15 -43.3338 16 -43.6633 17 -97.8509 18 -98.1600 19 -98.2802 20 -98.8698 21 -98.1600 22 -97.8510 23 -98.8698 24 -98.2802 25 -97.6081 26 -96.9608 27 -97.4095 28 -96.6082 29 -97.6081 30 -96.9608 31 -96.6082 32 -97.4095 33 -77.5592 34 -78.7028 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1.39723 1.70576 0.057312 0.031219 -0.001304 4.68021 14.86118 1.50232 -0.005702 -0.044755 0.053942 5.95770 2.58614 1.82247 0.124951 -0.061761 0.002818 6.03560 12.86644 1.66367 -0.081420 -0.017852 0.004295 9.12493 5.31878 3.42001 -0.064706 0.037870 -0.041168 9.38344 10.51587 3.56205 0.013011 -0.035531 0.046620 4.25937 2.93160 3.57325 -0.004892 0.059754 -0.010523 4.37160 13.37781 3.40857 0.064081 0.044778 -0.021271 7.50395 -0.36027 1.10792 0.010288 -0.019561 -0.049433 6.02464 2.22835 10.43750 0.021296 0.085370 0.071173 1.09783 3.04116 4.25185 -0.056534 0.136918 0.019993 0.85417 13.17195 4.10990 -0.006067 -0.017365 -0.030890 5.97502 6.97709 0.19913 -0.065959 0.012380 0.040524 6.83760 9.49136 0.17327 -0.074193 0.049376 0.061602 1.81122 2.21264 0.27161 -0.010255 0.118165 -0.127962 0.89645 13.66065 1.52521 0.023733 -0.071904 0.060845 7.72796 2.82684 3.90300 -0.041127 -0.039061 -0.012101 7.55374 13.14624 3.94462 -0.059350 0.043343 -0.081834 5.11319 -0.31836 7.29418 -0.001932 0.010575 0.003233 0.04516 8.16443 8.37329 -0.015821 -0.016341 -0.014016 0.94062 9.36187 8.92224 0.016592 0.027691 0.023683 2.11335 6.56660 0.07379 -0.028043 0.017328 0.030580 2.95312 6.10356 -1.19547 0.065695 -0.075666 0.039908 6.88153 10.51470 5.24643 0.005973 0.006781 0.011426 6.74091 5.41404 5.00267 -0.042158 0.071219 -0.041840 7.47930 10.61095 6.81822 -0.007098 -0.050010 0.031757 7.55905 5.71609 6.33681 0.003052 0.070859 0.018549 2.05300 15.47662 9.78758 -0.053781 0.000089 0.029338 3.09069 1.25122 9.07503 -0.065615 0.012461 -0.095769 0.63307 14.84438 9.51016 -0.018993 0.070059 0.033515 1.60217 1.45616 9.40136 -0.062675 -0.002144 0.026494 8.22068 11.07279 8.62294 0.043027 -0.006549 0.021670 7.39001 6.24263 9.32164 0.037842 -0.009358 -0.075857 6.69367 10.91243 8.70575 -0.102052 -0.096756 0.042900 5.82471 6.32040 9.30686 -0.018355 0.060100 -0.045367 0.93093 9.97477 5.83728 -0.008663 0.086897 0.023845 0.44542 6.14952 6.15621 -0.045737 -0.040096 0.045837 1.35826 11.08634 6.85312 -0.062644 -0.024694 -0.083476 1.19540 4.99008 6.86977 -0.028027 -0.021475 0.003866 2.62851 8.01558 3.30297 -0.046658 -0.019516 -0.105700 4.12516 7.90268 2.93663 0.011377 0.009759 0.023507 8.35644 -0.13663 1.58744 0.015821 0.016341 0.014016 7.46098 -1.33407 1.03848 -0.016592 -0.027691 -0.023683 6.28825 1.46120 9.88693 0.028043 -0.017328 -0.030580 5.44848 1.92424 11.15620 -0.065695 0.075666 -0.039908 1.66069 2.61376 4.95805 0.042158 -0.071219 0.041840 1.52007 13.56870 4.71429 -0.005973 -0.006781 -0.011426 0.84255 2.31171 3.62391 -0.003052 -0.070859 -0.018549 0.92230 13.47245 3.14250 0.007098 0.050010 -0.031757 5.31091 6.77658 0.88570 0.065615 -0.012461 0.095769 6.34861 8.60678 0.17315 0.053781 -0.000089 -0.029338 6.79943 6.57164 0.55937 0.062675 0.002144 -0.026494 7.76853 9.23902 0.45056 0.018993 -0.070059 -0.033515 1.01159 1.78517 0.63908 -0.037842 0.009358 0.075857 0.18092 13.01061 1.33778 -0.043027 0.006549 -0.021670 2.57690 1.70740 0.65386 0.018355 -0.060100 0.045367 1.70793 13.17097 1.25497 0.102052 0.096756 -0.042900 7.95618 1.87828 3.80452 0.045737 0.040096 -0.045837 7.47067 14.10863 4.12344 0.008663 -0.086897 -0.023845 7.20620 3.03772 3.09096 0.028027 0.021475 -0.003866 7.04334 12.99706 3.10760 0.062644 0.024694 0.083476 5.77309 0.01222 6.65776 0.046658 0.019516 0.105700 4.27644 0.12512 7.02410 -0.011377 -0.009759 -0.023507 ----------------------------------------------------------------------------------- total drift: -0.000034 0.000020 0.000127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0679535700 eV energy without entropy= -679.0679535700 energy(sigma->0) = -679.06795357 d Force = 0.1907042E-01[ 0.154E-01, 0.227E-01] d Energy = 0.1950881E-01-0.438E-03 d Force = 0.3299075E+01[ 0.331E+01, 0.328E+01] d Ewald = 0.3299045E+01 0.295E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019509 1 .order -0.019070 -0.022719 -0.015421 (g-gl).g = 0.690E-01 g.g = 0.836E-01 gl.gl = 0.968E-01 g(Force) = 0.836E-01 g(Stress)= 0.000E+00 ortho = 0.142E-01 gamma = 0.71347 trial = 0.24223 opt step = 0.52872 (harmonic = 0.75410) maximal distance =0.01451787 next E = -679.077798 (d E = -0.02935) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1022404E-01 (-0.2965016E+00) number of electron 559.9999947 magnetization augmentation part 34.7619217 magnetization free energy = -0.669433352564E+03 energy without entropy= -0.669433352564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5932770E-02 (-0.7159224E-02) number of electron 559.9999947 magnetization augmentation part 34.7613192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 1.0406 free energy = -0.669439285335E+03 energy without entropy= -0.669439285335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5854612E-03 (-0.1846186E-03) number of electron 559.9999947 magnetization augmentation part 34.7615413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 1.0331 1.9210 free energy = -0.669438699873E+03 energy without entropy= -0.669438699873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8854195E-04 (-0.1450214E-03) number of electron 559.9999947 magnetization augmentation part 34.7616550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.1153 0.9407 0.9407 free energy = -0.669438611331E+03 energy without entropy= -0.669438611331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4015856E-05 (-0.2275072E-04) number of electron 559.9999947 magnetization augmentation part 34.7616550 magnetization free energy = -0.669438615347E+03 energy without entropy= -0.669438615347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7381 2 -39.1519 3 -38.4093 4 -38.5671 5 -38.7381 6 -39.1519 7 -38.5671 8 -38.4093 9 -42.3968 10 -42.4094 11 -43.6526 12 -43.3352 13 -43.7246 14 -43.7246 15 -43.3352 16 -43.6526 17 -97.8533 18 -98.1665 19 -98.2815 20 -98.8753 21 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-42.5520 105 -42.0418 106 -42.2576 107 -42.0082 108 -41.5168 109 -42.2640 110 -43.1269 111 -43.2239 112 -43.7609 113 -41.8840 114 -42.1542 115 -41.9574 116 -41.1939 117 -42.0558 118 -41.3332 119 -41.6087 120 -41.6214 121 -42.7218 122 -41.5042 123 -42.3423 124 -41.3357 125 -42.5520 126 -42.3573 127 -42.2575 128 -42.0419 129 -42.0082 130 -41.5169 E-fermi : -3.4809 XC(G=0): -4.1586 alpha+bet : -3.3226 Fermi energy: -3.4809119718 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8784 2.00000 2 -31.8784 2.00000 3 -31.4698 2.00000 4 -31.4698 2.00000 5 -31.3167 2.00000 6 -31.3105 2.00000 7 -31.1372 2.00000 8 -31.1331 2.00000 9 -27.3062 2.00000 10 -27.3053 2.00000 11 -26.6393 2.00000 12 -26.6390 2.00000 13 -26.5743 2.00000 14 -26.5722 2.00000 15 -26.2887 2.00000 16 -26.2869 2.00000 17 -24.4830 2.00000 18 -24.4829 2.00000 19 -23.9488 2.00000 20 -23.9488 2.00000 21 -23.8022 2.00000 22 -23.8017 2.00000 23 -23.6496 2.00000 24 -23.6004 2.00000 25 -23.3668 2.00000 26 -23.3414 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2.00000 225 -5.5764 2.00000 226 -5.5091 2.00000 227 -5.4898 2.00000 228 -5.4827 2.00000 229 -5.3741 2.00000 230 -5.3591 2.00000 231 -5.2985 2.00000 232 -5.2802 2.00000 233 -5.2775 2.00000 234 -5.2081 2.00000 235 -5.1378 2.00000 236 -5.1274 2.00000 237 -5.0625 2.00000 238 -5.0483 2.00000 239 -5.0089 2.00000 240 -4.9731 2.00000 241 -4.9681 2.00000 242 -4.9603 2.00000 243 -4.9194 2.00000 244 -4.9101 2.00000 245 -4.8906 2.00000 246 -4.8644 2.00000 247 -4.8095 2.00000 248 -4.7927 2.00000 249 -4.7480 2.00000 250 -4.7411 2.00000 251 -4.6401 2.00000 252 -4.6328 2.00000 253 -4.6134 2.00000 254 -4.6087 2.00000 255 -4.5766 2.00000 256 -4.5719 2.00000 257 -4.5160 2.00000 258 -4.4793 2.00000 259 -4.4489 2.00000 260 -4.4360 2.00000 261 -4.3973 2.00000 262 -4.3877 2.00000 263 -4.3392 2.00000 264 -4.3203 2.00000 265 -4.2770 2.00000 266 -4.2692 2.00000 267 -4.2311 2.00000 268 -4.2244 2.00000 269 -4.2017 2.00000 270 -4.1883 2.00000 271 -4.1562 2.00000 272 -4.1167 2.00000 273 -4.1015 2.00000 274 -4.0937 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-0.057475 -0.035599 1.01144 1.78639 0.64096 -0.001046 0.035935 0.050559 0.18170 13.01077 1.33901 -0.014018 0.003481 -0.026788 2.57565 1.70680 0.65242 0.030799 -0.057550 0.041573 1.71192 13.17268 1.25374 0.072379 0.084964 -0.039513 7.95881 1.87852 3.80118 0.044714 0.035966 -0.051626 7.47096 14.10725 4.12315 0.005861 -0.051546 -0.014924 7.20674 3.03953 3.09052 0.027166 0.011149 -0.006684 7.04455 12.99715 3.10742 0.046094 0.016003 0.064662 5.77584 0.01365 6.66377 0.047534 0.023887 0.101220 4.27631 0.12368 7.02196 -0.006872 -0.004923 -0.023702 ----------------------------------------------------------------------------------- total drift: -0.000049 0.000011 0.000155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0830756804 eV energy without entropy= -679.0830756804 energy(sigma->0) = -679.08307568 d Force = 0.1454511E-01[ 0.109E-01, 0.182E-01] d Energy = 0.1512211E-01-0.577E-03 d Force = 0.3939827E+01[ 0.396E+01, 0.392E+01] d Ewald = 0.3939784E+01 0.431E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1620349E-01 (-0.1179190E+01) number of electron 559.9999935 magnetization augmentation part 34.7667862 magnetization free energy = -0.669422407840E+03 energy without entropy= -0.669422407840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2395576E-01 (-0.2833079E-01) number of electron 559.9999935 magnetization augmentation part 34.7665473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.669446363602E+03 energy without entropy= -0.669446363602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2292469E-02 (-0.7333657E-03) number of electron 559.9999935 magnetization augmentation part 34.7659476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 1.0482 1.8747 free energy = -0.669444071133E+03 energy without entropy= -0.669444071133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4809570E-03 (-0.5442581E-03) number of electron 559.9999935 magnetization augmentation part 34.7659813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.1084 0.9373 0.9373 free energy = -0.669443590176E+03 energy without entropy= -0.669443590176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1574060E-04 (-0.8511718E-04) number of electron 559.9999935 magnetization augmentation part 34.7659813 magnetization free energy = -0.669443574436E+03 energy without entropy= -0.669443574436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7412 2 -39.1615 3 -38.4106 4 -38.5759 5 -38.7412 6 -39.1615 7 -38.5759 8 -38.4106 9 -42.4114 10 -42.4221 11 -43.6313 12 -43.3384 13 -43.7240 14 -43.7240 15 -43.3384 16 -43.6313 17 -97.8602 18 -98.1772 19 -98.2805 20 -98.8858 21 -98.1772 22 -97.8602 23 -98.8858 24 -98.2805 25 -97.5902 26 -96.9749 27 -97.4223 28 -96.6162 29 -97.5902 30 -96.9749 31 -96.6162 32 -97.4223 33 -77.6149 34 -78.6895 35 -77.8141 36 -77.7495 37 -77.1451 38 -77.8644 39 -77.4435 40 -77.6025 41 -78.1109 42 -78.6107 43 -78.3210 44 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14.10449 4.12256 0.000947 0.018497 0.002688 7.20781 3.04314 3.08965 0.025756 -0.009507 -0.011464 7.04697 12.99733 3.10705 0.014866 -0.000595 0.026840 5.78133 0.01651 6.67578 0.046509 0.031787 0.093040 4.27604 0.12082 7.01768 0.005092 0.003596 -0.024189 ----------------------------------------------------------------------------------- total drift: -0.000062 0.000003 0.000186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0871654552 eV energy without entropy= -679.0871654552 energy(sigma->0) = -679.08716546 d Force = 0.4442163E-02[-0.128E-01, 0.217E-01] d Energy = 0.4089775E-02 0.352E-03 d Force = 0.8005323E+01[ 0.809E+01, 0.792E+01] d Ewald = 0.8005020E+01 0.303E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5292593E-03 (-0.1629484E+00) number of electron 559.9999942 magnetization augmentation part 34.7642105 magnetization free energy = -0.669443060917E+03 energy without entropy= -0.669443060917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3217689E-02 (-0.3775744E-02) number of electron 559.9999942 magnetization augmentation part 34.7650733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.669446278606E+03 energy without entropy= -0.669446278606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2361931E-03 (-0.1100008E-03) number of electron 559.9999942 magnetization augmentation part 34.7643718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0899 1.7948 free energy = -0.669446042413E+03 energy without entropy= -0.669446042413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1075461E-04 (-0.7431491E-04) number of electron 559.9999942 magnetization augmentation part 34.7643718 magnetization free energy = -0.669446031658E+03 energy without entropy= -0.669446031658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7436 2 -39.1611 3 -38.4109 4 -38.5760 5 -38.7436 6 -39.1611 7 -38.5760 8 -38.4109 9 -42.4096 10 -42.4209 11 -43.6380 12 -43.3392 13 -43.7252 14 -43.7252 15 -43.3392 16 -43.6380 17 -97.8582 18 -98.1767 19 -98.2873 20 -98.8822 21 -98.1767 22 -97.8582 23 -98.8822 24 -98.2873 25 -97.5966 26 -96.9732 27 -97.4213 28 -96.6171 29 -97.5966 30 -96.9732 31 -96.6171 32 -97.4213 33 -77.6075 34 -78.6974 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117 -42.0474 118 -41.3587 119 -41.6130 120 -41.6346 121 -42.7100 122 -41.4996 123 -42.3637 124 -41.3332 125 -42.5507 126 -42.3767 127 -42.2542 128 -42.0620 129 -42.0093 130 -41.5148 E-fermi : -3.4804 XC(G=0): -4.1545 alpha+bet : -3.3226 Fermi energy: -3.4803787816 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8876 2.00000 2 -31.8876 2.00000 3 -31.4755 2.00000 4 -31.4755 2.00000 5 -31.3253 2.00000 6 -31.3191 2.00000 7 -31.1387 2.00000 8 -31.1346 2.00000 9 -27.3044 2.00000 10 -27.3036 2.00000 11 -26.6685 2.00000 12 -26.6681 2.00000 13 -26.5912 2.00000 14 -26.5892 2.00000 15 -26.2831 2.00000 16 -26.2813 2.00000 17 -24.4733 2.00000 18 -24.4733 2.00000 19 -23.9307 2.00000 20 -23.9306 2.00000 21 -23.8092 2.00000 22 -23.8088 2.00000 23 -23.6484 2.00000 24 -23.5968 2.00000 25 -23.3845 2.00000 26 -23.3500 2.00000 27 -23.3395 2.00000 28 -23.3255 2.00000 29 -23.2684 2.00000 30 -23.2422 2.00000 31 -23.1630 2.00000 32 -23.1627 2.00000 33 -23.0937 2.00000 34 -23.0903 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0.036011 0.069793 -0.035953 7.96211 1.87882 3.79699 0.043053 0.030956 -0.058967 7.47133 14.10552 4.12278 0.002172 -0.007544 -0.003831 7.20741 3.04180 3.08997 0.026318 -0.001886 -0.010329 7.04607 12.99726 3.10718 0.026346 0.005607 0.041904 5.77929 0.01545 6.67132 0.047360 0.028691 0.096740 4.27614 0.12188 7.01927 0.001586 -0.000057 -0.023216 ----------------------------------------------------------------------------------- total drift: -0.000059 0.000003 0.000191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0899501495 eV energy without entropy= -679.0899501495 energy(sigma->0) = -679.08995015 d Force = 0.2038006E-02[-0.683E-03, 0.476E-02] d Energy = 0.2784694E-02-0.747E-03 d Force =-0.2992100E+01[-0.298E+01,-0.300E+01] d Ewald =-0.2992087E+01-0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8913749E-02 (-0.1071855E+00) number of electron 559.9999936 magnetization augmentation part 34.7625348 magnetization free energy = -0.669454956162E+03 energy without entropy= -0.669454956162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1981556E-02 (-0.2335441E-02) number of electron 559.9999936 magnetization augmentation part 34.7629196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.0151 free energy = -0.669456937718E+03 energy without entropy= -0.669456937718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1789757E-03 (-0.5408285E-04) number of electron 559.9999936 magnetization augmentation part 34.7628453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 1.0550 1.7060 free energy = -0.669456758742E+03 energy without entropy= -0.669456758742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4676772E-04 (-0.3444136E-04) number of electron 559.9999936 magnetization augmentation part 34.7628453 magnetization free energy = -0.669456711974E+03 energy without entropy= -0.669456711974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7411 2 -39.1642 3 -38.4146 4 -38.5783 5 -38.7411 6 -39.1642 7 -38.5783 8 -38.4146 9 -42.4112 10 -42.4258 11 -43.6379 12 -43.3382 13 -43.7258 14 -43.7258 15 -43.3382 16 -43.6379 17 -97.8596 18 -98.1802 19 -98.2865 20 -98.8869 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105088.35792104550.02314************ -427.89198 74.13670 750.70591 Hartree114197.94302113792.53048************ -265.97960 -12.46521 513.08571 E(xc) -2506.02454 -2507.69294 -2507.45429 0.01514 -0.19183 2.60354 Local ************************213625.39481 676.45931 -58.40279 -1208.62543 n-local -672.12540 -677.74189 -681.12324 -2.82821 5.41156 -1.97959 augment 153.00036 157.21860 164.77822 1.05932 -1.04695 -2.38780 Kinetic 10165.37825 10245.33327 10302.57514 25.21486 -6.05250 -53.24181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.96740 -10.63151 -7.88336 -0.34795 0.07792 0.65566 ------------------------------------------------------------------------------------- Total -1.17090 4.53561 -1.53629 5.70089 1.46689 0.81618 in kB -0.52908 2.04945 -0.69418 2.57599 0.66283 0.36880 external pressure = 0.28 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 ----------------------------------------------------------------------------------------------- 0.409E+02 0.215E+01 0.235E+03 -.412E+02 -.199E+01 -.238E+03 0.254E+00 -.177E+00 0.201E+01 0.806E-03 -.422E-02 0.116E-01 -.728E+02 -.648E+01 -.278E+03 0.723E+02 0.623E+01 0.279E+03 0.570E+00 0.284E+00 -.217E+00 0.131E-02 -.169E-02 0.566E-02 0.888E+02 -.733E+02 -.363E+03 -.884E+02 0.733E+02 0.364E+03 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-0.028783 -0.036664 1.01136 1.78892 0.64451 0.044018 0.072248 0.011886 0.18324 13.01105 1.34113 0.037155 -0.000570 -0.036556 2.57354 1.70546 0.64991 0.030669 -0.035273 0.023205 1.71945 13.17613 1.25132 0.028196 0.060667 -0.035787 7.96384 1.87909 3.79477 0.043034 0.028247 -0.061007 7.47151 14.10467 4.12259 0.001655 0.010235 0.000758 7.20784 3.04285 3.08967 0.026154 -0.006713 -0.008876 7.04690 12.99734 3.10725 0.011073 -0.002191 0.015772 5.78111 0.01641 6.67527 0.045556 0.030723 0.094297 4.27607 0.12104 7.01791 0.005962 0.001483 -0.023715 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000003 0.000196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1007033393 eV energy without entropy= -679.1007033393 energy(sigma->0) = -679.10070334 d Force = 0.1081505E-01[ 0.906E-02, 0.126E-01] d Energy = 0.1075319E-01 0.619E-04 d Force = 0.3190632E+01[ 0.321E+01, 0.317E+01] d Ewald = 0.3190639E+01-0.634E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010753 1 .order -0.010815 -0.012575 -0.009055 (g-gl).g = 0.162E+00 g.g = 0.138E+00 gl.gl = 0.836E-01 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho = 0.321E-02 gamma = 1.93917 trial = 0.08714 opt step = 0.31134 (harmonic = 0.31134) maximal distance =0.01799321 next E = -679.112414 (d E = -0.02246) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3983495E-02 (-0.7118834E+00) number of electron 559.9999920 magnetization augmentation part 34.7579493 magnetization free energy = -0.669460742237E+03 energy without entropy= -0.669460742237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1321349E-01 (-0.1604007E-01) number of electron 559.9999920 magnetization augmentation part 34.7595071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 1.0063 free energy = -0.669473955728E+03 energy without entropy= -0.669473955728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1183285E-02 (-0.3897934E-03) number of electron 559.9999920 magnetization augmentation part 34.7588157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 1.0368 1.6988 free energy = -0.669472772443E+03 energy without entropy= -0.669472772443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3312193E-03 (-0.2669948E-03) number of electron 559.9999920 magnetization augmentation part 34.7579288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.0892 0.9823 0.9823 free energy = -0.669472441223E+03 energy without entropy= -0.669472441223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1388080E-04 (-0.4538094E-04) number of electron 559.9999920 magnetization augmentation part 34.7579288 magnetization free energy = -0.669472427342E+03 energy without entropy= -0.669472427342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7340 2 -39.1750 3 -38.4250 4 -38.5874 5 -38.7340 6 -39.1750 7 -38.5874 8 -38.4250 9 -42.4177 10 -42.4421 11 -43.6371 12 -43.3330 13 -43.7279 14 -43.7279 15 -43.3330 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105087.06348104537.51903************ -433.37159 82.12843 735.99749 Hartree114187.38059113778.27902************ -270.63138 -8.80644 506.89111 E(xc) -2505.93946 -2507.65225 -2507.40724 0.01423 -0.17970 2.58218 Local ************************213605.87016 687.12038 -69.00584 -1189.05869 n-local -671.79485 -677.54034 -681.07362 -2.85915 5.52825 -2.27778 augment 152.89143 157.19748 164.83199 1.03255 -1.11223 -2.34713 Kinetic 10163.36240 10245.13139 10303.71268 24.93330 -7.12460 -52.02366 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97707 -10.63320 -7.88079 -0.34829 0.07671 0.65849 ------------------------------------------------------------------------------------- Total -1.59293 4.01457 -1.43131 5.89005 1.50456 0.42202 in kB -0.71978 1.81402 -0.64675 2.66147 0.67985 0.19069 external pressure = 0.15 kB Pullay 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9.23285 0.45251 0.027123 0.002768 -0.031413 1.01163 1.79152 0.64755 0.042374 0.081852 -0.005401 0.18467 13.01127 1.34263 0.077255 -0.002896 -0.044325 2.57215 1.70397 0.64811 -0.009285 0.014047 -0.012343 1.72589 13.17948 1.24907 0.007983 0.037275 -0.033699 7.96830 1.87979 3.78908 0.042930 0.021995 -0.066821 7.47198 14.10249 4.12210 -0.000843 0.055083 0.013045 7.20894 3.04558 3.08890 0.026388 -0.019391 -0.005041 7.04902 12.99753 3.10742 -0.028407 -0.023317 -0.049536 5.78578 0.01889 6.68543 0.040184 0.034884 0.091269 4.27589 0.11887 7.01441 0.020286 0.004296 -0.021865 ----------------------------------------------------------------------------------- total drift: -0.000082 0.000011 0.000163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1165861175 eV energy without entropy= -679.1165861175 energy(sigma->0) = -679.11658612 d Force = 0.1573827E-01[ 0.818E-02, 0.233E-01] d Energy = 0.1588278E-01-0.145E-03 d Force = 0.8363635E+01[ 0.847E+01, 0.825E+01] d Ewald = 0.8363784E+01-0.149E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6750710E-01 (-0.2838139E+01) number of electron 559.9999912 magnetization augmentation part 34.7473973 magnetization free energy = -0.669404934123E+03 energy without entropy= -0.669404934123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5418904E-01 (-0.6556530E-01) number of electron 559.9999912 magnetization augmentation part 34.7521564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 0.9985 free energy = -0.669459123160E+03 energy without entropy= -0.669459123160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4766235E-02 (-0.1570340E-02) number of electron 559.9999912 magnetization augmentation part 34.7487904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 1.0378 1.7019 free energy = -0.669454356925E+03 energy without entropy= -0.669454356925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1332894E-02 (-0.1095200E-02) number of electron 559.9999912 magnetization augmentation part 34.7463255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.0812 0.9808 0.9808 free energy = -0.669453024031E+03 energy without entropy= -0.669453024031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5872513E-04 (-0.1835332E-03) number of electron 559.9999912 magnetization augmentation part 34.7469925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.3250 1.0844 1.0844 0.8280 free energy = -0.669452965306E+03 energy without entropy= -0.669452965306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8721613E-04 (-0.5397914E-04) number of electron 559.9999912 magnetization augmentation part 34.7469925 magnetization free energy = -0.669453052522E+03 energy without entropy= -0.669453052522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7203 2 -39.1990 3 -38.4467 4 -38.6082 5 -38.7203 6 -39.1990 7 -38.6082 8 -38.4467 9 -42.4317 10 -42.4777 11 -43.6376 12 -43.3220 13 -43.7342 14 -43.7342 15 -43.3220 16 -43.6376 17 -97.8597 18 -98.2165 19 -98.3024 20 -98.9243 21 -98.2165 22 -97.8597 23 -98.9243 24 -98.3024 25 -97.5817 26 -97.0289 27 -97.4226 28 -96.6429 29 -97.5817 30 -97.0289 31 -96.6429 32 -97.4226 33 -77.5498 34 -78.7520 35 -77.8137 36 -77.8903 37 -77.2412 38 -77.9865 39 -77.3689 40 -77.4322 41 -78.1348 42 -78.6682 43 -78.3789 44 -78.5311 45 -77.6142 46 -78.0289 47 -77.7523 48 -78.2150 49 -79.3439 50 -79.8291 51 -78.3262 52 -78.6659 53 -78.3540 54 -78.1350 55 -77.8559 56 -79.1823 57 -78.6977 58 -78.8999 59 -77.8151 60 -78.7520 61 -77.5498 62 -77.8903 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35695 7.94177 3.85029 -0.006693 -0.040585 -0.002380 5.25755 8.20173 6.07209 0.039339 0.010059 0.033716 5.54863 13.09421 6.14744 0.016465 0.023876 0.014485 5.59396 2.77413 5.84662 -0.006656 -0.018304 -0.028281 0.04465 0.08603 6.11043 0.006693 0.040585 0.002380 3.14405 -0.17393 3.88863 -0.039339 -0.010059 -0.033716 2.80764 5.25367 4.11411 0.006656 0.018304 0.028281 2.85297 10.98919 3.81329 -0.016465 -0.023876 -0.014485 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.96000 4.18530 0.76071 0.081144 -0.028466 -0.052980 1.78248 13.08262 8.50582 -0.083355 0.107064 0.051567 5.77981 0.40047 1.84252 0.153631 -0.129347 -0.046657 2.62179 7.62733 8.11821 -0.153631 0.129347 0.046657 6.61912 11.00078 1.45491 0.083355 -0.107064 -0.051567 6.44161 3.84250 9.20001 -0.081144 0.028466 0.052980 8.48670 13.59441 7.90776 0.430354 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0.006805 -0.015531 ----------------------------------------------------------------------------------- total drift: -0.000079 0.000039 0.000059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0974600907 eV energy without entropy= -679.0974600907 energy(sigma->0) = -679.09746009 d Force =-0.1890779E-01[-0.542E-01, 0.164E-01] d Energy =-0.1912603E-01 0.218E-03 d Force = 0.1738716E+02[ 0.178E+02, 0.169E+02] d Ewald = 0.1738877E+02-0.161E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6478814E-02 (-0.1676641E+01) number of electron 559.9999914 magnetization augmentation part 34.7580880 magnetization free energy = -0.669446486493E+03 energy without entropy= -0.669446486493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3097641E-01 (-0.3688906E-01) number of electron 559.9999914 magnetization augmentation part 34.7590525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.669477462900E+03 energy without entropy= -0.669477462900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2609808E-02 (-0.8958348E-03) number of electron 559.9999914 magnetization augmentation part 34.7561185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 1.0522 1.6924 free energy = -0.669474853092E+03 energy without entropy= -0.669474853092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6395367E-03 (-0.5960278E-03) number of electron 559.9999914 magnetization augmentation part 34.7562760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.0699 0.9905 0.9905 free energy = -0.669474213555E+03 energy without entropy= -0.669474213555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2964974E-04 (-0.1026880E-03) number of electron 559.9999914 magnetization augmentation part 34.7561563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.3139 1.0923 1.0923 0.8265 free energy = -0.669474183905E+03 energy without entropy= -0.669474183905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1654420E-04 (-0.2610894E-04) number of electron 559.9999914 magnetization augmentation part 34.7561563 magnetization free energy = -0.669474200450E+03 energy without entropy= -0.669474200450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7335 2 -39.1892 3 -38.4355 4 -38.6013 5 -38.7334 6 -39.1892 7 -38.6013 8 -38.4355 9 -42.4256 10 -42.4609 11 -43.6431 12 -43.3301 13 -43.7378 14 -43.7378 15 -43.3301 16 -43.6431 17 -97.8600 18 -98.2015 19 -98.3012 20 -98.9134 21 -98.2015 22 -97.8600 23 -98.9134 24 -98.3012 25 -97.5952 26 -97.0113 27 -97.4254 28 -96.6358 29 -97.5952 30 -97.0113 31 -96.6358 32 -97.4254 33 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1.24802 -0.001574 0.025927 -0.032855 7.97036 1.88011 3.78643 0.042465 0.019194 -0.069427 7.47220 14.10149 4.12188 -0.001706 0.075725 0.019215 7.20945 3.04684 3.08854 0.026643 -0.024868 -0.003679 7.05001 12.99762 3.10750 -0.046223 -0.033411 -0.080126 5.78795 0.02004 6.69015 0.037083 0.036337 0.091895 4.27580 0.11786 7.01279 0.028800 0.004244 -0.019955 ----------------------------------------------------------------------------------- total drift: -0.000092 0.000022 0.000094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1184270387 eV energy without entropy= -679.1184270387 energy(sigma->0) = -679.11842704 d Force = 0.2074668E-01[-0.115E-03, 0.416E-01] d Energy = 0.2096695E-01-0.220E-03 d Force =-0.1343352E+02[-0.132E+02,-0.137E+02] d Ewald =-0.1343428E+02 0.758E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9252054E-02 (-0.7790943E-01) number of electron 559.9999912 magnetization augmentation part 34.7540571 magnetization free energy = -0.669483435959E+03 energy without entropy= -0.669483435959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1554833E-02 (-0.1833640E-02) number of electron 559.9999912 magnetization augmentation part 34.7547454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 1.0456 free energy = -0.669484990792E+03 energy without entropy= -0.669484990792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1349373E-03 (-0.4845428E-04) number of electron 559.9999912 magnetization augmentation part 34.7543094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 1.0652 1.7996 free energy = -0.669484855855E+03 energy without entropy= -0.669484855855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2592458E-04 (-0.2627749E-04) number of electron 559.9999912 magnetization augmentation part 34.7543094 magnetization free energy = -0.669484829931E+03 energy without entropy= -0.669484829931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7336 2 -39.1861 3 -38.4331 4 -38.5993 5 -38.7336 6 -39.1861 7 -38.5993 8 -38.4331 9 -42.4198 10 -42.4578 11 -43.6398 12 -43.3283 13 -43.7320 14 -43.7320 15 -43.3283 16 -43.6398 17 -97.8564 18 -98.2058 19 -98.3058 20 -98.9091 21 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1.53299 0.006954 0.036596 0.043113 7.73034 2.82390 3.89800 -0.009709 0.029859 0.029386 7.54489 13.14013 3.94862 0.054984 -0.026885 0.025364 5.11113 -0.31338 7.30749 -0.013236 -0.019486 0.029146 0.04523 8.16266 8.37722 0.075601 0.060583 0.026868 0.94937 9.36617 8.92726 -0.032293 -0.035728 -0.002129 2.10548 6.54569 0.06860 0.003453 -0.070538 -0.075736 2.97053 6.06892 -1.18135 0.025336 -0.079104 0.089677 6.87632 10.50971 5.25260 0.016601 0.032277 -0.025572 6.73674 5.42601 5.00425 -0.004493 -0.005491 -0.030207 7.46872 10.61855 6.82063 0.005841 -0.054174 0.077157 7.55971 5.72157 6.33225 0.009656 -0.007343 -0.004158 2.05051 15.47362 9.78470 0.060513 0.038570 0.029553 3.06096 1.25732 9.02853 -0.076785 -0.002205 -0.106686 0.63924 14.85224 9.50809 -0.026024 -0.026444 0.028509 1.58354 1.45297 9.41427 0.010608 -0.015402 0.021507 8.21515 11.07200 8.61731 -0.095355 0.012453 0.050299 7.38945 6.23366 9.31094 0.003025 -0.060097 -0.004733 6.67078 10.90117 8.71363 0.011745 -0.024146 0.027897 5.83073 6.32471 9.31421 0.016984 -0.032939 0.023330 0.92927 9.98201 5.83885 -0.001535 -0.047033 -0.016325 0.42958 6.14734 6.17653 -0.041637 -0.030367 0.065720 1.35129 11.08596 6.85376 0.033193 0.033286 0.057833 1.19162 4.98032 6.87245 -0.029851 0.024243 -0.001783 2.61196 8.00675 3.26683 -0.029706 -0.034040 -0.097461 4.12564 7.91057 2.94914 -0.030019 -0.005741 0.020266 8.35637 -0.13486 1.58350 -0.075601 -0.060583 -0.026868 7.45223 -1.33837 1.03347 0.032293 0.035728 0.002129 6.29613 1.48211 9.89212 -0.003453 0.070538 0.075736 5.43107 1.95888 11.14208 -0.025336 0.079104 -0.089677 1.66486 2.60179 4.95648 0.004493 0.005491 0.030207 1.52528 13.57369 4.70812 -0.016601 -0.032277 0.025572 0.84189 2.30623 3.62847 -0.009656 0.007343 0.004158 0.93288 13.46485 3.14009 -0.005841 0.054174 -0.077157 5.34064 6.77048 0.93219 0.076785 0.002205 0.106686 6.35110 8.60978 0.17603 -0.060513 -0.038570 -0.029553 6.81806 6.57483 0.54645 -0.010608 0.015402 -0.021507 7.76236 9.23116 0.45264 0.026024 0.026444 -0.028509 1.01215 1.79414 0.64979 -0.003025 0.060097 0.004733 0.18645 13.01140 1.34342 0.095355 -0.012453 -0.050299 2.57087 1.70309 0.64652 -0.016984 0.032939 -0.023330 1.73082 13.18223 1.24710 -0.011745 0.024146 -0.027897 7.97202 1.88046 3.78420 0.041637 0.030367 -0.065720 7.47233 14.10139 4.12187 0.001535 0.047033 0.016325 7.20998 3.04748 3.08828 0.029851 -0.024243 0.001783 7.05031 12.99744 3.10696 -0.033193 -0.033286 -0.057833 5.78964 0.02105 6.69390 0.029706 0.034040 0.097461 4.27596 0.11723 7.01159 0.030019 0.005741 -0.020266 ----------------------------------------------------------------------------------- total drift: -0.000091 0.000026 0.000089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1292735904 eV energy without entropy= -679.1292735904 energy(sigma->0) = -679.12927359 d Force = 0.1069331E-01[ 0.917E-02, 0.122E-01] d Energy = 0.1084655E-01-0.153E-03 d Force = 0.1616198E+01[ 0.162E+01, 0.161E+01] d Ewald = 0.1616194E+01 0.359E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010847 1 .order -0.010693 -0.012219 -0.009167 (g-gl).g = 0.613E-01 g.g = 0.798E-01 gl.gl = 0.138E+00 g(Force) = 0.798E-01 g(Stress)= 0.000E+00 ortho = 0.335E-03 gamma = 0.44361 trial = 0.15278 opt step = 0.61111 (harmonic = 0.61163) maximal distance =0.01893111 next E = -679.142887 (d E = -0.02446) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2410855E-02 (-0.7021266E+00) number of electron 559.9999912 magnetization augmentation part 34.7485452 magnetization free energy = -0.669487266710E+03 energy without entropy= -0.669487266710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1408593E-01 (-0.1680154E-01) number of electron 559.9999912 magnetization augmentation part 34.7509641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 1.0448 free energy = -0.669501352642E+03 energy without entropy= -0.669501352642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1298760E-02 (-0.4409164E-03) number of electron 559.9999912 magnetization augmentation part 34.7490072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 1.0600 1.8128 free energy = -0.669500053882E+03 energy without entropy= -0.669500053882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3378480E-03 (-0.2362372E-03) number of electron 559.9999912 magnetization augmentation part 34.7478595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 2.2468 1.0028 1.0028 free energy = -0.669499716034E+03 energy without entropy= -0.669499716034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1469479E-04 (-0.4379715E-04) number of electron 559.9999912 magnetization augmentation part 34.7478595 magnetization free energy = -0.669499701339E+03 energy without entropy= -0.669499701339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7344 2 -39.1806 3 -38.4270 4 -38.5990 5 -38.7344 6 -39.1806 7 -38.5990 8 -38.4270 9 -42.4012 10 -42.4571 11 -43.6340 12 -43.3196 13 -43.7173 14 -43.7173 15 -43.3196 16 -43.6340 17 -97.8447 18 -98.2228 19 -98.3187 20 -98.9025 21 -98.2228 22 -97.8447 23 -98.9025 24 -98.3187 25 -97.5804 26 -97.0171 27 -97.4124 28 -96.6547 29 -97.5804 30 -97.0171 31 -96.6547 32 -97.4124 33 -77.5818 34 -78.7542 35 -77.8112 36 -77.8684 37 -77.1716 38 -77.9120 39 -77.4012 40 -77.5455 41 -78.1244 42 -78.5430 43 -78.3846 44 -78.5742 45 -77.6069 46 -78.0216 47 -77.7514 48 -78.2259 49 -79.3678 50 -79.8344 51 -78.2981 52 -78.6453 53 -78.3600 54 -78.1728 55 -77.8734 56 -79.1676 57 -78.6668 58 -78.9084 59 -77.8093 60 -78.7542 61 -77.5818 62 -77.8684 63 -77.8112 64 -77.9120 65 -77.1716 66 -77.5455 67 -77.4012 68 -78.5430 69 -78.1244 70 -78.5742 71 -78.3846 72 -78.0216 73 -77.6069 74 -78.2259 75 -77.7514 76 -79.3678 77 -79.8344 78 -78.6453 79 -78.2981 80 -78.1729 81 -78.3600 82 -79.1676 83 -77.8735 84 -78.9084 85 -78.6668 86 -77.8093 87 -42.2534 88 -43.0970 89 -43.1873 90 -43.6496 91 -42.2031 92 -41.8459 93 -41.1105 94 -41.9528 95 -41.2907 96 -42.0116 97 -41.5984 98 -41.5865 99 -41.5285 100 -42.7885 101 -41.3355 102 -42.3540 103 -42.3863 104 -42.5578 105 -42.1182 106 -42.2981 107 -42.0021 108 -41.5063 109 -42.2535 110 -43.0970 111 -43.1873 112 -43.6496 113 -41.8460 114 -42.2030 115 -41.9527 116 -41.1105 117 -42.0115 118 -41.2907 119 -41.5865 120 -41.5984 121 -42.7885 122 -41.5286 123 -42.3540 124 -41.3355 125 -42.5578 126 -42.3863 127 -42.2980 128 -42.1183 129 -42.0021 130 -41.5063 E-fermi : -3.4680 XC(G=0): -4.1514 alpha+bet : -3.3226 Fermi energy: -3.4680470234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9071 2.00000 2 -31.9071 2.00000 3 -31.4670 2.00000 4 -31.4670 2.00000 5 -31.3479 2.00000 6 -31.3419 2.00000 7 -31.1544 2.00000 8 -31.1502 2.00000 9 -27.3236 2.00000 10 -27.3228 2.00000 11 -26.6816 2.00000 12 -26.6812 2.00000 13 -26.6291 2.00000 14 -26.6270 2.00000 15 -26.2593 2.00000 16 -26.2575 2.00000 17 -24.4253 2.00000 18 -24.4252 2.00000 19 -23.9110 2.00000 20 -23.9110 2.00000 21 -23.8499 2.00000 22 -23.8494 2.00000 23 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-0.010163 7.76145 9.22939 0.45238 0.027745 0.053139 -0.021804 1.01332 1.79842 0.65224 -0.140688 -0.020726 0.062563 0.18982 13.01146 1.34370 0.099941 -0.032917 -0.054587 2.56899 1.70255 0.64424 0.016451 0.020591 -0.004999 1.73663 13.18584 1.24433 -0.044996 0.020410 -0.010860 7.97700 1.88152 3.77749 0.039059 0.064053 -0.054396 7.47272 14.10109 4.12185 0.010837 -0.038104 0.008979 7.21157 3.04939 3.08749 0.039304 -0.022690 0.018791 7.05121 12.99687 3.10535 0.006145 -0.034197 0.010881 5.79470 0.02410 6.70515 0.006481 0.026748 0.117072 4.27643 0.11536 7.00797 0.036375 0.008398 -0.018708 ----------------------------------------------------------------------------------- total drift: -0.000067 0.000030 0.000050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1447623214 eV energy without entropy= -679.1447623214 energy(sigma->0) = -679.14476232 d Force = 0.1545560E-01[ 0.341E-02, 0.275E-01] d Energy = 0.1548873E-01-0.331E-04 d Force = 0.4952740E+01[ 0.503E+01, 0.487E+01] d Ewald = 0.4952697E+01 0.435E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1243927E-01 (-0.1637883E+00) number of electron 559.9999917 magnetization augmentation part 34.7517163 magnetization free energy = -0.669512155303E+03 energy without entropy= -0.669512155303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2874581E-02 (-0.3604446E-02) number of electron 559.9999917 magnetization augmentation part 34.7518307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.669515029884E+03 energy without entropy= -0.669515029884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2568898E-03 (-0.9955025E-04) number of electron 559.9999917 magnetization augmentation part 34.7511451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.0419 1.6848 free energy = -0.669514772994E+03 energy without entropy= -0.669514772994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5742301E-04 (-0.6712700E-04) number of electron 559.9999917 magnetization augmentation part 34.7511451 magnetization free energy = -0.669514715571E+03 energy without entropy= -0.669514715571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7393 2 -39.1829 3 -38.4254 4 -38.6008 5 -38.7393 6 -39.1829 7 -38.6008 8 -38.4254 9 -42.3989 10 -42.4628 11 -43.6257 12 -43.3139 13 -43.7167 14 -43.7167 15 -43.3139 16 -43.6257 17 -97.8421 18 -98.2303 19 -98.3234 20 -98.9003 21 -98.2303 22 -97.8421 23 -98.9003 24 -98.3234 25 -97.5759 26 -97.0208 27 -97.4128 28 -96.6587 29 -97.5759 30 -97.0208 31 -96.6587 32 -97.4128 33 -77.6025 34 -78.7422 35 -77.8090 36 -77.8600 37 -77.1679 38 -77.9130 39 -77.3998 40 -77.5688 41 -78.1325 42 -78.5518 43 -78.3743 44 -78.5627 45 -77.6095 46 -78.0311 47 -77.7464 48 -78.2334 49 -79.3733 50 -79.8274 51 -78.2938 52 -78.6518 53 -78.3613 54 -78.1745 55 -77.8785 56 -79.1675 57 -78.6636 58 -78.9115 59 -77.8070 60 -78.7422 61 -77.6025 62 -77.8600 63 -77.8090 64 -77.9130 65 -77.1679 66 -77.5688 67 -77.3998 68 -78.5518 69 -78.1325 70 -78.5627 71 -78.3743 72 -78.0311 73 -77.6095 74 -78.2335 75 -77.7464 76 -79.3733 77 -79.8274 78 -78.6518 79 -78.2938 80 -78.1745 81 -78.3613 82 -79.1675 83 -77.8785 84 -78.9115 85 -78.6636 86 -77.8070 87 -42.2609 88 -43.1111 89 -43.1729 90 -43.6698 91 -42.1820 92 -41.8594 93 -41.1084 94 -41.9637 95 -41.2953 96 -42.0095 97 -41.5986 98 -41.5925 99 -41.5314 100 -42.7786 101 -41.3441 102 -42.3629 103 -42.3839 104 -42.5603 105 -42.1085 106 -42.3054 107 -42.0027 108 -41.5050 109 -42.2610 110 -43.1111 111 -43.1728 112 -43.6698 113 -41.8595 114 -42.1820 115 -41.9636 116 -41.1084 117 -42.0095 118 -41.2952 119 -41.5925 120 -41.5986 121 -42.7786 122 -41.5314 123 -42.3629 124 -41.3441 125 -42.5603 126 -42.3839 127 -42.3053 128 -42.1085 129 -42.0027 130 -41.5050 E-fermi : -3.4731 XC(G=0): -4.1546 alpha+bet : -3.3226 Fermi energy: -3.4731258947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9093 2.00000 2 -31.9093 2.00000 3 -31.4718 2.00000 4 -31.4718 2.00000 5 -31.3497 2.00000 6 -31.3437 2.00000 7 -31.1528 2.00000 8 -31.1486 2.00000 9 -27.3265 2.00000 10 -27.3257 2.00000 11 -26.6768 2.00000 12 -26.6764 2.00000 13 -26.6362 2.00000 14 -26.6341 2.00000 15 -26.2639 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0.047493 5.54922 13.09537 6.14786 0.027359 0.023266 0.016003 5.59461 2.77367 5.84567 0.010535 -0.019217 -0.013287 0.04512 0.08795 6.11022 0.006104 0.031473 -0.015778 3.14217 -0.17492 3.88658 -0.035242 -0.006007 -0.047493 2.80699 5.25413 4.11506 -0.010535 0.019217 0.013287 2.85238 10.98803 3.81287 -0.027359 -0.023266 -0.016003 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.96086 4.18395 0.76098 0.060837 -0.013403 -0.020260 1.78057 13.08504 8.50723 -0.078782 0.050138 0.015962 5.78319 0.39596 1.84114 0.053479 -0.062983 -0.017433 2.61841 7.63184 8.11959 -0.053479 0.062983 0.017433 6.62104 10.99836 1.45350 0.078782 -0.050138 -0.015962 6.44074 3.84385 9.19975 -0.060837 0.013403 0.020260 8.49032 13.59713 7.90567 -0.068908 -0.012648 -0.053307 8.50321 2.64888 7.99078 0.001676 -0.090140 -0.030096 3.77949 10.66402 8.00934 0.061405 -0.023278 -0.001391 3.89687 5.27574 7.82161 0.211973 0.208682 -0.041150 9.50022 5.37892 1.96994 -0.001676 0.090140 0.030096 -0.08872 10.48627 2.05506 0.068908 0.012648 0.053307 4.50473 2.75206 2.13912 -0.211973 -0.208682 0.041150 4.62211 13.41938 1.95139 -0.061405 0.023278 0.001391 2.06996 7.99586 5.76121 0.007514 0.010668 -0.017482 8.16667 7.47925 7.14868 -0.002930 -0.006619 -0.019893 2.51489 14.04629 6.47386 0.026722 0.006578 0.033107 2.74579 1.66304 6.42106 0.008170 0.007976 -0.054861 6.33164 0.03194 4.19951 -0.007514 -0.010668 0.017482 0.23493 0.54855 2.81205 0.002930 0.006619 0.019893 5.65581 6.36476 3.53966 -0.008170 -0.007976 0.054861 5.88671 10.03711 3.48687 -0.026722 -0.006578 -0.033107 4.76226 11.42649 8.77136 -0.040290 -0.039962 -0.063471 4.53194 4.18474 8.60962 -0.026940 -0.028917 0.078447 -0.13570 12.54263 8.44714 0.008156 0.028428 -0.023362 8.41593 4.02063 8.60560 0.050617 0.021806 -0.083996 7.13483 13.27724 8.31575 0.003024 -0.013250 0.020306 7.05142 2.16533 8.06710 0.107244 0.025892 -0.076786 8.94696 14.92469 8.38168 0.017269 0.003545 0.038652 9.41498 1.76214 8.69196 0.020565 -0.040568 0.113142 3.72446 9.22975 8.45069 0.037933 0.091543 0.006269 4.47073 6.62771 8.25556 -0.031020 -0.120629 -0.000660 2.37711 11.23228 8.29927 -0.038821 -0.084894 0.001249 2.43771 5.45197 8.13631 -0.075519 -0.053200 0.034772 8.62158 13.57237 6.39759 0.024403 -0.039688 -0.009734 8.87841 2.70633 6.54469 -0.102585 0.048640 -0.008301 4.02336 10.70757 6.54883 0.025212 0.038813 0.052226 4.14460 5.07991 6.39642 -0.041750 -0.038940 -0.077846 0.90183 8.39205 8.85851 0.071216 0.004329 0.007261 2.31842 5.77296 -0.51782 0.020740 -0.067678 -0.067853 7.55222 10.89981 5.84856 0.000791 -0.010246 0.158945 7.30492 4.98992 5.70251 -0.043820 0.126997 -0.045699 1.56787 14.58561 9.78469 0.045879 0.134421 -0.024374 2.42384 1.04838 9.72962 0.024179 0.000557 -0.017419 7.48420 10.43368 8.42309 -0.037222 -0.047351 -0.021996 6.59530 5.81132 9.69808 -0.042962 0.011700 0.045892 0.85783 10.94662 6.00994 0.005232 -0.059815 0.055012 0.67092 5.20378 6.06329 0.002845 0.011008 -0.008730 3.29172 8.34018 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0.046670 0.025810 0.93645 13.46477 3.13538 -0.023377 0.006303 0.042783 5.35461 6.76838 0.95323 0.086970 0.018530 0.091002 6.34949 8.60890 0.17574 -0.020888 0.064560 -0.015700 6.82439 6.57660 0.54094 0.007947 0.004189 -0.009897 7.76133 9.22916 0.45206 0.022247 0.055131 -0.019762 1.01245 1.80001 0.65387 -0.106837 -0.009370 0.046065 0.19219 13.01117 1.34329 0.101748 -0.030167 -0.051006 2.56837 1.70252 0.64323 0.031744 0.007843 0.002468 1.73863 13.18755 1.24306 -0.045587 0.017368 -0.006606 7.97947 1.88258 3.77416 0.043580 0.058262 -0.050079 7.47298 14.10059 4.12193 0.009885 -0.038304 0.008128 7.21261 3.04998 3.08735 0.025505 -0.015460 0.003459 7.05165 12.99631 3.10477 0.010512 -0.030919 0.023171 5.79688 0.02564 6.71099 0.012144 0.030111 0.113129 4.27698 0.11465 7.00628 0.038593 0.008601 -0.016808 ----------------------------------------------------------------------------------- total drift: -0.000051 0.000021 0.000029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1608960230 eV energy without entropy= -679.1608960230 energy(sigma->0) = -679.16089602 d Force = 0.1584781E-01[ 0.131E-01, 0.186E-01] d Energy = 0.1613370E-01-0.286E-03 d Force = 0.2263440E+01[ 0.230E+01, 0.223E+01] d Ewald = 0.2263410E+01 0.301E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016134 1 .order -0.015848 -0.018560 -0.013135 (g-gl).g = 0.765E-01 g.g = 0.854E-01 gl.gl = 0.798E-01 g(Force) = 0.854E-01 g(Stress)= 0.000E+00 ortho = 0.744E-02 gamma = 0.95798 trial = 0.20053 opt step = 0.68605 (harmonic = 0.68605) maximal distance =0.02338379 next E = -679.176511 (d E = -0.03175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1883723E-02 (-0.9601783E+00) number of electron 559.9999921 magnetization augmentation part 34.7582624 magnetization free energy = -0.669516656718E+03 energy without entropy= -0.669516656718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1677071E-01 (-0.2133665E-01) number of electron 559.9999921 magnetization augmentation part 34.7591244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.669533427430E+03 energy without entropy= -0.669533427430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1656314E-02 (-0.5928277E-03) number of electron 559.9999921 magnetization augmentation part 34.7566383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.0386 1.6544 free energy = -0.669531771116E+03 energy without entropy= -0.669531771116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4964030E-03 (-0.4022990E-03) number of electron 559.9999921 magnetization augmentation part 34.7561885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.1274 0.9405 0.9405 free energy = -0.669531274713E+03 energy without entropy= -0.669531274713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8834475E-05 (-0.6846451E-04) number of electron 559.9999921 magnetization augmentation part 34.7561885 magnetization free energy = -0.669531265878E+03 energy without entropy= -0.669531265878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7534 2 -39.1915 3 -38.4249 4 -38.6046 5 -38.7534 6 -39.1915 7 -38.6046 8 -38.4249 9 -42.3978 10 -42.4740 11 -43.6009 12 -43.3008 13 -43.7158 14 -43.7158 15 -43.3008 16 -43.6009 17 -97.8385 18 -98.2473 19 -98.3400 20 -98.8909 21 -98.2473 22 -97.8385 23 -98.8909 24 -98.3400 25 -97.5653 26 -97.0306 27 -97.4132 28 -96.6685 29 -97.5653 30 -97.0306 31 -96.6685 32 -97.4132 33 -77.6647 34 -78.7085 35 -77.7975 36 -77.8273 37 -77.1552 38 -77.9019 39 -77.4007 40 -77.6444 41 -78.1476 42 -78.5662 43 -78.3513 44 -78.5264 45 -77.6231 46 -78.0530 47 -77.7466 48 -78.2562 49 -79.3884 50 -79.8152 51 -78.2822 52 -78.6630 53 -78.3650 54 -78.1671 55 -77.8978 56 -79.1677 57 -78.6575 58 -78.9172 59 -77.8059 60 -78.7085 61 -77.6647 62 -77.8273 63 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1.07215 -1.31957 -2.26574 Kinetic 10160.16495 10249.72634 10301.78588 26.86512 -10.16334 -51.19152 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97509 -10.60307 -7.84059 -0.37491 0.08820 0.66031 ------------------------------------------------------------------------------------- Total -0.63932 4.51910 -2.54399 6.13349 1.48264 -0.00198 in kB -0.28888 2.04199 -1.14952 2.77147 0.66995 -0.00089 external pressure = 0.20 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 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35502 7.93811 3.84963 -0.003472 -0.023564 0.021516 5.26243 8.20642 6.07780 0.031648 0.005609 0.045460 5.54877 13.09743 6.14710 0.031898 0.025555 0.013922 5.59765 2.77339 5.84361 0.012612 -0.022942 -0.006350 0.04658 0.08969 6.11109 0.003472 0.023564 -0.021516 3.13917 -0.17862 3.88293 -0.031648 -0.005609 -0.045460 2.80395 5.25441 4.11711 -0.012612 0.022942 0.006350 2.85283 10.98597 3.81362 -0.031898 -0.025555 -0.013922 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.96015 4.18143 0.76325 0.069508 0.005555 -0.035783 1.78101 13.08646 8.50840 -0.092620 0.025363 0.006474 5.78235 0.39259 1.84101 0.047331 -0.026803 -0.003565 2.61925 7.63521 8.11972 -0.047331 0.026803 0.003565 6.62059 10.99694 1.45232 0.092620 -0.025363 -0.006474 6.44145 3.84637 9.19748 -0.069508 -0.005555 0.035783 8.49142 13.59795 7.90367 -0.107489 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0.009628 -0.010077 ----------------------------------------------------------------------------------- total drift: -0.000029 -0.000011 -0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1801254275 eV energy without entropy= -679.1801254275 energy(sigma->0) = -679.18012543 d Force = 0.1895380E-01[ 0.611E-02, 0.318E-01] d Energy = 0.1922940E-01-0.276E-03 d Force = 0.5744450E+01[ 0.593E+01, 0.556E+01] d Ewald = 0.5744084E+01 0.366E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1084811E-01 (-0.2778188E+00) number of electron 559.9999922 magnetization augmentation part 34.7592282 magnetization free energy = -0.669542122826E+03 energy without entropy= -0.669542122826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5776598E-02 (-0.6699059E-02) number of electron 559.9999922 magnetization augmentation part 34.7601033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 1.0989 free energy = -0.669547899424E+03 energy without entropy= -0.669547899424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4725830E-03 (-0.1610515E-03) number of electron 559.9999922 magnetization augmentation part 34.7589723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 1.0344 1.9676 free energy = -0.669547426841E+03 energy without entropy= -0.669547426841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3254192E-04 (-0.9967020E-04) number of electron 559.9999922 magnetization augmentation part 34.7589723 magnetization free energy = -0.669547394299E+03 energy without entropy= -0.669547394299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7563 2 -39.1988 3 -38.4282 4 -38.6043 5 -38.7562 6 -39.1988 7 -38.6043 8 -38.4282 9 -42.4030 10 -42.4802 11 -43.6037 12 -43.2996 13 -43.7224 14 -43.7224 15 -43.2996 16 -43.6037 17 -97.8438 18 -98.2507 19 -98.3361 20 -98.8944 21 -98.2507 22 -97.8438 23 -98.8944 24 -98.3361 25 -97.5617 26 -97.0364 27 -97.4116 28 -96.6690 29 -97.5617 30 -97.0364 31 -96.6690 32 -97.4116 33 -77.6360 34 -78.7131 35 -77.7987 36 -77.8385 37 -77.1725 38 -77.9163 39 -77.3943 40 -77.6218 41 -78.1588 42 -78.5950 43 -78.3518 44 -78.5102 45 -77.6267 46 -78.0586 47 -77.7644 48 -78.2447 49 -79.4009 50 -79.8128 51 -78.2856 52 -78.6709 53 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-.549E-04 0.185E-12 -.146E-12 0.104E-11 -.124E-13 -.444E-13 0.293E-13 -.212E-06 0.189E-06 0.278E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35428 7.93701 3.84945 -0.002267 -0.021840 0.017231 5.26423 8.20826 6.08006 0.031748 0.006457 0.042102 5.54891 13.09870 6.14689 0.031570 0.027488 0.016215 5.59925 2.77299 5.84256 0.008939 -0.022696 -0.006266 0.04732 0.09079 6.11127 0.002267 0.021840 -0.017231 3.13737 -0.18046 3.88067 -0.031748 -0.006457 -0.042102 2.80235 5.25481 4.11817 -0.008939 0.022696 0.006266 2.85269 10.98470 3.81383 -0.031570 -0.027488 -0.016215 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.96059 4.18028 0.76394 0.066193 0.006331 -0.041821 1.78020 13.08742 8.50904 -0.081296 0.008607 0.001963 5.78248 0.39067 1.84091 0.035791 -0.008319 0.007838 2.61913 7.63713 8.11982 -0.035791 0.008319 -0.007838 6.62141 10.99598 1.45169 0.081296 -0.008607 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7.44927 -1.33772 1.02972 -0.006163 -0.034743 -0.020574 6.30228 1.50450 9.90397 0.025361 0.050794 0.065626 5.41355 1.99337 11.12269 -0.103221 0.054642 -0.003976 1.66737 2.59458 4.95792 0.015853 -0.004497 0.050440 1.52660 13.57295 4.70665 -0.081249 -0.075049 -0.026749 0.84024 2.30326 3.63234 -0.013167 -0.012807 -0.012782 0.93940 13.46492 3.13189 -0.008864 0.022309 -0.012367 5.37256 6.76685 0.97867 0.068619 0.025288 0.097723 6.34702 8.61020 0.17491 -0.053823 -0.017150 0.007379 6.83129 6.57863 0.53474 0.006072 0.003146 -0.011796 7.76101 9.22901 0.45076 0.005219 0.045773 -0.009858 1.00905 1.80591 0.65977 -0.005495 0.017726 -0.004324 0.20192 13.00988 1.34137 0.093940 -0.018161 -0.036906 2.56688 1.70216 0.63985 0.035352 -0.010699 0.006089 1.74524 13.19382 1.23859 -0.018035 0.007075 0.007868 7.98889 1.88693 3.76176 0.064866 0.021927 -0.035357 7.47402 14.09841 4.12229 0.000485 -0.002033 0.006507 7.21627 3.05209 3.08644 -0.010355 0.003945 -0.024497 7.05344 12.99402 3.10330 0.001326 -0.021451 0.019987 5.80496 0.03156 6.73314 0.029385 0.038482 0.105490 4.27944 0.11223 7.00009 0.045227 0.008639 -0.005201 ----------------------------------------------------------------------------------- total drift: -0.000023 -0.000026 -0.000027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1975313528 eV energy without entropy= -679.1975313528 energy(sigma->0) = -679.19753135 d Force = 0.1677927E-01[ 0.111E-01, 0.224E-01] d Energy = 0.1740593E-01-0.627E-03 d Force =-0.1606293E+01[-0.157E+01,-0.164E+01] d Ewald =-0.1606238E+01-0.548E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017406 1 .order -0.016779 -0.022431 -0.011127 (g-gl).g = 0.861E-01 g.g = 0.843E-01 gl.gl = 0.854E-01 g(Force) = 0.843E-01 g(Stress)= 0.000E+00 ortho = 0.126E-01 gamma = 1.00745 trial = 0.23130 opt step = 0.37870 (harmonic = 0.45897) maximal distance =0.01456434 next E = -679.201239 (d E = -0.02111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2795381E-02 (-0.1136102E+00) number of electron 559.9999923 magnetization augmentation part 34.7606547 magnetization free energy = -0.669550222222E+03 energy without entropy= -0.669550222222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2319905E-02 (-0.2754659E-02) number of electron 559.9999923 magnetization augmentation part 34.7612535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 1.1130 free energy = -0.669552542127E+03 energy without entropy= -0.669552542127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1896719E-03 (-0.7096808E-04) number of electron 559.9999923 magnetization augmentation part 34.7605648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 1.0242 1.9743 free energy = -0.669552352455E+03 energy without entropy= -0.669552352455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2386303E-05 (-0.4318520E-04) number of electron 559.9999923 magnetization augmentation part 34.7605648 magnetization free energy = -0.669552350069E+03 energy without entropy= -0.669552350069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7571 2 -39.2043 3 -38.4311 4 -38.6040 5 -38.7571 6 -39.2043 7 -38.6040 8 -38.4311 9 -42.4078 10 -42.4835 11 -43.6081 12 -43.2990 13 -43.7281 14 -43.7281 15 -43.2990 16 -43.6081 17 -97.8460 18 -98.2526 19 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-0.007252 1.00823 1.80722 0.66100 0.007296 0.017462 -0.010105 0.20445 13.00951 1.34078 0.084844 -0.015308 -0.033812 2.56690 1.70197 0.63924 0.014128 -0.003330 -0.002649 1.74637 13.19517 1.23769 0.002967 0.004315 0.009463 7.99110 1.88806 3.75901 0.071908 0.005756 -0.032592 7.47427 14.09778 4.12239 -0.003711 0.020733 0.006746 7.21699 3.05254 3.08608 -0.012164 0.005484 -0.018059 7.05391 12.99343 3.10324 -0.010643 -0.020297 -0.000796 5.80674 0.03296 6.73823 0.032628 0.038974 0.105988 4.28017 0.11178 6.99877 0.045904 0.007744 -0.001456 ----------------------------------------------------------------------------------- total drift: -0.000022 -0.000036 -0.000040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2032964980 eV energy without entropy= -679.2032964980 energy(sigma->0) = -679.20329650 d Force = 0.5137221E-02[ 0.318E-02, 0.709E-02] d Energy = 0.5765145E-02-0.628E-03 d Force =-0.9895123E+00[-0.976E+00,-0.100E+01] d Ewald =-0.9894981E+00-0.142E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1117096E-01 (-0.4521201E+00) number of electron 559.9999926 magnetization augmentation part 34.7638125 magnetization free energy = -0.669541181497E+03 energy without entropy= -0.669541181497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9220019E-02 (-0.1091223E-01) number of electron 559.9999926 magnetization augmentation part 34.7652417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 1.0941 free energy = -0.669550401516E+03 energy without entropy= -0.669550401516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8601692E-03 (-0.2732141E-03) number of electron 559.9999926 magnetization augmentation part 34.7636539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0328 1.9456 free energy = -0.669549541346E+03 energy without entropy= -0.669549541346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1762069E-03 (-0.1677208E-03) number of electron 559.9999926 magnetization augmentation part 34.7631062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.1976 0.9517 0.9517 free energy = -0.669549365140E+03 energy without entropy= -0.669549365140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2025063E-04 (-0.2795877E-04) number of electron 559.9999926 magnetization augmentation part 34.7631062 magnetization free energy = -0.669549385390E+03 energy without entropy= -0.669549385390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7574 2 -39.2133 3 -38.4360 4 -38.6027 5 -38.7574 6 -39.2133 7 -38.6027 8 -38.4360 9 -42.4162 10 -42.4884 11 -43.6167 12 -43.2970 13 -43.7376 14 -43.7376 15 -43.2970 16 -43.6167 17 -97.8497 18 -98.2555 19 -98.3343 20 -98.8997 21 -98.2555 22 -97.8497 23 -98.8997 24 -98.3343 25 -97.5559 26 -97.0488 27 -97.4072 28 -96.6668 29 -97.5559 30 -97.0488 31 -96.6668 32 -97.4072 33 -77.5829 34 -78.7243 35 -77.7928 36 -77.8544 37 -77.2002 38 -77.9382 39 -77.3811 40 -77.5892 41 -78.1745 42 -78.6538 43 -78.3507 44 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14.09652 4.12259 -0.011884 0.066567 0.007253 7.21842 3.05343 3.08537 -0.015578 0.008727 -0.005211 7.05484 12.99226 3.10313 -0.034676 -0.018060 -0.042604 5.81029 0.03576 6.74842 0.036624 0.039060 0.108151 4.28162 0.11087 6.99611 0.047093 0.006331 0.005935 ----------------------------------------------------------------------------------- total drift: -0.000022 -0.000054 -0.000046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2019393649 eV energy without entropy= -679.2019393649 energy(sigma->0) = -679.20193936 d Force =-0.1704761E-02[-0.978E-02, 0.637E-02] d Energy =-0.1357133E-02-0.348E-03 d Force =-0.1900333E+01[-0.185E+01,-0.195E+01] d Ewald =-0.1900199E+01-0.134E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9379139E-03 (-0.1656316E+00) number of electron 559.9999924 magnetization augmentation part 34.7619252 magnetization free energy = -0.669550303053E+03 energy without entropy= -0.669550303053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3338311E-02 (-0.3875787E-02) number of electron 559.9999924 magnetization augmentation part 34.7614727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 1.0723 free energy = -0.669553641365E+03 energy without entropy= -0.669553641365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2886490E-03 (-0.9568373E-04) number of electron 559.9999924 magnetization augmentation part 34.7617781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0595 1.8884 free energy = -0.669553352716E+03 energy without entropy= -0.669553352716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4418189E-04 (-0.5726288E-04) number of electron 559.9999924 magnetization augmentation part 34.7617781 magnetization free energy = -0.669553308534E+03 energy without entropy= -0.669553308534E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7580 2 -39.2110 3 -38.4345 4 -38.6044 5 -38.7580 6 -39.2110 7 -38.6044 8 -38.4345 9 -42.4136 10 -42.4869 11 -43.6148 12 -43.2981 13 -43.7356 14 -43.7356 15 -43.2981 16 -43.6148 17 -97.8478 18 -98.2546 19 -98.3396 20 -98.8991 21 -98.2546 22 -97.8478 23 -98.8991 24 -98.3396 25 -97.5610 26 -97.0479 27 -97.4097 28 -96.6676 29 -97.5610 30 -97.0479 31 -96.6676 32 -97.4097 33 -77.6084 34 -78.7230 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0.019623 0.002534 0.011529 7.99284 1.88896 3.75684 0.077153 -0.006480 -0.030143 7.47446 14.09728 4.12247 -0.007198 0.038675 0.007006 7.21755 3.05289 3.08580 -0.013814 0.006894 -0.013216 7.05427 12.99297 3.10320 -0.020155 -0.019708 -0.017316 5.80814 0.03407 6.74225 0.033894 0.038546 0.108185 4.28074 0.11142 6.99772 0.046907 0.006560 0.002772 ----------------------------------------------------------------------------------- total drift: -0.000023 -0.000046 -0.000056 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2048907588 eV energy without entropy= -679.2048907588 energy(sigma->0) = -679.20489076 d Force = 0.2513291E-02[-0.894E-03, 0.592E-02] d Energy = 0.2951394E-02-0.438E-03 d Force = 0.1138299E+01[ 0.116E+01, 0.112E+01] d Ewald = 0.1138270E+01 0.295E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9665904E-02 (-0.2792471E+00) number of electron 559.9999925 magnetization augmentation part 34.7625760 magnetization free energy = -0.669563018619E+03 energy without entropy= -0.669563018619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5364993E-02 (-0.6129014E-02) number of electron 559.9999925 magnetization augmentation part 34.7625885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 0.9390 free energy = -0.669568383612E+03 energy without entropy= -0.669568383612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3819306E-03 (-0.1368268E-03) number of electron 559.9999925 magnetization augmentation part 34.7621105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 1.0812 1.8995 free energy = -0.669568001681E+03 energy without entropy= -0.669568001681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1140965E-03 (-0.9939703E-04) number of electron 559.9999925 magnetization augmentation part 34.7617931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.2814 0.9908 0.9908 free energy = -0.669567887585E+03 energy without entropy= -0.669567887585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3993526E-05 (-0.1822337E-04) number of electron 559.9999925 magnetization augmentation part 34.7617931 magnetization free energy = -0.669567891578E+03 energy without entropy= -0.669567891578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7592 2 -39.2055 3 -38.4291 4 -38.6039 5 -38.7592 6 -39.2055 7 -38.6039 8 -38.4291 9 -42.4119 10 -42.4811 11 -43.6192 12 -43.3013 13 -43.7311 14 -43.7311 15 -43.3013 16 -43.6192 17 -97.8552 18 -98.2532 19 -98.3269 20 -98.9014 21 -98.2532 22 -97.8552 23 -98.9014 24 -98.3269 25 -97.5519 26 -97.0496 27 -97.4041 28 -96.6742 29 -97.5519 30 -97.0496 31 -96.6742 32 -97.4041 33 -77.5979 34 -78.7268 35 -77.7997 36 -77.8504 37 -77.1908 38 -77.9259 39 -77.4020 40 -77.6191 41 -78.1466 42 -78.6167 43 -78.3628 44 -78.4971 45 -77.6370 46 -78.0521 47 -77.7790 48 -78.2444 49 -79.4321 50 -79.8225 51 -78.2861 52 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-0.012004 0.040357 0.001272 7.21856 3.05368 3.08508 -0.006137 0.008504 0.006044 7.05480 12.99181 3.10292 -0.028910 -0.013012 -0.029021 5.81136 0.03674 6.75162 0.036345 0.036716 0.112869 4.28242 0.11076 6.99562 0.041756 0.006002 0.006022 ----------------------------------------------------------------------------------- total drift: -0.000019 -0.000048 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2201031102 eV energy without entropy= -679.2201031102 energy(sigma->0) = -679.22010311 d Force = 0.1555990E-01[ 0.126E-01, 0.185E-01] d Energy = 0.1521235E-01 0.348E-03 d Force = 0.3291949E+00[ 0.388E+00, 0.271E+00] d Ewald = 0.3292099E+00-0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015212 1 .order -0.015560 -0.018536 -0.012584 (g-gl).g = 0.876E-01 g.g = 0.762E-01 gl.gl = 0.843E-01 g(Force) = 0.762E-01 g(Stress)= 0.000E+00 ortho = 0.501E-02 gamma = 1.03925 trial = 0.22780 opt step = 0.70950 (harmonic = 0.70950) maximal distance =0.03219242 next E = -679.233756 (d E = -0.02886) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8955854E-02 (-0.1248655E+01) number of electron 559.9999934 magnetization augmentation part 34.7630992 magnetization free energy = -0.669558931730E+03 energy without entropy= -0.669558931730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2448764E-01 (-0.2807835E-01) number of electron 559.9999934 magnetization augmentation part 34.7639437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 0.9426 free energy = -0.669583419373E+03 energy without entropy= -0.669583419373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1654790E-02 (-0.6335009E-03) number of electron 559.9999934 magnetization augmentation part 34.7620064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0686 1.9218 free energy = -0.669581764583E+03 energy without entropy= -0.669581764583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4576351E-03 (-0.4652757E-03) number of electron 559.9999934 magnetization augmentation part 34.7610674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.2686 0.9879 0.9879 free energy = -0.669581306948E+03 energy without entropy= -0.669581306948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1908863E-04 (-0.8875353E-04) number of electron 559.9999934 magnetization augmentation part 34.7610674 magnetization free energy = -0.669581326036E+03 energy without entropy= -0.669581326036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7619 2 -39.1939 3 -38.4168 4 -38.6024 5 -38.7619 6 -39.1939 7 -38.6024 8 -38.4168 9 -42.4091 10 -42.4683 11 -43.6310 12 -43.3078 13 -43.7221 14 -43.7221 15 -43.3078 16 -43.6310 17 -97.8700 18 -98.2517 19 -98.3025 20 -98.9046 21 -98.2517 22 -97.8700 23 -98.9046 24 -98.3025 25 -97.5330 26 -97.0539 27 -97.3916 28 -96.6868 29 -97.5330 30 -97.0539 31 -96.6868 32 -97.3916 33 -77.5768 34 -78.7364 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0.029266 0.043382 8.00651 1.89439 3.74204 0.090228 0.000971 -0.004102 7.47545 14.09545 4.12322 -0.022169 0.044595 -0.010940 7.22067 3.05535 3.08357 0.008982 0.011662 0.046614 7.05592 12.98936 3.10233 -0.047827 0.000316 -0.054580 5.81818 0.04239 6.77143 0.031892 0.028195 0.129686 4.28597 0.10937 6.99118 0.035857 0.001881 0.015802 ----------------------------------------------------------------------------------- total drift: -0.000005 -0.000045 -0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2348669480 eV energy without entropy= -679.2348669480 energy(sigma->0) = -679.23486695 d Force = 0.1499174E-01[ 0.337E-02, 0.266E-01] d Energy = 0.1476384E-01 0.228E-03 d Force = 0.1081259E+01[ 0.134E+01, 0.820E+00] d Ewald = 0.1081530E+01-0.271E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1294754E-01 (-0.4860611E+00) number of electron 559.9999935 magnetization augmentation part 34.7562344 magnetization free energy = -0.669594254485E+03 energy without entropy= -0.669594254485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1041894E-01 (-0.1160195E-01) number of electron 559.9999935 magnetization augmentation part 34.7571579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 1.0391 free energy = -0.669604673429E+03 energy without entropy= -0.669604673429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7322472E-03 (-0.2877281E-03) number of electron 559.9999935 magnetization augmentation part 34.7566292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 1.0458 1.8307 free energy = -0.669603941181E+03 energy without entropy= -0.669603941181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7978412E-04 (-0.1497575E-03) number of electron 559.9999935 magnetization augmentation part 34.7556573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.2044 1.0006 1.0006 free energy = -0.669603861397E+03 energy without entropy= -0.669603861397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5812330E-04 (-0.2541496E-04) number of electron 559.9999935 magnetization augmentation part 34.7556573 magnetization free energy = -0.669603919521E+03 energy without entropy= -0.669603919521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7667 2 -39.1904 3 -38.4050 4 -38.6080 5 -38.7667 6 -39.1904 7 -38.6080 8 -38.4050 9 -42.3982 10 -42.4794 11 -43.6353 12 -43.2991 13 -43.7258 14 -43.7258 15 -43.2991 16 -43.6353 17 -97.8684 18 -98.2572 19 -98.3069 20 -98.9013 21 -98.2572 22 -97.8684 23 -98.9013 24 -98.3069 25 -97.5262 26 -97.0662 27 -97.3888 28 -96.7021 29 -97.5262 30 -97.0662 31 -96.7021 32 -97.3888 33 -77.6067 34 -78.7245 35 -77.8065 36 -77.8545 37 -77.2000 38 -77.9164 39 -77.4237 40 -77.6587 41 -78.1113 42 -78.5667 43 -78.3738 44 -78.5232 45 -77.6413 46 -78.0487 47 -77.7276 48 -78.2686 49 -79.4592 50 -79.8343 51 -78.2620 52 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-0.019520 -0.006570 -0.020843 7.22208 3.05653 3.08336 -0.024179 0.026359 -0.003732 7.05587 12.98789 3.10116 -0.015600 0.014288 0.007437 5.82275 0.04620 6.78526 0.040868 0.029173 0.132338 4.28864 0.10857 6.98875 0.029834 0.000686 0.017960 ----------------------------------------------------------------------------------- total drift: -0.000007 -0.000026 0.000005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2589871227 eV energy without entropy= -679.2589871227 energy(sigma->0) = -679.25898712 d Force = 0.2412535E-01[ 0.156E-01, 0.327E-01] d Energy = 0.2412017E-01 0.517E-05 d Force = 0.8640438E+01[ 0.872E+01, 0.856E+01] d Ewald = 0.8640188E+01 0.250E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024120 1 .order -0.024125 -0.032685 -0.015566 (g-gl).g = 0.712E-01 g.g = 0.991E-01 gl.gl = 0.762E-01 g(Force) = 0.991E-01 g(Stress)= 0.000E+00 ortho = 0.700E-02 gamma = 0.93522 trial = 0.30927 opt step = 0.59048 (harmonic = 0.59048) maximal distance =0.02796917 next E = -679.266069 (d E = -0.03120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1902742E-02 (-0.4014608E+00) number of electron 559.9999937 magnetization augmentation part 34.7507057 magnetization free energy = -0.669601958655E+03 energy without entropy= -0.669601958655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8577392E-02 (-0.9533653E-02) number of electron 559.9999936 magnetization augmentation part 34.7516452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 free energy = -0.669610536047E+03 energy without entropy= -0.669610536047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6142509E-03 (-0.2302356E-03) number of electron 559.9999936 magnetization augmentation part 34.7511900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 1.0371 1.8799 free energy = -0.669609921796E+03 energy without entropy= -0.669609921796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6166520E-04 (-0.1269300E-03) number of electron 559.9999936 magnetization augmentation part 34.7503099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.2143 0.9991 0.9991 free energy = -0.669609860131E+03 energy without entropy= -0.669609860131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4985927E-04 (-0.2158093E-04) number of electron 559.9999936 magnetization augmentation part 34.7503099 magnetization free energy = -0.669609909990E+03 energy without entropy= -0.669609909990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7718 2 -39.1897 3 -38.3951 4 -38.6148 5 -38.7718 6 -39.1897 7 -38.6148 8 -38.3951 9 -42.3868 10 -42.4926 11 -43.6387 12 -43.2900 13 -43.7313 14 -43.7313 15 -43.2900 16 -43.6387 17 -97.8677 18 -98.2612 19 -98.3099 20 -98.9012 21 -98.2613 22 -97.8677 23 -98.9012 24 -98.3099 25 -97.5214 26 -97.0789 27 -97.3861 28 -96.7175 29 -97.5214 30 -97.0789 31 -96.7175 32 -97.3861 33 -77.6336 34 -78.7153 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0.062694 0.048493 0.060685 8.01972 1.89866 3.73041 0.072270 0.057516 0.003980 7.47559 14.09530 4.12350 -0.016675 -0.053283 -0.029659 7.22336 3.05761 3.08316 -0.054678 0.040206 -0.050626 7.05583 12.98656 3.10009 0.013545 0.026694 0.062998 5.82691 0.04967 6.79783 0.044077 0.027888 0.137708 4.29106 0.10783 6.98654 0.025495 -0.000641 0.020043 ----------------------------------------------------------------------------------- total drift: -0.000021 -0.000012 -0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2663484347 eV energy without entropy= -679.2663484347 energy(sigma->0) = -679.26634843 d Force = 0.7308457E-02[ 0.464E-03, 0.142E-01] d Energy = 0.7361312E-02-0.529E-04 d Force = 0.7989340E+01[ 0.805E+01, 0.793E+01] d Ewald = 0.7989167E+01 0.172E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1326861E-01 (-0.3240986E+00) number of electron 559.9999942 magnetization augmentation part 34.7444353 magnetization free energy = -0.669623128738E+03 energy without entropy= -0.669623128738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6328371E-02 (-0.7579033E-02) number of electron 559.9999942 magnetization augmentation part 34.7462012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.669629457109E+03 energy without entropy= -0.669629457109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3704413E-03 (-0.2129809E-03) number of electron 559.9999942 magnetization augmentation part 34.7459244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.0340 1.8343 free energy = -0.669629086668E+03 energy without entropy= -0.669629086668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2435881E-04 (-0.1419430E-03) number of electron 559.9999942 magnetization augmentation part 34.7445188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.2449 0.9531 0.9531 free energy = -0.669629062309E+03 energy without entropy= -0.669629062309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2271291E-04 (-0.2524346E-04) number of electron 559.9999942 magnetization augmentation part 34.7445188 magnetization free energy = -0.669629085022E+03 energy without entropy= -0.669629085022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7716 2 -39.1962 3 -38.3909 4 -38.6171 5 -38.7716 6 -39.1962 7 -38.6171 8 -38.3909 9 -42.3821 10 -42.4992 11 -43.6497 12 -43.2846 13 -43.7402 14 -43.7402 15 -43.2846 16 -43.6497 17 -97.8620 18 -98.2665 19 -98.3222 20 -98.9009 21 -98.2665 22 -97.8620 23 -98.9009 24 -98.3222 25 -97.5177 26 -97.0894 27 -97.3834 28 -96.7232 29 -97.5177 30 -97.0893 31 -96.7232 32 -97.3834 33 -77.6210 34 -78.7219 35 -77.8048 36 -77.8733 37 -77.1972 38 -77.9276 39 -77.4080 40 -77.6465 41 -78.1514 42 -78.5726 43 -78.3640 44 -78.5353 45 -77.6427 46 -78.0773 47 -77.7286 48 -78.2611 49 -79.4684 50 -79.8389 51 -78.2462 52 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4.12334 -0.014612 -0.058726 -0.029708 7.22400 3.05895 3.08251 -0.057625 0.033880 -0.049868 7.05592 12.98560 3.09972 0.027848 0.030466 0.083289 5.83108 0.05307 6.81050 0.049568 0.029165 0.139028 4.29350 0.10716 6.98473 0.017460 0.002474 0.018477 ----------------------------------------------------------------------------------- total drift: -0.000037 -0.000003 -0.000023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2866160409 eV energy without entropy= -679.2866160409 energy(sigma->0) = -679.28661604 d Force = 0.2014822E-01[ 0.165E-01, 0.238E-01] d Energy = 0.2026761E-01-0.119E-03 d Force = 0.6181840E+01[ 0.626E+01, 0.610E+01] d Ewald = 0.6181878E+01-0.377E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020268 1 .order -0.020148 -0.023814 -0.016483 (g-gl).g = 0.129E+00 g.g = 0.119E+00 gl.gl = 0.991E-01 g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho = 0.165E-02 gamma = 1.29785 trial = 0.19579 opt step = 0.63602 (harmonic = 0.63602) maximal distance =0.04113733 next E = -679.305028 (d E = -0.03868) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1430002E-01 (-0.1636101E+01) number of electron 559.9999972 magnetization augmentation part 34.7305282 magnetization free energy = -0.669614762286E+03 energy without entropy= -0.669614762286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3216610E-01 (-0.3880450E-01) number of electron 559.9999972 magnetization augmentation part 34.7353174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 0.9400 free energy = -0.669646928384E+03 energy without entropy= -0.669646928384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2060076E-02 (-0.1083275E-02) number of electron 559.9999972 magnetization augmentation part 34.7335946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 1.0344 1.8214 free energy = -0.669644868308E+03 energy without entropy= -0.669644868308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4084359E-03 (-0.7387971E-03) number of electron 559.9999972 magnetization augmentation part 34.7299822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.2423 0.9463 0.9463 free energy = -0.669644459873E+03 energy without entropy= -0.669644459873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1705413E-04 (-0.1333462E-03) number of electron 559.9999972 magnetization augmentation part 34.7306500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.4991 1.0300 1.0300 0.7907 free energy = -0.669644442818E+03 energy without entropy= -0.669644442818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6634617E-04 (-0.3070153E-04) number of electron 559.9999972 magnetization augmentation part 34.7306500 magnetization free energy = -0.669644509165E+03 energy without entropy= -0.669644509165E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7674 2 -39.2126 3 -38.3838 4 -38.6183 5 -38.7674 6 -39.2126 7 -38.6183 8 -38.3838 9 -42.3725 10 -42.5091 11 -43.6774 12 -43.2721 13 -43.7608 14 -43.7608 15 -43.2721 16 -43.6774 17 -97.8487 18 -98.2748 19 -98.3471 20 -98.9006 21 -98.2748 22 -97.8487 23 -98.9006 24 -98.3472 25 -97.5093 26 -97.1118 27 -97.3776 28 -96.7332 29 -97.5093 30 -97.1118 31 -96.7333 32 -97.3776 33 -77.5963 34 -78.7369 35 -77.8072 36 -77.9182 37 -77.1774 38 -77.9608 39 -77.3885 40 -77.5946 41 -78.2135 42 -78.6168 43 -78.3567 44 -78.5322 45 -77.6398 46 -78.0936 47 -77.7792 48 -78.2146 49 -79.4715 50 -79.8561 51 -78.2389 52 -78.6833 53 -78.3397 54 -78.1240 55 -77.9950 56 -79.2022 57 -78.6377 58 -78.9374 59 -77.8016 60 -78.7369 61 -77.5963 62 -77.9182 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34757 7.92371 3.85060 0.011945 0.033986 -0.004062 5.28787 8.23009 6.11100 0.025425 0.023465 0.004353 5.55567 13.11706 6.14760 0.021511 0.023040 0.013015 5.61738 2.76475 5.83117 -0.008587 -0.007536 -0.017139 0.05403 0.10409 6.11013 -0.011945 -0.033986 0.004062 3.11373 -0.20229 3.84973 -0.025425 -0.023465 -0.004353 2.78422 5.26305 4.12956 0.008587 0.007536 0.017139 2.84593 10.96634 3.81313 -0.021511 -0.023040 -0.013015 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.97010 4.16958 0.76278 -0.067351 0.009296 -0.023206 1.76645 13.08950 8.51197 0.071976 -0.020865 -0.006349 5.77657 0.37540 1.84717 -0.033999 0.078333 0.060765 2.62503 7.65240 8.11356 0.033999 -0.078333 -0.060765 6.63515 10.99390 1.44876 -0.071976 0.020865 0.006349 6.43151 3.85822 9.19795 0.067351 -0.009296 0.023206 8.49425 13.59710 7.89954 0.015784 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0.004901 0.008367 0.016469 ----------------------------------------------------------------------------------- total drift: -0.000041 0.000022 -0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3043805905 eV energy without entropy= -679.3043805905 energy(sigma->0) = -679.30438059 d Force = 0.1721179E-01[-0.264E-02, 0.371E-01] d Energy = 0.1776455E-01-0.553E-03 d Force = 0.1450195E+02[ 0.149E+02, 0.141E+02] d Ewald = 0.1450266E+02-0.710E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1213820E-01 (-0.5008909E+00) number of electron 559.9999999 magnetization augmentation part 34.7337498 magnetization free energy = -0.669656581020E+03 energy without entropy= -0.669656581020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1051867E-01 (-0.1185580E-01) number of electron 559.9999999 magnetization augmentation part 34.7333322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.669667099686E+03 energy without entropy= -0.669667099686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5326089E-03 (-0.2759003E-03) number of electron 559.9999999 magnetization augmentation part 34.7330694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 1.0296 1.8953 free energy = -0.669666567077E+03 energy without entropy= -0.669666567077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2046851E-05 (-0.1769240E-03) number of electron 559.9999999 magnetization augmentation part 34.7327844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.1935 0.9637 0.9637 free energy = -0.669666565030E+03 energy without entropy= -0.669666565030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4996952E-04 (-0.2841977E-04) number of electron 559.9999999 magnetization augmentation part 34.7327844 magnetization free energy = -0.669666614999E+03 energy without entropy= -0.669666614999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251704 Edisp (eV): -9.66055 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 105088.46241104403.48255************ -461.01608 112.71972 712.09179 Hartree114137.16184113676.55273************ -288.16274 -0.22582 482.07197 E(xc) -2505.51626 -2507.58534 -2507.19624 -0.10887 -0.03282 2.58723 Local ************************213451.77972 731.51697 -97.43494 -1139.98920 n-local -670.53091 -677.03173 -679.55630 -2.77450 5.03968 -2.28072 augment 151.84508 157.67207 164.86205 0.94226 -1.77645 -2.44494 Kinetic 10149.35007 10253.71134 10305.09904 24.78361 -16.89450 -53.53542 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.91551 -10.48523 -7.81230 -0.43973 0.13167 0.67814 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0.049691 0.068113 0.95184 13.47275 3.11805 -0.031024 -0.064380 0.181112 5.46001 6.77234 1.10529 0.054192 0.048546 0.048952 6.32587 8.60112 0.18069 0.101826 0.078993 0.066738 6.85674 6.58817 0.50574 -0.011818 -0.022397 -0.008681 7.75682 9.23182 0.44308 -0.127082 -0.049905 -0.035741 0.99553 1.82566 0.68177 0.030233 -0.058879 -0.011227 0.25333 12.99887 1.32483 -0.036924 0.014150 0.000519 2.55906 1.69907 0.62744 -0.046411 -0.037614 0.016533 1.77717 13.22321 1.23016 0.110739 0.010541 0.043792 8.04903 1.90929 3.70800 0.080984 -0.012037 -0.025843 7.47505 14.09200 4.12246 -0.013695 -0.023098 -0.021941 7.22555 3.06384 3.07974 -0.033588 -0.005255 0.000869 7.05687 12.98271 3.09979 0.029824 0.033182 0.073727 5.84595 0.06508 6.85607 0.048013 0.030960 0.149598 4.30199 0.10493 6.97863 0.005362 0.012743 0.013805 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000042 0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3271699482 eV energy without entropy= -679.3271699482 energy(sigma->0) = -679.32716995 d Force = 0.2266230E-01[ 0.184E-01, 0.270E-01] d Energy = 0.2278936E-01-0.127E-03 d Force = 0.7263730E+01[ 0.739E+01, 0.714E+01] d Ewald = 0.7263795E+01-0.656E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022789 1 .order -0.022662 -0.026960 -0.018365 (g-gl).g = 0.132E+00 g.g = 0.131E+00 gl.gl = 0.119E+00 g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho =-0.599E-02 gamma = 1.10334 trial = 0.21659 opt step = 0.67943 (harmonic = 0.67943) maximal distance =0.05364936 next E = -679.346665 (d E = -0.04228) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3020038E-01 (-0.2278988E+01) number of electron 560.0000035 magnetization augmentation part 34.7364933 magnetization free energy = -0.669636364652E+03 energy without entropy= -0.669636364652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4824130E-01 (-0.5475403E-01) number of electron 560.0000035 magnetization augmentation part 34.7368722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.669684605947E+03 energy without entropy= -0.669684605947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2683513E-02 (-0.1279935E-02) number of electron 560.0000035 magnetization augmentation part 34.7350142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0276 1.8751 free energy = -0.669681922434E+03 energy without entropy= -0.669681922434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3676787E-03 (-0.8487993E-03) number of electron 560.0000035 magnetization augmentation part 34.7338017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.1786 0.9606 0.9606 free energy = -0.669681554755E+03 energy without entropy= -0.669681554755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6610813E-04 (-0.1352929E-03) number of electron 560.0000035 magnetization augmentation part 34.7340232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.3748 1.0453 1.0453 0.8468 free energy = -0.669681620863E+03 energy without entropy= -0.669681620863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9693691E-04 (-0.3503212E-04) number of electron 560.0000035 magnetization augmentation part 34.7340232 magnetization free energy = -0.669681717800E+03 energy without entropy= -0.669681717800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7604 2 -39.2082 3 -38.3725 4 -38.6252 5 -38.7604 6 -39.2082 7 -38.6252 8 -38.3725 9 -42.3868 10 -42.4829 11 -43.6869 12 -43.3143 13 -43.7251 14 -43.7251 15 -43.3143 16 -43.6869 17 -97.8563 18 -98.2941 19 -98.3583 20 -98.8925 21 -98.2942 22 -97.8563 23 -98.8925 24 -98.3583 25 -97.4652 26 -97.1247 27 -97.3679 28 -96.7419 29 -97.4652 30 -97.1247 31 -96.7419 32 -97.3679 33 -77.6667 34 -78.7489 35 -77.8407 36 -77.9562 37 -77.1644 38 -78.0202 39 -77.4336 40 -77.6354 41 -78.1519 42 -78.6350 43 -78.3836 44 -78.4951 45 -77.6159 46 -78.0415 47 -77.7821 48 -78.2003 49 -79.4311 50 -79.8713 51 -78.2771 52 -78.7026 53 -78.3748 54 -78.0894 55 -77.9983 56 -79.2268 57 -78.6579 58 -78.9069 59 -77.7957 60 -78.7489 61 -77.6667 62 -77.9562 63 -77.8407 64 -78.0202 65 -77.1644 66 -77.6354 67 -77.4336 68 -78.6350 69 -78.1519 70 -78.4951 71 -78.3836 72 -78.0415 73 -77.6159 74 -78.2003 75 -77.7821 76 -79.4311 77 -79.8713 78 -78.7026 79 -78.2771 80 -78.0894 81 -78.3748 82 -79.2268 83 -77.9983 84 -78.9069 85 -78.6579 86 -77.7957 87 -42.3820 88 -43.1106 89 -43.2272 90 -43.5778 91 -42.2582 92 -41.9310 93 -41.0580 94 -42.0887 95 -41.3284 96 -41.8271 97 -41.6168 98 -41.5410 99 -41.6526 100 -42.8312 101 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2.00000 273 -4.1798 2.00000 274 -4.1646 2.00000 275 -4.1502 2.00000 276 -4.1441 2.00000 277 -4.0403 2.00000 278 -4.0264 2.00000 279 -3.7343 2.00000 280 -3.7331 2.00000 281 0.7088 0.00000 282 0.9983 0.00000 283 1.3880 0.00000 284 1.4023 0.00000 285 1.8012 0.00000 286 1.8294 0.00000 287 2.0659 0.00000 288 2.3774 0.00000 289 2.6412 0.00000 290 2.6556 0.00000 291 2.7074 0.00000 292 2.7131 0.00000 293 2.8057 0.00000 294 2.8106 0.00000 295 2.8460 0.00000 296 3.0194 0.00000 297 3.0377 0.00000 298 3.0806 0.00000 299 3.1290 0.00000 300 3.1618 0.00000 301 3.2205 0.00000 302 3.2832 0.00000 303 3.3119 0.00000 304 3.3166 0.00000 305 3.3167 0.00000 306 3.3749 0.00000 307 3.3752 0.00000 308 3.4120 0.00000 309 3.4698 0.00000 310 3.4851 0.00000 311 3.5217 0.00000 312 3.5660 0.00000 313 3.5778 0.00000 314 3.6065 0.00000 315 3.6361 0.00000 316 3.7338 0.00000 317 3.7520 0.00000 318 3.8142 0.00000 319 3.8496 0.00000 320 3.8642 0.00000 321 3.8851 0.00000 322 3.9385 0.00000 323 3.9550 0.00000 324 4.0319 0.00000 325 4.0796 0.00000 326 4.0935 0.00000 327 4.0960 0.00000 328 4.1180 0.00000 329 4.1198 0.00000 330 4.1748 0.00000 331 4.2204 0.00000 332 4.2604 0.00000 333 4.2675 0.00000 334 4.2750 0.00000 335 4.2875 0.00000 336 4.3304 0.00000 337 4.3393 0.00000 338 4.4087 0.00000 339 4.4160 0.00000 340 4.4547 0.00000 341 4.4801 0.00000 342 4.4941 0.00000 343 4.5198 0.00000 344 4.5534 0.00000 345 4.5595 0.00000 346 4.6140 0.00000 347 4.6364 0.00000 348 4.6431 0.00000 349 4.6847 0.00000 350 4.7129 0.00000 351 4.7204 0.00000 352 4.7264 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9350 2.00000 2 -31.9350 2.00000 3 -31.4932 2.00000 4 -31.4932 2.00000 5 -31.3723 2.00000 6 -31.3669 2.00000 7 -31.1006 2.00000 8 -31.0968 2.00000 9 -27.3395 2.00000 10 -27.3389 2.00000 11 -26.6895 2.00000 12 -26.6875 2.00000 13 -26.6633 2.00000 14 -26.6629 2.00000 15 -26.3108 2.00000 16 -26.3091 2.00000 17 -24.4743 2.00000 18 -24.4743 2.00000 19 -23.9857 2.00000 20 -23.9856 2.00000 21 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-0.058156 -0.052839 0.99419 1.82872 0.68644 -0.070169 -0.106151 0.032460 0.26450 12.99615 1.32049 -0.044403 -0.004644 -0.012236 2.55559 1.69696 0.62521 -0.106054 0.004164 -0.015964 1.78936 13.23149 1.23036 0.042334 0.018113 0.052201 8.06745 1.91552 3.69461 0.076888 -0.028215 -0.039256 7.47459 14.08892 4.12138 -0.023329 0.082304 -0.005547 7.22579 3.06781 3.07698 0.029365 -0.059618 0.101627 7.05845 12.98109 3.10169 -0.037087 0.020594 -0.044617 5.85767 0.07443 6.89262 0.033522 0.033006 0.155066 4.30844 0.10338 6.97428 0.013492 0.020878 0.011122 ----------------------------------------------------------------------------------- total drift: 0.000011 0.000030 0.000034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3435204692 eV energy without entropy= -679.3435204692 energy(sigma->0) = -679.34352047 d Force = 0.1624751E-01[-0.675E-02, 0.392E-01] d Energy = 0.1635052E-01-0.103E-03 d Force = 0.1633190E+02[ 0.169E+02, 0.158E+02] d Ewald = 0.1633311E+02-0.121E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1262542E-01 (-0.3972466E+00) number of electron 560.0000046 magnetization augmentation part 34.7373545 magnetization free energy = -0.669694246285E+03 energy without entropy= -0.669694246285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8330495E-02 (-0.9057256E-02) number of electron 560.0000046 magnetization augmentation part 34.7368894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.669702576780E+03 energy without entropy= -0.669702576780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3089570E-03 (-0.1914045E-03) number of electron 560.0000046 magnetization augmentation part 34.7366300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 1.0122 2.0090 free energy = -0.669702267823E+03 energy without entropy= -0.669702267823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4227179E-04 (-0.1633491E-03) number of electron 560.0000046 magnetization augmentation part 34.7363087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.2442 0.9294 0.9294 free energy = -0.669702310095E+03 energy without entropy= -0.669702310095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3806872E-04 (-0.2764282E-04) number of electron 560.0000046 magnetization augmentation part 34.7363087 magnetization free energy = -0.669702348163E+03 energy without entropy= -0.669702348163E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7663 2 -39.2078 3 -38.3703 4 -38.6320 5 -38.7663 6 -39.2078 7 -38.6320 8 -38.3703 9 -42.3942 10 -42.4956 11 -43.6811 12 -43.3300 13 -43.7201 14 -43.7201 15 -43.3300 16 -43.6811 17 -97.8621 18 -98.3032 19 -98.3532 20 -98.8942 21 -98.3032 22 -97.8622 23 -98.8942 24 -98.3532 25 -97.4590 26 -97.1351 27 -97.3735 28 -96.7523 29 -97.4590 30 -97.1351 31 -96.7523 32 -97.3735 33 -77.6645 34 -78.7444 35 -77.8448 36 -77.9597 37 -77.1749 38 -78.0267 39 -77.4364 40 -77.6433 41 -78.1476 42 -78.6254 43 -78.3935 44 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-.891E-04 0.519E-03 ----------------------------------------------------------------------------------------------- 0.205E-04 0.307E-04 0.167E-04 0.313E-12 -.185E-12 0.281E-11 -.355E-14 -.133E-14 0.266E-14 -.133E-06 -.518E-06 0.196E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34521 7.91873 3.85206 0.009571 0.052048 0.003251 5.30248 8.24395 6.12946 0.017778 0.037525 -0.016908 5.56163 13.12908 6.14906 0.010447 0.019922 -0.000651 5.62701 2.75888 5.82422 -0.010573 -0.001074 -0.034008 0.05639 0.10907 6.10867 -0.009571 -0.052048 -0.003251 3.09912 -0.21615 3.83127 -0.017778 -0.037525 0.016908 2.77459 5.26892 4.13650 0.010573 0.001074 0.034008 2.83997 10.95432 3.81166 -0.010447 -0.019922 0.000651 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.97090 4.16472 0.75902 -0.076913 -0.021212 -0.007359 1.76370 13.08585 8.51142 0.078346 0.041337 0.027346 5.76665 0.37315 1.85624 0.039954 0.041618 0.020714 2.63495 7.65465 8.10449 -0.039954 -0.041618 -0.020714 6.63791 10.99755 1.44931 -0.078346 -0.041337 -0.027346 6.43070 3.86308 9.20171 0.076913 0.021212 0.007359 8.49728 13.59782 7.90120 -0.151413 -0.038430 -0.139881 8.49068 2.65322 7.98752 0.151510 -0.037570 -0.287845 3.78106 10.68301 8.00427 -0.104010 -0.207375 -0.010011 3.89917 5.27301 7.82719 -0.144066 -0.092241 -0.079686 9.51276 5.37458 1.97321 -0.151510 0.037570 0.287845 -0.09568 10.48558 2.05953 0.151413 0.038430 0.139881 4.50243 2.75479 2.13354 0.144066 0.092241 0.079686 4.62055 13.40039 1.95645 0.104010 0.207375 0.010011 2.10500 8.01115 5.75342 0.031177 0.023350 0.025201 8.20581 7.47695 7.13607 0.044426 -0.017147 0.027658 2.53092 14.04943 6.49346 -0.049168 -0.009456 -0.033338 2.77570 1.64041 6.37025 0.026399 -0.007024 0.008436 6.29660 0.01665 4.20730 -0.031177 -0.023350 -0.025201 0.19579 0.55085 2.82465 -0.044426 0.017147 -0.027658 5.62590 6.38739 3.59047 -0.026399 0.007024 -0.008436 5.87068 10.03397 3.46726 0.049168 0.009456 0.033338 4.76061 11.45351 8.75892 -0.057871 0.015566 0.110811 4.52657 4.18577 8.63134 0.044282 -0.018852 0.090704 -0.13904 12.53644 8.44319 -0.003709 0.037632 0.042917 8.41010 4.04025 8.57187 -0.262165 -0.164836 -0.096689 7.14123 13.28913 8.31380 -0.048959 -0.061667 0.052933 7.05476 2.13383 8.08050 -0.032769 0.283386 0.045932 8.95923 14.92438 8.36838 0.116811 0.073566 0.119179 9.41545 1.79735 8.70161 0.176671 -0.164683 0.149928 3.75662 9.23824 8.44309 0.037489 0.328545 -0.104315 4.48413 6.61672 8.24296 -0.005792 0.109984 0.101011 2.36150 11.21769 8.30372 0.173033 -0.041216 0.027605 2.43584 5.44981 8.13429 0.127921 0.074135 0.106883 8.62775 13.56840 6.39466 0.038778 -0.021975 -0.070545 8.85164 2.68959 6.53090 -0.166487 0.079933 0.202002 4.02533 10.74614 6.54636 -0.053134 -0.053199 0.011660 4.13889 5.04815 6.40778 0.051704 -0.059754 -0.188932 0.93093 8.39928 8.88558 0.069288 0.087416 -0.019653 2.23545 5.68919 -0.60946 0.331957 -0.003643 -0.039037 7.55427 10.89169 5.86286 0.187759 0.106838 0.233911 7.31354 5.01293 5.67671 0.042821 -0.149624 0.024384 1.58793 14.60323 9.78628 -0.119500 -0.164268 -0.034283 2.43471 1.06481 9.64678 -0.098684 0.040252 -0.082761 7.44314 10.42232 8.42184 -0.060610 -0.003845 0.059770 6.61838 5.82553 9.71421 -0.129698 -0.017302 -0.038729 0.85237 10.95483 6.01618 -0.067082 0.068791 -0.093975 0.66357 5.20806 6.07442 -0.004312 -0.073073 0.111955 3.29729 8.35948 2.60052 -0.021073 0.018483 0.022012 3.87503 3.84203 1.32938 -0.044282 0.018852 -0.090704 3.64099 12.62989 1.20181 0.057871 -0.015566 -0.110811 -0.00850 3.98755 1.38886 0.262165 0.164836 0.096689 8.54064 11.54696 1.51754 0.003709 -0.037632 -0.042917 1.34684 5.89397 1.88023 0.032769 -0.283386 -0.045932 1.26038 10.79427 1.64692 0.048959 0.061667 -0.052933 8.58798 6.23045 1.25911 -0.176671 0.164683 -0.149928 9.04420 9.15902 1.59235 -0.116811 -0.073566 -0.119179 3.91747 1.41108 1.71777 0.005792 -0.109984 -0.101011 4.64498 14.84516 1.51764 -0.037489 -0.328545 0.104315 5.96577 2.57799 1.82643 -0.127921 -0.074135 -0.106883 6.04011 12.86571 1.65701 -0.173033 0.041216 -0.027605 9.15179 5.33821 3.42982 0.166487 -0.079933 -0.202002 9.37568 10.51500 3.56606 -0.038778 0.021975 0.070545 4.26271 2.97965 3.55295 -0.051704 0.059754 0.188932 4.37627 13.33726 3.41437 0.053134 0.053199 -0.011660 7.47067 -0.37148 1.07514 -0.069288 -0.087416 0.019653 6.16615 2.33861 10.57019 -0.331957 0.003643 0.039037 1.08806 3.01487 4.28401 -0.042821 0.149624 -0.024384 0.84733 13.19171 4.09787 -0.187759 -0.106838 -0.233911 5.96689 6.96299 0.31394 0.098684 -0.040252 0.082761 6.81368 9.48017 0.17444 0.119500 0.164268 0.034283 1.78322 2.20227 0.24651 0.129698 0.017302 0.038729 0.95846 13.66108 1.53888 0.060610 0.003845 -0.059770 7.73803 2.81974 3.88631 0.004312 0.073073 -0.111955 7.54923 13.12857 3.94454 0.067082 -0.068791 0.093975 5.10432 -0.33168 7.36021 0.021073 -0.018483 -0.022012 0.08801 8.17183 8.39368 0.007226 0.035872 0.024439 0.97255 9.37651 8.95630 -0.000432 -0.128411 -0.012350 2.05393 6.44655 -0.00492 -0.049850 -0.021315 -0.111823 3.06344 5.89574 -1.08722 -0.166856 -0.071405 0.131581 6.88295 10.53392 5.25243 -0.228952 -0.110054 -0.173595 6.73285 5.44788 4.98778 -0.030193 0.030834 -0.048973 7.44589 10.60932 6.84093 0.017368 0.046137 -0.134334 7.56699 5.73326 6.31402 0.001971 0.064213 0.032790 2.07857 15.48339 9.77363 0.010738 0.089770 -0.060200 2.90748 1.24989 8.80763 -0.064168 -0.040422 -0.018670 0.65116 14.85368 9.52158 0.108884 0.066872 0.044182 1.53589 1.43712 9.46598 0.134878 0.003277 0.012948 8.13270 11.08841 8.64212 0.031988 0.000713 0.015292 7.40841 6.19845 9.27213 0.057819 0.097870 -0.019908 6.60689 10.84833 8.72997 -0.022902 -0.013617 -0.048878 5.84811 6.33170 9.33655 0.085412 0.001397 0.010345 0.92735 9.99526 5.83983 0.023303 -0.090382 0.001959 0.32598 6.10985 6.27195 -0.062224 0.000634 0.039200 1.34272 11.10285 6.85851 0.047385 -0.016122 0.064844 1.17553 4.95869 6.88429 -0.029867 0.066422 -0.097216 2.53882 7.94925 3.05187 -0.029324 -0.037594 -0.154500 4.09038 7.92495 2.98820 -0.025114 -0.022180 -0.011559 8.31359 -0.14403 1.56705 -0.007226 -0.035872 -0.024439 7.42905 -1.34871 1.00443 0.000432 0.128411 0.012350 6.34767 1.58125 9.96564 0.049850 0.021315 0.111823 5.33816 2.13206 11.04795 0.166856 0.071405 -0.131581 1.66875 2.57992 4.97295 0.030193 -0.030834 0.048973 1.51865 13.54948 4.70829 0.228952 0.110054 0.173595 0.83461 2.29454 3.64671 -0.001971 -0.064213 -0.032790 0.95571 13.47408 3.11979 -0.017368 -0.046137 0.134334 5.49412 6.77791 1.15309 0.064168 0.040422 0.018670 6.32304 8.60001 0.18709 -0.010738 -0.089770 0.060200 6.86571 6.59068 0.49474 -0.134878 -0.003277 -0.012948 7.75044 9.22972 0.43914 -0.108884 -0.066872 -0.044182 0.99320 1.82935 0.68860 -0.057819 -0.097870 0.019908 0.26890 12.99499 1.31860 -0.031988 -0.000713 -0.015292 2.55349 1.69610 0.62417 -0.085412 -0.001397 -0.010345 1.79471 13.23507 1.23076 0.022902 0.013617 0.048878 8.07562 1.91795 3.68877 0.062224 -0.000634 -0.039200 7.47425 14.08814 4.12089 -0.023303 0.090382 -0.001959 7.22608 3.06911 3.07644 0.029867 -0.066422 0.097216 7.05888 12.98055 3.10222 -0.047385 0.016122 -0.064844 5.86278 0.07855 6.90886 0.029324 0.037594 0.154500 4.31123 0.10285 6.97252 0.025114 0.022180 0.011559 ----------------------------------------------------------------------------------- total drift: 0.000020 0.000030 0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3651477575 eV energy without entropy= -679.3651477575 energy(sigma->0) = -679.36514776 d Force = 0.2143626E-01[ 0.192E-01, 0.237E-01] d Energy = 0.2162729E-01-0.191E-03 d Force = 0.8213402E+01[ 0.832E+01, 0.810E+01] d Ewald = 0.8213348E+01 0.545E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021627 1 .order -0.021436 -0.023656 -0.019216 (g-gl).g = 0.201E+00 g.g = 0.209E+00 gl.gl = 0.131E+00 g(Force) = 0.209E+00 g(Stress)= 0.000E+00 ortho =-0.146E-01 gamma = 1.53155 trial = 0.12645 opt step = 0.50580 (harmonic = 0.67375) maximal distance =0.06495273 next E = -679.406543 (d E = -0.06302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3765728E-01 (-0.3560527E+01) number of electron 560.0000043 magnetization augmentation part 34.7446351 magnetization free energy = -0.669664652810E+03 energy without entropy= -0.669664652810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7577187E-01 (-0.8295316E-01) number of electron 560.0000043 magnetization augmentation part 34.7449531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 0.9215 free energy = -0.669740424675E+03 energy without entropy= -0.669740424675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3517888E-02 (-0.1686657E-02) number of electron 560.0000043 magnetization augmentation part 34.7417919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 1.0123 1.9738 free energy = -0.669736906787E+03 energy without entropy= -0.669736906787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4364880E-03 (-0.1514097E-02) number of electron 560.0000043 magnetization augmentation part 34.7394551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.2253 0.9445 0.9445 free energy = -0.669736470299E+03 energy without entropy= -0.669736470299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3181715E-04 (-0.2554446E-03) number of electron 560.0000043 magnetization augmentation part 34.7394527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.4157 1.0306 1.0306 0.8382 free energy = -0.669736502116E+03 energy without entropy= -0.669736502116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1150316E-03 (-0.6702014E-04) number of electron 560.0000043 magnetization augmentation part 34.7396924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.4556 1.0182 1.0182 1.0512 1.0512 free energy = -0.669736617148E+03 energy without entropy= -0.669736617148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9869529E-04 (-0.5736215E-05) number of electron 560.0000043 magnetization augmentation part 34.7396924 magnetization free energy = -0.669736715843E+03 energy without entropy= -0.669736715843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7857 2 -39.2099 3 -38.3630 4 -38.6573 5 -38.7857 6 -39.2099 7 -38.6573 8 -38.3630 9 -42.4142 10 -42.5415 11 -43.6585 12 -43.3734 13 -43.7115 14 -43.7115 15 -43.3734 16 -43.6585 17 -97.8730 18 -98.3291 19 -98.3421 20 -98.8999 21 -98.3292 22 -97.8730 23 -98.8999 24 -98.3421 25 -97.4465 26 -97.1697 27 -97.3880 28 -96.7859 29 -97.4465 30 -97.1697 31 -96.7859 32 -97.3880 33 -77.6624 34 -78.7376 35 -77.8535 36 -77.9686 37 -77.1984 38 -78.0501 39 -77.4364 40 -77.6510 41 -78.1303 42 -78.5970 43 -78.4237 44 -78.5280 45 -77.6271 46 -78.1323 47 -77.7307 48 -78.2340 49 -79.4040 50 -79.8683 51 -78.3330 52 -78.7629 53 -78.4141 54 -78.0646 55 -77.9548 56 -79.2408 57 -78.6881 58 -78.9318 59 -77.7988 60 -78.7376 61 -77.6624 62 -77.9686 63 -77.8535 64 -78.0501 65 -77.1984 66 -77.6510 67 -77.4364 68 -78.5970 69 -78.1303 70 -78.5280 71 -78.4237 72 -78.1323 73 -77.6271 74 -78.2340 75 -77.7307 76 -79.4040 77 -79.8683 78 -78.7629 79 -78.3331 80 -78.0646 81 -78.4141 82 -79.2408 83 -77.9548 84 -78.9318 85 -78.6881 86 -77.7988 87 -42.3408 88 -43.1094 89 -43.1400 90 -43.6423 91 -42.2805 92 -42.0056 93 -41.2081 94 -42.1924 95 -41.3838 96 -41.7413 97 -41.7115 98 -41.5459 99 -41.6200 100 -42.8238 101 -41.3954 102 -42.4630 103 -42.4353 104 -42.4883 105 -42.1902 106 -42.3182 107 -41.9689 108 -41.5169 109 -42.3408 110 -43.1094 111 -43.1400 112 -43.6424 113 -42.0056 114 -42.2805 115 -42.1925 116 -41.2082 117 -41.7413 118 -41.3839 119 -41.5458 120 -41.7115 121 -42.8237 122 -41.6200 123 -42.4629 124 -41.3953 125 -42.4884 126 -42.4353 127 -42.3182 128 -42.1902 129 -41.9689 130 -41.5169 E-fermi : -3.4973 XC(G=0): -4.1610 alpha+bet : -3.3226 Fermi energy: -3.4973305724 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9371 2.00000 2 -31.9371 2.00000 3 -31.5188 2.00000 4 -31.5188 2.00000 5 -31.4036 2.00000 6 -31.3984 2.00000 7 -31.0914 2.00000 8 -31.0878 2.00000 9 -27.3306 2.00000 10 -27.3300 2.00000 11 -26.7412 2.00000 12 -26.7391 2.00000 13 -26.6983 2.00000 14 -26.6980 2.00000 15 -26.3094 2.00000 16 -26.3076 2.00000 17 -24.4687 2.00000 18 -24.4686 2.00000 19 -23.9501 2.00000 20 -23.9501 2.00000 21 -23.9148 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-0.143742 -0.028907 0.010873 7.74279 9.22711 0.43498 0.033492 -0.093621 -0.017966 0.99023 1.83125 0.69506 -0.019124 -0.072195 -0.019700 0.28211 12.99149 1.31293 0.006518 0.011586 -0.023425 2.54719 1.69352 0.62108 -0.024831 -0.018145 0.005713 1.81079 13.24580 1.23196 -0.037117 0.002326 0.039744 8.10015 1.92526 3.67125 0.011692 0.089646 -0.037531 7.47323 14.08577 4.11943 -0.021862 0.110342 0.008995 7.22692 3.07300 3.07482 0.031284 -0.086111 0.080803 7.06018 12.97890 3.10379 -0.079154 0.001520 -0.127046 5.87811 0.09089 6.95757 -0.046423 0.020177 0.185140 4.31958 0.10128 6.96727 0.073028 0.021277 0.020608 ----------------------------------------------------------------------------------- total drift: 0.000037 0.000011 0.000011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4021646448 eV energy without entropy= -679.4021646448 energy(sigma->0) = -679.40216464 d Force = 0.3671383E-01[ 0.158E-01, 0.576E-01] d Energy = 0.3701689E-01-0.303E-03 d Force = 0.2594837E+02[ 0.269E+02, 0.250E+02] d Ewald = 0.2594828E+02 0.923E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7583422E-02 (-0.5065356E+00) number of electron 560.0000038 magnetization augmentation part 34.7412330 magnetization free energy = -0.669729033726E+03 energy without entropy= -0.669729033726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1046428E-01 (-0.1152234E-01) number of electron 560.0000037 magnetization augmentation part 34.7406920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9199 0.9199 free energy = -0.669739498004E+03 energy without entropy= -0.669739498004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4570667E-03 (-0.2513946E-03) number of electron 560.0000038 magnetization augmentation part 34.7404303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0145 1.9802 free energy = -0.669739040938E+03 energy without entropy= -0.669739040938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1506769E-04 (-0.2214735E-03) number of electron 560.0000038 magnetization augmentation part 34.7401419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.2356 0.9172 0.9172 free energy = -0.669739025870E+03 energy without entropy= -0.669739025870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3594048E-04 (-0.3812036E-04) number of electron 560.0000038 magnetization augmentation part 34.7401419 magnetization free energy = -0.669739061811E+03 energy without entropy= -0.669739061811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7953 2 -39.2120 3 -38.3609 4 -38.6689 5 -38.7953 6 -39.2120 7 -38.6689 8 -38.3609 9 -42.4229 10 -42.5617 11 -43.6515 12 -43.3905 13 -43.7089 14 -43.7089 15 -43.3905 16 -43.6515 17 -97.8789 18 -98.3411 19 -98.3371 20 -98.9040 21 -98.3411 22 -97.8789 23 -98.9040 24 -98.3371 25 -97.4432 26 -97.1849 27 -97.3950 28 -96.8010 29 -97.4432 30 -97.1849 31 -96.8010 32 -97.3950 33 -77.6611 34 -78.7358 35 -77.8584 36 -77.9749 37 -77.2087 38 -78.0602 39 -77.4382 40 -77.6576 41 -78.1245 42 -78.5874 43 -78.4359 44 -78.5396 45 -77.6311 46 -78.1607 47 -77.7161 48 -78.2455 49 -79.3971 50 -79.8627 51 -78.3493 52 -78.7831 53 -78.4259 54 -78.0587 55 -77.9427 56 -79.2454 57 -78.6972 58 -78.9418 59 -77.7987 60 -78.7358 61 -77.6611 62 -77.9749 63 -77.8584 64 -78.0602 65 -77.2087 66 -77.6576 67 -77.4382 68 -78.5874 69 -78.1245 70 -78.5396 71 -78.4359 72 -78.1607 73 -77.6311 74 -78.2455 75 -77.7161 76 -79.3971 77 -79.8627 78 -78.7831 79 -78.3493 80 -78.0587 81 -78.4259 82 -79.2454 83 -77.9427 84 -78.9418 85 -78.6973 86 -77.7987 87 -42.3309 88 -43.1103 89 -43.1152 90 -43.6505 91 -42.2870 92 -42.0296 93 -41.2526 94 -42.2250 95 -41.3992 96 -41.7107 97 -41.7395 98 -41.5447 99 -41.6111 100 -42.8220 101 -41.3831 102 -42.4735 103 -42.4440 104 -42.4779 105 -42.2095 106 -42.3321 107 -41.9554 108 -41.5176 109 -42.3309 110 -43.1103 111 -43.1152 112 -43.6505 113 -42.0296 114 -42.2871 115 -42.2251 116 -41.2526 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-.478E+02 -.635E+02 0.290E+02 0.448E+02 0.648E+01 -.337E+01 0.310E+01 0.165E-03 -.549E-04 0.247E-03 ----------------------------------------------------------------------------------------------- 0.179E-04 -.532E-05 0.214E-04 -.234E-12 0.661E-12 0.341E-11 0.213E-13 0.346E-13 0.213E-13 0.258E-06 0.675E-06 -.880E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34327 7.91505 3.85348 0.006614 0.082239 -0.000403 5.31619 8.25731 6.14611 0.016334 0.042301 -0.019922 5.56740 13.14049 6.15050 -0.015470 0.006039 -0.016253 5.63561 2.75346 5.81718 -0.021116 0.005542 -0.034935 0.05833 0.11275 6.10725 -0.006614 -0.082239 0.000403 3.08541 -0.22951 3.81462 -0.016334 -0.042301 0.019922 2.76600 5.27434 4.14354 0.021116 -0.005542 0.034935 2.83421 10.94291 3.81023 0.015470 -0.006039 0.016253 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.97014 4.15988 0.75538 -0.081424 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-0.060629 -0.001967 0.036804 8.10940 1.92801 3.66465 -0.011290 0.128888 -0.034398 7.47285 14.08489 4.11887 -0.021311 0.118239 0.013249 7.22724 3.07447 3.07422 0.032480 -0.093988 0.075686 7.06067 12.97828 3.10438 -0.091716 -0.004121 -0.151381 5.88389 0.09554 6.97593 -0.094904 0.002836 0.203916 4.32272 0.10069 6.96529 0.092230 0.021592 0.024334 ----------------------------------------------------------------------------------- total drift: 0.000018 -0.000005 0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4053773669 eV energy without entropy= -679.4053773669 energy(sigma->0) = -679.40537737 d Force = 0.2951272E-02[-0.435E-04, 0.595E-02] d Energy = 0.3212722E-02-0.261E-03 d Force = 0.1028752E+02[ 0.104E+02, 0.101E+02] d Ewald = 0.1028759E+02-0.709E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2073230E-01 (-0.8638774E+00) number of electron 560.0000040 magnetization augmentation part 34.7373543 magnetization free energy = -0.669759758165E+03 energy without entropy= -0.669759758165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1827376E-01 (-0.2009140E-01) number of electron 560.0000040 magnetization augmentation part 34.7394834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 1.0463 free energy = -0.669778031924E+03 energy without entropy= -0.669778031924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9070372E-03 (-0.5399624E-03) number of electron 560.0000040 magnetization augmentation part 34.7371622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 1.0527 1.9045 free energy = -0.669777124886E+03 energy without entropy= -0.669777124886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1028869E-03 (-0.2566501E-03) number of electron 560.0000040 magnetization augmentation part 34.7358075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.3239 0.9917 0.9917 free energy = -0.669777022000E+03 energy without entropy= -0.669777022000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6916650E-04 (-0.4337988E-04) number of electron 560.0000040 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----------------------------------------------------------------------------------------------- 0.156E-04 -.167E-04 0.446E-04 0.419E-12 0.711E-12 0.257E-11 -.107E-13 -.400E-13 -.444E-14 -.100E-05 0.811E-06 -.257E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34268 7.91471 3.85396 0.005409 0.085202 -0.001419 5.32106 8.26236 6.15158 0.012927 0.034884 -0.033816 5.56920 13.14446 6.15081 -0.021855 0.001544 -0.013375 5.63831 2.75167 5.81439 -0.020203 0.005899 -0.033908 0.05892 0.11309 6.10676 -0.005409 -0.085202 0.001419 3.08054 -0.23456 3.80914 -0.012927 -0.034884 0.033816 2.76329 5.27613 4.14634 0.020203 -0.005899 0.033908 2.83240 10.93894 3.80992 0.021855 -0.001544 0.013375 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.96897 4.15794 0.75414 -0.078007 -0.017771 0.014947 1.76312 13.08298 8.51185 0.050940 0.032488 0.048879 5.75606 0.37150 1.86785 0.062136 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0.049257 0.011044 7.22800 3.07525 3.07430 0.001993 -0.084583 0.021379 7.06027 12.97745 3.10344 -0.026725 0.002173 -0.052715 5.89006 0.10139 7.00116 -0.064998 0.033189 0.183789 4.32768 0.10019 6.96308 0.108113 0.026352 0.025853 ----------------------------------------------------------------------------------- total drift: 0.000015 -0.000016 0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4446287382 eV energy without entropy= -679.4446287382 energy(sigma->0) = -679.44462874 d Force = 0.3930143E-01[ 0.262E-01, 0.524E-01] d Energy = 0.3925137E-01 0.501E-04 d Force = 0.5197576E+01[ 0.539E+01, 0.501E+01] d Ewald = 0.5197285E+01 0.290E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039251 1 .order -0.039301 -0.052379 -0.026224 (g-gl).g = 0.162E+00 g.g = 0.227E+00 gl.gl = 0.209E+00 g(Force) = 0.227E+00 g(Stress)= 0.000E+00 ortho =-0.304E-03 gamma = 0.77425 trial = 0.23091 opt step = 0.46243 (harmonic = 0.46243) maximal distance =0.05052627 next E = -679.457825 (d E = -0.05245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4708316E-02 (-0.8679550E+00) number of electron 560.0000048 magnetization augmentation part 34.7327244 magnetization free energy = -0.669772313683E+03 energy without entropy= -0.669772313683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1838516E-01 (-0.2019874E-01) number of electron 560.0000048 magnetization augmentation part 34.7349404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 1.0522 free energy = -0.669790698846E+03 energy without entropy= -0.669790698846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9433220E-03 (-0.5250626E-03) number of electron 560.0000048 magnetization augmentation part 34.7326936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 1.0465 1.9444 free energy = -0.669789755524E+03 energy without entropy= -0.669789755524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1222303E-03 (-0.2663315E-03) number of electron 560.0000048 magnetization augmentation part 34.7313007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 2.3246 0.9957 0.9957 free energy = -0.669789633294E+03 energy without entropy= -0.669789633294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6755384E-04 (-0.4572317E-04) number of electron 560.0000048 magnetization augmentation part 34.7313007 magnetization free energy = -0.669789700848E+03 energy without entropy= -0.669789700848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8169 2 -39.2344 3 -38.3512 4 -38.6637 5 -38.8169 6 -39.2344 7 -38.6637 8 -38.3512 9 -42.4061 10 -42.5868 11 -43.6376 12 -43.3779 13 -43.7319 14 -43.7319 15 -43.3779 16 -43.6376 17 -97.8723 18 -98.3625 19 -98.3281 20 -98.9153 21 -98.3625 22 -97.8724 23 -98.9153 24 -98.3281 25 -97.4405 26 -97.2248 27 -97.4049 28 -96.8307 29 -97.4405 30 -97.2248 31 -96.8307 32 -97.4049 33 -77.5706 34 -78.7682 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117 -41.7397 118 -41.3110 119 -41.6078 120 -41.7364 121 -42.8434 122 -41.5722 123 -42.5277 124 -41.3786 125 -42.4970 126 -42.3989 127 -42.3941 128 -42.1231 129 -41.9633 130 -41.5216 E-fermi : -3.4980 XC(G=0): -4.1598 alpha+bet : -3.3226 Fermi energy: -3.4980273043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9617 2.00000 2 -31.9617 2.00000 3 -31.5501 2.00000 4 -31.5501 2.00000 5 -31.4100 2.00000 6 -31.4049 2.00000 7 -31.0799 2.00000 8 -31.0765 2.00000 9 -27.3089 2.00000 10 -27.3083 2.00000 11 -26.7848 2.00000 12 -26.7827 2.00000 13 -26.7286 2.00000 14 -26.7282 2.00000 15 -26.2779 2.00000 16 -26.2759 2.00000 17 -24.5307 2.00000 18 -24.5307 2.00000 19 -23.9631 2.00000 20 -23.9631 2.00000 21 -23.9562 2.00000 22 -23.9560 2.00000 23 -23.7331 2.00000 24 -23.6684 2.00000 25 -23.4308 2.00000 26 -23.4177 2.00000 27 -23.4080 2.00000 28 -23.3961 2.00000 29 -23.3777 2.00000 30 -23.3439 2.00000 31 -23.1432 2.00000 32 -23.1426 2.00000 33 -23.0632 2.00000 34 -23.0570 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1.23436 0.032463 -0.085776 -0.020233 8.13229 1.93777 3.64735 -0.001531 0.059580 -0.063962 7.47142 14.08529 4.11779 0.006491 -0.020223 0.009253 7.22876 3.07604 3.07438 -0.028505 -0.075220 -0.032376 7.05986 12.97663 3.10249 0.037138 0.007625 0.042950 5.89624 0.10726 7.02646 -0.056714 0.052316 0.175003 4.33266 0.09969 6.96087 0.125384 0.031758 0.028035 ----------------------------------------------------------------------------------- total drift: 0.000025 -0.000022 0.000026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4583255450 eV energy without entropy= -679.4583255450 energy(sigma->0) = -679.45832554 d Force = 0.1397196E-01[ 0.165E-02, 0.263E-01] d Energy = 0.1369681E-01 0.275E-03 d Force = 0.5596637E+01[ 0.579E+01, 0.540E+01] d Ewald = 0.5596449E+01 0.188E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1752547E-01 (-0.6804500E+00) number of electron 560.0000047 magnetization augmentation part 34.7304499 magnetization free energy = -0.669807158763E+03 energy without entropy= -0.669807158763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1332773E-01 (-0.1565569E-01) number of electron 560.0000047 magnetization augmentation part 34.7318909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.669820486494E+03 energy without entropy= -0.669820486494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9091117E-03 (-0.4516561E-03) number of electron 560.0000047 magnetization augmentation part 34.7299073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.0825 1.6947 free energy = -0.669819577382E+03 energy without entropy= -0.669819577382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1443146E-03 (-0.2289034E-03) number of electron 560.0000047 magnetization augmentation part 34.7292417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.1627 0.9997 0.9997 free energy = -0.669819433067E+03 energy without entropy= -0.669819433067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4315336E-04 (-0.3809290E-04) number of electron 560.0000047 magnetization augmentation part 34.7292417 magnetization free energy = -0.669819476221E+03 energy without entropy= -0.669819476221E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8167 2 -39.2334 3 -38.3474 4 -38.6616 5 -38.8167 6 -39.2334 7 -38.6616 8 -38.3474 9 -42.3889 10 -42.5669 11 -43.6246 12 -43.3667 13 -43.7117 14 -43.7117 15 -43.3667 16 -43.6246 17 -97.8709 18 -98.3700 19 -98.3357 20 -98.9055 21 -98.3700 22 -97.8709 23 -98.9055 24 -98.3357 25 -97.4228 26 -97.2277 27 -97.3960 28 -96.8368 29 -97.4228 30 -97.2277 31 -96.8368 32 -97.3960 33 -77.6352 34 -78.7519 35 -77.8104 36 -77.9903 37 -77.1929 38 -78.0502 39 -77.4307 40 -77.7181 41 -78.1737 42 -78.5967 43 -78.3742 44 -78.5202 45 -77.6563 46 -78.1899 47 -77.7610 48 -78.2285 49 -79.4152 50 -79.8991 51 -78.3463 52 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----------------------------------------------------------------------------------------------- 0.369E-04 -.190E-04 0.436E-04 0.107E-12 -.831E-12 -.575E-11 -.799E-14 0.249E-13 -.266E-13 -.499E-06 -.356E-06 -.147E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34168 7.91530 3.85481 0.007571 0.085057 0.002929 5.32998 8.27183 6.16081 0.010614 0.029372 -0.043609 5.57208 13.15157 6.15121 -0.026535 0.002902 -0.023193 5.64295 2.74857 5.80898 -0.004132 0.004797 -0.026541 0.05992 0.11250 6.10591 -0.007571 -0.085057 -0.002929 3.07162 -0.24403 3.79991 -0.010614 -0.029372 0.043609 2.75865 5.27923 4.15175 0.004132 -0.004797 0.026541 2.82953 10.93183 3.80951 0.026535 -0.002902 0.023193 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.96587 4.15434 0.75230 -0.049529 -0.024080 0.045028 1.76430 13.08262 8.51344 0.025682 0.012053 0.040238 5.75294 0.36948 1.87177 0.049953 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0.007607 -0.023486 0.010340 7.22898 3.07566 3.07401 -0.026525 -0.076683 -0.029987 7.06003 12.97608 3.10232 0.045763 0.009475 0.058027 5.90035 0.11257 7.04869 -0.017338 0.080248 0.157433 4.33825 0.09972 6.95951 0.098888 0.050208 0.015140 ----------------------------------------------------------------------------------- total drift: 0.000036 -0.000019 0.000029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4891446467 eV energy without entropy= -679.4891446467 energy(sigma->0) = -679.48914465 d Force = 0.3076613E-01[ 0.208E-01, 0.407E-01] d Energy = 0.3081910E-01-0.530E-04 d Force = 0.1933977E+01[ 0.208E+01, 0.178E+01] d Ewald = 0.1933743E+01 0.234E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030819 1 .order -0.030766 -0.040724 -0.020808 (g-gl).g = 0.149E+00 g.g = 0.142E+00 gl.gl = 0.227E+00 g(Force) = 0.142E+00 g(Stress)= 0.000E+00 ortho = 0.713E-02 gamma = 0.65688 trial = 0.27721 opt step = 0.56684 (harmonic = 0.56684) maximal distance =0.04546972 next E = -679.499962 (d E = -0.04164) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3836902E-02 (-0.7417441E+00) number of electron 560.0000051 magnetization augmentation part 34.7273437 magnetization free energy = -0.669815596165E+03 energy without entropy= -0.669815596165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1444493E-01 (-0.1705530E-01) number of electron 560.0000051 magnetization augmentation part 34.7289340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 free energy = -0.669830041099E+03 energy without entropy= -0.669830041099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1073965E-02 (-0.4910767E-03) number of electron 560.0000051 magnetization augmentation part 34.7268665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 1.0728 1.7106 free energy = -0.669828967134E+03 energy without entropy= -0.669828967134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2396285E-03 (-0.2471353E-03) number of electron 560.0000051 magnetization augmentation part 34.7261301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.1737 0.9945 0.9945 free energy = -0.669828727505E+03 energy without entropy= -0.669828727505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1854084E-04 (-0.4162068E-04) number of electron 560.0000051 magnetization augmentation part 34.7261301 magnetization free energy = -0.669828746046E+03 energy without entropy= -0.669828746046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8140 2 -39.2289 3 -38.3439 4 -38.6570 5 -38.8140 6 -39.2289 7 -38.6570 8 -38.3439 9 -42.3705 10 -42.5406 11 -43.6079 12 -43.3554 13 -43.6859 14 -43.6859 15 -43.3554 16 -43.6079 17 -97.8722 18 -98.3758 19 -98.3425 20 -98.8925 21 -98.3758 22 -97.8722 23 -98.8925 24 -98.3425 25 -97.4019 26 -97.2276 27 -97.3871 28 -96.8408 29 -97.4019 30 -97.2276 31 -96.8408 32 -97.3871 33 -77.7010 34 -78.7314 35 -77.8000 36 -77.9861 37 -77.2072 38 -78.0543 39 -77.4349 40 -77.7664 41 -78.1488 42 -78.5866 43 -78.3522 44 -78.4788 45 -77.6497 46 -78.1543 47 -77.7630 48 -78.2494 49 -79.4160 50 -79.9098 51 -78.3411 52 -78.7574 53 -78.4135 54 -78.0741 55 -77.9711 56 -79.2771 57 -78.6570 58 -78.9279 59 -77.7906 60 -78.7314 61 -77.7010 62 -77.9861 63 -77.8000 64 -78.0543 65 -77.2072 66 -77.7664 67 -77.4349 68 -78.5866 69 -78.1488 70 -78.4788 71 -78.3522 72 -78.1542 73 -77.6497 74 -78.2494 75 -77.7630 76 -79.4160 77 -79.9099 78 -78.7574 79 -78.3411 80 -78.0741 81 -78.4135 82 -79.2771 83 -77.9711 84 -78.9279 85 -78.6570 86 -77.7906 87 -42.4233 88 -43.0911 89 -43.3268 90 -43.6931 91 -42.2228 92 -41.9099 93 -41.1543 94 -42.1146 95 -41.2869 96 -41.7551 97 -41.6781 98 -41.6291 99 -41.6101 100 -42.8760 101 -41.4216 102 -42.5152 103 -42.3726 104 -42.4962 105 -42.0790 106 -42.3600 107 -41.9714 108 -41.5420 109 -42.4232 110 -43.0911 111 -43.3269 112 -43.6931 113 -41.9099 114 -42.2228 115 -42.1146 116 -41.1544 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-0.024791 -0.075071 -0.021476 8.15069 1.94727 3.63167 0.052273 -0.080979 -0.089843 7.47044 14.08507 4.11717 0.008405 -0.026030 0.011272 7.22921 3.07526 3.07363 -0.023677 -0.079050 -0.026897 7.06022 12.97551 3.10214 0.054732 0.011667 0.074150 5.90464 0.11812 7.07193 0.004293 0.098329 0.147590 4.34409 0.09975 6.95808 0.071611 0.070153 0.001469 ----------------------------------------------------------------------------------- total drift: 0.000042 -0.000006 0.000018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4994167716 eV energy without entropy= -679.4994167716 energy(sigma->0) = -679.49941677 d Force = 0.1033453E-01[-0.107E-02, 0.217E-01] d Energy = 0.1027212E-01 0.624E-04 d Force = 0.2341561E+01[ 0.251E+01, 0.218E+01] d Ewald = 0.2341358E+01 0.203E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1237925E-01 (-0.7664380E+00) number of electron 560.0000057 magnetization augmentation part 34.7256189 magnetization free energy = -0.669841106752E+03 energy without entropy= -0.669841106752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1545718E-01 (-0.1724410E-01) number of electron 560.0000057 magnetization augmentation part 34.7278152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 free energy = -0.669856563934E+03 energy without entropy= -0.669856563934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9012012E-03 (-0.3890825E-03) number of electron 560.0000057 magnetization augmentation part 34.7260481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 1.0412 1.9993 free energy = -0.669855662733E+03 energy without entropy= -0.669855662733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9992211E-04 (-0.3139463E-03) number of electron 560.0000057 magnetization augmentation part 34.7247052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 2.2333 0.9381 0.9381 free energy = -0.669855562811E+03 energy without entropy= -0.669855562811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1783510E-04 (-0.4947216E-04) number of electron 560.0000057 magnetization augmentation part 34.7247052 magnetization free energy = -0.669855580646E+03 energy without entropy= -0.669855580646E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8152 2 -39.2267 3 -38.3393 4 -38.6538 5 -38.8152 6 -39.2267 7 -38.6538 8 -38.3393 9 -42.3750 10 -42.5436 11 -43.5903 12 -43.3626 13 -43.6733 14 -43.6733 15 -43.3626 16 -43.5903 17 -97.8704 18 -98.3826 19 -98.3494 20 -98.8786 21 -98.3826 22 -97.8704 23 -98.8786 24 -98.3494 25 -97.3892 26 -97.2324 27 -97.3873 28 -96.8418 29 -97.3892 30 -97.2324 31 -96.8418 32 -97.3873 33 -77.6855 34 -78.7060 35 -77.8071 36 -77.9855 37 -77.2073 38 -78.0646 39 -77.4300 40 -77.7708 41 -78.1463 42 -78.5766 43 -78.3718 44 -78.4705 45 -77.6449 46 -78.1590 47 -77.7733 48 -78.2432 49 -79.4280 50 -79.9119 51 -78.3498 52 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----------------------------------------------------------------------------------------------- 0.438E-04 0.188E-04 -.286E-04 0.121E-12 0.206E-12 -.114E-12 -.888E-14 -.426E-13 0.266E-14 -.590E-06 -.284E-05 0.209E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34098 7.91811 3.85565 0.012709 0.074224 0.009343 5.33829 8.28113 6.16789 0.008270 0.028002 -0.042802 5.57394 13.15799 6.15100 -0.029049 -0.003110 -0.031833 5.64692 2.74595 5.80343 0.006824 0.003922 -0.021597 0.06062 0.10969 6.10507 -0.012709 -0.074224 -0.009343 3.06331 -0.25333 3.79283 -0.008270 -0.028002 0.042802 2.75468 5.28185 4.15729 -0.006824 -0.003922 0.021597 2.82766 10.92541 3.80972 0.029049 0.003110 0.031833 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.96168 4.15048 0.75182 0.014678 -0.056007 0.072785 1.76609 13.08262 8.51596 -0.003281 0.023572 0.017832 5.75153 0.36660 1.87371 0.007076 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0.024281 0.014063 7.22915 3.07396 3.07295 -0.015263 -0.071060 -0.008518 7.06103 12.97511 3.10283 0.018561 0.007128 0.011666 5.90873 0.12450 7.09556 -0.015117 0.081807 0.161441 4.35043 0.10060 6.95675 0.062611 0.070087 0.007141 ----------------------------------------------------------------------------------- total drift: 0.000043 0.000016 -0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5270981293 eV energy without entropy= -679.5270981293 energy(sigma->0) = -679.52709813 d Force = 0.2774015E-01[ 0.213E-01, 0.342E-01] d Energy = 0.2768136E-01 0.588E-04 d Force = 0.1864929E+01[ 0.200E+01, 0.173E+01] d Ewald = 0.1865094E+01-0.165E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027681 1 .order -0.027740 -0.034164 -0.021316 (g-gl).g = 0.161E+00 g.g = 0.146E+00 gl.gl = 0.142E+00 g(Force) = 0.146E+00 g(Stress)= 0.000E+00 ortho =-0.370E-02 gamma = 1.13316 trial = 0.24112 opt step = 0.64118 (harmonic = 0.64118) maximal distance =0.06284720 next E = -679.544841 (d E = -0.04542) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2242977E-01 (-0.2107441E+01) number of electron 560.0000041 magnetization augmentation part 34.7229737 magnetization free energy = -0.669833133039E+03 energy without entropy= -0.669833133039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4274716E-01 (-0.4791562E-01) number of electron 560.0000041 magnetization augmentation part 34.7274188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.669875880196E+03 energy without entropy= -0.669875880196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2572334E-02 (-0.1083030E-02) number of electron 560.0000041 magnetization augmentation part 34.7234409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0412 1.9902 free energy = -0.669873307862E+03 energy without entropy= -0.669873307862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3866644E-03 (-0.8757337E-03) number of electron 560.0000041 magnetization augmentation part 34.7207533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.2262 0.9321 0.9321 free energy = -0.669872921198E+03 energy without entropy= -0.669872921198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7829956E-05 (-0.1353954E-03) number of electron 560.0000041 magnetization augmentation part 34.7217807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.4256 1.0448 1.0448 0.8361 free energy = -0.669872929028E+03 energy without entropy= -0.669872929028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4919925E-04 (-0.4855861E-04) number of electron 560.0000041 magnetization augmentation part 34.7217807 magnetization free energy = -0.669872978227E+03 energy without entropy= -0.669872978227E+03 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34052 7.92115 3.85642 0.017072 0.066638 0.009989 5.34508 8.28890 6.17315 0.006533 0.021041 -0.038109 5.57519 13.16322 6.15049 -0.032022 -0.005710 -0.031747 5.65018 2.74389 5.79875 0.008788 -0.001146 -0.017085 0.06108 0.10665 6.10431 -0.017072 -0.066638 -0.009989 3.05652 -0.26110 3.78758 -0.006533 -0.021041 0.038109 2.75142 5.28391 4.16198 -0.008788 0.001146 0.017085 2.82641 10.92018 3.81024 0.032022 0.005710 0.031747 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.95809 4.14699 0.75206 0.066959 -0.084735 0.090007 1.76761 13.08273 8.51825 -0.018460 0.044136 0.002624 5.75076 0.36408 1.87473 -0.045874 0.036630 -0.023298 2.65084 7.66372 8.08600 0.045874 -0.036630 0.023298 6.63399 11.00067 1.44248 0.018460 -0.044136 -0.002624 6.44351 3.88081 9.20867 -0.066959 0.084735 -0.090007 8.49449 13.59804 7.89507 0.046359 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0.066685 0.020665 ----------------------------------------------------------------------------------- total drift: 0.000019 0.000038 -0.000079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5457929464 eV energy without entropy= -679.5457929464 energy(sigma->0) = -679.54579295 d Force = 0.1831349E-01[ 0.126E-02, 0.354E-01] d Energy = 0.1869482E-01-0.381E-03 d Force = 0.3681216E+01[ 0.405E+01, 0.332E+01] d Ewald = 0.3682339E+01-0.112E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1811086E-01 (-0.8055951E+00) number of electron 560.0000032 magnetization augmentation part 34.7341234 magnetization free energy = -0.669891039887E+03 energy without entropy= -0.669891039887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1714708E-01 (-0.1878315E-01) number of electron 560.0000031 magnetization augmentation part 34.7326256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 1.0264 free energy = -0.669908186965E+03 energy without entropy= -0.669908186965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9453907E-03 (-0.4081164E-03) number of electron 560.0000031 magnetization augmentation part 34.7327517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 1.0360 2.0129 free energy = -0.669907241574E+03 energy without entropy= -0.669907241574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1160845E-03 (-0.2944746E-03) number of electron 560.0000032 magnetization augmentation part 34.7334477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.2310 0.9692 0.9692 free energy = -0.669907125490E+03 energy without entropy= -0.669907125490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2949152E-04 (-0.4979612E-04) number of electron 560.0000032 magnetization augmentation part 34.7334477 magnetization free energy = -0.669907154981E+03 energy without entropy= -0.669907154981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251740 Edisp (eV): -9.67204 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 105067.74831104309.28736************ -568.89514 131.91010 696.62352 Hartree114072.14724113587.83825************ -336.50684 -3.18405 446.81049 E(xc) -2505.49289 -2507.75857 -2507.62996 -0.40816 0.10683 2.70759 Local ************************213309.89031 876.18803 -105.09242 -1077.01998 n-local -670.57052 -677.06723 -678.53308 -3.64055 5.08605 -2.26394 augment 151.07241 157.72172 165.49264 1.56272 -2.33655 -3.31298 Kinetic 10138.74692 10255.81936 10315.60299 37.60801 -25.45219 -65.16834 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99975 -10.39236 -7.90545 -0.61796 0.20228 0.68601 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-0.059585 0.96650 13.47326 3.12939 0.006673 -0.014152 -0.015795 5.64511 6.80498 1.33430 -0.016960 0.013822 -0.068441 6.30588 8.59347 0.22233 -0.091186 -0.044348 0.027760 6.87625 6.58461 0.45959 -0.076647 -0.061645 0.020004 7.72531 9.21244 0.41704 0.050155 0.041797 0.006700 0.97485 1.82313 0.71112 0.014803 -0.070562 -0.035122 0.33855 12.98681 1.28872 0.039483 0.060782 -0.013628 2.53050 1.67793 0.61484 0.025191 -0.030964 0.047432 1.86226 13.27198 1.23617 -0.013143 -0.046941 -0.006611 8.18600 1.96039 3.59945 0.008343 0.037813 -0.013056 7.46880 14.08525 4.11684 -0.017686 0.059880 0.007464 7.22898 3.06958 3.07149 -0.030918 -0.029004 -0.016933 7.06252 12.97400 3.10320 -0.028874 0.004539 -0.072326 5.91809 0.14186 7.16187 -0.046660 0.042248 0.193521 4.36822 0.10389 6.95352 0.093089 0.029439 0.059226 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000030 -0.000089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5791961369 eV energy without entropy= -679.5791961369 energy(sigma->0) = -679.57919614 d Force = 0.3336395E-01[ 0.213E-01, 0.454E-01] d Energy = 0.3340319E-01-0.392E-04 d Force =-0.1657523E+02[-0.165E+02,-0.167E+02] d Ewald =-0.1657539E+02 0.160E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033403 1 .order -0.033364 -0.045381 -0.021347 (g-gl).g = 0.111E+00 g.g = 0.139E+00 gl.gl = 0.146E+00 g(Force) = 0.139E+00 g(Stress)= 0.000E+00 ortho = 0.315E-02 gamma = 0.76223 trial = 0.32113 opt step = 0.60636 (harmonic = 0.60636) maximal distance =0.05115523 next E = -679.588637 (d E = -0.04284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2468254E-02 (-0.6349089E+00) number of electron 560.0000011 magnetization augmentation part 34.7429833 magnetization free energy = -0.669904657236E+03 energy without entropy= -0.669904657236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1352034E-01 (-0.1482719E-01) number of electron 560.0000011 magnetization augmentation part 34.7414700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 1.0269 free energy = -0.669918177573E+03 energy without entropy= -0.669918177573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7720322E-03 (-0.3187353E-03) number of electron 560.0000011 magnetization augmentation part 34.7416892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 1.0294 2.0579 free energy = -0.669917405541E+03 energy without entropy= -0.669917405541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1007370E-03 (-0.2474148E-03) number of electron 560.0000011 magnetization augmentation part 34.7424408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.2407 0.9662 0.9662 free energy = -0.669917304804E+03 energy without entropy= -0.669917304804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1632229E-04 (-0.4287086E-04) number of electron 560.0000011 magnetization augmentation part 34.7424408 magnetization free energy = -0.669917321126E+03 energy without entropy= -0.669917321126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8248 2 -39.2186 3 -38.3049 4 -38.6307 5 -38.8248 6 -39.2186 7 -38.6307 8 -38.3049 9 -42.4127 10 -42.5893 11 -43.5438 12 -43.3695 13 -43.6639 14 -43.6639 15 -43.3696 16 -43.5438 17 -97.8507 18 -98.3848 19 -98.3342 20 -98.8490 21 -98.3848 22 -97.8507 23 -98.8490 24 -98.3342 25 -97.3506 26 -97.2590 27 -97.3926 28 -96.8420 29 -97.3506 30 -97.2590 31 -96.8420 32 -97.3926 33 -77.5917 34 -78.6915 35 -77.7853 36 -77.9827 37 -77.1804 38 -78.0288 39 -77.3981 40 -77.7971 41 -78.1798 42 -78.5479 43 -78.4044 44 -78.4820 45 -77.6468 46 -78.1927 47 -77.7493 48 -78.1648 49 -79.4850 50 -79.9290 51 -78.3856 52 -78.8144 53 -78.4570 54 -78.0271 55 -77.9277 56 -79.2599 57 -78.6748 58 -78.9185 59 -77.7552 60 -78.6915 61 -77.5917 62 -77.9827 63 -77.7853 64 -78.0288 65 -77.1804 66 -77.7971 67 -77.3981 68 -78.5479 69 -78.1798 70 -78.4820 71 -78.4043 72 -78.1927 73 -77.6468 74 -78.1648 75 -77.7493 76 -79.4850 77 -79.9290 78 -78.8144 79 -78.3856 80 -78.0271 81 -78.4570 82 -79.2599 83 -77.9277 84 -78.9185 85 -78.6748 86 -77.7552 87 -42.4845 88 -43.1845 89 -43.3521 90 -43.6202 91 -42.1770 92 -42.0473 93 -41.3680 94 -42.2592 95 -41.3731 96 -41.6267 97 -41.8059 98 -41.6058 99 -41.6056 100 -42.8206 101 -41.3633 102 -42.5180 103 -42.3892 104 -42.3796 105 -42.1493 106 -42.3762 107 -41.8856 108 -41.4835 109 -42.4845 110 -43.1845 111 -43.3521 112 -43.6203 113 -42.0473 114 -42.1770 115 -42.2592 116 -41.3680 117 -41.6267 118 -41.3731 119 -41.6058 120 -41.8059 121 -42.8205 122 -41.6057 123 -42.5179 124 -41.3633 125 -42.3797 126 -42.3892 127 -42.3761 128 -42.1493 129 -41.8857 130 -41.4835 E-fermi : -3.4894 XC(G=0): -4.1603 alpha+bet : -3.3226 Fermi energy: -3.4894394376 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4496 2.00000 53 -22.3546 2.00000 54 -22.3450 2.00000 55 -22.2290 2.00000 56 -22.2284 2.00000 57 -22.1373 2.00000 58 -22.1371 2.00000 59 -22.0666 2.00000 60 -22.0588 2.00000 61 -22.0067 2.00000 62 -22.0053 2.00000 63 -17.0915 2.00000 64 -17.0911 2.00000 65 -16.9920 2.00000 66 -16.9913 2.00000 67 -16.8851 2.00000 68 -16.8832 2.00000 69 -16.5187 2.00000 70 -16.5179 2.00000 71 -15.5115 2.00000 72 -15.5100 2.00000 73 -15.4204 2.00000 74 -15.4204 2.00000 75 -15.3918 2.00000 76 -15.3915 2.00000 77 -15.1057 2.00000 78 -15.1053 2.00000 79 -15.0536 2.00000 80 -15.0535 2.00000 81 -15.0380 2.00000 82 -15.0364 2.00000 83 -14.9856 2.00000 84 -14.9358 2.00000 85 -14.9184 2.00000 86 -14.9138 2.00000 87 -14.8703 2.00000 88 -14.8450 2.00000 89 -14.5989 2.00000 90 -14.5801 2.00000 91 -14.5557 2.00000 92 -14.5550 2.00000 93 -14.5322 2.00000 94 -14.5024 2.00000 95 -12.9531 2.00000 96 -12.9452 2.00000 97 -12.6535 2.00000 98 -12.6438 2.00000 99 -12.6323 2.00000 100 -12.6155 2.00000 101 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2.00000 150 -9.0391 2.00000 151 -8.9854 2.00000 152 -8.8952 2.00000 153 -8.8721 2.00000 154 -8.8088 2.00000 155 -8.7589 2.00000 156 -8.6539 2.00000 157 -8.6481 2.00000 158 -8.4216 2.00000 159 -8.3483 2.00000 160 -8.2540 2.00000 161 -8.2369 2.00000 162 -8.1977 2.00000 163 -8.0876 2.00000 164 -7.9190 2.00000 165 -7.9152 2.00000 166 -7.8450 2.00000 167 -7.5279 2.00000 168 -7.5020 2.00000 169 -7.2520 2.00000 170 -7.2476 2.00000 171 -7.2269 2.00000 172 -7.2109 2.00000 173 -7.1753 2.00000 174 -7.1720 2.00000 175 -7.1413 2.00000 176 -7.0751 2.00000 177 -7.0377 2.00000 178 -7.0353 2.00000 179 -7.0080 2.00000 180 -6.9418 2.00000 181 -6.8734 2.00000 182 -6.8353 2.00000 183 -6.8261 2.00000 184 -6.7897 2.00000 185 -6.7785 2.00000 186 -6.7355 2.00000 187 -6.7321 2.00000 188 -6.7096 2.00000 189 -6.6914 2.00000 190 -6.6687 2.00000 191 -6.6160 2.00000 192 -6.5922 2.00000 193 -6.5566 2.00000 194 -6.5281 2.00000 195 -6.5115 2.00000 196 -6.4931 2.00000 197 -6.4764 2.00000 198 -6.4717 2.00000 199 -6.4101 2.00000 200 -6.4087 2.00000 201 -6.3676 2.00000 202 -6.3362 2.00000 203 -6.2949 2.00000 204 -6.2891 2.00000 205 -6.2214 2.00000 206 -6.1951 2.00000 207 -6.1754 2.00000 208 -6.1421 2.00000 209 -6.1216 2.00000 210 -6.1008 2.00000 211 -6.0826 2.00000 212 -6.0819 2.00000 213 -6.0146 2.00000 214 -5.9195 2.00000 215 -5.8605 2.00000 216 -5.8438 2.00000 217 -5.8139 2.00000 218 -5.7565 2.00000 219 -5.7202 2.00000 220 -5.7160 2.00000 221 -5.6649 2.00000 222 -5.6612 2.00000 223 -5.6453 2.00000 224 -5.6271 2.00000 225 -5.5994 2.00000 226 -5.5224 2.00000 227 -5.5021 2.00000 228 -5.4729 2.00000 229 -5.3226 2.00000 230 -5.3216 2.00000 231 -5.3125 2.00000 232 -5.2649 2.00000 233 -5.2593 2.00000 234 -5.2126 2.00000 235 -5.1216 2.00000 236 -5.1176 2.00000 237 -5.0705 2.00000 238 -5.0588 2.00000 239 -5.0414 2.00000 240 -5.0281 2.00000 241 -4.9750 2.00000 242 -4.9613 2.00000 243 -4.9061 2.00000 244 -4.8687 2.00000 245 -4.8465 2.00000 246 -4.8402 2.00000 247 -4.8363 2.00000 248 -4.8289 2.00000 249 -4.8227 2.00000 250 -4.8144 2.00000 251 -4.8126 2.00000 252 -4.7983 2.00000 253 -4.7470 2.00000 254 -4.7254 2.00000 255 -4.6922 2.00000 256 -4.6919 2.00000 257 -4.6784 2.00000 258 -4.6431 2.00000 259 -4.6339 2.00000 260 -4.6318 2.00000 261 -4.5005 2.00000 262 -4.4865 2.00000 263 -4.4323 2.00000 264 -4.4283 2.00000 265 -4.4098 2.00000 266 -4.3991 2.00000 267 -4.3970 2.00000 268 -4.3760 2.00000 269 -4.3550 2.00000 270 -4.3365 2.00000 271 -4.3126 2.00000 272 -4.2943 2.00000 273 -4.1612 2.00000 274 -4.1427 2.00000 275 -4.1156 2.00000 276 -4.1076 2.00000 277 -4.0323 2.00000 278 -4.0210 2.00000 279 -3.7501 2.00000 280 -3.7480 2.00000 281 0.7184 0.00000 282 1.0049 0.00000 283 1.4021 0.00000 284 1.4237 0.00000 285 1.8029 0.00000 286 1.8307 0.00000 287 2.0641 0.00000 288 2.4040 0.00000 289 2.6634 0.00000 290 2.6831 0.00000 291 2.7009 0.00000 292 2.7114 0.00000 293 2.7945 0.00000 294 2.8035 0.00000 295 2.8813 0.00000 296 3.0200 0.00000 297 3.0212 0.00000 298 3.0497 0.00000 299 3.1182 0.00000 300 3.1478 0.00000 301 3.2326 0.00000 302 3.2720 0.00000 303 3.3118 0.00000 304 3.3125 0.00000 305 3.3491 0.00000 306 3.3610 0.00000 307 3.3859 0.00000 308 3.4022 0.00000 309 3.4444 0.00000 310 3.4732 0.00000 311 3.5278 0.00000 312 3.5510 0.00000 313 3.5779 0.00000 314 3.5901 0.00000 315 3.6350 0.00000 316 3.7118 0.00000 317 3.7264 0.00000 318 3.7986 0.00000 319 3.8474 0.00000 320 3.8714 0.00000 321 3.9147 0.00000 322 3.9353 0.00000 323 3.9450 0.00000 324 4.0448 0.00000 325 4.0672 0.00000 326 4.1004 0.00000 327 4.1075 0.00000 328 4.1108 0.00000 329 4.1332 0.00000 330 4.1602 0.00000 331 4.1746 0.00000 332 4.2373 0.00000 333 4.2830 0.00000 334 4.2900 0.00000 335 4.3007 0.00000 336 4.3144 0.00000 337 4.3439 0.00000 338 4.3955 0.00000 339 4.4200 0.00000 340 4.4467 0.00000 341 4.4565 0.00000 342 4.4760 0.00000 343 4.4986 0.00000 344 4.5300 0.00000 345 4.5359 0.00000 346 4.6003 0.00000 347 4.6248 0.00000 348 4.6329 0.00000 349 4.6473 0.00000 350 4.6764 0.00000 351 4.6898 0.00000 352 4.7288 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9460 2.00000 2 -31.9460 2.00000 3 -31.5573 2.00000 4 -31.5572 2.00000 5 -31.3768 2.00000 6 -31.3718 2.00000 7 -31.0344 2.00000 8 -31.0312 2.00000 9 -27.2625 2.00000 10 -27.2620 2.00000 11 -26.8071 2.00000 12 -26.8051 2.00000 13 -26.6845 2.00000 14 -26.6842 2.00000 15 -26.2894 2.00000 16 -26.2876 2.00000 17 -24.5734 2.00000 18 -24.5734 2.00000 19 -24.0771 2.00000 20 -24.0771 2.00000 21 -23.9341 2.00000 22 -23.9340 2.00000 23 -23.7116 2.00000 24 -23.6230 2.00000 25 -23.4673 2.00000 26 -23.4354 2.00000 27 -23.4240 2.00000 28 -23.3980 2.00000 29 -23.3279 2.00000 30 -23.3224 2.00000 31 -23.1921 2.00000 32 -23.1919 2.00000 33 -23.0841 2.00000 34 -23.0700 2.00000 35 -23.0105 2.00000 36 -23.0046 2.00000 37 -22.8336 2.00000 38 -22.8332 2.00000 39 -22.7693 2.00000 40 -22.7672 2.00000 41 -22.7189 2.00000 42 -22.7147 2.00000 43 -22.6359 2.00000 44 -22.6345 2.00000 45 -22.5806 2.00000 46 -22.5604 2.00000 47 -22.5452 2.00000 48 -22.5445 2.00000 49 -22.4866 2.00000 50 -22.4865 2.00000 51 -22.4508 2.00000 52 -22.4507 2.00000 53 -22.3435 2.00000 54 -22.3410 2.00000 55 -22.2290 2.00000 56 -22.2285 2.00000 57 -22.1376 2.00000 58 -22.1376 2.00000 59 -22.0677 2.00000 60 -22.0624 2.00000 61 -22.0078 2.00000 62 -22.0056 2.00000 63 -17.0919 2.00000 64 -17.0907 2.00000 65 -17.0103 2.00000 66 -17.0087 2.00000 67 -16.8642 2.00000 68 -16.8630 2.00000 69 -16.5179 2.00000 70 -16.5178 2.00000 71 -15.5132 2.00000 72 -15.5120 2.00000 73 -15.4208 2.00000 74 -15.4207 2.00000 75 -15.3943 2.00000 76 -15.3941 2.00000 77 -15.1050 2.00000 78 -15.1048 2.00000 79 -15.0536 2.00000 80 -15.0534 2.00000 81 -15.0414 2.00000 82 -15.0372 2.00000 83 -14.9854 2.00000 84 -14.9362 2.00000 85 -14.9186 2.00000 86 -14.9129 2.00000 87 -14.8680 2.00000 88 -14.8442 2.00000 89 -14.5999 2.00000 90 -14.5802 2.00000 91 -14.5547 2.00000 92 -14.5546 2.00000 93 -14.5317 2.00000 94 -14.5027 2.00000 95 -12.9517 2.00000 96 -12.9442 2.00000 97 -12.6405 2.00000 98 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----------------------------------------------------------------------------------- total drift: -0.000017 0.000034 -0.000073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5886131652 eV energy without entropy= -679.5886131652 energy(sigma->0) = -679.58861317 d Force = 0.9371492E-02[-0.217E-03, 0.190E-01] d Energy = 0.9417028E-02-0.455E-04 d Force =-0.1451876E+02[-0.144E+02,-0.146E+02] d Ewald =-0.1451881E+02 0.425E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2048288E-01 (-0.6038389E+00) number of electron 560.0000003 magnetization augmentation part 34.7500505 magnetization free energy = -0.669937787688E+03 energy without entropy= -0.669937787688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1193328E-01 (-0.1344370E-01) number of electron 560.0000003 magnetization augmentation part 34.7474806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.669949720968E+03 energy without entropy= -0.669949720968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7181223E-03 (-0.3270801E-03) number of electron 560.0000003 magnetization augmentation part 34.7486761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0142 1.9331 free energy = -0.669949002846E+03 energy without entropy= -0.669949002846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5559879E-04 (-0.2583580E-03) number of electron 560.0000003 magnetization augmentation part 34.7496114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.1951 0.9414 0.9414 free energy = -0.669948947247E+03 energy without entropy= -0.669948947247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1169937E-04 (-0.4331564E-04) number of electron 560.0000003 magnetization augmentation part 34.7496114 magnetization free energy = -0.669948958947E+03 energy without entropy= -0.669948958947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.105123 0.056691 -0.006368 3.79492 9.25884 8.42290 -0.086832 -0.110151 0.068911 4.49767 6.61920 8.22773 0.023107 -0.001982 -0.085209 2.35933 11.21161 8.31678 -0.083265 -0.019214 -0.008591 2.45507 5.45558 8.15362 -0.143641 0.014883 -0.031691 8.63292 13.56696 6.38883 -0.008662 -0.002368 -0.041217 8.79994 2.67013 6.52988 0.083023 -0.056564 -0.256219 4.01116 10.77805 6.54255 0.005245 0.024840 0.086245 4.14134 4.99944 6.41123 -0.039046 0.034919 0.171601 0.98095 8.40360 8.90655 -0.096461 0.052940 0.040839 2.23946 5.57462 -0.66884 0.277324 -0.100071 -0.147466 7.55151 10.89216 5.86629 -0.026186 0.065085 -0.416647 7.32304 5.02010 5.65660 0.055752 -0.157935 0.024507 1.60950 14.60890 9.78994 0.197617 -0.077189 0.049893 2.43936 1.07689 9.53124 -0.049855 -0.070331 -0.025410 7.38853 10.40298 8.45043 -0.056696 0.020178 -0.029318 6.64308 5.84076 9.70222 0.086283 0.072988 -0.005316 0.84485 10.95753 6.01790 0.016147 -0.045834 -0.011585 0.62188 5.20589 6.11133 -0.064508 0.108999 0.069164 3.27934 8.39959 2.56935 0.003420 -0.002306 0.089928 3.86966 3.83036 1.29866 -0.119921 0.045762 -0.099417 3.66511 12.59861 1.18748 0.002401 0.005169 0.052108 0.02905 3.97878 1.43756 -0.151146 0.017286 -0.117252 8.54440 11.54108 1.51533 -0.045544 0.055249 -0.010410 1.36806 5.88277 1.85385 -0.072924 0.071613 -0.091514 1.26259 10.79122 1.65174 -0.050815 -0.006808 0.001732 8.58381 6.21887 1.25542 0.105123 -0.056691 0.006368 9.02790 9.16216 1.59396 0.067517 -0.088919 0.006177 3.90394 1.40860 1.73300 -0.023107 0.001982 0.085209 4.60668 14.82456 1.53783 0.086832 0.110151 -0.068911 5.94653 2.57222 1.80710 0.143641 -0.014883 0.031691 6.04227 12.87179 1.64395 0.083265 0.019214 0.008591 9.20349 5.35767 3.43085 -0.083023 0.056564 0.256219 9.37051 10.51644 3.57189 0.008662 0.002368 0.041217 4.26026 3.02836 3.54949 0.039046 -0.034919 -0.171601 4.39045 13.30535 3.41817 -0.005245 -0.024840 -0.086245 7.42065 -0.37580 1.05417 0.096461 -0.052940 -0.040839 6.16215 2.45318 10.62957 -0.277324 0.100071 0.147466 1.07856 3.00770 4.30413 -0.055752 0.157935 -0.024507 0.85009 13.19124 4.09443 0.026186 -0.065085 0.416647 5.96224 6.95091 0.42949 0.049855 0.070331 0.025410 6.79210 9.47450 0.17079 -0.197617 0.077189 -0.049893 1.75852 2.18704 0.25850 -0.086283 -0.072988 0.005316 1.01308 13.68042 1.51029 0.056696 -0.020178 0.029318 7.77972 2.82191 3.84940 0.064508 -0.108999 -0.069164 7.55676 13.12587 3.94282 -0.016147 0.045834 0.011585 5.12226 -0.37179 7.39138 -0.003420 0.002306 -0.089928 0.13443 8.18954 8.42157 -0.027435 -0.081234 -0.005643 1.00584 9.37748 8.98660 0.105525 0.053108 0.031694 1.98574 6.35902 -0.13687 -0.021335 0.127549 -0.008175 3.15158 5.73372 -0.98062 -0.093832 0.034671 0.020064 6.86638 10.55732 5.24050 0.047492 0.031614 0.105669 6.73908 5.45310 4.97129 -0.097280 0.055030 -0.080114 7.43517 10.61318 6.82626 -0.070749 -0.072123 0.251300 7.56820 5.74010 6.29507 -0.000390 0.046689 0.071172 2.10158 15.48939 9.73172 0.043656 0.038707 -0.033933 2.73380 1.21850 8.60275 0.068388 -0.008971 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-0.046689 -0.071172 0.96643 13.47022 3.13446 0.070749 0.072123 -0.251300 5.66781 6.80930 1.35797 -0.068388 0.008971 0.001468 6.30002 8.59401 0.22900 -0.043656 -0.038707 0.033933 6.87327 6.57861 0.45704 -0.033472 -0.054244 0.011627 7.72134 9.21236 0.41267 0.208552 -0.022803 0.052681 0.97035 1.81712 0.71293 0.054918 -0.064616 -0.043409 0.35201 12.98883 1.28325 -0.011794 0.039814 -0.015007 2.52861 1.67365 0.61545 0.023912 -0.045819 0.064005 1.87078 13.27359 1.23635 0.027924 -0.044871 -0.005246 8.20304 1.96703 3.58371 -0.000410 0.049101 0.003340 7.46753 14.08757 4.11703 -0.016777 -0.017239 -0.009365 7.22833 3.06576 3.07044 -0.065031 0.002949 -0.063893 7.06261 12.97335 3.10139 0.012878 0.020737 -0.000703 5.92221 0.15378 7.20969 -0.019405 0.037870 0.201765 4.38176 0.10705 6.95266 0.102201 -0.003515 0.090564 ----------------------------------------------------------------------------------- total drift: -0.000031 0.000043 -0.000033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6197459390 eV energy without entropy= -679.6197459390 energy(sigma->0) = -679.61974594 d Force = 0.3110142E-01[ 0.271E-01, 0.351E-01] d Energy = 0.3113277E-01-0.314E-04 d Force =-0.1123139E+02[-0.111E+02,-0.113E+02] d Ewald =-0.1123147E+02 0.765E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031133 1 .order -0.031101 -0.035134 -0.027068 (g-gl).g = 0.187E+00 g.g = 0.183E+00 gl.gl = 0.139E+00 g(Force) = 0.183E+00 g(Stress)= 0.000E+00 ortho =-0.761E-03 gamma = 1.34303 trial = 0.19342 opt step = 0.77369 (harmonic = 0.84252) maximal distance =0.09502683 next E = -679.665133 (d E = -0.07652) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5602628E-01 (-0.5424705E+01) number of electron 560.0000024 magnetization augmentation part 34.7715684 magnetization free energy = -0.669892920965E+03 energy without entropy= -0.669892920965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1076944E+00 (-0.1213773E+00) number of electron 560.0000024 magnetization augmentation part 34.7678248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.670000615374E+03 energy without entropy= -0.670000615374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6864540E-02 (-0.2994572E-02) number of electron 560.0000024 magnetization augmentation part 34.7671827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 1.0180 1.9104 free energy = -0.669993750834E+03 energy without entropy= -0.669993750834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9909012E-03 (-0.2259643E-02) number of electron 560.0000024 magnetization augmentation part 34.7678499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.1820 0.9452 0.9452 free energy = -0.669992759933E+03 energy without entropy= -0.669992759933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2346752E-04 (-0.3769934E-03) number of electron 560.0000024 magnetization augmentation part 34.7666328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.4094 1.0420 1.0420 0.8333 free energy = -0.669992736465E+03 energy without entropy= -0.669992736465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9784042E-04 (-0.8912587E-04) number of electron 560.0000024 magnetization augmentation part 34.7666328 magnetization free energy = -0.669992834306E+03 energy without entropy= -0.669992834306E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8044 2 -39.2092 3 -38.2730 4 -38.6512 5 -38.8044 6 -39.2092 7 -38.6512 8 -38.2730 9 -42.4028 10 -42.5666 11 -43.5511 12 -43.3144 13 -43.6310 14 -43.6310 15 -43.3144 16 -43.5511 17 -97.8342 18 -98.3677 19 -98.2937 20 -98.8588 21 -98.3678 22 -97.8343 23 -98.8588 24 -98.2937 25 -97.2971 26 -97.2700 27 -97.3646 28 -96.8553 29 -97.2971 30 -97.2700 31 -96.8553 32 -97.3646 33 -77.6540 34 -78.7004 35 -77.7439 36 -78.0418 37 -77.1814 38 -78.0608 39 -77.3916 40 -77.7411 41 -78.1270 42 -78.5426 43 -78.3440 44 -78.4536 45 -77.6161 46 -78.1318 47 -77.6968 48 -78.2326 49 -79.4849 50 -79.9486 51 -78.3921 52 -78.8268 53 -78.4522 54 -78.0297 55 -77.9505 56 -79.2507 57 -78.6246 58 -78.8718 59 -77.7384 60 -78.7004 61 -77.6540 62 -78.0418 63 -77.7439 64 -78.0608 65 -77.1814 66 -77.7411 67 -77.3916 68 -78.5426 69 -78.1270 70 -78.4536 71 -78.3440 72 -78.1318 73 -77.6161 74 -78.2326 75 -77.6968 76 -79.4849 77 -79.9486 78 -78.8269 79 -78.3921 80 -78.0297 81 -78.4522 82 -79.2507 83 -77.9505 84 -78.8718 85 -78.6246 86 -77.7384 87 -42.5224 88 -43.1589 89 -43.4193 90 -43.7423 91 -42.2504 92 -42.0399 93 -41.4229 94 -42.2545 95 -41.3333 96 -41.6384 97 -41.8339 98 -41.6481 99 -41.6622 100 -42.8397 101 -41.4039 102 -42.4907 103 -42.3091 104 -42.3465 105 -42.0241 106 -42.3542 107 -41.7841 108 -41.4923 109 -42.5224 110 -43.1589 111 -43.4192 112 -43.7423 113 -42.0399 114 -42.2505 115 -42.2545 116 -41.4229 117 -41.6383 118 -41.3333 119 -41.6482 120 -41.8338 121 -42.8397 122 -41.6623 123 -42.4907 124 -41.4039 125 -42.3465 126 -42.3091 127 -42.3542 128 -42.0241 129 -41.7841 130 -41.4923 E-fermi : -3.4776 XC(G=0): -4.1609 alpha+bet : -3.3226 Fermi energy: -3.4775639031 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9365 2.00000 2 -31.9365 2.00000 3 -31.5369 2.00000 4 -31.5368 2.00000 5 -31.3959 2.00000 6 -31.3910 2.00000 7 -31.0027 2.00000 8 -30.9995 2.00000 9 -27.2734 2.00000 10 -27.2729 2.00000 11 -26.8126 2.00000 12 -26.8106 2.00000 13 -26.7483 2.00000 14 -26.7480 2.00000 15 -26.2567 2.00000 16 -26.2548 2.00000 17 -24.6491 2.00000 18 -24.6491 2.00000 19 -24.0842 2.00000 20 -24.0842 2.00000 21 -23.9264 2.00000 22 -23.9263 2.00000 23 -23.6899 2.00000 24 -23.5963 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0.072731 0.96491 1.80778 0.71468 0.009577 -0.104737 0.000802 0.37157 12.99255 1.27524 -0.107321 -0.010685 -0.023284 2.52657 1.66677 0.61728 -0.038047 -0.027419 0.060496 1.88311 13.27521 1.23651 0.079620 -0.038451 -0.003119 8.22722 1.97776 3.56133 0.030415 -0.042821 -0.014189 7.46546 14.09112 4.11727 -0.013248 -0.117658 -0.030106 7.22654 3.06026 3.06818 -0.079560 0.018667 -0.094898 7.06252 12.97257 3.09804 0.097164 0.052848 0.149360 5.92774 0.17152 7.28096 -0.151626 -0.093948 0.231084 4.40302 0.11147 6.95282 0.031215 -0.001816 0.082025 ----------------------------------------------------------------------------------- total drift: -0.000037 0.000093 0.000062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6617636816 eV energy without entropy= -679.6617636816 energy(sigma->0) = -679.66176368 d Force = 0.4029940E-01[-0.606E-03, 0.812E-01] d Energy = 0.4201774E-01-0.172E-02 d Force =-0.3229928E+02[-0.313E+02,-0.333E+02] d Ewald =-0.3229761E+02-0.166E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1888839E-01 (-0.9797344E+00) number of electron 560.0000036 magnetization augmentation part 34.7565869 magnetization free energy = -0.670011624858E+03 energy without entropy= -0.670011624858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1903289E-01 (-0.2165354E-01) number of electron 560.0000036 magnetization augmentation part 34.7577447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 0.9796 free energy = -0.670030657747E+03 energy without entropy= -0.670030657747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1134455E-02 (-0.5222731E-03) number of electron 560.0000036 magnetization augmentation part 34.7572744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.0407 1.7937 free energy = -0.670029523292E+03 energy without entropy= -0.670029523292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1172423E-03 (-0.3670113E-03) number of electron 560.0000036 magnetization augmentation part 34.7560789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.1544 0.9981 0.9981 free energy = -0.670029406050E+03 energy without entropy= -0.670029406050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6332149E-04 (-0.6346040E-04) number of electron 560.0000036 magnetization augmentation part 34.7560789 magnetization free energy = -0.670029469371E+03 energy without entropy= -0.670029469371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7984 2 -39.2133 3 -38.2629 4 -38.6510 5 -38.7984 6 -39.2133 7 -38.6510 8 -38.2629 9 -42.3920 10 -42.5581 11 -43.5463 12 -43.3090 13 -43.6290 14 -43.6290 15 -43.3090 16 -43.5463 17 -97.8310 18 -98.3668 19 -98.2990 20 -98.8656 21 -98.3668 22 -97.8310 23 -98.8656 24 -98.2990 25 -97.2831 26 -97.2772 27 -97.3603 28 -96.8600 29 -97.2831 30 -97.2772 31 -96.8600 32 -97.3603 33 -77.6175 34 -78.6978 35 -77.7566 36 -78.0382 37 -77.1653 38 -78.0836 39 -77.3902 40 -77.7144 41 -78.1331 42 -78.5679 43 -78.3568 44 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----------------------------------------------------------------------------------------------- -.409E-04 0.929E-04 0.119E-03 0.711E-13 0.426E-13 -.260E-11 -.799E-14 0.679E-13 0.586E-13 0.601E-06 -.611E-06 -.239E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34170 7.94146 3.86080 0.034087 -0.000441 0.008863 5.37151 8.32110 6.18706 0.006079 0.022990 -0.034583 5.57453 13.18171 6.14401 -0.028223 -0.010234 -0.028647 5.66411 2.73551 5.77853 0.028606 -0.029105 -0.028334 0.05990 0.08634 6.09993 -0.034087 0.000441 -0.008863 3.03010 -0.29330 3.77366 -0.006079 -0.022990 0.034583 2.73749 5.29229 4.18220 -0.028606 0.029105 0.028334 2.82707 10.90169 3.81672 0.028223 0.010234 0.028647 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.95353 4.12270 0.76764 -0.000697 -0.019334 0.018982 1.77088 13.08822 8.52567 0.025017 -0.023519 -0.063946 5.73664 0.36081 1.87717 -0.104837 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-0.074128 -0.027574 7.22505 3.05817 3.06635 -0.050246 0.009291 -0.063021 7.06341 12.97275 3.09808 0.079738 0.052328 0.117143 5.92858 0.17793 7.31251 -0.114265 -0.078048 0.216852 4.41207 0.11327 6.95367 0.004883 0.007998 0.073151 ----------------------------------------------------------------------------------- total drift: -0.000040 0.000092 0.000095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6977522203 eV energy without entropy= -679.6977522203 energy(sigma->0) = -679.69775222 d Force = 0.3563425E-01[ 0.271E-01, 0.442E-01] d Energy = 0.3598854E-01-0.354E-03 d Force = 0.6180192E+01[ 0.640E+01, 0.597E+01] d Ewald = 0.6180156E+01 0.357E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035989 1 .order -0.035634 -0.044217 -0.027051 (g-gl).g = 0.222E+00 g.g = 0.226E+00 gl.gl = 0.183E+00 g(Force) = 0.226E+00 g(Stress)= 0.000E+00 ortho =-0.105E-02 gamma = 1.21571 trial = 0.19664 opt step = 0.50651 (harmonic = 0.50651) maximal distance =0.08127735 next E = -679.718713 (d E = -0.05695) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2306378E-01 (-0.2424474E+01) number of electron 560.0000013 magnetization augmentation part 34.7395269 magnetization free energy = -0.670006342270E+03 energy without entropy= -0.670006342270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4699939E-01 (-0.5387699E-01) number of electron 560.0000013 magnetization augmentation part 34.7423639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 free energy = -0.670053341658E+03 energy without entropy= -0.670053341658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3015465E-02 (-0.1287570E-02) number of electron 560.0000013 magnetization augmentation part 34.7407330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 1.0368 1.7966 free energy = -0.670050326193E+03 energy without entropy= -0.670050326193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4546304E-03 (-0.9391187E-03) number of electron 560.0000013 magnetization augmentation part 34.7382182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.1412 0.9967 0.9967 free energy = -0.670049871563E+03 energy without entropy= -0.670049871563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6637890E-04 (-0.1606053E-03) number of electron 560.0000013 magnetization augmentation part 34.7386492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.3866 1.0853 1.0853 0.8091 free energy = -0.670049937942E+03 energy without entropy= -0.670049937942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9103154E-04 (-0.3301927E-04) number of electron 560.0000013 magnetization augmentation part 34.7386492 magnetization free energy = -0.670050028973E+03 energy without entropy= -0.670050028973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7918 2 -39.2254 3 -38.2528 4 -38.6492 5 -38.7918 6 -39.2254 7 -38.6492 8 -38.2528 9 -42.3802 10 -42.5452 11 -43.5381 12 -43.3058 13 -43.6321 14 -43.6321 15 -43.3058 16 -43.5381 17 -97.8290 18 -98.3623 19 -98.3065 20 -98.8774 21 -98.3623 22 -97.8290 23 -98.8774 24 -98.3065 25 -97.2678 26 -97.2901 27 -97.3577 28 -96.8673 29 -97.2678 30 -97.2901 31 -96.8673 32 -97.3577 33 -77.5661 34 -78.6987 35 -77.7842 36 -78.0347 37 -77.1413 38 -78.1224 39 -77.3930 40 -77.6670 41 -78.1402 42 -78.6127 43 -78.3867 44 -78.4957 45 -77.5891 46 -78.1352 47 -77.7523 48 -78.1881 49 -79.4760 50 -79.9400 51 -78.3670 52 -78.8260 53 -78.4213 54 -78.0075 55 -77.9878 56 -79.2485 57 -78.6212 58 -78.8281 59 -77.7223 60 -78.6987 61 -77.5661 62 -78.0347 63 -77.7842 64 -78.1224 65 -77.1413 66 -77.6670 67 -77.3930 68 -78.6127 69 -78.1403 70 -78.4957 71 -78.3867 72 -78.1352 73 -77.5891 74 -78.1881 75 -77.7523 76 -79.4760 77 -79.9400 78 -78.8260 79 -78.3670 80 -78.0075 81 -78.4213 82 -79.2485 83 -77.9878 84 -78.8281 85 -78.6212 86 -77.7223 87 -42.5160 88 -43.1738 89 -43.3498 90 -43.7213 91 -42.2705 92 -41.9836 93 -41.2689 94 -42.2356 95 -41.3072 96 -41.5477 97 -41.6890 98 -41.6288 99 -41.6775 100 -42.8489 101 -41.4049 102 -42.4921 103 -42.3324 104 -42.3029 105 -42.0622 106 -42.3012 107 -41.7445 108 -41.5060 109 -42.5161 110 -43.1738 111 -43.3498 112 -43.7212 113 -41.9836 114 -42.2705 115 -42.2357 116 -41.2689 117 -41.5478 118 -41.3072 119 -41.6288 120 -41.6889 121 -42.8489 122 -41.6775 123 -42.4920 124 -41.4048 125 -42.3028 126 -42.3324 127 -42.3012 128 -42.0622 129 -41.7445 130 -41.5061 E-fermi : -3.3741 XC(G=0): -4.1513 alpha+bet : -3.3226 Fermi energy: -3.3741258331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4220 2.00000 53 -22.3824 2.00000 54 -22.3735 2.00000 55 -22.3453 2.00000 56 -22.3445 2.00000 57 -22.1055 2.00000 58 -22.1050 2.00000 59 -22.0235 2.00000 60 -22.0218 2.00000 61 -21.9683 2.00000 62 -21.9635 2.00000 63 -17.0666 2.00000 64 -17.0662 2.00000 65 -16.9387 2.00000 66 -16.9347 2.00000 67 -16.8977 2.00000 68 -16.8967 2.00000 69 -16.5384 2.00000 70 -16.5374 2.00000 71 -15.5176 2.00000 72 -15.5161 2.00000 73 -15.4295 2.00000 74 -15.4294 2.00000 75 -15.3974 2.00000 76 -15.3971 2.00000 77 -15.0712 2.00000 78 -15.0704 2.00000 79 -15.0220 2.00000 80 -15.0219 2.00000 81 -15.0087 2.00000 82 -15.0085 2.00000 83 -14.9980 2.00000 84 -14.9547 2.00000 85 -14.9295 2.00000 86 -14.9230 2.00000 87 -14.8859 2.00000 88 -14.8584 2.00000 89 -14.5453 2.00000 90 -14.5272 2.00000 91 -14.5078 2.00000 92 -14.5059 2.00000 93 -14.4819 2.00000 94 -14.4506 2.00000 95 -12.9876 2.00000 96 -12.9793 2.00000 97 -12.6254 2.00000 98 -12.6125 2.00000 99 -12.5921 2.00000 100 -12.5752 2.00000 101 -12.2412 2.00000 102 -12.2298 2.00000 103 -11.9759 2.00000 104 -11.9730 2.00000 105 -11.8490 2.00000 106 -11.8416 2.00000 107 -11.6965 2.00000 108 -11.6840 2.00000 109 -11.5353 2.00000 110 -11.4044 2.00000 111 -11.4003 2.00000 112 -11.3867 2.00000 113 -11.2435 2.00000 114 -11.1974 2.00000 115 -11.1278 2.00000 116 -11.0580 2.00000 117 -10.7530 2.00000 118 -10.7298 2.00000 119 -10.7221 2.00000 120 -10.7169 2.00000 121 -10.4884 2.00000 122 -10.4873 2.00000 123 -10.4156 2.00000 124 -10.3564 2.00000 125 -10.3214 2.00000 126 -10.3075 2.00000 127 -10.2869 2.00000 128 -10.2838 2.00000 129 -10.2464 2.00000 130 -10.2362 2.00000 131 -10.1329 2.00000 132 -10.0228 2.00000 133 -9.9568 2.00000 134 -9.9471 2.00000 135 -9.9346 2.00000 136 -9.9070 2.00000 137 -9.8512 2.00000 138 -9.7945 2.00000 139 -9.7044 2.00000 140 -9.5986 2.00000 141 -9.3953 2.00000 142 -9.3877 2.00000 143 -9.3381 2.00000 144 -9.3236 2.00000 145 -9.2494 2.00000 146 -9.2396 2.00000 147 -9.2277 2.00000 148 -9.2238 2.00000 149 -9.0401 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2.00000 250 -4.8150 2.00000 251 -4.8063 2.00000 252 -4.8008 2.00000 253 -4.7633 2.00000 254 -4.7363 2.00000 255 -4.7243 2.00000 256 -4.6881 2.00000 257 -4.6712 2.00000 258 -4.6627 2.00000 259 -4.6440 2.00000 260 -4.6419 2.00000 261 -4.5190 2.00000 262 -4.5068 2.00000 263 -4.4111 2.00000 264 -4.4108 2.00000 265 -4.3768 2.00000 266 -4.3664 2.00000 267 -4.3563 2.00000 268 -4.3422 2.00000 269 -4.3299 2.00000 270 -4.3219 2.00000 271 -4.2863 2.00000 272 -4.2853 2.00000 273 -4.1495 2.00000 274 -4.1313 2.00000 275 -4.0939 2.00000 276 -4.0869 2.00000 277 -4.0035 2.00000 278 -3.9916 2.00000 279 -3.7123 2.00000 280 -3.7092 2.00000 281 0.7341 0.00000 282 1.0124 0.00000 283 1.4230 0.00000 284 1.4402 0.00000 285 1.8323 0.00000 286 1.8431 0.00000 287 2.0946 0.00000 288 2.4562 0.00000 289 2.6859 0.00000 290 2.7075 0.00000 291 2.7109 0.00000 292 2.7361 0.00000 293 2.7923 0.00000 294 2.8274 0.00000 295 2.9180 0.00000 296 3.0200 0.00000 297 3.0406 0.00000 298 3.0457 0.00000 299 3.1174 0.00000 300 3.1539 0.00000 301 3.2648 0.00000 302 3.2704 0.00000 303 3.2867 0.00000 304 3.3246 0.00000 305 3.3641 0.00000 306 3.3787 0.00000 307 3.3913 0.00000 308 3.4265 0.00000 309 3.4567 0.00000 310 3.5110 0.00000 311 3.5553 0.00000 312 3.5570 0.00000 313 3.6026 0.00000 314 3.6114 0.00000 315 3.6768 0.00000 316 3.7242 0.00000 317 3.7521 0.00000 318 3.8155 0.00000 319 3.8732 0.00000 320 3.9150 0.00000 321 3.9422 0.00000 322 3.9639 0.00000 323 3.9716 0.00000 324 4.0685 0.00000 325 4.0729 0.00000 326 4.1177 0.00000 327 4.1234 0.00000 328 4.1417 0.00000 329 4.1790 0.00000 330 4.1876 0.00000 331 4.1952 0.00000 332 4.2497 0.00000 333 4.2769 0.00000 334 4.2893 0.00000 335 4.3107 0.00000 336 4.3434 0.00000 337 4.3588 0.00000 338 4.3949 0.00000 339 4.4377 0.00000 340 4.4652 0.00000 341 4.4953 0.00000 342 4.5177 0.00000 343 4.5376 0.00000 344 4.5448 0.00000 345 4.5610 0.00000 346 4.6355 0.00000 347 4.6426 0.00000 348 4.6674 0.00000 349 4.6760 0.00000 350 4.7130 0.00000 351 4.7195 0.00000 352 4.7276 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.9524 2.00000 2 -31.9524 2.00000 3 -31.5242 2.00000 4 -31.5242 2.00000 5 -31.3934 2.00000 6 -31.3886 2.00000 7 -30.9824 2.00000 8 -30.9793 2.00000 9 -27.2771 2.00000 10 -27.2767 2.00000 11 -26.7900 2.00000 12 -26.7881 2.00000 13 -26.7214 2.00000 14 -26.7210 2.00000 15 -26.2348 2.00000 16 -26.2329 2.00000 17 -24.6090 2.00000 18 -24.6089 2.00000 19 -24.0778 2.00000 20 -24.0778 2.00000 21 -23.9246 2.00000 22 -23.9245 2.00000 23 -23.6533 2.00000 24 -23.5580 2.00000 25 -23.4246 2.00000 26 -23.3826 2.00000 27 -23.3715 2.00000 28 -23.3303 2.00000 29 -23.3107 2.00000 30 -23.2983 2.00000 31 -23.1263 2.00000 32 -23.1263 2.00000 33 -23.0829 2.00000 34 -23.0639 2.00000 35 -23.0537 2.00000 36 -23.0476 2.00000 37 -22.8078 2.00000 38 -22.8038 2.00000 39 -22.7865 2.00000 40 -22.7817 2.00000 41 -22.6347 2.00000 42 -22.6337 2.00000 43 -22.6238 2.00000 44 -22.6211 2.00000 45 -22.6109 2.00000 46 -22.5904 2.00000 47 -22.5346 2.00000 48 -22.5335 2.00000 49 -22.4956 2.00000 50 -22.4944 2.00000 51 -22.4242 2.00000 52 -22.4239 2.00000 53 -22.3712 2.00000 54 -22.3674 2.00000 55 -22.3454 2.00000 56 -22.3448 2.00000 57 -22.1067 2.00000 58 -22.1058 2.00000 59 -22.0248 2.00000 60 -22.0239 2.00000 61 -21.9685 2.00000 62 -21.9636 2.00000 63 -17.0671 2.00000 64 -17.0658 2.00000 65 -16.9692 2.00000 66 -16.9655 2.00000 67 -16.8643 2.00000 68 -16.8635 2.00000 69 -16.5375 2.00000 70 -16.5374 2.00000 71 -15.5191 2.00000 72 -15.5177 2.00000 73 -15.4299 2.00000 74 -15.4299 2.00000 75 -15.3997 2.00000 76 -15.3995 2.00000 77 -15.0703 2.00000 78 -15.0700 2.00000 79 -15.0222 2.00000 80 -15.0220 2.00000 81 -15.0138 2.00000 82 -15.0078 2.00000 83 -14.9997 2.00000 84 -14.9549 2.00000 85 -14.9296 2.00000 86 -14.9211 2.00000 87 -14.8829 2.00000 88 -14.8574 2.00000 89 -14.5465 2.00000 90 -14.5273 2.00000 91 -14.5066 2.00000 92 -14.5056 2.00000 93 -14.4814 2.00000 94 -14.4509 2.00000 95 -12.9865 2.00000 96 -12.9792 2.00000 97 -12.6093 2.00000 98 -12.5983 2.00000 99 -12.5942 2.00000 100 -12.5748 2.00000 101 -12.2401 2.00000 102 -12.2334 2.00000 103 -12.0014 2.00000 104 -11.9871 2.00000 105 -11.8503 2.00000 106 -11.8430 2.00000 107 -11.6899 2.00000 108 -11.6885 2.00000 109 -11.5544 2.00000 110 -11.4081 2.00000 111 -11.4077 2.00000 112 -11.3911 2.00000 113 -11.2339 2.00000 114 -11.1792 2.00000 115 -11.1283 2.00000 116 -11.0481 2.00000 117 -10.7612 2.00000 118 -10.7388 2.00000 119 -10.7190 2.00000 120 -10.7064 2.00000 121 -10.4979 2.00000 122 -10.4696 2.00000 123 -10.3764 2.00000 124 -10.3747 2.00000 125 -10.3356 2.00000 126 -10.3251 2.00000 127 -10.3188 2.00000 128 -10.2763 2.00000 129 -10.2323 2.00000 130 -10.2279 2.00000 131 -10.1433 2.00000 132 -10.0094 2.00000 133 -9.9681 2.00000 134 -9.9681 2.00000 135 -9.9267 2.00000 136 -9.8812 2.00000 137 -9.8504 2.00000 138 -9.7895 2.00000 139 -9.6744 2.00000 140 -9.6090 2.00000 141 -9.3812 2.00000 142 -9.3777 2.00000 143 -9.3318 2.00000 144 -9.3237 2.00000 145 -9.2955 2.00000 146 -9.2444 2.00000 147 -9.2334 2.00000 148 -9.2246 2.00000 149 -9.0443 2.00000 150 -9.0345 2.00000 151 -8.9617 2.00000 152 -8.8593 2.00000 153 -8.8434 2.00000 154 -8.7661 2.00000 155 -8.6426 2.00000 156 -8.6261 2.00000 157 -8.6257 2.00000 158 -8.3848 2.00000 159 -8.3601 2.00000 160 -8.2386 2.00000 161 -8.2265 2.00000 162 -8.1688 2.00000 163 -8.0967 2.00000 164 -7.9300 2.00000 165 -7.9279 2.00000 166 -7.8783 2.00000 167 -7.5307 2.00000 168 -7.5046 2.00000 169 -7.2512 2.00000 170 -7.2417 2.00000 171 -7.2334 2.00000 172 -7.2184 2.00000 173 -7.1624 2.00000 174 -7.1587 2.00000 175 -7.1531 2.00000 176 -7.0930 2.00000 177 -7.0655 2.00000 178 -7.0201 2.00000 179 -6.9496 2.00000 180 -6.9345 2.00000 181 -6.8583 2.00000 182 -6.8447 2.00000 183 -6.8257 2.00000 184 -6.8214 2.00000 185 -6.7746 2.00000 186 -6.7595 2.00000 187 -6.7521 2.00000 188 -6.7396 2.00000 189 -6.7092 2.00000 190 -6.6452 2.00000 191 -6.6076 2.00000 192 -6.5980 2.00000 193 -6.5417 2.00000 194 -6.5252 2.00000 195 -6.4953 2.00000 196 -6.4669 2.00000 197 -6.4521 2.00000 198 -6.4231 2.00000 199 -6.3850 2.00000 200 -6.3749 2.00000 201 -6.3520 2.00000 202 -6.3387 2.00000 203 -6.2764 2.00000 204 -6.2355 2.00000 205 -6.1941 2.00000 206 -6.1712 2.00000 207 -6.1497 2.00000 208 -6.1357 2.00000 209 -6.1310 2.00000 210 -6.0814 2.00000 211 -6.0680 2.00000 212 -6.0630 2.00000 213 -6.0117 2.00000 214 -5.9168 2.00000 215 -5.9035 2.00000 216 -5.8514 2.00000 217 -5.7927 2.00000 218 -5.7333 2.00000 219 -5.7254 2.00000 220 -5.7168 2.00000 221 -5.6795 2.00000 222 -5.6439 2.00000 223 -5.6332 2.00000 224 -5.5498 2.00000 225 -5.5460 2.00000 226 -5.4945 2.00000 227 -5.4722 2.00000 228 -5.4669 2.00000 229 -5.3198 2.00000 230 -5.3185 2.00000 231 -5.3005 2.00000 232 -5.2337 2.00000 233 -5.2248 2.00000 234 -5.1781 2.00000 235 -5.1712 2.00000 236 -5.1288 2.00000 237 -5.0942 2.00000 238 -5.0525 2.00000 239 -5.0322 2.00000 240 -5.0160 2.00000 241 -4.9145 2.00000 242 -4.9044 2.00000 243 -4.9033 2.00000 244 -4.8692 2.00000 245 -4.8604 2.00000 246 -4.8406 2.00000 247 -4.8332 2.00000 248 -4.8243 2.00000 249 -4.8219 2.00000 250 -4.8159 2.00000 251 -4.7921 2.00000 252 -4.7808 2.00000 253 -4.7606 2.00000 254 -4.7543 2.00000 255 -4.7210 2.00000 256 -4.7161 2.00000 257 -4.7073 2.00000 258 -4.7030 2.00000 259 -4.6728 2.00000 260 -4.6423 2.00000 261 -4.5204 2.00000 262 -4.5076 2.00000 263 -4.4162 2.00000 264 -4.4116 2.00000 265 -4.3811 2.00000 266 -4.3677 2.00000 267 -4.3617 2.00000 268 -4.3419 2.00000 269 -4.3258 2.00000 270 -4.3091 2.00000 271 -4.2973 2.00000 272 -4.2869 2.00000 273 -4.1421 2.00000 274 -4.1250 2.00000 275 -4.0990 2.00000 276 -4.0945 2.00000 277 -3.9964 2.00000 278 -3.9901 2.00000 279 -3.7179 2.00000 280 -3.7055 2.00000 281 1.1483 0.00000 282 1.2137 0.00000 283 1.4089 0.00000 284 1.5268 0.00000 285 1.9589 0.00000 286 1.9708 0.00000 287 2.0710 0.00000 288 2.1724 0.00000 289 2.3515 0.00000 290 2.3565 0.00000 291 2.3871 0.00000 292 2.5131 0.00000 293 2.6524 0.00000 294 2.6694 0.00000 295 2.7697 0.00000 296 2.9478 0.00000 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----------------------------------------------------------------------------------- total drift: -0.000036 0.000060 0.000118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7171749608 eV energy without entropy= -679.7171749608 energy(sigma->0) = -679.71717496 d Force = 0.1946417E-01[-0.370E-02, 0.426E-01] d Energy = 0.1942274E-01 0.414E-04 d Force = 0.1060928E+02[ 0.111E+02, 0.101E+02] d Ewald = 0.1061020E+02-0.916E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1512374E-01 (-0.8944610E+00) number of electron 559.9999999 magnetization augmentation part 34.7330663 magnetization free energy = -0.670065061680E+03 energy without entropy= -0.670065061680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1724388E-01 (-0.1947686E-01) number of electron 559.9999999 magnetization augmentation part 34.7339672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 0.9722 free energy = -0.670082305558E+03 energy without entropy= -0.670082305558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9781436E-03 (-0.5177545E-03) number of electron 559.9999999 magnetization augmentation part 34.7325223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 1.0234 1.9593 free energy = -0.670081327414E+03 energy without entropy= -0.670081327414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5399000E-04 (-0.3674460E-03) number of electron 559.9999999 magnetization augmentation part 34.7319181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.2573 0.9568 0.9568 free energy = -0.670081273424E+03 energy without entropy= -0.670081273424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2127072E-04 (-0.6363775E-04) number of electron 559.9999999 magnetization augmentation part 34.7319181 magnetization free energy = -0.670081294695E+03 energy without entropy= -0.670081294695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251714 Edisp (eV): -9.66670 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 105111.51524104385.76208************ -585.09390 165.80115 723.33336 Hartree114118.29305113652.37947************ -347.92970 4.73541 440.14715 E(xc) -2505.65940 -2507.71272 -2507.92208 -0.48479 0.21629 2.84635 Local ************************213455.29129 900.29721 -137.52957 -1084.96522 n-local -669.56023 -676.85708 -677.29246 -3.52954 5.42816 -1.62237 augment 150.98079 157.12657 166.19971 1.67182 -2.95249 -4.16758 Kinetic 10138.05385 10247.22716 10325.85639 39.00697 -35.06098 -78.09326 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.02057 -10.32181 -7.89336 -0.65362 0.22136 0.70966 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0.040485 0.97285 13.46457 3.13536 0.044865 -0.062463 0.126733 5.74049 6.82540 1.44269 -0.089938 0.033485 -0.087612 6.27908 8.59357 0.25559 0.080761 -0.031452 0.047224 6.86155 6.55408 0.44883 -0.028525 0.027691 0.019554 7.72004 9.21023 0.40133 -0.208275 0.046268 -0.001280 0.95706 1.78909 0.71764 0.033360 -0.092690 0.000232 0.39567 12.99848 1.26300 -0.063671 0.071849 0.025667 2.52088 1.65578 0.62244 -0.065449 -0.034228 0.053896 1.90567 13.27578 1.23681 0.066446 -0.003353 0.042571 8.26393 1.99092 3.52786 -0.013084 -0.015584 -0.007691 7.46162 14.09229 4.11631 -0.035775 0.033270 -0.019644 7.22124 3.05279 3.06154 0.004333 -0.007015 -0.014836 7.06630 12.97384 3.09900 0.000716 0.036972 -0.021186 5.92890 0.19277 7.39522 -0.004226 -0.005541 0.185149 4.43466 0.11815 6.95658 -0.010699 0.015866 0.074122 ----------------------------------------------------------------------------------- total drift: -0.000011 0.000038 0.000107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7479977537 eV energy without entropy= -679.7479977537 energy(sigma->0) = -679.74799775 d Force = 0.3069769E-01[ 0.205E-01, 0.409E-01] d Energy = 0.3082279E-01-0.125E-03 d Force = 0.8071813E+01[ 0.829E+01, 0.785E+01] d Ewald = 0.8071150E+01 0.662E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030823 1 .order -0.030698 -0.040851 -0.020544 (g-gl).g = 0.166E+00 g.g = 0.167E+00 gl.gl = 0.226E+00 g(Force) = 0.167E+00 g(Stress)= 0.000E+00 ortho =-0.119E-01 gamma = 0.73389 trial = 0.25861 opt step = 0.52024 (harmonic = 0.52024) maximal distance =0.06635345 next E = -679.758265 (d E = -0.04109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6410866E-02 (-0.9121590E+00) number of electron 559.9999992 magnetization augmentation part 34.7248926 magnetization free energy = -0.670074862558E+03 energy without entropy= -0.670074862558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1772723E-01 (-0.1998851E-01) number of electron 559.9999992 magnetization augmentation part 34.7259182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 0.9649 free energy = -0.670092589790E+03 energy without entropy= -0.670092589790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1001628E-02 (-0.5134608E-03) number of electron 559.9999992 magnetization augmentation part 34.7246227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 1.0185 1.9670 free energy = -0.670091588161E+03 energy without entropy= -0.670091588161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6647507E-04 (-0.3902161E-03) number of electron 559.9999992 magnetization augmentation part 34.7239263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.2502 0.9510 0.9510 free energy = -0.670091521686E+03 energy without entropy= -0.670091521686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6537470E-05 (-0.6736218E-04) number of electron 559.9999992 magnetization augmentation part 34.7239263 magnetization free energy = -0.670091528224E+03 energy without entropy= -0.670091528224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7940 2 -39.2248 3 -38.2397 4 -38.6390 5 -38.7940 6 -39.2248 7 -38.6390 8 -38.2397 9 -42.3705 10 -42.5584 11 -43.5021 12 -43.3057 13 -43.6061 14 -43.6061 15 -43.3057 16 -43.5021 17 -97.8131 18 -98.3636 19 -98.3382 20 -98.8731 21 -98.3636 22 -97.8131 23 -98.8732 24 -98.3382 25 -97.2366 26 -97.3057 27 -97.3765 28 -96.8765 29 -97.2366 30 -97.3057 31 -96.8765 32 -97.3765 33 -77.6414 34 -78.7121 35 -77.7756 36 -77.9886 37 -77.1376 38 -78.0764 39 -77.3545 40 -77.7056 41 -78.1514 42 -78.5958 43 -78.4160 44 -78.4997 45 -77.5824 46 -78.1833 47 -77.7098 48 -78.1729 49 -79.4405 50 -79.9176 51 -78.3433 52 -78.8460 53 -78.4091 54 -78.0156 55 -77.9914 56 -79.2407 57 -78.6200 58 -78.7978 59 -77.7050 60 -78.7121 61 -77.6413 62 -77.9886 63 -77.7756 64 -78.0764 65 -77.1376 66 -77.7056 67 -77.3545 68 -78.5958 69 -78.1514 70 -78.4997 71 -78.4160 72 -78.1833 73 -77.5824 74 -78.1729 75 -77.7098 76 -79.4405 77 -79.9176 78 -78.8460 79 -78.3433 80 -78.0156 81 -78.4091 82 -79.2407 83 -77.9914 84 -78.7978 85 -78.6200 86 -77.7050 87 -42.4801 88 -43.1364 89 -43.3824 90 -43.5898 91 -42.1044 92 -42.0093 93 -41.2497 94 -42.2783 95 -41.2790 96 -41.5223 97 -41.6742 98 -41.6294 99 -41.6846 100 -42.8037 101 -41.3617 102 -42.5217 103 -42.3475 104 -42.2123 105 -42.1256 106 -42.2817 107 -41.7823 108 -41.4919 109 -42.4802 110 -43.1365 111 -43.3823 112 -43.5897 113 -42.0093 114 -42.1045 115 -42.2784 116 -41.2497 117 -41.5223 118 -41.2790 119 -41.6294 120 -41.6741 121 -42.8037 122 -41.6846 123 -42.5217 124 -41.3616 125 -42.2124 126 -42.3476 127 -42.2818 128 -42.1256 129 -41.7823 130 -41.4920 E-fermi : -3.3767 XC(G=0): -4.1501 alpha+bet : -3.3226 Fermi energy: -3.3766574343 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9517 2.00000 2 -31.9517 2.00000 3 -31.5264 2.00000 4 -31.5264 2.00000 5 -31.3829 2.00000 6 -31.3781 2.00000 7 -30.9693 2.00000 8 -30.9662 2.00000 9 -27.2825 2.00000 10 -27.2821 2.00000 11 -26.7787 2.00000 12 -26.7766 2.00000 13 -26.6720 2.00000 14 -26.6717 2.00000 15 -26.2283 2.00000 16 -26.2264 2.00000 17 -24.5595 2.00000 18 -24.5594 2.00000 19 -24.0286 2.00000 20 -24.0285 2.00000 21 -23.9167 2.00000 22 -23.9166 2.00000 23 -23.6343 2.00000 24 -23.5235 2.00000 25 -23.4513 2.00000 26 -23.4050 2.00000 27 -23.3879 2.00000 28 -23.3562 2.00000 29 -23.3158 2.00000 30 -23.2925 2.00000 31 -23.1124 2.00000 32 -23.1118 2.00000 33 -23.0440 2.00000 34 -23.0383 2.00000 35 -23.0303 2.00000 36 -23.0264 2.00000 37 -22.8072 2.00000 38 -22.8011 2.00000 39 -22.7739 2.00000 40 -22.7685 2.00000 41 -22.6775 2.00000 42 -22.6741 2.00000 43 -22.6265 2.00000 44 -22.6194 2.00000 45 -22.5858 2.00000 46 -22.5747 2.00000 47 -22.5063 2.00000 48 -22.5055 2.00000 49 -22.4818 2.00000 50 -22.4709 2.00000 51 -22.4192 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0.00000 301 3.2629 0.00000 302 3.2674 0.00000 303 3.2801 0.00000 304 3.3251 0.00000 305 3.3619 0.00000 306 3.3681 0.00000 307 3.3910 0.00000 308 3.4337 0.00000 309 3.4579 0.00000 310 3.5126 0.00000 311 3.5487 0.00000 312 3.5551 0.00000 313 3.5913 0.00000 314 3.6200 0.00000 315 3.6741 0.00000 316 3.7175 0.00000 317 3.7512 0.00000 318 3.8215 0.00000 319 3.8662 0.00000 320 3.9053 0.00000 321 3.9458 0.00000 322 3.9662 0.00000 323 3.9684 0.00000 324 4.0715 0.00000 325 4.0718 0.00000 326 4.1221 0.00000 327 4.1261 0.00000 328 4.1327 0.00000 329 4.1661 0.00000 330 4.1838 0.00000 331 4.1973 0.00000 332 4.2409 0.00000 333 4.2710 0.00000 334 4.2919 0.00000 335 4.3056 0.00000 336 4.3460 0.00000 337 4.3622 0.00000 338 4.3948 0.00000 339 4.4310 0.00000 340 4.4756 0.00000 341 4.4803 0.00000 342 4.5085 0.00000 343 4.5333 0.00000 344 4.5459 0.00000 345 4.5608 0.00000 346 4.6280 0.00000 347 4.6407 0.00000 348 4.6522 0.00000 349 4.6600 0.00000 350 4.7004 0.00000 351 4.7127 0.00000 352 4.7241 0.00000 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-22.5042 2.00000 49 -22.4676 2.00000 50 -22.4668 2.00000 51 -22.4210 2.00000 52 -22.4209 2.00000 53 -22.3532 2.00000 54 -22.3508 2.00000 55 -22.2758 2.00000 56 -22.2753 2.00000 57 -22.1120 2.00000 58 -22.1112 2.00000 59 -22.0171 2.00000 60 -22.0138 2.00000 61 -21.9424 2.00000 62 -21.9389 2.00000 63 -17.0871 2.00000 64 -17.0859 2.00000 65 -16.9709 2.00000 66 -16.9666 2.00000 67 -16.8521 2.00000 68 -16.8509 2.00000 69 -16.5454 2.00000 70 -16.5453 2.00000 71 -15.5191 2.00000 72 -15.5176 2.00000 73 -15.4290 2.00000 74 -15.4290 2.00000 75 -15.3993 2.00000 76 -15.3991 2.00000 77 -15.0721 2.00000 78 -15.0718 2.00000 79 -15.0233 2.00000 80 -15.0231 2.00000 81 -15.0155 2.00000 82 -15.0103 2.00000 83 -14.9868 2.00000 84 -14.9439 2.00000 85 -14.9176 2.00000 86 -14.9105 2.00000 87 -14.8761 2.00000 88 -14.8483 2.00000 89 -14.5323 2.00000 90 -14.5134 2.00000 91 -14.4957 2.00000 92 -14.4935 2.00000 93 -14.4693 2.00000 94 -14.4370 2.00000 95 -12.9873 2.00000 96 -12.9806 2.00000 97 -12.6454 2.00000 98 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-9.2395 2.00000 147 -9.2200 2.00000 148 -9.2133 2.00000 149 -9.0015 2.00000 150 -8.9702 2.00000 151 -8.9306 2.00000 152 -8.8474 2.00000 153 -8.8299 2.00000 154 -8.7536 2.00000 155 -8.6376 2.00000 156 -8.6160 2.00000 157 -8.6159 2.00000 158 -8.3753 2.00000 159 -8.3579 2.00000 160 -8.2377 2.00000 161 -8.2248 2.00000 162 -8.1655 2.00000 163 -8.1081 2.00000 164 -7.9251 2.00000 165 -7.9236 2.00000 166 -7.8883 2.00000 167 -7.5154 2.00000 168 -7.4894 2.00000 169 -7.2559 2.00000 170 -7.2471 2.00000 171 -7.2290 2.00000 172 -7.2164 2.00000 173 -7.1629 2.00000 174 -7.1600 2.00000 175 -7.1519 2.00000 176 -7.0883 2.00000 177 -7.0624 2.00000 178 -7.0142 2.00000 179 -6.9496 2.00000 180 -6.9244 2.00000 181 -6.8437 2.00000 182 -6.8393 2.00000 183 -6.8131 2.00000 184 -6.8099 2.00000 185 -6.7666 2.00000 186 -6.7494 2.00000 187 -6.7456 2.00000 188 -6.7360 2.00000 189 -6.6925 2.00000 190 -6.6358 2.00000 191 -6.5946 2.00000 192 -6.5932 2.00000 193 -6.5303 2.00000 194 -6.5120 2.00000 195 -6.4953 2.00000 196 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0.087979 ----------------------------------------------------------------------------------- total drift: 0.000024 0.000030 0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7577766300 eV energy without entropy= -679.7577766300 energy(sigma->0) = -679.75777663 d Force = 0.1004661E-01[-0.691E-03, 0.208E-01] d Energy = 0.9778876E-02 0.268E-03 d Force = 0.8619122E+01[ 0.885E+01, 0.839E+01] d Ewald = 0.8618683E+01 0.439E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1714935E-01 (-0.9677428E+00) number of electron 560.0000018 magnetization augmentation part 34.7378630 magnetization free energy = -0.670108671039E+03 energy without entropy= -0.670108671039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1764037E-01 (-0.1992406E-01) number of electron 560.0000018 magnetization augmentation part 34.7358868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.670126311407E+03 energy without entropy= -0.670126311407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1124321E-02 (-0.5116053E-03) number of electron 560.0000018 magnetization augmentation part 34.7354441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 1.0510 1.8310 free energy = -0.670125187086E+03 energy without entropy= -0.670125187086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1694616E-03 (-0.2980148E-03) number of electron 560.0000018 magnetization augmentation part 34.7365201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.2047 0.9678 0.9678 free energy = -0.670125017625E+03 energy without entropy= -0.670125017625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4758526E-04 (-0.5006426E-04) number of electron 560.0000018 magnetization augmentation part 34.7365201 magnetization free energy = -0.670125065210E+03 energy without entropy= -0.670125065210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.010719 0.97738 13.46139 3.13799 0.046414 -0.047800 0.026366 5.75919 6.83165 1.46714 -0.089612 0.014184 -0.034671 6.27558 8.59227 0.26593 0.123586 0.006535 0.035572 6.85721 6.54690 0.44694 -0.028297 0.042188 0.049061 7.71402 9.21077 0.39823 -0.038872 -0.000645 0.030409 0.95383 1.77606 0.71930 0.045546 -0.070629 -0.013102 0.40638 13.00397 1.25732 -0.055228 0.055588 0.031455 2.51562 1.64890 0.62689 -0.007853 -0.057658 0.066283 1.92003 13.27587 1.23827 -0.002409 0.001873 0.056346 8.28306 1.99718 3.50981 -0.079610 0.062909 0.015855 7.45842 14.09392 4.11515 -0.030161 0.039378 -0.011116 7.21856 3.04859 3.05755 0.002491 -0.009397 -0.036343 7.06845 12.97574 3.09900 -0.016682 0.019709 -0.058759 5.92828 0.20307 7.46201 0.020561 0.035981 0.156407 4.45102 0.12222 6.96097 -0.018450 0.046589 0.066689 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000011 0.000034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7907790227 eV energy without entropy= -679.7907790227 energy(sigma->0) = -679.79077902 d Force = 0.3340530E-01[ 0.239E-01, 0.430E-01] d Energy = 0.3300239E-01 0.403E-03 d Force =-0.1390584E+01[-0.114E+01,-0.164E+01] d Ewald =-0.1390389E+01-0.195E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033002 1 .order -0.033405 -0.042954 -0.023856 (g-gl).g = 0.129E+00 g.g = 0.140E+00 gl.gl = 0.167E+00 g(Force) = 0.140E+00 g(Stress)= 0.000E+00 ortho =-0.264E-02 gamma = 0.77629 trial = 0.31094 opt step = 0.94020 (harmonic = 0.69935) maximal distance =0.10105963 next E = -679.811580 (d E = -0.05380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6014740E-01 (-0.3954720E+01) number of electron 560.0000054 magnetization augmentation part 34.7608925 magnetization free energy = -0.670064870223E+03 energy without entropy= -0.670064870223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7207416E-01 (-0.8130764E-01) number of electron 560.0000054 magnetization augmentation part 34.7590774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 1.0189 free energy = -0.670136944387E+03 energy without entropy= -0.670136944387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4861963E-02 (-0.2122007E-02) number of electron 560.0000054 magnetization augmentation part 34.7558402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 1.0539 1.8302 free energy = -0.670132082424E+03 energy without entropy= -0.670132082424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9512832E-03 (-0.1205847E-02) number of electron 560.0000054 magnetization augmentation part 34.7570846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.2064 0.9725 0.9725 free energy = -0.670131131140E+03 energy without entropy= -0.670131131140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1358774E-03 (-0.2043480E-03) number of electron 560.0000054 magnetization augmentation part 34.7561111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.3288 1.0839 1.0839 0.8342 free energy = -0.670131267018E+03 energy without entropy= -0.670131267018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6873897E-04 (-0.5429372E-04) number of electron 560.0000054 magnetization augmentation part 34.7561111 magnetization free energy = -0.670131335757E+03 energy without entropy= -0.670131335757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8081 2 -39.2405 3 -38.2551 4 -38.6648 5 -38.8081 6 -39.2405 7 -38.6648 8 -38.2551 9 -42.3882 10 -42.6127 11 -43.5119 12 -43.2736 13 -43.5602 14 -43.5602 15 -43.2736 16 -43.5119 17 -97.7732 18 -98.4022 19 -98.3461 20 -98.8688 21 -98.4022 22 -97.7732 23 -98.8688 24 -98.3461 25 -97.2259 26 -97.3243 27 -97.3873 28 -96.8889 29 -97.2259 30 -97.3243 31 -96.8889 32 -97.3873 33 -77.6930 34 -78.7212 35 -77.6702 36 -78.0590 37 -77.0888 38 -78.0717 39 -77.3528 40 -77.7243 41 -78.1484 42 -78.5274 43 -78.3439 44 -78.4595 45 -77.5904 46 -78.2357 47 -77.7710 48 -78.2785 49 -79.3721 50 -79.9250 51 -78.3812 52 -78.9169 53 -78.4291 54 -78.0265 55 -77.9576 56 -79.2397 57 -78.6048 58 -78.7841 59 -77.6953 60 -78.7212 61 -77.6930 62 -78.0590 63 -77.6702 64 -78.0717 65 -77.0888 66 -77.7243 67 -77.3528 68 -78.5274 69 -78.1484 70 -78.4595 71 -78.3439 72 -78.2357 73 -77.5904 74 -78.2785 75 -77.7710 76 -79.3721 77 -79.9250 78 -78.9169 79 -78.3812 80 -78.0265 81 -78.4291 82 -79.2397 83 -77.9576 84 -78.7841 85 -78.6048 86 -77.6953 87 -42.4295 88 -43.0183 89 -43.4294 90 -43.7537 91 -42.1891 92 -42.1502 93 -41.3720 94 -42.3981 95 -41.2559 96 -41.5779 97 -41.8676 98 -41.6927 99 -41.6703 100 -42.8298 101 -41.3755 102 -42.5035 103 -42.3068 104 -42.1634 105 -42.0309 106 -42.2872 107 -41.6427 108 -41.5402 109 -42.4296 110 -43.0183 111 -43.4295 112 -43.7538 113 -42.1502 114 -42.1891 115 -42.3982 116 -41.3719 117 -41.5778 118 -41.2559 119 -41.6928 120 -41.8675 121 -42.8298 122 -41.6703 123 -42.5034 124 -41.3755 125 -42.1634 126 -42.3068 127 -42.2873 128 -42.0309 129 -41.6427 130 -41.5402 E-fermi : -3.3831 XC(G=0): -4.1647 alpha+bet : -3.3226 Fermi energy: -3.3830862580 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9674 2.00000 2 -31.9674 2.00000 3 -31.5406 2.00000 4 -31.5406 2.00000 5 -31.4080 2.00000 6 -31.4034 2.00000 7 -30.9842 2.00000 8 -30.9810 2.00000 9 -27.3216 2.00000 10 -27.3213 2.00000 11 -26.8158 2.00000 12 -26.8137 2.00000 13 -26.6726 2.00000 14 -26.6722 2.00000 15 -26.2149 2.00000 16 -26.2130 2.00000 17 -24.6237 2.00000 18 -24.6236 2.00000 19 -23.9295 2.00000 20 -23.9295 2.00000 21 -23.9248 2.00000 22 -23.9247 2.00000 23 -23.6891 2.00000 24 -23.5897 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2.00000 223 -5.5904 2.00000 224 -5.5723 2.00000 225 -5.5250 2.00000 226 -5.4888 2.00000 227 -5.4528 2.00000 228 -5.4404 2.00000 229 -5.3149 2.00000 230 -5.2909 2.00000 231 -5.2702 2.00000 232 -5.2591 2.00000 233 -5.2574 2.00000 234 -5.1901 2.00000 235 -5.1542 2.00000 236 -5.1479 2.00000 237 -5.0938 2.00000 238 -5.0687 2.00000 239 -5.0382 2.00000 240 -5.0063 2.00000 241 -4.9657 2.00000 242 -4.9468 2.00000 243 -4.9424 2.00000 244 -4.9018 2.00000 245 -4.8761 2.00000 246 -4.8583 2.00000 247 -4.8548 2.00000 248 -4.8461 2.00000 249 -4.8329 2.00000 250 -4.8280 2.00000 251 -4.8160 2.00000 252 -4.8021 2.00000 253 -4.7670 2.00000 254 -4.7391 2.00000 255 -4.7157 2.00000 256 -4.6913 2.00000 257 -4.6777 2.00000 258 -4.6672 2.00000 259 -4.6493 2.00000 260 -4.6476 2.00000 261 -4.5391 2.00000 262 -4.5267 2.00000 263 -4.4515 2.00000 264 -4.4406 2.00000 265 -4.4034 2.00000 266 -4.3841 2.00000 267 -4.3779 2.00000 268 -4.3650 2.00000 269 -4.3606 2.00000 270 -4.3326 2.00000 271 -4.3174 2.00000 272 -4.3081 2.00000 273 -4.1591 2.00000 274 -4.1501 2.00000 275 -4.0859 2.00000 276 -4.0754 2.00000 277 -3.9464 2.00000 278 -3.9329 2.00000 279 -3.6832 2.00000 280 -3.6793 2.00000 281 0.7430 0.00000 282 1.0176 0.00000 283 1.4292 0.00000 284 1.4571 0.00000 285 1.8496 0.00000 286 1.8508 0.00000 287 2.1210 0.00000 288 2.4861 0.00000 289 2.6966 0.00000 290 2.7271 0.00000 291 2.7301 0.00000 292 2.7381 0.00000 293 2.8005 0.00000 294 2.8499 0.00000 295 2.9091 0.00000 296 3.0053 0.00000 297 3.0295 0.00000 298 3.0327 0.00000 299 3.1461 0.00000 300 3.1551 0.00000 301 3.2468 0.00000 302 3.2586 0.00000 303 3.2940 0.00000 304 3.3060 0.00000 305 3.3457 0.00000 306 3.3602 0.00000 307 3.3917 0.00000 308 3.4250 0.00000 309 3.4685 0.00000 310 3.5106 0.00000 311 3.5371 0.00000 312 3.5442 0.00000 313 3.5841 0.00000 314 3.6145 0.00000 315 3.6709 0.00000 316 3.6854 0.00000 317 3.7467 0.00000 318 3.8213 0.00000 319 3.8600 0.00000 320 3.8992 0.00000 321 3.9425 0.00000 322 3.9647 0.00000 323 3.9732 0.00000 324 4.0672 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13.68438 1.51993 0.000565 0.020866 0.026168 7.81995 2.82082 3.79950 0.046205 -0.060231 0.007361 7.55519 13.13450 3.94508 -0.028668 0.051626 -0.053466 5.17783 -0.40068 7.38426 0.379145 0.139437 0.097124 0.16160 8.19015 8.44829 0.049554 0.072124 0.026017 1.06414 9.38723 9.01226 -0.015923 -0.142758 -0.062943 1.95001 6.29829 -0.28901 0.066417 -0.017011 -0.043919 3.22902 5.65162 -0.90945 0.398948 0.113755 -0.081485 6.83943 10.57399 5.23851 0.096429 0.074638 0.068810 6.73560 5.45041 4.96036 -0.152930 0.136902 -0.120708 7.41937 10.62631 6.81818 -0.084640 -0.011372 0.189136 7.56126 5.73253 6.28819 -0.021990 0.090770 0.080146 2.12779 15.49266 9.68405 -0.168151 -0.057077 -0.016508 2.62558 1.18955 8.47154 0.097444 0.025035 -0.107657 0.69681 14.87137 9.56548 -0.341929 0.103859 -0.093968 1.54968 1.48697 9.51510 -0.032555 -0.019733 -0.082567 7.98578 11.07289 8.70838 0.042438 -0.017834 -0.026321 7.44953 6.26536 9.24028 0.037769 0.090614 -0.019224 6.46792 10.80690 8.71989 -0.030376 0.062456 -0.022974 5.89133 6.38663 9.32836 -0.008073 0.038880 -0.053329 0.94694 9.98676 5.84695 0.005784 0.030274 0.001571 0.10091 6.02371 6.46823 0.121188 -0.086970 -0.021057 1.33190 11.10546 6.86348 -0.053291 -0.013551 -0.043627 1.18549 4.98343 6.90734 0.011250 0.012000 0.073678 2.47253 7.81356 2.43108 0.252017 0.161038 -0.071851 3.93449 7.90148 2.99410 0.085593 -0.122784 -0.027920 8.24000 -0.16235 1.51244 -0.049554 -0.072124 -0.026017 7.33746 -1.35943 0.94847 0.015923 0.142758 0.062943 6.45159 1.72951 10.24973 -0.066417 0.017011 0.043919 5.17258 2.37618 10.87018 -0.398948 -0.113755 0.081485 1.66600 2.57739 5.00037 0.152930 -0.136902 0.120708 1.56217 13.50941 4.72222 -0.096429 -0.074638 -0.068810 0.84034 2.29527 3.67253 0.021990 -0.090770 -0.080146 0.98223 13.45709 3.14254 0.084640 0.011372 -0.189136 5.77603 6.83825 1.48918 -0.097444 -0.025035 0.107657 6.27381 8.59074 0.27667 0.168151 0.057077 0.016508 6.85192 6.54083 0.44563 0.032555 0.019733 0.082567 7.70479 9.21203 0.39524 0.341929 -0.103859 0.093968 0.95207 1.76244 0.72045 -0.037769 -0.090614 0.019224 0.41582 13.01051 1.25235 -0.042438 0.017834 0.026321 2.51027 1.64117 0.63236 0.008073 -0.038880 0.053329 1.93368 13.27650 1.24083 0.030376 -0.062456 0.022974 8.30069 2.00409 3.49249 -0.121188 0.086970 0.021057 7.45466 14.09664 4.11377 -0.005784 -0.030274 -0.001571 7.21612 3.04437 3.05339 -0.011250 -0.012000 -0.073678 7.06970 12.97794 3.09725 0.053291 0.013551 0.043627 5.92907 0.21424 7.52965 -0.252017 -0.161038 0.071851 4.46711 0.12632 6.96663 -0.085593 0.122784 0.027920 ----------------------------------------------------------------------------------- total drift: 0.000024 -0.000023 -0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7960159288 eV energy without entropy= -679.7960159288 energy(sigma->0) = -679.79601593 d Force = 0.4922001E-02[-0.384E-01, 0.483E-01] d Energy = 0.5236906E-02-0.315E-03 d Force =-0.1322850E+01[-0.330E+00,-0.232E+01] d Ewald =-0.1317904E+01-0.495E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4762241E-02 (-0.7766105E+00) number of electron 560.0000037 magnetization augmentation part 34.7462774 magnetization free energy = -0.670126504777E+03 energy without entropy= -0.670126504777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1388443E-01 (-0.1586078E-01) number of electron 560.0000037 magnetization augmentation part 34.7498365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 0.9928 free energy = -0.670140389209E+03 energy without entropy= -0.670140389209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9063968E-03 (-0.4215231E-03) number of electron 560.0000037 magnetization augmentation part 34.7479810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 1.0503 1.8335 free energy = -0.670139482812E+03 energy without entropy= -0.670139482812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1103710E-03 (-0.2657292E-03) number of electron 560.0000037 magnetization augmentation part 34.7462448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 2.1986 0.9508 0.9508 free energy = -0.670139372441E+03 energy without entropy= -0.670139372441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3922744E-04 (-0.4305367E-04) number of electron 560.0000037 magnetization augmentation part 34.7462448 magnetization free energy = -0.670139411668E+03 energy without entropy= -0.670139411668E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8046 2 -39.2356 3 -38.2489 4 -38.6612 5 -38.8046 6 -39.2356 7 -38.6612 8 -38.2489 9 -42.3793 10 -42.6029 11 -43.5119 12 -43.2792 13 -43.5688 14 -43.5688 15 -43.2792 16 -43.5119 17 -97.7828 18 -98.3952 19 -98.3396 20 -98.8726 21 -98.3952 22 -97.7829 23 -98.8726 24 -98.3396 25 -97.2265 26 -97.3178 27 -97.3833 28 -96.8892 29 -97.2265 30 -97.3178 31 -96.8892 32 -97.3833 33 -77.6741 34 -78.7209 35 -77.6984 36 -78.0440 37 -77.0999 38 -78.0784 39 -77.3512 40 -77.7229 41 -78.1462 42 -78.5489 43 -78.3624 44 -78.4729 45 -77.5842 46 -78.2237 47 -77.7499 48 -78.2482 49 -79.3873 50 -79.9284 51 -78.3679 52 -78.8998 53 -78.4236 54 -78.0275 55 -77.9638 56 -79.2402 57 -78.6049 58 -78.7905 59 -77.7001 60 -78.7209 61 -77.6741 62 -78.0440 63 -77.6984 64 -78.0784 65 -77.0999 66 -77.7229 67 -77.3512 68 -78.5489 69 -78.1462 70 -78.4729 71 -78.3624 72 -78.2237 73 -77.5842 74 -78.2482 75 -77.7499 76 -79.3873 77 -79.9284 78 -78.8998 79 -78.3679 80 -78.0275 81 -78.4236 82 -79.2402 83 -77.9638 84 -78.7905 85 -78.6049 86 -77.7001 87 -42.4376 88 -43.0464 89 -43.4180 90 -43.7125 91 -42.1625 92 -42.1150 93 -41.3329 94 -42.3667 95 -41.2645 96 -41.5715 97 -41.8077 98 -41.6818 99 -41.6686 100 -42.8239 101 -41.3701 102 -42.5090 103 -42.3142 104 -42.1818 105 -42.0538 106 -42.2889 107 -41.7012 108 -41.5261 109 -42.4377 110 -43.0463 111 -43.4181 112 -43.7125 113 -42.1149 114 -42.1625 115 -42.3668 116 -41.3328 117 -41.5713 118 -41.2645 119 -41.6818 120 -41.8076 121 -42.8239 122 -41.6686 123 -42.5090 124 -41.3701 125 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----------------------------------------------------------------------------------------------- 0.461E-04 -.104E-04 -.943E-05 -.320E-12 -.270E-12 -.460E-11 -.888E-15 -.444E-13 -.426E-13 -.558E-06 -.469E-06 -.939E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34815 7.95938 3.86617 0.043465 -0.039300 0.024347 5.39608 8.35211 6.19491 0.002882 -0.006374 -0.011710 5.57084 13.19629 6.13522 0.017656 -0.004454 -0.000099 5.68024 2.72351 5.75669 0.027035 -0.070922 -0.014154 0.05345 0.06842 6.09455 -0.043465 0.039300 -0.024347 3.00552 -0.32431 3.76581 -0.002882 0.006374 0.011710 2.72136 5.30429 4.20404 -0.027035 0.070922 0.014154 2.83076 10.88711 3.82550 -0.017656 0.004454 0.000099 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.94657 4.09920 0.78290 -0.005633 0.049343 -0.107473 1.77677 13.09152 8.52431 -0.041062 -0.050322 -0.032960 5.71293 0.36064 1.88422 0.061158 -0.008059 -0.020842 2.68867 7.66716 8.07650 -0.061158 0.008059 0.020842 6.62483 10.99188 1.43641 0.041062 0.050322 0.032960 6.45504 3.92860 9.17783 0.005633 -0.049343 0.107473 8.50747 13.60195 7.89961 -0.019226 -0.135510 0.115684 8.45106 2.64704 7.96665 -0.045282 -0.221608 0.097508 3.77570 10.71755 8.00812 -0.207435 -0.072093 -0.066758 3.91706 5.25856 7.83629 -0.090183 0.265346 0.256137 9.55237 5.38076 1.99407 0.045282 0.221608 -0.097508 -0.10587 10.48145 2.06112 0.019226 0.135510 -0.115684 4.48454 2.76924 2.12444 0.090183 -0.265346 -0.256137 4.62590 13.36585 1.95260 0.207435 0.072093 0.066758 2.18912 8.04738 5.76846 -0.006984 -0.034248 0.022733 8.31360 7.44560 7.15422 -0.093434 0.015852 0.034729 2.50425 14.04234 6.48390 0.093735 0.022402 0.017411 2.82990 1.58180 6.30193 -0.025016 -0.012311 -0.004422 6.21248 -0.01958 4.19227 0.006984 0.034248 -0.022733 0.08800 0.58220 2.80650 0.093434 -0.015852 -0.034729 5.57170 6.44600 3.65879 0.025016 0.012311 0.004422 5.89735 10.04106 3.47683 -0.093735 -0.022402 -0.017411 4.72606 11.50898 8.78282 -0.020791 -0.029198 -0.000177 4.54729 4.21782 8.69629 -0.051279 -0.048582 0.028581 -0.13067 12.54544 8.45086 0.000980 0.041776 -0.008361 8.37560 4.04886 8.50783 -0.028059 0.140889 -0.089748 7.15144 13.29163 8.31336 -0.074051 -0.044922 0.048522 7.01300 2.14067 8.13748 0.008660 0.136484 -0.106485 8.97310 14.92924 8.37090 0.006111 0.047884 -0.020440 9.39027 1.82046 8.70161 0.059406 -0.017242 -0.142421 3.80151 9.27045 8.42446 0.046453 0.175233 0.020869 4.51746 6.62080 8.19740 -0.009535 -0.043166 -0.055475 2.34424 11.21135 8.32393 0.204117 -0.061803 -0.044685 2.46280 5.46149 8.15821 0.029958 -0.018967 -0.002212 8.63661 13.56412 6.39311 0.039189 0.011903 -0.051962 8.75312 2.64873 6.50116 -0.019049 -0.055246 0.133945 4.00813 10.80708 6.54832 0.051451 -0.010429 0.171418 4.13955 4.96202 6.43144 0.064401 -0.114382 -0.288735 1.00835 8.40986 8.92538 0.041307 0.044282 0.034676 2.29231 5.48687 -0.69911 -0.114344 -0.069750 -0.035699 7.54613 10.89031 5.85243 -0.081131 -0.062853 -0.146911 7.31878 5.01839 5.64646 0.053424 -0.149185 0.025490 1.62721 14.61222 9.78478 0.283565 -0.003140 0.077207 2.42771 1.05568 9.43556 0.076830 -0.023136 0.132337 7.33060 10.39774 8.44224 -0.035763 0.021774 -0.022431 6.66431 5.87908 9.68996 0.011475 0.002060 0.012970 0.84736 10.94927 6.01672 -0.018465 -0.020396 -0.006528 0.58398 5.20669 6.15674 -0.021291 0.062051 -0.005994 3.22951 8.42716 2.57469 -0.203736 -0.063309 -0.038110 3.85431 3.80998 1.26444 0.051279 0.048582 -0.028581 3.67554 12.57442 1.17790 0.020791 0.029198 0.000177 0.02600 3.97894 1.45289 0.028059 -0.140889 0.089748 8.53227 11.53796 1.50987 -0.000980 -0.041776 0.008361 1.38860 5.88713 1.82325 -0.008660 -0.136484 0.106485 1.25016 10.79177 1.64736 0.074051 0.044922 -0.048522 8.61317 6.20734 1.25912 -0.059406 0.017242 0.142421 9.03033 9.15416 1.58982 -0.006111 -0.047884 0.020440 3.88414 1.40700 1.76332 0.009535 0.043166 0.055475 4.60009 14.81295 1.53626 -0.046453 -0.175233 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0.110975 0.055885 -0.119829 3.94162 7.90330 2.99661 0.054054 -0.088421 -0.044125 8.24202 -0.16320 1.51439 -0.040190 -0.044518 -0.018823 7.34368 -1.35763 0.95073 -0.006818 0.087621 0.045947 6.44889 1.72345 10.23592 -0.044557 0.017551 0.041641 5.17852 2.36929 10.87599 -0.209251 -0.064500 0.045604 1.66589 2.57706 5.00051 0.102153 -0.093948 0.062205 1.56092 13.51168 4.72295 -0.135406 -0.093417 -0.099338 0.83902 2.29371 3.67145 0.028229 -0.052085 -0.050016 0.98008 13.45899 3.14052 0.067252 -0.014894 -0.093301 5.76856 6.83532 1.47941 -0.094174 -0.007489 0.046440 6.27459 8.59142 0.27191 0.149373 0.037177 0.025292 6.85426 6.54352 0.44621 0.011619 0.026872 0.067675 7.70888 9.21147 0.39657 0.169094 -0.055857 0.065303 0.95285 1.76848 0.71994 -0.000766 -0.082999 0.004664 0.41164 13.00761 1.25455 -0.050155 0.032750 0.027843 2.51264 1.64460 0.62994 0.001456 -0.048035 0.059438 1.92763 13.27622 1.23970 0.014858 -0.033701 0.038318 8.29288 2.00103 3.50017 -0.101453 0.073357 0.017466 7.45633 14.09543 4.11438 -0.016711 0.000461 -0.005935 7.21720 3.04624 3.05523 -0.006870 -0.011218 -0.058984 7.06914 12.97697 3.09802 0.023213 0.016472 -0.001590 5.92872 0.20929 7.49967 -0.110975 -0.055885 0.119829 4.45998 0.12450 6.96412 -0.054054 0.088421 0.044125 ----------------------------------------------------------------------------------- total drift: 0.000046 -0.000011 -0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8045413822 eV energy without entropy= -679.8045413822 energy(sigma->0) = -679.80454138 d Force = 0.8334641E-02[-0.367E-03, 0.170E-01] d Energy = 0.8525453E-02-0.191E-03 d Force = 0.3396345E+00[ 0.533E+00, 0.146E+00] d Ewald = 0.3391042E+00 0.530E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9487170E-02 (-0.1390773E+01) number of electron 560.0000068 magnetization augmentation part 34.7546890 magnetization free energy = -0.670148859612E+03 energy without entropy= -0.670148859612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2607790E-01 (-0.2924989E-01) number of electron 560.0000068 magnetization augmentation part 34.7523557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 1.0717 free energy = -0.670174937512E+03 energy without entropy= -0.670174937512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2124234E-02 (-0.7611762E-03) number of electron 560.0000068 magnetization augmentation part 34.7524531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.0580 1.9254 free energy = -0.670172813278E+03 energy without entropy= -0.670172813278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3650590E-03 (-0.4439006E-03) number of electron 560.0000068 magnetization augmentation part 34.7535178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.1946 1.0010 1.0010 free energy = -0.670172448219E+03 energy without entropy= -0.670172448219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3765112E-04 (-0.7181171E-04) number of electron 560.0000068 magnetization augmentation part 34.7535178 magnetization free energy = -0.670172485871E+03 energy without entropy= -0.670172485871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8022 2 -39.2423 3 -38.2553 4 -38.6385 5 -38.8022 6 -39.2423 7 -38.6385 8 -38.2553 9 -42.3846 10 -42.6025 11 -43.5008 12 -43.2862 13 -43.5818 14 -43.5818 15 -43.2862 16 -43.5008 17 -97.7843 18 -98.3943 19 -98.3299 20 -98.8692 21 -98.3943 22 -97.7843 23 -98.8692 24 -98.3299 25 -97.2292 26 -97.3200 27 -97.3774 28 -96.8879 29 -97.2292 30 -97.3200 31 -96.8879 32 -97.3774 33 -77.6275 34 -78.7037 35 -77.7068 36 -78.0184 37 -77.1033 38 -78.0863 39 -77.3534 40 -77.7516 41 -78.1559 42 -78.5819 43 -78.3663 44 -78.4990 45 -77.5767 46 -78.2054 47 -77.7720 48 -78.1888 49 -79.3836 50 -79.9315 51 -78.3857 52 -78.8895 53 -78.4207 54 -78.0211 55 -77.9651 56 -79.2367 57 -78.6130 58 -78.7834 59 -77.6915 60 -78.7037 61 -77.6275 62 -78.0184 63 -77.7068 64 -78.0863 65 -77.1033 66 -77.7516 67 -77.3534 68 -78.5819 69 -78.1559 70 -78.4990 71 -78.3663 72 -78.2055 73 -77.5767 74 -78.1888 75 -77.7720 76 -79.3836 77 -79.9315 78 -78.8895 79 -78.3857 80 -78.0211 81 -78.4207 82 -79.2367 83 -77.9651 84 -78.7834 85 -78.6130 86 -77.6915 87 -42.4353 88 -43.0557 89 -43.4432 90 -43.6937 91 -42.2709 92 -42.0847 93 -41.3421 94 -42.3536 95 -41.2855 96 -41.5387 97 -41.7817 98 -41.6812 99 -41.6772 100 -42.8190 101 -41.3746 102 -42.4987 103 -42.3136 104 -42.1940 105 -42.0400 106 -42.2737 107 -41.6930 108 -41.4982 109 -42.4353 110 -43.0557 111 -43.4433 112 -43.6938 113 -42.0847 114 -42.2710 115 -42.3537 116 -41.3421 117 -41.5386 118 -41.2855 119 -41.6813 120 -41.7816 121 -42.8190 122 -41.6771 123 -42.4986 124 -41.3745 125 -42.1940 126 -42.3136 127 -42.2738 128 -42.0400 129 -41.6929 130 -41.4982 E-fermi : -3.3793 XC(G=0): -4.1449 alpha+bet : -3.3226 Fermi energy: -3.3792625694 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3865 2.00000 53 -22.3862 2.00000 54 -22.3807 2.00000 55 -22.2898 2.00000 56 -22.2890 2.00000 57 -22.0611 2.00000 58 -22.0607 2.00000 59 -21.9927 2.00000 60 -21.9907 2.00000 61 -21.9541 2.00000 62 -21.9510 2.00000 63 -17.0929 2.00000 64 -17.0927 2.00000 65 -16.9628 2.00000 66 -16.9589 2.00000 67 -16.8752 2.00000 68 -16.8745 2.00000 69 -16.5580 2.00000 70 -16.5570 2.00000 71 -15.5334 2.00000 72 -15.5318 2.00000 73 -15.4483 2.00000 74 -15.4482 2.00000 75 -15.4127 2.00000 76 -15.4124 2.00000 77 -15.0807 2.00000 78 -15.0802 2.00000 79 -15.0311 2.00000 80 -15.0311 2.00000 81 -15.0189 2.00000 82 -15.0171 2.00000 83 -14.9848 2.00000 84 -14.9440 2.00000 85 -14.9154 2.00000 86 -14.9106 2.00000 87 -14.8823 2.00000 88 -14.8501 2.00000 89 -14.5445 2.00000 90 -14.5268 2.00000 91 -14.5130 2.00000 92 -14.5092 2.00000 93 -14.4843 2.00000 94 -14.4495 2.00000 95 -12.9737 2.00000 96 -12.9660 2.00000 97 -12.6335 2.00000 98 -12.6271 2.00000 99 -12.6090 2.00000 100 -12.5920 2.00000 101 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35079 7.96157 3.86780 0.042181 -0.037849 0.031624 5.40068 8.35778 6.19579 -0.000641 -0.007652 -0.015166 5.57042 13.19865 6.13345 0.024928 0.000236 0.011914 5.68406 2.71935 5.75205 0.019883 -0.064589 -0.006194 0.05081 0.06623 6.09293 -0.042181 0.037849 -0.031624 3.00093 -0.32998 3.76494 0.000641 0.007652 0.015166 2.71754 5.30845 4.20867 -0.019883 0.064589 0.006194 2.83118 10.88475 3.82727 -0.024928 -0.000236 -0.011914 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.94412 4.09618 0.78304 0.026560 0.027043 -0.104908 1.77738 13.09110 8.52265 -0.033737 -0.047821 -0.017572 5.70958 0.36049 1.88561 0.079681 -0.047946 -0.042330 2.69202 7.66731 8.07511 -0.079681 0.047946 0.042330 6.62422 10.99230 1.43807 0.033737 0.047821 0.017572 6.45748 3.93162 9.17768 -0.026560 -0.027043 0.104908 8.50727 13.60152 7.90140 -0.034812 -0.114039 0.049919 8.44917 2.64264 7.96632 -0.063392 -0.020835 -0.000531 3.77429 10.71822 8.00679 -0.062352 0.095203 0.177188 3.91648 5.26105 7.83880 0.066230 -0.015349 -0.144335 9.55426 5.38516 1.99441 0.063392 0.020835 0.000531 -0.10567 10.48188 2.05933 0.034812 0.114039 -0.049919 4.48512 2.76675 2.12192 -0.066230 0.015349 0.144335 4.62732 13.36518 1.95394 0.062352 -0.095203 -0.177188 2.19289 8.04688 5.77075 -0.009840 -0.021105 0.023708 8.31555 7.44457 7.15767 -0.100738 0.021067 0.037489 2.50557 14.04218 6.48439 0.098439 0.022714 0.026134 2.83063 1.57739 6.30015 -0.023899 -0.014159 -0.007005 6.20871 -0.01908 4.18997 0.009840 0.021105 -0.023708 0.08605 0.58323 2.80305 0.100738 -0.021067 -0.037489 5.57098 6.45041 3.66058 0.023899 0.014159 0.007005 5.89603 10.04122 3.47633 -0.098439 -0.022714 -0.026134 4.72457 11.51108 8.78467 -0.073720 -0.046197 -0.060018 4.54536 4.22080 8.70138 -0.034905 -0.028845 0.019834 -0.13100 12.54719 8.45133 0.054503 0.000128 0.017927 8.37145 4.04724 8.50255 0.048382 0.131888 -0.072237 7.15202 13.28884 8.31736 -0.044125 -0.016235 0.005369 7.01030 2.14781 8.13849 -0.067755 -0.017980 -0.075059 8.97269 14.92974 8.37104 -0.000882 0.047836 -0.010157 9.39091 1.81933 8.69983 0.049424 -0.051942 -0.126879 3.80167 9.27654 8.42650 0.039198 -0.029799 0.021444 4.51828 6.62013 8.19238 0.031827 0.087282 -0.009809 2.34563 11.20894 8.32440 0.074768 0.007683 -0.047703 2.46538 5.46300 8.16024 -0.090872 0.007819 0.003396 8.63948 13.56352 6.39300 0.005848 0.007370 0.020876 8.74638 2.64513 6.49889 0.001992 -0.093783 0.160537 4.00927 10.81033 6.55202 0.062681 -0.014977 -0.028879 4.14111 4.95611 6.42818 -0.007313 -0.018554 0.068804 1.01091 8.41156 8.92922 0.070544 -0.042901 0.011815 2.29975 5.47770 -0.70451 -0.067799 -0.083430 -0.044714 7.54322 10.88726 5.85026 0.176779 0.053609 0.054098 7.31780 5.01664 5.64521 0.023510 -0.077114 -0.000605 1.63190 14.61292 9.78623 0.100477 -0.054667 0.039902 2.42729 1.05371 9.42611 0.072470 0.001490 0.075221 7.32202 10.39970 8.44006 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5.16741 2.37654 10.86972 -0.149936 -0.059316 0.023905 1.66791 2.57573 5.00148 0.068424 -0.057695 0.026019 1.55996 13.50719 4.72023 0.111625 0.020221 0.099678 0.84115 2.29466 3.67185 0.033623 -0.015431 -0.031083 0.98395 13.45639 3.14128 0.078128 -0.010114 -0.098276 5.77596 6.83876 1.49222 -0.076138 -0.006956 -0.014924 6.27638 8.59127 0.27820 0.070648 -0.041907 0.022243 6.85161 6.54072 0.44674 -0.009549 0.038823 0.078633 7.70698 9.21113 0.39615 0.080101 -0.012140 0.038854 0.95189 1.75957 0.72065 -0.032028 -0.073426 0.012275 0.41584 13.01175 1.25237 -0.018732 0.030176 0.026404 2.50977 1.63952 0.63399 -0.037695 -0.003692 0.021596 1.93531 13.27594 1.24179 0.064678 -0.084190 0.012615 8.30057 2.00612 3.49110 -0.065409 -0.001485 -0.008271 7.45398 14.09691 4.11353 -0.002892 -0.019969 0.005287 7.21575 3.04375 3.05189 0.031836 -0.020069 -0.015674 7.07025 12.97846 3.09704 0.067915 0.014408 0.069920 5.92711 0.21432 7.53854 -0.094306 -0.027644 0.094282 4.46771 0.12835 6.96800 0.030570 0.042282 0.095227 ----------------------------------------------------------------------------------- total drift: 0.000010 -0.000033 -0.000021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8339370325 eV energy without entropy= -679.8339370325 energy(sigma->0) = -679.83393703 d Force = 0.2942828E-01[ 0.124E-01, 0.464E-01] d Energy = 0.2939565E-01 0.326E-04 d Force = 0.8783999E+01[ 0.906E+01, 0.851E+01] d Ewald = 0.8783823E+01 0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029396 1 .order -0.029428 -0.046410 -0.012447 (g-gl).g = 0.126E+00 g.g = 0.121E+00 gl.gl = 0.140E+00 g(Force) = 0.121E+00 g(Stress)= 0.000E+00 ortho = 0.132E-02 gamma = 0.89539 trial = 0.38101 opt step = 0.52064 (harmonic = 0.52064) maximal distance =0.05311785 next E = -679.836251 (d E = -0.03171) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2819596E-03 (-0.1866734E+00) number of electron 560.0000077 magnetization augmentation part 34.7550749 magnetization free energy = -0.670172730179E+03 energy without entropy= -0.670172730179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3630723E-02 (-0.4004974E-02) number of electron 560.0000077 magnetization augmentation part 34.7537552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0868 1.0868 free energy = -0.670176360902E+03 energy without entropy= -0.670176360902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2486004E-03 (-0.9786720E-04) number of electron 560.0000077 magnetization augmentation part 34.7542953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 1.0444 1.9994 free energy = -0.670176112301E+03 energy without entropy= -0.670176112301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1259380E-04 (-0.5940075E-04) number of electron 560.0000077 magnetization augmentation part 34.7542953 magnetization free energy = -0.670176099707E+03 energy without entropy= -0.670176099707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8008 2 -39.2448 3 -38.2580 4 -38.6278 5 -38.8008 6 -39.2448 7 -38.6278 8 -38.2580 9 -42.3872 10 -42.6021 11 -43.4966 12 -43.2881 13 -43.5863 14 -43.5863 15 -43.2881 16 -43.4966 17 -97.7848 18 -98.3943 19 -98.3271 20 -98.8676 21 -98.3943 22 -97.7848 23 -98.8676 24 -98.3271 25 -97.2295 26 -97.3202 27 -97.3755 28 -96.8866 29 -97.2295 30 -97.3202 31 -96.8866 32 -97.3755 33 -77.6105 34 -78.6979 35 -77.7096 36 -78.0127 37 -77.1027 38 -78.0878 39 -77.3538 40 -77.7603 41 -78.1606 42 -78.5920 43 -78.3683 44 -78.5073 45 -77.5746 46 -78.1993 47 -77.7807 48 -78.1677 49 -79.3818 50 -79.9331 51 -78.3911 52 -78.8857 53 -78.4192 54 -78.0202 55 -77.9656 56 -79.2359 57 -78.6160 58 -78.7799 59 -77.6884 60 -78.6979 61 -77.6105 62 -78.0127 63 -77.7096 64 -78.0878 65 -77.1027 66 -77.7603 67 -77.3538 68 -78.5921 69 -78.1606 70 -78.5073 71 -78.3683 72 -78.1993 73 -77.5746 74 -78.1677 75 -77.7808 76 -79.3818 77 -79.9331 78 -78.8857 79 -78.3911 80 -78.0202 81 -78.4192 82 -79.2359 83 -77.9656 84 -78.7799 85 -78.6160 86 -77.6884 87 -42.4332 88 -43.0592 89 -43.4504 90 -43.6898 91 -42.3128 92 -42.0731 93 -41.3454 94 -42.3478 95 -41.2933 96 -41.5281 97 -41.7711 98 -41.6809 99 -41.6785 100 -42.8181 101 -41.3775 102 -42.4946 103 -42.3136 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105078.04679104358.26514************ -589.08713 165.19543 720.24255 Hartree114088.79571113627.88866************ -341.51972 -1.08854 429.26166 E(xc) -2506.00786 -2508.03451 -2508.24912 -0.53539 0.25626 2.89622 Local ************************213380.28788 893.33521 -126.66938 -1064.18203 n-local -670.62501 -677.44341 -677.43478 -3.75622 5.14119 -1.65379 augment 151.17877 157.49730 166.13409 1.97048 -3.26243 -4.61770 Kinetic 10140.64713 10251.48280 10323.88371 43.29317 -39.01250 -84.08193 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05162 -10.30791 -7.87383 -0.67120 0.21567 0.69427 ------------------------------------------------------------------------------------- Total 2.49133 4.85836 -1.39100 3.02919 0.77571 -1.44075 in kB 1.12573 2.19529 -0.62853 1.36877 0.35051 -0.65101 external pressure = 0.90 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 ----------------------------------------------------------------------------------------------- 0.374E+02 0.155E+02 0.234E+03 -.372E+02 -.149E+02 -.236E+03 -.929E-01 -.538E+00 0.202E+01 0.868E-04 0.454E-02 -.673E-02 -.707E+02 0.315E+02 -.318E+03 0.695E+02 -.318E+02 0.318E+03 0.116E+01 0.276E+00 -.261E+00 0.368E-02 0.991E-02 0.480E-02 0.829E+02 -.731E+02 -.356E+03 -.826E+02 0.738E+02 0.358E+03 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0.95153 1.75630 0.72090 -0.043401 -0.070285 0.015338 0.41737 13.01327 1.25157 -0.007966 0.028698 0.025686 2.50872 1.63766 0.63548 -0.051370 0.012302 0.008240 1.93812 13.27584 1.24256 0.082678 -0.102764 0.003250 8.30339 2.00799 3.48778 -0.051983 -0.029056 -0.017943 7.45312 14.09746 4.11321 0.001860 -0.027491 0.009186 7.21521 3.04284 3.05067 0.045227 -0.023180 -0.000586 7.07066 12.97901 3.09668 0.084178 0.013564 0.095650 5.92652 0.21616 7.55278 -0.106610 -0.031757 0.081770 4.47054 0.12976 6.96942 0.060699 0.025262 0.113709 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000035 -0.000031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8362291842 eV energy without entropy= -679.8362291842 energy(sigma->0) = -679.83622918 d Force = 0.1956101E-02[-0.650E-03, 0.456E-02] d Energy = 0.2292152E-02-0.336E-03 d Force = 0.3357343E+01[ 0.339E+01, 0.332E+01] d Ewald = 0.3357355E+01-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7263792E-02 (-0.1192050E+01) number of electron 560.0000091 magnetization augmentation part 34.7476713 magnetization free energy = -0.670183376093E+03 energy without entropy= -0.670183376093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2305815E-01 (-0.2591368E-01) number of electron 560.0000091 magnetization augmentation part 34.7477000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 1.0455 free energy = -0.670206434243E+03 energy without entropy= -0.670206434243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1567947E-02 (-0.6617983E-03) number of electron 560.0000091 magnetization augmentation part 34.7476870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 1.0734 1.8756 free energy = -0.670204866296E+03 energy without entropy= -0.670204866296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2429102E-03 (-0.3678964E-03) number of electron 560.0000091 magnetization augmentation part 34.7473572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 2.2369 1.0493 1.0493 free energy = -0.670204623386E+03 energy without entropy= -0.670204623386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 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0.001092 0.000936 0.015823 7.21479 3.04012 3.04763 0.009407 -0.004660 -0.042571 7.07332 12.98063 3.09768 0.027205 -0.005755 0.004515 5.92295 0.22010 7.58967 -0.031532 0.039073 0.075680 4.47875 0.13375 6.97518 0.084928 0.018319 0.128282 ----------------------------------------------------------------------------------- total drift: -0.000007 -0.000020 -0.000070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8624425560 eV energy without entropy= -679.8624425560 energy(sigma->0) = -679.86244256 d Force = 0.2583293E-01[ 0.121E-01, 0.395E-01] d Energy = 0.2621337E-01-0.380E-03 d Force = 0.1746040E+02[ 0.177E+02, 0.172E+02] d Ewald = 0.1746004E+02 0.368E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026213 1 .order -0.025833 -0.039525 -0.012141 (g-gl).g = 0.102E+00 g.g = 0.101E+00 gl.gl = 0.121E+00 g(Force) = 0.101E+00 g(Stress)= 0.000E+00 ortho =-0.465E-02 gamma = 0.84547 trial = 0.40893 opt step = 0.59023 (harmonic = 0.59023) maximal distance =0.05324023 next E = -679.864753 (d E = -0.02852) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6388394E-03 (-0.2336329E+00) number of electron 560.0000098 magnetization augmentation part 34.7438276 magnetization free energy = -0.670203984547E+03 energy without entropy= -0.670203984547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4563829E-02 (-0.5090584E-02) number of electron 560.0000098 magnetization augmentation part 34.7436647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 1.0555 free energy = -0.670208548376E+03 energy without entropy= -0.670208548376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2814219E-03 (-0.1262254E-03) number of electron 560.0000098 magnetization augmentation part 34.7441104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 1.0654 1.9358 free energy = -0.670208266954E+03 energy without entropy= -0.670208266954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2476689E-04 (-0.6905570E-04) number of electron 560.0000098 magnetization augmentation part 34.7441104 magnetization free energy = -0.670208242187E+03 energy without entropy= -0.670208242187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7943 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251750 Edisp (eV): -9.65674 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 105057.30738104336.08528************ -590.52349 167.56498 719.81198 Hartree114066.16104113612.66025************ -338.85801 -3.41939 427.17637 E(xc) -2505.85133 -2507.85466 -2508.09139 -0.56579 0.26394 2.92053 Local ************************213348.10742 890.39928 -124.76563 -1059.30971 n-local -669.46583 -677.52311 -676.90102 -3.78047 5.26843 -1.85015 augment 151.13759 157.41386 166.08166 2.10689 -3.37014 -4.75889 Kinetic 10138.99617 10251.30021 10323.22832 45.17925 -40.62044 -85.89389 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05964 -10.30315 -7.87416 -0.68631 0.21899 0.68527 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8649845719 eV energy without entropy= -679.8649845719 energy(sigma->0) = -679.86498457 d Force = 0.2230846E-02[-0.921E-03, 0.538E-02] d Energy = 0.2542016E-02-0.311E-03 d Force = 0.7909710E+01[ 0.796E+01, 0.786E+01] d Ewald = 0.7909704E+01 0.600E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8607765E-02 (-0.1299525E+01) number of electron 560.0000075 magnetization augmentation part 34.7357850 magnetization free energy = -0.670216874718E+03 energy without entropy= -0.670216874718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2374898E-01 (-0.2663753E-01) number of electron 560.0000075 magnetization augmentation part 34.7401873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.670240623702E+03 energy without entropy= -0.670240623702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1705329E-02 (-0.6052111E-03) number of electron 560.0000075 magnetization augmentation part 34.7384401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 1.0053 2.0891 free energy = -0.670238918374E+03 energy without entropy= -0.670238918374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3142793E-03 (-0.5758356E-03) number of electron 560.0000075 magnetization augmentation part 34.7362523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.2103 0.9253 0.9253 free energy = -0.670238604094E+03 energy without entropy= -0.670238604094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1823057E-05 (-0.9871960E-04) number of electron 560.0000075 magnetization augmentation part 34.7362523 magnetization free energy = -0.670238605918E+03 energy without entropy= -0.670238605918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7887 2 -39.2223 3 -38.2659 4 -38.6125 5 -38.7886 6 -39.2223 7 -38.6125 8 -38.2659 9 -42.3924 10 -42.6321 11 -43.5037 12 -43.2873 13 -43.5404 14 -43.5404 15 -43.2873 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9.21234 0.39607 -0.033627 0.088961 -0.011942 0.94807 1.73352 0.72247 0.000502 -0.004922 -0.016373 0.42620 13.02384 1.24832 0.047406 0.037741 0.034114 2.50076 1.62679 0.64522 0.065275 -0.024255 0.029532 1.95725 13.26949 1.24808 -0.080262 -0.057011 0.035865 8.31676 2.01716 3.46692 -0.076831 0.018352 0.026969 7.44809 14.09966 4.11212 -0.001694 0.057449 0.024884 7.21405 3.03635 3.04222 -0.012839 0.019312 -0.049592 7.07709 12.98265 3.09839 -0.034741 -0.026809 -0.101985 5.91759 0.22665 7.64293 -0.073070 0.002443 0.026743 4.49205 0.13963 6.98577 -0.002068 0.081767 0.084757 ----------------------------------------------------------------------------------- total drift: -0.000008 0.000005 -0.000103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8931506304 eV energy without entropy= -679.8931506304 energy(sigma->0) = -679.89315063 d Force = 0.2722285E-01[ 0.179E-01, 0.366E-01] d Energy = 0.2816606E-01-0.943E-03 d Force = 0.1827507E+02[ 0.185E+02, 0.180E+02] d Ewald = 0.1827548E+02-0.411E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028166 1 .order -0.027223 -0.036584 -0.017861 (g-gl).g = 0.105E+00 g.g = 0.102E+00 gl.gl = 0.101E+00 g(Force) = 0.102E+00 g(Stress)= 0.000E+00 ortho =-0.508E-02 gamma = 1.03978 trial = 0.37956 opt step = 0.62174 (harmonic = 0.74164) maximal distance =0.06044670 next E = -679.899094 (d E = -0.03411) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8945630E-03 (-0.5285282E+00) number of electron 560.0000046 magnetization augmentation part 34.7311027 magnetization free energy = -0.670237709531E+03 energy without entropy= -0.670237709531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9806181E-02 (-0.1094320E-01) number of electron 560.0000046 magnetization augmentation part 34.7337780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.670247515712E+03 energy without entropy= -0.670247515712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6746200E-03 (-0.2440763E-03) number of electron 560.0000046 magnetization augmentation part 34.7330873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 0.9992 2.1324 free energy = -0.670246841092E+03 energy without entropy= -0.670246841092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9965419E-04 (-0.2372913E-03) number of electron 560.0000046 magnetization augmentation part 34.7317794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.2223 0.9271 0.9271 free energy = -0.670246741438E+03 energy without entropy= -0.670246741438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6755770E-05 (-0.4127752E-04) number of electron 560.0000046 magnetization augmentation part 34.7317794 magnetization free energy = -0.670246748194E+03 energy without entropy= -0.670246748194E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7835 2 -39.2150 3 -38.2678 4 -38.6032 5 -38.7835 6 -39.2150 7 -38.6032 8 -38.2678 9 -42.3924 10 -42.6390 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0.45589 -0.015514 0.043527 0.077906 7.69941 9.21341 0.39594 0.042615 0.079548 -0.004932 0.94745 1.72771 0.72260 -0.024343 -0.009825 -0.001863 0.42846 13.02660 1.24760 0.077213 0.056638 0.045617 2.49902 1.62387 0.64790 0.080763 -0.027723 0.032354 1.96154 13.26755 1.24980 -0.077981 -0.063578 0.031063 8.31981 2.01929 3.46152 -0.092336 0.049141 0.050755 7.44681 14.10032 4.11198 -0.003007 0.085199 0.028873 7.21370 3.03471 3.03962 -0.017033 0.029345 -0.042268 7.07875 12.98348 3.09857 -0.057388 -0.034858 -0.144180 5.91518 0.22972 7.66647 -0.135984 -0.059264 -0.015185 4.49822 0.14225 6.99090 -0.066816 0.124654 0.052516 ----------------------------------------------------------------------------------- total drift: -0.000009 0.000001 -0.000115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8998856849 eV energy without entropy= -679.8998856849 energy(sigma->0) = -679.89988568 d Force = 0.6603402E-02[ 0.181E-02, 0.114E-01] d Energy = 0.6735055E-02-0.132E-03 d Force = 0.1194655E+02[ 0.121E+02, 0.118E+02] d Ewald = 0.1194675E+02-0.197E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7075302E-02 (-0.1115711E+01) number of electron 560.0000000 magnetization augmentation part 34.7345066 magnetization free energy = -0.670253816740E+03 energy without entropy= -0.670253816740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2193279E-01 (-0.2528515E-01) number of electron 560.0000000 magnetization augmentation part 34.7369834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 1.0019 free energy = -0.670275749526E+03 energy without entropy= -0.670275749526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1780862E-02 (-0.6904421E-03) number of electron 560.0000000 magnetization augmentation part 34.7357537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 1.0558 1.8399 free energy = -0.670273968663E+03 energy without entropy= -0.670273968663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3478527E-03 (-0.4509550E-03) number of electron 560.0000000 magnetization augmentation part 34.7349871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.1708 0.9935 0.9935 free energy = -0.670273620811E+03 energy without entropy= -0.670273620811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1310924E-05 (-0.7778840E-04) number of electron 560.0000000 magnetization augmentation part 34.7349871 magnetization free energy = -0.670273619500E+03 energy without entropy= -0.670273619500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7721 2 -39.2027 3 -38.2679 4 -38.5779 5 -38.7721 6 -39.2027 7 -38.5779 8 -38.2679 9 -42.3848 10 -42.6415 11 -43.5269 12 -43.2513 13 -43.5345 14 -43.5345 15 -43.2513 16 -43.5269 17 -97.7723 18 -98.3809 19 -98.3397 20 -98.8345 21 -98.3809 22 -97.7723 23 -98.8345 24 -98.3397 25 -97.2065 26 -97.2969 27 -97.3549 28 -96.8692 29 -97.2065 30 -97.2969 31 -96.8692 32 -97.3549 33 -77.6401 34 -78.6554 35 -77.6855 36 -78.0210 37 -77.1205 38 -78.0780 39 -77.3236 40 -77.7601 41 -78.1561 42 -78.5488 43 -78.3866 44 -78.4788 45 -77.5558 46 -78.1517 47 -77.7658 48 -78.1488 49 -79.4256 50 -79.9940 51 -78.3524 52 -78.8763 53 -78.3916 54 -78.0475 55 -78.0030 56 -79.2071 57 -78.6257 58 -78.7459 59 -77.6698 60 -78.6554 61 -77.6401 62 -78.0210 63 -77.6855 64 -78.0780 65 -77.1205 66 -77.7601 67 -77.3236 68 -78.5488 69 -78.1561 70 -78.4788 71 -78.3866 72 -78.1517 73 -77.5558 74 -78.1488 75 -77.7658 76 -79.4256 77 -79.9940 78 -78.8763 79 -78.3524 80 -78.0475 81 -78.3916 82 -79.2071 83 -78.0030 84 -78.7459 85 -78.6257 86 -77.6698 87 -42.4904 88 -43.0948 89 -43.5580 90 -43.7116 91 -42.2218 92 -42.0455 93 -41.2285 94 -42.3537 95 -41.2238 96 -41.5292 97 -41.7781 98 -41.7250 99 -41.7202 100 -42.7678 101 -41.3610 102 -42.4741 103 -42.3344 104 -42.1463 105 -42.0799 106 -42.2210 107 -41.6642 108 -41.4878 109 -42.4904 110 -43.0948 111 -43.5581 112 -43.7115 113 -42.0455 114 -42.2218 115 -42.3538 116 -41.2285 117 -41.5293 118 -41.2238 119 -41.7250 120 -41.7780 121 -42.7678 122 -41.7201 123 -42.4741 124 -41.3610 125 -42.1463 126 -42.3344 127 -42.2211 128 -42.0799 129 -41.6642 130 -41.4877 E-fermi : -3.3611 XC(G=0): -4.1467 alpha+bet : -3.3226 Fermi energy: -3.3610962993 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9304 2.00000 2 -31.9304 2.00000 3 -31.5041 2.00000 4 -31.5041 2.00000 5 -31.3211 2.00000 6 -31.3170 2.00000 7 -30.9963 2.00000 8 -30.9932 2.00000 9 -27.2360 2.00000 10 -27.2358 2.00000 11 -26.7901 2.00000 12 -26.7882 2.00000 13 -26.7114 2.00000 14 -26.7111 2.00000 15 -26.1894 2.00000 16 -26.1876 2.00000 17 -24.6722 2.00000 18 -24.6722 2.00000 19 -24.0101 2.00000 20 -24.0101 2.00000 21 -23.8843 2.00000 22 -23.8842 2.00000 23 -23.6309 2.00000 24 -23.5274 2.00000 25 -23.4448 2.00000 26 -23.3919 2.00000 27 -23.3785 2.00000 28 -23.3437 2.00000 29 -23.2603 2.00000 30 -23.2476 2.00000 31 -23.1488 2.00000 32 -23.1483 2.00000 33 -23.0730 2.00000 34 -23.0666 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283 1.3857 0.00000 284 1.4370 0.00000 285 1.8620 0.00000 286 1.8721 0.00000 287 2.1274 0.00000 288 2.5131 0.00000 289 2.7023 0.00000 290 2.7136 0.00000 291 2.7416 0.00000 292 2.7460 0.00000 293 2.7932 0.00000 294 2.8703 0.00000 295 2.9333 0.00000 296 3.0026 0.00000 297 3.0475 0.00000 298 3.0494 0.00000 299 3.1721 0.00000 300 3.1854 0.00000 301 3.2104 0.00000 302 3.2653 0.00000 303 3.3065 0.00000 304 3.3391 0.00000 305 3.3453 0.00000 306 3.3463 0.00000 307 3.4225 0.00000 308 3.4675 0.00000 309 3.4917 0.00000 310 3.5334 0.00000 311 3.5573 0.00000 312 3.5773 0.00000 313 3.6121 0.00000 314 3.6552 0.00000 315 3.6959 0.00000 316 3.7087 0.00000 317 3.7731 0.00000 318 3.8241 0.00000 319 3.8911 0.00000 320 3.9380 0.00000 321 3.9435 0.00000 322 3.9989 0.00000 323 4.0003 0.00000 324 4.0765 0.00000 325 4.0935 0.00000 326 4.1342 0.00000 327 4.1408 0.00000 328 4.1604 0.00000 329 4.1719 0.00000 330 4.2001 0.00000 331 4.2288 0.00000 332 4.2559 0.00000 333 4.2889 0.00000 334 4.2955 0.00000 335 4.3430 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-0.007130 -0.011155 0.008836 2.33385 5.43978 -0.73346 -0.000891 -0.085854 -0.063675 7.54939 10.87983 5.84840 0.000761 -0.053768 0.147365 7.31083 5.01370 5.63682 0.022784 -0.047359 0.002758 1.64091 14.61128 9.78932 0.099683 0.068818 -0.057193 2.43365 1.04877 9.39366 0.035755 -0.006405 0.073397 7.28949 10.40271 8.42737 0.025298 -0.028558 -0.032816 6.67691 5.91047 9.68308 -0.078858 -0.005204 -0.032751 0.84249 10.94014 6.01596 0.025472 0.006057 0.046544 0.57364 5.20512 6.18115 0.032209 -0.028252 0.065071 3.17068 8.42017 2.58112 0.018925 -0.021923 0.017078 3.86348 3.79655 1.24213 -0.048361 -0.026827 -0.019458 3.68393 12.56110 1.16908 0.006316 0.002703 -0.022505 0.03213 3.97435 1.48333 -0.036557 0.033799 -0.053780 8.52474 11.53545 1.50176 0.063291 -0.010818 -0.025527 1.41397 5.86869 1.81909 -0.116471 -0.000512 -0.142843 1.24868 10.80492 1.63246 0.022101 0.010402 0.022927 8.61360 6.21676 1.28214 0.089944 -0.004585 -0.049400 9.03557 9.15344 1.58969 0.017735 -0.006085 -0.053784 3.87557 1.39921 1.79139 0.009377 0.012812 0.009903 4.59474 14.79976 1.52268 -0.029163 -0.005988 -0.001300 5.93350 2.55601 1.79834 0.069941 -0.059387 0.021992 6.05869 12.87323 1.63738 -0.082708 0.058152 0.044404 9.27874 5.40819 3.46285 0.011060 -0.057317 0.117068 9.35855 10.52426 3.55927 0.060896 0.055004 -0.000910 4.25658 3.09494 3.52965 0.041624 -0.016242 -0.192857 4.38119 13.26322 3.40091 -0.023787 0.052807 -0.014976 7.37094 -0.38268 1.01622 0.007130 0.011155 -0.008836 6.06775 2.58802 10.69418 0.000891 0.085854 0.063675 1.09077 3.01410 4.32391 -0.022784 0.047359 -0.002758 0.85221 13.20357 4.11232 -0.000761 0.053768 -0.147365 5.96795 6.97903 0.56707 -0.035755 0.006405 -0.073397 6.76069 9.47212 0.17140 -0.099683 -0.068818 0.057193 1.72469 2.11733 0.27764 0.078858 0.005204 0.032751 1.11211 13.68069 1.53336 -0.025298 0.028558 0.032816 7.82796 2.82268 3.77958 -0.032209 0.028252 -0.065071 7.55911 13.14326 3.94477 -0.025472 -0.006057 -0.046544 5.23093 -0.39237 7.37960 -0.018925 0.021923 -0.017078 0.18174 8.20018 8.46372 0.015441 0.006881 0.014533 1.09249 9.38494 9.01280 0.010961 0.028994 -0.011596 1.95071 6.26307 -0.36817 0.025393 0.054770 -0.015380 3.27835 5.62720 -0.88337 0.068668 0.012752 0.001553 6.83380 10.59279 5.23903 -0.028261 0.021701 -0.051029 6.72324 5.45807 4.95829 -0.052360 0.017010 -0.039433 7.39435 10.63999 6.82761 0.005853 0.061634 -0.095300 7.54682 5.72474 6.28804 -0.022259 -0.001818 0.045977 2.11642 15.50057 9.65698 0.003048 -0.054106 0.030547 2.60652 1.17650 8.42912 0.096025 0.014602 0.001190 0.70426 14.86695 9.56506 -0.157219 -0.036087 -0.013736 1.56386 1.49109 9.50019 -0.018193 -0.027341 -0.062509 7.96856 11.05200 8.71312 -0.039472 -0.022841 -0.030094 7.45546 6.30795 9.23799 0.054215 0.015295 -0.021696 6.43603 10.81973 8.70802 0.021227 0.090295 -0.006233 5.90321 6.40835 9.30864 -0.010769 -0.017429 0.001074 0.95654 9.98045 5.84834 -0.007731 -0.032681 -0.024078 0.07968 6.00470 6.50527 0.052958 -0.000085 -0.045064 1.32186 11.09955 6.86491 -0.026336 0.008096 -0.009652 1.18871 4.99463 6.92539 -0.030304 -0.027725 -0.030838 2.49241 7.79527 2.26356 0.005674 -0.032508 -0.020830 3.89664 7.87952 2.96199 -0.044444 -0.016774 -0.115802 8.21986 -0.17238 1.49700 -0.015441 -0.006881 -0.014533 7.30911 -1.35714 0.94793 -0.010961 -0.028994 0.011596 6.45090 1.76473 10.32889 -0.025393 -0.054770 0.015380 5.12325 2.40060 10.84409 -0.068668 -0.012752 -0.001553 1.67836 2.56973 5.00243 0.052360 -0.017010 0.039433 1.56780 13.49061 4.72170 0.028261 -0.021701 0.051029 0.85478 2.30306 3.67268 0.022259 0.001818 -0.045977 1.00725 13.44341 3.13312 -0.005853 -0.061634 0.095300 5.79508 6.85130 1.53160 -0.096025 -0.014602 -0.001190 6.28518 8.58283 0.30374 -0.003048 0.054106 -0.030547 6.83775 6.53671 0.46053 0.018193 0.027341 0.062509 7.69735 9.21645 0.39566 0.157219 0.036087 0.013736 0.94614 1.71985 0.72274 -0.054215 -0.015295 0.021696 0.43304 13.03140 1.24760 0.039472 0.022841 0.030094 2.49839 1.61945 0.65209 0.010769 0.017429 -0.001074 1.96558 13.26367 1.25270 -0.021227 -0.090295 0.006233 8.32192 2.02310 3.45545 -0.052958 0.000085 0.045064 7.44506 14.10295 4.11238 0.007731 0.032681 0.024078 7.21289 3.03317 3.03534 0.030304 0.027725 0.030838 7.07974 12.98385 3.09582 0.026336 -0.008096 0.009652 5.90919 0.23253 7.69717 -0.005674 0.032508 0.020830 4.50496 0.14828 6.99873 0.044444 0.016774 0.115802 ----------------------------------------------------------------------------------- total drift: -0.000013 0.000001 -0.000099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9235892246 eV energy without entropy= -679.9235892246 energy(sigma->0) = -679.92358922 d Force = 0.2395553E-01[ 0.699E-02, 0.409E-01] d Energy = 0.2370354E-01 0.252E-03 d Force = 0.1660927E+02[ 0.168E+02, 0.165E+02] d Ewald = 0.1660871E+02 0.561E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023704 1 .order -0.023956 -0.040923 -0.006988 (g-gl).g = 0.758E-01 g.g = 0.900E-01 gl.gl = 0.102E+00 g(Force) = 0.900E-01 g(Stress)= 0.000E+00 ortho = 0.748E-02 gamma = 0.74524 trial = 0.42800 opt step = 0.51613 (harmonic = 0.51613) maximal distance =0.03701734 next E = -679.924561 (d E = -0.02468) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4940730E-03 (-0.4723411E-01) number of electron 559.9999989 magnetization augmentation part 34.7356119 magnetization free energy = -0.670274114884E+03 energy without entropy= -0.670274114884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9693199E-03 (-0.1093101E-02) number of electron 559.9999989 magnetization augmentation part 34.7359757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 1.0370 free energy = -0.670275084204E+03 energy without entropy= -0.670275084204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6111200E-04 (-0.2884853E-04) number of electron 559.9999989 magnetization augmentation part 34.7359757 magnetization free energy = -0.670275023092E+03 energy without entropy= -0.670275023092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7682 2 -39.1996 3 -38.2672 4 -38.5713 5 -38.7682 6 -39.1996 7 -38.5713 8 -38.2672 9 -42.3822 10 -42.6408 11 -43.5280 12 -43.2459 13 -43.5354 14 -43.5354 15 -43.2458 16 -43.5280 17 -97.7707 18 -98.3774 19 -98.3390 20 -98.8331 21 -98.3774 22 -97.7707 23 -98.8331 24 -98.3390 25 -97.2043 26 -97.2941 27 -97.3505 28 -96.8655 29 -97.2043 30 -97.2941 31 -96.8655 32 -97.3505 33 -77.6441 34 -78.6521 35 -77.6823 36 -78.0190 37 -77.1222 38 -78.0757 39 -77.3215 40 -77.7591 41 -78.1592 42 -78.5535 43 -78.3820 44 -78.4845 45 -77.5505 46 -78.1483 47 -77.7665 48 -78.1353 49 -79.4291 50 -79.9981 51 -78.3497 52 -78.8740 53 -78.3906 54 -78.0468 55 -78.0066 56 -79.2061 57 -78.6214 58 -78.7434 59 -77.6675 60 -78.6521 61 -77.6441 62 -78.0190 63 -77.6823 64 -78.0757 65 -77.1222 66 -77.7591 67 -77.3215 68 -78.5535 69 -78.1592 70 -78.4844 71 -78.3820 72 -78.1483 73 -77.5505 74 -78.1353 75 -77.7665 76 -79.4291 77 -79.9981 78 -78.8740 79 -78.3497 80 -78.0468 81 -78.3906 82 -79.2061 83 -78.0066 84 -78.7434 85 -78.6214 86 -77.6675 87 -42.4893 88 -43.1007 89 -43.5709 90 -43.7171 91 -42.2422 92 -42.0488 93 -41.2223 94 -42.3566 95 -41.2255 96 -41.5314 97 -41.7851 98 -41.7269 99 -41.7235 100 -42.7701 101 -41.3699 102 -42.4696 103 -42.3279 104 -42.1483 105 -42.0625 106 -42.2158 107 -41.6714 108 -41.4712 109 -42.4893 110 -43.1007 111 -43.5710 112 -43.7171 113 -42.0488 114 -42.2423 115 -42.3566 116 -41.2224 117 -41.5315 118 -41.2255 119 -41.7269 120 -41.7851 121 -42.7701 122 -41.7235 123 -42.4696 124 -41.3698 125 -42.1482 126 -42.3279 127 -42.2159 128 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-9.5805 2.00000 141 -9.4074 2.00000 142 -9.3978 2.00000 143 -9.3670 2.00000 144 -9.3505 2.00000 145 -9.2635 2.00000 146 -9.2625 2.00000 147 -9.2253 2.00000 148 -9.2136 2.00000 149 -8.9950 2.00000 150 -8.8972 2.00000 151 -8.8829 2.00000 152 -8.8249 2.00000 153 -8.7991 2.00000 154 -8.7535 2.00000 155 -8.7099 2.00000 156 -8.6398 2.00000 157 -8.6334 2.00000 158 -8.3970 2.00000 159 -8.3504 2.00000 160 -8.2443 2.00000 161 -8.2302 2.00000 162 -8.1898 2.00000 163 -8.1069 2.00000 164 -7.9045 2.00000 165 -7.8888 2.00000 166 -7.8534 2.00000 167 -7.5592 2.00000 168 -7.5303 2.00000 169 -7.2597 2.00000 170 -7.2572 2.00000 171 -7.2166 2.00000 172 -7.1975 2.00000 173 -7.1680 2.00000 174 -7.1550 2.00000 175 -7.1374 2.00000 176 -7.0774 2.00000 177 -7.0232 2.00000 178 -7.0146 2.00000 179 -6.9963 2.00000 180 -6.9448 2.00000 181 -6.8590 2.00000 182 -6.8263 2.00000 183 -6.8153 2.00000 184 -6.7676 2.00000 185 -6.7568 2.00000 186 -6.7267 2.00000 187 -6.7251 2.00000 188 -6.6896 2.00000 189 -6.6645 2.00000 190 -6.6137 2.00000 191 -6.6078 2.00000 192 -6.5615 2.00000 193 -6.5218 2.00000 194 -6.5006 2.00000 195 -6.4855 2.00000 196 -6.4726 2.00000 197 -6.4451 2.00000 198 -6.4309 2.00000 199 -6.3681 2.00000 200 -6.3631 2.00000 201 -6.3138 2.00000 202 -6.2797 2.00000 203 -6.2605 2.00000 204 -6.2552 2.00000 205 -6.2082 2.00000 206 -6.1832 2.00000 207 -6.1708 2.00000 208 -6.1190 2.00000 209 -6.1024 2.00000 210 -6.0586 2.00000 211 -6.0504 2.00000 212 -6.0347 2.00000 213 -6.0077 2.00000 214 -5.9091 2.00000 215 -5.8265 2.00000 216 -5.8150 2.00000 217 -5.7526 2.00000 218 -5.6931 2.00000 219 -5.6622 2.00000 220 -5.6510 2.00000 221 -5.6119 2.00000 222 -5.6008 2.00000 223 -5.5835 2.00000 224 -5.5560 2.00000 225 -5.5023 2.00000 226 -5.4759 2.00000 227 -5.4411 2.00000 228 -5.4241 2.00000 229 -5.3002 2.00000 230 -5.2744 2.00000 231 -5.2575 2.00000 232 -5.2487 2.00000 233 -5.2467 2.00000 234 -5.1658 2.00000 235 -5.1371 2.00000 236 -5.1266 2.00000 237 -5.0770 2.00000 238 -5.0537 2.00000 239 -5.0253 2.00000 240 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----------------------------------------------------------------------------------------------- -.130E-04 0.699E-05 -.838E-04 -.121E-12 -.711E-14 -.382E-11 0.364E-13 0.906E-13 0.360E-13 -.293E-07 -.197E-05 -.820E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36790 7.96503 3.87959 0.037519 -0.012609 0.034451 5.41773 8.38009 6.19841 -0.013230 -0.005442 -0.001558 5.57324 13.20783 6.12884 0.040156 0.008730 0.027484 5.70167 2.69222 5.73370 -0.005930 -0.047918 0.023164 0.03371 0.06277 6.08113 -0.037519 0.012609 -0.034451 2.98387 -0.35229 3.76231 0.013230 0.005442 0.001558 2.69993 5.33558 4.22703 0.005930 0.047918 -0.023164 2.82836 10.87557 3.83188 -0.040156 -0.008730 -0.027484 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.94235 4.08255 0.77020 0.037779 -0.048132 -0.015083 1.77641 13.08658 8.51620 0.018092 0.065626 0.025145 5.70524 0.35313 1.88273 -0.030412 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0.021683 0.023014 7.21273 3.03285 3.03445 0.038944 0.027817 0.044817 7.07994 12.98393 3.09525 0.042789 -0.003089 0.040390 5.90796 0.23311 7.70349 0.014072 0.045393 0.025711 4.50635 0.14952 7.00035 0.065361 -0.004794 0.127235 ----------------------------------------------------------------------------------- total drift: -0.000013 0.000005 -0.000092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9243423464 eV energy without entropy= -679.9243423464 energy(sigma->0) = -679.92434235 d Force = 0.7318996E-03[ 0.248E-04, 0.144E-02] d Energy = 0.7531218E-03-0.212E-04 d Force = 0.3456674E+01[ 0.346E+01, 0.345E+01] d Ewald = 0.3456671E+01 0.279E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4530241E-02 (-0.1027444E+01) number of electron 559.9999935 magnetization augmentation part 34.7374167 magnetization free energy = -0.670279614445E+03 energy without entropy= -0.670279614445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1958240E-01 (-0.2322548E-01) number of electron 559.9999935 magnetization augmentation part 34.7370974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 0.9882 free energy = -0.670299196848E+03 energy without entropy= -0.670299196848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1391099E-02 (-0.6584412E-03) number of electron 559.9999935 magnetization augmentation part 34.7376563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 1.0732 1.6316 free energy = -0.670297805749E+03 energy without entropy= -0.670297805749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2242642E-03 (-0.3917596E-03) number of electron 559.9999936 magnetization augmentation part 34.7377187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.0553 1.0100 1.0100 free energy = -0.670297581485E+03 energy without entropy= -0.670297581485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6234972E-05 (-0.7155188E-04) number of electron 559.9999936 magnetization augmentation part 34.7377187 magnetization free energy = -0.670297587720E+03 energy without entropy= -0.670297587720E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7683 2 -39.1861 3 -38.2664 4 -38.5775 5 -38.7683 6 -39.1861 7 -38.5775 8 -38.2664 9 -42.3921 10 -42.6460 11 -43.5327 12 -43.2514 13 -43.5236 14 -43.5236 15 -43.2514 16 -43.5327 17 -97.7685 18 -98.3699 19 -98.3437 20 -98.8277 21 -98.3699 22 -97.7685 23 -98.8277 24 -98.3437 25 -97.2022 26 -97.2819 27 -97.3441 28 -96.8666 29 -97.2022 30 -97.2819 31 -96.8666 32 -97.3441 33 -77.6635 34 -78.6407 35 -77.7074 36 -77.9954 37 -77.0984 38 -78.0930 39 -77.3214 40 -77.7178 41 -78.1565 42 -78.5471 43 -78.3869 44 -78.4547 45 -77.5498 46 -78.1631 47 -77.7537 48 -78.1721 49 -79.4387 50 -80.0055 51 -78.3573 52 -78.8722 53 -78.3949 54 -78.0388 55 -78.0052 56 -79.1979 57 -78.6188 58 -78.7413 59 -77.6696 60 -78.6407 61 -77.6635 62 -77.9954 63 -77.7074 64 -78.0930 65 -77.0984 66 -77.7178 67 -77.3214 68 -78.5471 69 -78.1565 70 -78.4547 71 -78.3869 72 -78.1631 73 -77.5498 74 -78.1721 75 -77.7537 76 -79.4387 77 -80.0055 78 -78.8722 79 -78.3573 80 -78.0388 81 -78.3949 82 -79.1979 83 -78.0052 84 -78.7413 85 -78.6188 86 -77.6696 87 -42.5055 88 -43.1074 89 -43.5805 90 -43.7025 91 -42.2627 92 -42.0358 93 -41.2674 94 -42.3579 95 -41.2645 96 -41.5059 97 -41.7612 98 -41.7196 99 -41.7491 100 -42.7320 101 -41.3649 102 -42.4692 103 -42.3032 104 -42.1598 105 -42.0484 106 -42.2229 107 -41.6642 108 -41.4803 109 -42.5055 110 -43.1074 111 -43.5805 112 -43.7024 113 -42.0358 114 -42.2628 115 -42.3579 116 -41.2674 117 -41.5058 118 -41.2644 119 -41.7196 120 -41.7612 121 -42.7320 122 -41.7490 123 -42.4692 124 -41.3649 125 -42.1598 126 -42.3033 127 -42.2229 128 -42.0484 129 -41.6643 130 -41.4803 E-fermi : -3.3573 XC(G=0): -4.1534 alpha+bet : -3.3226 Fermi energy: -3.3572968199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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(eV/Angst) ----------------------------------------------------------------------------------- 8.37244 7.96467 3.88306 0.034027 -0.000397 0.031020 5.41997 8.38369 6.19897 -0.014215 0.000141 0.000639 5.57532 13.20952 6.12915 0.042454 0.015631 0.025761 5.70475 2.68509 5.73135 -0.009090 -0.047924 0.022073 0.02916 0.06313 6.07767 -0.034027 0.000397 -0.031020 2.98164 -0.35589 3.76176 0.014215 -0.000141 -0.000639 2.69685 5.34271 4.22938 0.009090 0.047924 -0.022073 2.82628 10.87388 3.83157 -0.042454 -0.015631 -0.025761 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.94442 4.07824 0.76634 -0.014949 -0.039804 -0.003542 1.77652 13.08773 8.51616 0.039127 0.060837 0.016568 5.70411 0.35233 1.88061 -0.046780 0.048753 -0.006055 2.69749 7.67547 8.08012 0.046780 -0.048753 0.006055 6.62508 10.99567 1.44457 -0.039127 -0.060837 -0.016568 6.45718 3.94956 9.19438 0.014949 0.039804 0.003542 8.50830 13.59472 7.91243 -0.026557 -0.021769 -0.033564 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----------------------------------------------------------------------------------- total drift: -0.000027 0.000035 -0.000071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9454369372 eV energy without entropy= -679.9454369372 energy(sigma->0) = -679.94543694 d Force = 0.2086012E-01[ 0.106E-01, 0.311E-01] d Energy = 0.2109459E-01-0.234E-03 d Force = 0.2052773E+02[ 0.207E+02, 0.203E+02] d Ewald = 0.2052777E+02-0.355E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021095 1 .order -0.020860 -0.031114 -0.010606 (g-gl).g = 0.782E-01 g.g = 0.696E-01 gl.gl = 0.900E-01 g(Force) = 0.696E-01 g(Stress)= 0.000E+00 ortho = 0.281E-03 gamma = 0.86830 trial = 0.44562 opt step = 0.67610 (harmonic = 0.67610) maximal distance =0.04294273 next E = -679.947945 (d E = -0.02360) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1589366E-02 (-0.2750069E+00) number of electron 559.9999915 magnetization augmentation part 34.7378351 magnetization free energy = -0.670295992119E+03 energy without entropy= -0.670295992119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5360416E-02 (-0.6274197E-02) number of electron 559.9999915 magnetization augmentation part 34.7373820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.670301352535E+03 energy without entropy= -0.670301352535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3586349E-03 (-0.1699436E-03) number of electron 559.9999915 magnetization augmentation part 34.7380265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 1.0561 1.6990 free energy = -0.670300993900E+03 energy without entropy= -0.670300993900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3892212E-04 (-0.1026207E-03) number of electron 559.9999915 magnetization augmentation part 34.7380820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.0964 1.0173 1.0173 free energy = -0.670300954978E+03 energy without entropy= -0.670300954978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4920643E-05 (-0.1776001E-04) number of electron 559.9999915 magnetization augmentation part 34.7380820 magnetization free energy = -0.670300959898E+03 energy without entropy= -0.670300959898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7693 2 -39.1779 3 -38.2663 4 -38.5842 5 -38.7693 6 -39.1779 7 -38.5842 8 -38.2663 9 -42.3993 10 -42.6486 11 -43.5342 12 -43.2569 13 -43.5157 14 -43.5157 15 -43.2569 16 -43.5342 17 -97.7694 18 -98.3651 19 -98.3452 20 -98.8255 21 -98.3650 22 -97.7694 23 -98.8255 24 -98.3452 25 -97.2011 26 -97.2752 27 -97.3423 28 -96.8683 29 -97.2011 30 -97.2752 31 -96.8683 32 -97.3423 33 -77.6723 34 -78.6348 35 -77.7218 36 -77.9827 37 -77.0880 38 -78.1012 39 -77.3231 40 -77.6976 41 -78.1548 42 -78.5441 43 -78.3898 44 -78.4392 45 -77.5505 46 -78.1699 47 -77.7476 48 -78.1905 49 -79.4433 50 -80.0104 51 -78.3606 52 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----------------------------------------------------------------------------------------------- -.384E-04 0.616E-04 -.640E-04 -.114E-12 0.711E-13 0.507E-11 -.799E-14 0.462E-13 -.311E-14 -.169E-06 -.369E-05 -.381E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37479 7.96449 3.88485 0.031611 0.005715 0.029396 5.42112 8.38555 6.19925 -0.012870 0.004383 0.001910 5.57640 13.21039 6.12932 0.043067 0.015001 0.026686 5.70634 2.68141 5.73013 -0.015120 -0.043450 0.019971 0.02681 0.06331 6.07587 -0.031611 -0.005715 -0.029396 2.98048 -0.35775 3.76147 0.012870 -0.004383 -0.001910 2.69526 5.34639 4.23059 0.015120 0.043450 -0.019971 2.82520 10.87301 3.83141 -0.043067 -0.015001 -0.026686 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.94549 4.07601 0.76435 -0.041977 -0.040973 0.001175 1.77658 13.08832 8.51614 0.050588 0.058873 0.012629 5.70352 0.35192 1.87951 -0.053536 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0.018085 -0.094957 -0.007473 7.21289 3.03163 3.03003 -0.032085 0.056609 -0.036917 7.08270 12.98434 3.09280 0.065443 0.022630 0.106190 5.90021 0.23845 7.74643 0.031363 0.007766 0.008493 4.51773 0.15764 7.01525 0.034132 -0.030437 0.109059 ----------------------------------------------------------------------------------- total drift: -0.000039 0.000058 -0.000064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9480350454 eV energy without entropy= -679.9480350454 energy(sigma->0) = -679.94803505 d Force = 0.2633648E-02[-0.218E-03, 0.549E-02] d Energy = 0.2598108E-02 0.355E-04 d Force = 0.1076797E+02[ 0.108E+02, 0.107E+02] d Ewald = 0.1076800E+02-0.220E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1206899E-02 (-0.1067178E+01) number of electron 559.9999899 magnetization augmentation part 34.7382199 magnetization free energy = -0.670302161877E+03 energy without entropy= -0.670302161877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2065825E-01 (-0.2367156E-01) number of electron 559.9999899 magnetization augmentation part 34.7364455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.670322820127E+03 energy without entropy= -0.670322820127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1550894E-02 (-0.5613798E-03) number of electron 559.9999899 magnetization augmentation part 34.7371433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 1.0052 1.9336 free energy = -0.670321269233E+03 energy without entropy= -0.670321269233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3836323E-03 (-0.4699102E-03) number of electron 559.9999899 magnetization augmentation part 34.7378324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.1365 0.9248 0.9248 free energy = -0.670320885601E+03 energy without entropy= -0.670320885601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6229377E-05 (-0.8294486E-04) number of electron 559.9999899 magnetization augmentation part 34.7378324 magnetization free energy = -0.670320879371E+03 energy without entropy= -0.670320879371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7718 2 -39.1647 3 -38.2715 4 -38.5698 5 -38.7718 6 -39.1647 7 -38.5698 8 -38.2715 9 -42.4062 10 -42.6303 11 -43.5466 12 -43.2613 13 -43.5106 14 -43.5106 15 -43.2613 16 -43.5467 17 -97.7741 18 -98.3560 19 -98.3299 20 -98.8263 21 -98.3560 22 -97.7741 23 -98.8263 24 -98.3299 25 -97.1965 26 -97.2637 27 -97.3469 28 -96.8624 29 -97.1965 30 -97.2637 31 -96.8624 32 -97.3469 33 -77.6303 34 -78.6617 35 -77.7228 36 -77.9813 37 -77.0922 38 -78.0874 39 -77.3224 40 -77.6952 41 -78.1388 42 -78.5425 43 -78.3979 44 -78.4498 45 -77.5628 46 -78.1571 47 -77.7490 48 -78.1516 49 -79.4466 50 -80.0144 51 -78.3526 52 -78.8495 53 -78.3940 54 -78.0504 55 -77.9981 56 -79.1932 57 -78.6274 58 -78.7283 59 -77.6795 60 -78.6617 61 -77.6303 62 -77.9813 63 -77.7228 64 -78.0874 65 -77.0922 66 -77.6952 67 -77.3224 68 -78.5425 69 -78.1388 70 -78.4498 71 -78.3979 72 -78.1571 73 -77.5629 74 -78.1516 75 -77.7490 76 -79.4466 77 -80.0144 78 -78.8495 79 -78.3526 80 -78.0504 81 -78.3940 82 -79.1932 83 -77.9981 84 -78.7283 85 -78.6274 86 -77.6795 87 -42.5260 88 -43.1038 89 -43.5611 90 -43.7022 91 -42.2084 92 -41.9889 93 -41.2942 94 -42.3243 95 -41.2660 96 -41.5072 97 -41.7331 98 -41.7190 99 -41.7431 100 -42.7132 101 -41.3484 102 -42.4767 103 -42.3113 104 -42.1501 105 -42.0865 106 -42.2176 107 -41.6410 108 -41.5288 109 -42.5260 110 -43.1038 111 -43.5610 112 -43.7021 113 -41.9888 114 -42.2085 115 -42.3243 116 -41.2942 117 -41.5071 118 -41.2659 119 -41.7189 120 -41.7330 121 -42.7132 122 -41.7430 123 -42.4767 124 -41.3484 125 -42.1502 126 -42.3114 127 -42.2176 128 -42.0865 129 -41.6410 130 -41.5289 E-fermi : -3.3475 XC(G=0): -4.1505 alpha+bet : -3.3226 Fermi energy: -3.3474796294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.3827 2.00000 53 -22.3794 2.00000 54 -22.3709 2.00000 55 -22.2572 2.00000 56 -22.2564 2.00000 57 -22.0607 2.00000 58 -22.0604 2.00000 59 -21.9953 2.00000 60 -21.9923 2.00000 61 -21.9263 2.00000 62 -21.9234 2.00000 63 -17.0545 2.00000 64 -17.0545 2.00000 65 -16.8982 2.00000 66 -16.8943 2.00000 67 -16.8507 2.00000 68 -16.8498 2.00000 69 -16.5311 2.00000 70 -16.5298 2.00000 71 -15.4595 2.00000 72 -15.4579 2.00000 73 -15.3775 2.00000 74 -15.3773 2.00000 75 -15.3380 2.00000 76 -15.3376 2.00000 77 -15.0450 2.00000 78 -15.0446 2.00000 79 -14.9987 2.00000 80 -14.9985 2.00000 81 -14.9859 2.00000 82 -14.9849 2.00000 83 -14.9045 2.00000 84 -14.8722 2.00000 85 -14.8411 2.00000 86 -14.8392 2.00000 87 -14.8181 2.00000 88 -14.7837 2.00000 89 -14.5530 2.00000 90 -14.5388 2.00000 91 -14.5304 2.00000 92 -14.5275 2.00000 93 -14.4992 2.00000 94 -14.4636 2.00000 95 -12.9439 2.00000 96 -12.9371 2.00000 97 -12.6400 2.00000 98 -12.6278 2.00000 99 -12.5526 2.00000 100 -12.5340 2.00000 101 -12.2840 2.00000 102 -12.2693 2.00000 103 -11.9253 2.00000 104 -11.9162 2.00000 105 -11.8315 2.00000 106 -11.8223 2.00000 107 -11.5792 2.00000 108 -11.5657 2.00000 109 -11.4953 2.00000 110 -11.3935 2.00000 111 -11.3836 2.00000 112 -11.3710 2.00000 113 -11.2242 2.00000 114 -11.1307 2.00000 115 -11.1012 2.00000 116 -11.0016 2.00000 117 -10.6997 2.00000 118 -10.6900 2.00000 119 -10.6786 2.00000 120 -10.6732 2.00000 121 -10.5089 2.00000 122 -10.5046 2.00000 123 -10.4138 2.00000 124 -10.3639 2.00000 125 -10.3200 2.00000 126 -10.3188 2.00000 127 -10.3085 2.00000 128 -10.2928 2.00000 129 -10.2319 2.00000 130 -10.2227 2.00000 131 -10.1053 2.00000 132 -9.9916 2.00000 133 -9.9306 2.00000 134 -9.9200 2.00000 135 -9.9107 2.00000 136 -9.8549 2.00000 137 -9.8271 2.00000 138 -9.7828 2.00000 139 -9.7091 2.00000 140 -9.5839 2.00000 141 -9.3980 2.00000 142 -9.3862 2.00000 143 -9.3484 2.00000 144 -9.3347 2.00000 145 -9.2881 2.00000 146 -9.2872 2.00000 147 -9.2261 2.00000 148 -9.2132 2.00000 149 -8.9843 2.00000 150 -8.9213 2.00000 151 -8.9061 2.00000 152 -8.8230 2.00000 153 -8.7957 2.00000 154 -8.7428 2.00000 155 -8.7012 2.00000 156 -8.6383 2.00000 157 -8.6323 2.00000 158 -8.3929 2.00000 159 -8.3364 2.00000 160 -8.2273 2.00000 161 -8.2155 2.00000 162 -8.1754 2.00000 163 -8.0822 2.00000 164 -7.8953 2.00000 165 -7.8831 2.00000 166 -7.8413 2.00000 167 -7.5592 2.00000 168 -7.5298 2.00000 169 -7.2644 2.00000 170 -7.2613 2.00000 171 -7.2196 2.00000 172 -7.2045 2.00000 173 -7.1681 2.00000 174 -7.1615 2.00000 175 -7.1448 2.00000 176 -7.0858 2.00000 177 -7.0291 2.00000 178 -7.0142 2.00000 179 -6.9945 2.00000 180 -6.9469 2.00000 181 -6.8695 2.00000 182 -6.8229 2.00000 183 -6.8115 2.00000 184 -6.7741 2.00000 185 -6.7575 2.00000 186 -6.7280 2.00000 187 -6.7252 2.00000 188 -6.6982 2.00000 189 -6.6694 2.00000 190 -6.6307 2.00000 191 -6.6111 2.00000 192 -6.5682 2.00000 193 -6.5278 2.00000 194 -6.5096 2.00000 195 -6.4687 2.00000 196 -6.4616 2.00000 197 -6.4383 2.00000 198 -6.4304 2.00000 199 -6.3640 2.00000 200 -6.3628 2.00000 201 -6.3239 2.00000 202 -6.2850 2.00000 203 -6.2568 2.00000 204 -6.2509 2.00000 205 -6.1975 2.00000 206 -6.1819 2.00000 207 -6.1523 2.00000 208 -6.1105 2.00000 209 -6.0874 2.00000 210 -6.0485 2.00000 211 -6.0398 2.00000 212 -6.0231 2.00000 213 -6.0039 2.00000 214 -5.8895 2.00000 215 -5.8281 2.00000 216 -5.8093 2.00000 217 -5.7525 2.00000 218 -5.6924 2.00000 219 -5.6606 2.00000 220 -5.6392 2.00000 221 -5.6070 2.00000 222 -5.5993 2.00000 223 -5.5839 2.00000 224 -5.5486 2.00000 225 -5.4900 2.00000 226 -5.4755 2.00000 227 -5.4416 2.00000 228 -5.4239 2.00000 229 -5.3037 2.00000 230 -5.2574 2.00000 231 -5.2445 2.00000 232 -5.2330 2.00000 233 -5.2282 2.00000 234 -5.1598 2.00000 235 -5.1224 2.00000 236 -5.1074 2.00000 237 -5.0761 2.00000 238 -5.0539 2.00000 239 -5.0220 2.00000 240 -4.9971 2.00000 241 -4.9233 2.00000 242 -4.9211 2.00000 243 -4.8858 2.00000 244 -4.8733 2.00000 245 -4.8590 2.00000 246 -4.8548 2.00000 247 -4.8424 2.00000 248 -4.8388 2.00000 249 -4.8115 2.00000 250 -4.7968 2.00000 251 -4.7795 2.00000 252 -4.7763 2.00000 253 -4.7357 2.00000 254 -4.7086 2.00000 255 -4.6802 2.00000 256 -4.6692 2.00000 257 -4.6652 2.00000 258 -4.6559 2.00000 259 -4.6273 2.00000 260 -4.6235 2.00000 261 -4.5099 2.00000 262 -4.4987 2.00000 263 -4.4349 2.00000 264 -4.4211 2.00000 265 -4.3617 2.00000 266 -4.3379 2.00000 267 -4.3309 2.00000 268 -4.3206 2.00000 269 -4.3074 2.00000 270 -4.3055 2.00000 271 -4.2801 2.00000 272 -4.2711 2.00000 273 -4.1273 2.00000 274 -4.1125 2.00000 275 -4.0764 2.00000 276 -4.0680 2.00000 277 -3.9490 2.00000 278 -3.9369 2.00000 279 -3.6667 2.00000 280 -3.6652 2.00000 281 0.7263 0.00000 282 0.9535 0.00000 283 1.3725 0.00000 284 1.4325 0.00000 285 1.8631 0.00000 286 1.8726 0.00000 287 2.1314 0.00000 288 2.5271 0.00000 289 2.7037 0.00000 290 2.7146 0.00000 291 2.7317 0.00000 292 2.7486 0.00000 293 2.7884 0.00000 294 2.8737 0.00000 295 2.9368 0.00000 296 3.0117 0.00000 297 3.0450 0.00000 298 3.0573 0.00000 299 3.1705 0.00000 300 3.1993 0.00000 301 3.2008 0.00000 302 3.2664 0.00000 303 3.3130 0.00000 304 3.3333 0.00000 305 3.3420 0.00000 306 3.3504 0.00000 307 3.4372 0.00000 308 3.4558 0.00000 309 3.5011 0.00000 310 3.5413 0.00000 311 3.5662 0.00000 312 3.5842 0.00000 313 3.6241 0.00000 314 3.6642 0.00000 315 3.6994 0.00000 316 3.7019 0.00000 317 3.7931 0.00000 318 3.8370 0.00000 319 3.9048 0.00000 320 3.9477 0.00000 321 3.9543 0.00000 322 4.0144 0.00000 323 4.0145 0.00000 324 4.0832 0.00000 325 4.1093 0.00000 326 4.1448 0.00000 327 4.1490 0.00000 328 4.1569 0.00000 329 4.1817 0.00000 330 4.2282 0.00000 331 4.2346 0.00000 332 4.2737 0.00000 333 4.2866 0.00000 334 4.3061 0.00000 335 4.3530 0.00000 336 4.3650 0.00000 337 4.3876 0.00000 338 4.3979 0.00000 339 4.4477 0.00000 340 4.4574 0.00000 341 4.5003 0.00000 342 4.5258 0.00000 343 4.5637 0.00000 344 4.5832 0.00000 345 4.6092 0.00000 346 4.6431 0.00000 347 4.6457 0.00000 348 4.6553 0.00000 349 4.6779 0.00000 350 4.6962 0.00000 351 4.7127 0.00000 352 4.7450 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8933 2.00000 2 -31.8933 2.00000 3 -31.5024 2.00000 4 -31.5024 2.00000 5 -31.3117 2.00000 6 -31.3079 2.00000 7 -30.9996 2.00000 8 -30.9967 2.00000 9 -27.2507 2.00000 10 -27.2505 2.00000 11 -26.7587 2.00000 12 -26.7568 2.00000 13 -26.6999 2.00000 14 -26.6996 2.00000 15 -26.2036 2.00000 16 -26.2018 2.00000 17 -24.6788 2.00000 18 -24.6787 2.00000 19 -24.0423 2.00000 20 -24.0423 2.00000 21 -23.8625 2.00000 22 -23.8625 2.00000 23 -23.6068 2.00000 24 -23.4995 2.00000 25 -23.4279 2.00000 26 -23.3764 2.00000 27 -23.3690 2.00000 28 -23.3368 2.00000 29 -23.2627 2.00000 30 -23.2518 2.00000 31 -23.1473 2.00000 32 -23.1472 2.00000 33 -23.0935 2.00000 34 -23.0746 2.00000 35 -23.0457 2.00000 36 -23.0392 2.00000 37 -22.7935 2.00000 38 -22.7930 2.00000 39 -22.7435 2.00000 40 -22.7411 2.00000 41 -22.6450 2.00000 42 -22.6427 2.00000 43 -22.6299 2.00000 44 -22.6196 2.00000 45 -22.6023 2.00000 46 -22.5936 2.00000 47 -22.5239 2.00000 48 -22.5222 2.00000 49 -22.5072 2.00000 50 -22.5057 2.00000 51 -22.3838 2.00000 52 -22.3836 2.00000 53 -22.3702 2.00000 54 -22.3674 2.00000 55 -22.2571 2.00000 56 -22.2565 2.00000 57 -22.0613 2.00000 58 -22.0608 2.00000 59 -21.9962 2.00000 60 -21.9942 2.00000 61 -21.9265 2.00000 62 -21.9234 2.00000 63 -17.0552 2.00000 64 -17.0539 2.00000 65 -16.9237 2.00000 66 -16.9199 2.00000 67 -16.8229 2.00000 68 -16.8218 2.00000 69 -16.5302 2.00000 70 -16.5297 2.00000 71 -15.4608 2.00000 72 -15.4594 2.00000 73 -15.3778 2.00000 74 -15.3777 2.00000 75 -15.3400 2.00000 76 -15.3399 2.00000 77 -15.0442 2.00000 78 -15.0439 2.00000 79 -14.9987 2.00000 80 -14.9987 2.00000 81 -14.9894 2.00000 82 -14.9863 2.00000 83 -14.9037 2.00000 84 -14.8729 2.00000 85 -14.8411 2.00000 86 -14.8380 2.00000 87 -14.8157 2.00000 88 -14.7830 2.00000 89 -14.5540 2.00000 90 -14.5387 2.00000 91 -14.5297 2.00000 92 -14.5272 2.00000 93 -14.4988 2.00000 94 -14.4638 2.00000 95 -12.9428 2.00000 96 -12.9366 2.00000 97 -12.6253 2.00000 98 -12.6152 2.00000 99 -12.5554 2.00000 100 -12.5324 2.00000 101 -12.2797 2.00000 102 -12.2729 2.00000 103 -11.9495 2.00000 104 -11.9308 2.00000 105 -11.8345 2.00000 106 -11.8264 2.00000 107 -11.5699 2.00000 108 -11.5666 2.00000 109 -11.5183 2.00000 110 -11.3958 2.00000 111 -11.3915 2.00000 112 -11.3796 2.00000 113 -11.2153 2.00000 114 -11.1159 2.00000 115 -11.0950 2.00000 116 -10.9903 2.00000 117 -10.7100 2.00000 118 -10.7008 2.00000 119 -10.6696 2.00000 120 -10.6650 2.00000 121 -10.5162 2.00000 122 -10.4973 2.00000 123 -10.3904 2.00000 124 -10.3890 2.00000 125 -10.3337 2.00000 126 -10.3166 2.00000 127 -10.3071 2.00000 128 -10.2889 2.00000 129 -10.2199 2.00000 130 -10.2114 2.00000 131 -10.1292 2.00000 132 -9.9856 2.00000 133 -9.9433 2.00000 134 -9.9428 2.00000 135 -9.8950 2.00000 136 -9.8408 2.00000 137 -9.8184 2.00000 138 -9.7841 2.00000 139 -9.6789 2.00000 140 -9.5910 2.00000 141 -9.3857 2.00000 142 -9.3838 2.00000 143 -9.3446 2.00000 144 -9.3351 2.00000 145 -9.2909 2.00000 146 -9.2864 2.00000 147 -9.2657 2.00000 148 -9.2179 2.00000 149 -8.9846 2.00000 150 -8.9318 2.00000 151 -8.9065 2.00000 152 -8.8228 2.00000 153 -8.7996 2.00000 154 -8.7395 2.00000 155 -8.6357 2.00000 156 -8.6344 2.00000 157 -8.6170 2.00000 158 -8.3976 2.00000 159 -8.3499 2.00000 160 -8.2339 2.00000 161 -8.2229 2.00000 162 -8.1533 2.00000 163 -8.1004 2.00000 164 -7.8997 2.00000 165 -7.8860 2.00000 166 -7.8837 2.00000 167 -7.5440 2.00000 168 -7.5089 2.00000 169 -7.2590 2.00000 170 -7.2489 2.00000 171 -7.2110 2.00000 172 -7.1931 2.00000 173 -7.1606 2.00000 174 -7.1452 2.00000 175 -7.1422 2.00000 176 -7.1056 2.00000 177 -7.0410 2.00000 178 -7.0095 2.00000 179 -6.9303 2.00000 180 -6.9153 2.00000 181 -6.8449 2.00000 182 -6.8313 2.00000 183 -6.8012 2.00000 184 -6.7887 2.00000 185 -6.7808 2.00000 186 -6.7539 2.00000 187 -6.7404 2.00000 188 -6.7273 2.00000 189 -6.6710 2.00000 190 -6.6288 2.00000 191 -6.5888 2.00000 192 -6.5752 2.00000 193 -6.5355 2.00000 194 -6.5083 2.00000 195 -6.4868 2.00000 196 -6.4547 2.00000 197 -6.4299 2.00000 198 -6.4055 2.00000 199 -6.3591 2.00000 200 -6.3552 2.00000 201 -6.3382 2.00000 202 -6.3259 2.00000 203 -6.2487 2.00000 204 -6.2368 2.00000 205 -6.1748 2.00000 206 -6.1577 2.00000 207 -6.1337 2.00000 208 -6.1081 2.00000 209 -6.0930 2.00000 210 -6.0540 2.00000 211 -6.0522 2.00000 212 -6.0261 2.00000 213 -5.9842 2.00000 214 -5.9000 2.00000 215 -5.8881 2.00000 216 -5.8362 2.00000 217 -5.7554 2.00000 218 -5.6957 2.00000 219 -5.6809 2.00000 220 -5.6646 2.00000 221 -5.6328 2.00000 222 -5.6060 2.00000 223 -5.5969 2.00000 224 -5.5207 2.00000 225 -5.5001 2.00000 226 -5.4655 2.00000 227 -5.4490 2.00000 228 -5.4470 2.00000 229 -5.2967 2.00000 230 -5.2743 2.00000 231 -5.2702 2.00000 232 -5.1790 2.00000 233 -5.1734 2.00000 234 -5.1658 2.00000 235 -5.1309 2.00000 236 -5.1246 2.00000 237 -5.0774 2.00000 238 -5.0523 2.00000 239 -5.0487 2.00000 240 -5.0143 2.00000 241 -4.9089 2.00000 242 -4.8897 2.00000 243 -4.8686 2.00000 244 -4.8636 2.00000 245 -4.8609 2.00000 246 -4.8329 2.00000 247 -4.8299 2.00000 248 -4.8165 2.00000 249 -4.8126 2.00000 250 -4.7914 2.00000 251 -4.7678 2.00000 252 -4.7478 2.00000 253 -4.7315 2.00000 254 -4.7293 2.00000 255 -4.7139 2.00000 256 -4.7049 2.00000 257 -4.6810 2.00000 258 -4.6777 2.00000 259 -4.6512 2.00000 260 -4.6410 2.00000 261 -4.5134 2.00000 262 -4.5037 2.00000 263 -4.4319 2.00000 264 -4.4240 2.00000 265 -4.3612 2.00000 266 -4.3563 2.00000 267 -4.3192 2.00000 268 -4.3101 2.00000 269 -4.3018 2.00000 270 -4.3011 2.00000 271 -4.2893 2.00000 272 -4.2784 2.00000 273 -4.1166 2.00000 274 -4.1136 2.00000 275 -4.0798 2.00000 276 -4.0701 2.00000 277 -3.9480 2.00000 278 -3.9352 2.00000 279 -3.6704 2.00000 280 -3.6618 2.00000 281 1.0814 0.00000 282 1.1237 0.00000 283 1.4435 0.00000 284 1.5397 0.00000 285 1.9743 0.00000 286 1.9756 0.00000 287 2.1103 0.00000 288 2.2066 0.00000 289 2.3161 0.00000 290 2.3197 0.00000 291 2.4466 0.00000 292 2.5603 0.00000 293 2.6635 0.00000 294 2.6662 0.00000 295 2.8515 0.00000 296 2.9741 0.00000 297 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(eV/Angst) ----------------------------------------------------------------------------------- 8.37948 7.96426 3.88853 0.026437 0.012410 0.025428 5.42293 8.38890 6.19979 -0.013690 0.001214 0.005864 5.57906 13.21219 6.13007 0.034619 0.010996 0.025794 5.70887 2.67415 5.72835 -0.021206 -0.031763 0.018019 0.02212 0.06354 6.07220 -0.026437 -0.012410 -0.025428 2.97867 -0.36110 3.76093 0.013690 -0.001214 -0.005864 2.69273 5.35365 4.23238 0.021206 0.031763 -0.018019 2.82254 10.87121 3.83065 -0.034619 -0.010996 -0.025794 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.94663 4.07136 0.76086 -0.084055 -0.017268 0.010102 1.77758 13.09041 8.51633 0.058971 0.015213 -0.002647 5.70155 0.35227 1.87757 -0.065075 0.046348 0.008112 2.70005 7.67553 8.08315 0.065075 -0.046348 -0.008112 6.62402 10.99299 1.44440 -0.058971 -0.015213 0.002647 6.45497 3.95644 9.19987 0.084055 0.017268 -0.010102 8.50992 13.59154 7.91483 -0.090051 0.044628 -0.013251 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0.047200 ----------------------------------------------------------------------------------- total drift: -0.000040 0.000093 -0.000051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9656633046 eV energy without entropy= -679.9656633046 energy(sigma->0) = -679.96566330 d Force = 0.1792414E-01[ 0.799E-02, 0.279E-01] d Energy = 0.1762826E-01 0.296E-03 d Force = 0.2345035E+02[ 0.236E+02, 0.233E+02] d Ewald = 0.2345058E+02-0.230E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017628 1 .order -0.017924 -0.027862 -0.007986 (g-gl).g = 0.769E-01 g.g = 0.769E-01 gl.gl = 0.696E-01 g(Force) = 0.769E-01 g(Stress)= 0.000E+00 ortho =-0.947E-03 gamma = 1.10520 trial = 0.36707 opt step = 0.51457 (harmonic = 0.51457) maximal distance =0.03633263 next E = -679.967564 (d E = -0.01953) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5506898E-03 (-0.1723546E+00) number of electron 559.9999895 magnetization augmentation part 34.7371290 magnetization free energy = -0.670320334911E+03 energy without entropy= -0.670320334911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3401162E-02 (-0.3901644E-02) number of electron 559.9999895 magnetization augmentation part 34.7360835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.670323736072E+03 energy without entropy= -0.670323736072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2447845E-03 (-0.9206835E-04) number of electron 559.9999895 magnetization augmentation part 34.7367646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 0.9930 1.9862 free energy = -0.670323491288E+03 energy without entropy= -0.670323491288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4602475E-04 (-0.7882465E-04) number of electron 559.9999895 magnetization augmentation part 34.7367646 magnetization free energy = -0.670323445263E+03 energy without entropy= -0.670323445263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7723 2 -39.1573 3 -38.2739 4 -38.5611 5 -38.7723 6 -39.1573 7 -38.5611 8 -38.2739 9 -42.4093 10 -42.6201 11 -43.5525 12 -43.2629 13 -43.5072 14 -43.5072 15 -43.2629 16 -43.5526 17 -97.7756 18 -98.3524 19 -98.3237 20 -98.8255 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104928.33714104278.72781************ -582.94649 181.29040 728.10111 Hartree113960.61760113560.12354************ -316.88292 -5.39480 423.07779 E(xc) -2505.76261 -2507.70349 -2507.93421 -0.66076 0.34083 2.99062 Local ************************213224.66070 852.98937 -129.23617 -1055.87071 n-local -670.07691 -676.93321 -676.90324 -3.78155 5.40035 -2.08930 augment 151.10788 157.38245 165.93926 2.59204 -3.91994 -5.28158 Kinetic 10139.78610 10250.32639 10321.37877 51.15918 -48.36856 -92.74523 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.01777 -10.26798 -7.80968 -0.74542 0.26052 0.65456 ------------------------------------------------------------------------------------- Total 0.99483 2.16417 -0.39237 1.72345 0.37263 -1.16274 in kB 0.44952 0.97790 -0.17729 0.77875 0.16838 -0.52540 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and 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0.94034 1.69856 0.72421 0.033141 0.022162 0.015310 0.44642 13.04468 1.24927 0.008371 0.049937 0.038667 2.49677 1.60922 0.66319 0.034019 -0.030817 0.032422 1.97551 13.24567 1.26086 0.030763 -0.049335 0.003987 8.32483 2.03132 3.44212 -0.021636 -0.023897 0.040815 7.44133 14.10909 4.11468 -0.001827 -0.019456 -0.017117 7.21222 3.03201 3.02540 -0.035918 0.063597 -0.032906 7.08664 12.98524 3.09337 -0.023290 0.017425 -0.037999 5.89446 0.24314 7.78276 -0.020653 -0.081537 -0.053496 4.52815 0.16371 7.03049 -0.129829 0.057931 0.022627 ----------------------------------------------------------------------------------- total drift: -0.000038 0.000100 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9672963425 eV energy without entropy= -679.9672963425 energy(sigma->0) = -679.96729634 d Force = 0.1315125E-02[-0.579E-03, 0.321E-02] d Energy = 0.1633038E-02-0.318E-03 d Force = 0.9512836E+01[ 0.954E+01, 0.949E+01] d Ewald = 0.9512856E+01-0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1615542E-02 (-0.8184233E+00) number of electron 559.9999894 magnetization augmentation part 34.7381582 magnetization free energy = -0.670325106830E+03 energy without entropy= -0.670325106830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1620618E-01 (-0.1833456E-01) number of electron 559.9999894 magnetization augmentation part 34.7380236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.670341313009E+03 energy without entropy= -0.670341313009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1174807E-02 (-0.4266006E-03) number of electron 559.9999894 magnetization augmentation part 34.7383971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 1.0497 1.8980 free energy = -0.670340138202E+03 energy without entropy= -0.670340138202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3273102E-03 (-0.3379270E-03) number of electron 559.9999894 magnetization augmentation part 34.7389570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.1273 0.9665 0.9665 free energy = -0.670339810892E+03 energy without entropy= -0.670339810892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8104762E-05 (-0.6253346E-04) number of electron 559.9999894 magnetization augmentation part 34.7389570 magnetization free energy = -0.670339818996E+03 energy without entropy= -0.670339818996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7784 2 -39.1465 3 -38.2758 4 -38.5531 5 -38.7784 6 -39.1465 7 -38.5531 8 -38.2758 9 -42.3923 10 -42.6216 11 -43.5520 12 -43.2499 13 -43.5067 14 -43.5067 15 -43.2499 16 -43.5520 17 -97.7767 18 -98.3492 19 -98.3116 20 -98.8336 21 -98.3492 22 -97.7767 23 -98.8336 24 -98.3116 25 -97.1908 26 -97.2506 27 -97.3364 28 -96.8603 29 -97.1908 30 -97.2506 31 -96.8603 32 -97.3363 33 -77.6290 34 -78.6619 35 -77.6965 36 -77.9864 37 -77.1085 38 -78.0497 39 -77.3283 40 -77.6899 41 -78.1174 42 -78.5428 43 -78.3807 44 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-0.009830 0.037887 -0.012843 7.21116 3.03345 3.02213 0.011628 0.045442 0.020209 7.08844 12.98609 3.09297 -0.035180 0.019500 -0.051337 5.89079 0.24425 7.80249 0.104136 0.035267 0.013851 4.53162 0.16828 7.03962 -0.053044 -0.005125 0.054059 ----------------------------------------------------------------------------------- total drift: -0.000023 0.000093 -0.000042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9823023105 eV energy without entropy= -679.9823023105 energy(sigma->0) = -679.98230231 d Force = 0.1435980E-01[ 0.578E-02, 0.229E-01] d Energy = 0.1500597E-01-0.646E-03 d Force = 0.2531920E+02[ 0.254E+02, 0.252E+02] d Ewald = 0.2531897E+02 0.229E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015006 1 .order -0.014360 -0.022936 -0.005784 (g-gl).g = 0.570E-01 g.g = 0.607E-01 gl.gl = 0.769E-01 g(Force) = 0.607E-01 g(Stress)= 0.000E+00 ortho =-0.392E-02 gamma = 0.74090 trial = 0.39657 opt step = 0.50061 (harmonic = 0.53029) maximal distance =0.02489651 next E = -679.983073 (d E = -0.01578) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2262621E-03 (-0.5613728E-01) number of electron 559.9999895 magnetization augmentation part 34.7388136 magnetization free energy = -0.670340037154E+03 energy without entropy= -0.670340037154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1151873E-02 (-0.1286407E-02) number of electron 559.9999895 magnetization augmentation part 34.7385970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.670341189027E+03 energy without entropy= -0.670341189027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6997062E-04 (-0.2786011E-04) number of electron 559.9999895 magnetization augmentation part 34.7385970 magnetization free energy = -0.670341119056E+03 energy without entropy= -0.670341119056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7792 2 -39.1438 3 -38.2755 4 -38.5513 5 -38.7792 6 -39.1438 7 -38.5513 8 -38.2755 9 -42.3878 10 -42.6221 11 -43.5517 12 -43.2465 13 -43.5063 14 -43.5063 15 -43.2465 16 -43.5517 17 -97.7751 18 -98.3494 19 -98.3110 20 -98.8337 21 -98.3494 22 -97.7751 23 -98.8337 24 -98.3110 25 -97.1897 26 -97.2490 27 -97.3342 28 -96.8601 29 -97.1897 30 -97.2490 31 -96.8601 32 -97.3342 33 -77.6344 34 -78.6578 35 -77.6913 36 -77.9862 37 -77.1119 38 -78.0435 39 -77.3277 40 -77.6884 41 -78.1152 42 -78.5443 43 -78.3763 44 -78.4877 45 -77.5638 46 -78.1737 47 -77.7220 48 -78.1406 49 -79.4365 50 -80.0209 51 -78.3248 52 -78.8359 53 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-.670E-05 -.639E-13 -.853E-12 0.372E-11 -.711E-14 -.444E-14 -.369E-13 -.161E-05 0.798E-06 -.303E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.38675 7.96429 3.89435 0.022215 0.024669 0.024045 5.42514 8.39369 6.20077 -0.012623 0.007444 0.008912 5.58358 13.21500 6.13178 0.021233 0.012179 0.016983 5.71192 2.66317 5.72626 -0.018314 -0.020848 0.028368 0.01485 0.06351 6.06637 -0.022215 -0.024669 -0.024045 2.97646 -0.36589 3.75996 0.012623 -0.007444 -0.008912 2.68968 5.36463 4.23446 0.018314 0.020848 -0.028368 2.81802 10.86840 3.82895 -0.021233 -0.012179 -0.016983 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.94578 4.06461 0.75631 -0.097416 0.031631 0.021860 1.78051 13.09330 8.51640 0.040174 -0.060436 -0.033307 5.69705 0.35372 1.87511 -0.054448 -0.017433 0.005530 2.70455 7.67408 8.08561 0.054448 0.017433 -0.005530 6.62109 10.99010 1.44432 -0.040174 0.060436 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0.019895 -0.054634 5.88983 0.24455 7.80766 0.132825 0.062589 0.030063 4.53253 0.16948 7.04202 -0.035227 -0.020380 0.061127 ----------------------------------------------------------------------------------- total drift: -0.000017 0.000090 -0.000037 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9832382922 eV energy without entropy= -679.9832382922 energy(sigma->0) = -679.98323829 d Force = 0.9538553E-03[ 0.390E-03, 0.152E-02] d Energy = 0.9359817E-03 0.179E-04 d Force = 0.6670614E+01[ 0.668E+01, 0.666E+01] d Ewald = 0.6670610E+01 0.343E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5685351E-02 (-0.4285611E+00) number of electron 559.9999897 magnetization augmentation part 34.7354322 magnetization free energy = -0.670346874378E+03 energy without entropy= -0.670346874378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8280922E-02 (-0.9650607E-02) number of electron 559.9999897 magnetization augmentation part 34.7375012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.670355155300E+03 energy without entropy= -0.670355155300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6198894E-03 (-0.2576424E-03) number of electron 559.9999897 magnetization augmentation part 34.7367049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 1.0983 1.6777 free energy = -0.670354535411E+03 energy without entropy= -0.670354535411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1528885E-03 (-0.1354990E-03) number of electron 559.9999897 magnetization augmentation part 34.7359871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.0902 1.0164 1.0164 free energy = -0.670354382522E+03 energy without entropy= -0.670354382522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.8420611E-06 (-0.2099722E-04) number of electron 559.9999897 magnetization augmentation part 34.7359871 magnetization free energy = -0.670354381680E+03 energy without entropy= -0.670354381680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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52.98030 -50.27887 -93.94112 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.02448 -10.28762 -7.79955 -0.75626 0.27099 0.65960 ------------------------------------------------------------------------------------- Total 0.61925 2.62031 -1.57405 2.13777 1.30218 -0.85163 in kB 0.27981 1.18401 -0.71125 0.96597 0.58840 -0.38482 external pressure = 0.25 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 electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.38997 7.96485 3.89709 0.019468 0.025775 0.021393 5.42565 8.39562 6.20134 -0.006153 0.006934 0.007950 5.58579 13.21632 6.13285 0.019215 0.014298 0.016563 5.71261 2.65859 5.72613 -0.011595 -0.025385 0.031552 0.01163 0.06295 6.06364 -0.019468 -0.025775 -0.021393 2.97595 -0.36782 3.75938 0.006153 -0.006934 -0.007950 2.68900 5.36921 4.23460 0.011595 0.025385 -0.031552 2.81581 10.86708 3.82788 -0.019215 -0.014298 -0.016563 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.94315 4.06272 0.75512 -0.062918 0.028608 0.012952 1.78263 13.09314 8.51573 0.031167 -0.050980 -0.026531 5.69404 0.35405 1.87436 -0.021068 -0.018352 -0.011220 2.70757 7.67375 8.08637 0.021068 0.018352 0.011220 6.61898 10.99026 1.44499 -0.031167 0.050980 0.026531 6.45845 3.96508 9.20560 0.062918 -0.028608 -0.012952 8.50925 13.58879 7.91747 -0.055119 -0.098512 0.034919 8.42106 2.63642 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2.42104 10.82251 -0.056134 0.031956 0.003659 1.69189 2.56718 5.00469 0.001566 0.007373 0.000179 1.57517 13.46958 4.72720 0.054897 -0.001379 0.031311 0.87300 2.31625 3.66578 0.015870 -0.004287 -0.030166 1.03006 13.42548 3.12922 -0.029239 -0.017623 0.170735 5.78240 6.85870 1.55017 -0.093051 -0.006173 -0.033289 6.28701 8.57664 0.31781 0.056013 0.047336 -0.016529 6.82982 6.54299 0.48829 0.036088 0.009985 0.034473 7.70735 9.23175 0.39557 0.022623 -0.036990 0.012223 0.93908 1.68988 0.72640 0.030421 0.011725 0.028233 0.45199 13.05311 1.25228 -0.042869 0.016599 0.019636 2.49733 1.60334 0.67003 -0.011417 0.000822 0.016876 1.98175 13.23360 1.26493 0.043844 -0.037658 -0.002441 8.32464 2.03306 3.43875 -0.024761 -0.016187 0.022708 7.43960 14.11082 4.11481 0.002741 -0.018228 -0.016288 7.21064 3.03558 3.01979 0.011380 0.033284 0.005206 7.08932 12.98727 3.09151 0.009763 0.023997 0.028185 5.89010 0.24654 7.82114 0.089702 0.029809 -0.002920 4.53408 0.17206 7.04921 -0.033921 -0.012622 0.060375 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000079 -0.000024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9968382118 eV energy without entropy= -679.9968382118 energy(sigma->0) = -679.99683821 d Force = 0.1342786E-01[ 0.876E-02, 0.181E-01] d Energy = 0.1359992E-01-0.172E-03 d Force = 0.2897900E+02[ 0.290E+02, 0.289E+02] d Ewald = 0.2897903E+02-0.350E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013600 1 .order -0.013428 -0.018093 -0.008763 (g-gl).g = 0.377E-01 g.g = 0.410E-01 gl.gl = 0.607E-01 g(Force) = 0.410E-01 g(Stress)= 0.000E+00 ortho = 0.375E-02 gamma = 0.62018 trial = 0.41738 opt step = 0.80936 (harmonic = 0.80936) maximal distance =0.02613695 next E = -680.000781 (d E = -0.01754) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3225286E-02 (-0.3798458E+00) number of electron 559.9999905 magnetization augmentation part 34.7326296 magnetization free energy = -0.670351157236E+03 energy without entropy= -0.670351157236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7513697E-02 (-0.8699412E-02) number of electron 559.9999905 magnetization augmentation part 34.7344983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 1.0129 free energy = -0.670358670934E+03 energy without entropy= -0.670358670934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5941925E-03 (-0.2253911E-03) number of electron 559.9999905 magnetization augmentation part 34.7338031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 1.0912 1.6873 free energy = -0.670358076741E+03 energy without entropy= -0.670358076741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1521225E-03 (-0.1190798E-03) number of electron 559.9999905 magnetization augmentation part 34.7330929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.1095 1.0230 1.0230 free energy = -0.670357924619E+03 energy without entropy= -0.670357924619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1254186E-05 (-0.1873269E-04) number of electron 559.9999905 magnetization augmentation part 34.7330929 magnetization free energy = -0.670357925873E+03 energy without entropy= -0.670357925873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8022 2 -39.1460 3 -38.2833 4 -38.5746 5 -38.8022 6 -39.1460 7 -38.5746 8 -38.2833 9 -42.3754 10 -42.6510 11 -43.5454 12 -43.2501 13 -43.4984 14 -43.4984 15 -43.2501 16 -43.5454 17 -97.7786 18 -98.3660 19 -98.3237 20 -98.8415 21 -98.3660 22 -97.7786 23 -98.8415 24 -98.3237 25 -97.2050 26 -97.2434 27 -97.3332 28 -96.8706 29 -97.2050 30 -97.2434 31 -96.8706 32 -97.3332 33 -77.6264 34 -78.6322 35 -77.6984 36 -77.9700 37 -77.0857 38 -78.0725 39 -77.3420 40 -77.7165 41 -78.1398 42 -78.5427 43 -78.3774 44 -78.4471 45 -77.5722 46 -78.1907 47 -77.7483 48 -78.2358 49 -79.4106 50 -80.0190 51 -78.3283 52 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----------------------------------------------------------------------------------------------- 0.241E-04 0.726E-04 -.137E-05 0.256E-12 0.128E-12 0.774E-12 -.187E-13 -.249E-13 0.222E-13 -.142E-05 0.342E-08 -.159E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39300 7.96537 3.89966 0.015120 0.027688 0.020422 5.42613 8.39743 6.20188 -0.000982 0.006549 0.006687 5.58787 13.21755 6.13385 0.018388 0.017439 0.017775 5.71325 2.65428 5.72600 -0.007913 -0.029030 0.032541 0.00860 0.06243 6.06107 -0.015120 -0.027688 -0.020422 2.97548 -0.36963 3.75885 0.000982 -0.006549 -0.006687 2.68835 5.37352 4.23473 0.007913 0.029030 -0.032541 2.81373 10.86585 3.82688 -0.018388 -0.017439 -0.017775 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.94068 4.06095 0.75401 -0.033058 0.022127 0.002165 1.78461 13.09299 8.51510 0.022448 -0.043227 -0.019656 5.69121 0.35435 1.87365 0.006570 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-0.084415 -0.020257 7.21042 3.03724 3.01840 -0.000742 0.026456 -0.022149 7.08971 12.98817 3.09023 0.053947 0.027331 0.104152 5.89036 0.24840 7.83380 0.044719 -0.006371 -0.038980 4.53554 0.17447 7.05597 -0.033871 -0.006008 0.059710 ----------------------------------------------------------------------------------- total drift: 0.000023 0.000073 -0.000017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0006979706 eV energy without entropy= -680.0006979706 energy(sigma->0) = -680.00069797 d Force = 0.3870407E-02[-0.489E-03, 0.823E-02] d Energy = 0.3859759E-02 0.106E-04 d Force = 0.2731146E+02[ 0.274E+02, 0.273E+02] d Ewald = 0.2731150E+02-0.331E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5118043E-02 (-0.1566328E+00) number of electron 559.9999913 magnetization augmentation part 34.7323640 magnetization free energy = -0.670363042662E+03 energy without entropy= -0.670363042662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3149946E-02 (-0.3568980E-02) number of electron 559.9999913 magnetization augmentation part 34.7326819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 0.9888 free energy = -0.670366192607E+03 energy without entropy= -0.670366192607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1870901E-03 (-0.9244088E-04) number of electron 559.9999913 magnetization augmentation part 34.7326176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 1.0671 1.7499 free energy = -0.670366005517E+03 energy without entropy= -0.670366005517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 4) 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-.542E+02 -.640E+02 0.383E+02 0.516E+02 0.631E+01 -.420E+01 0.274E+01 -.160E-02 -.170E-03 0.764E-03 ----------------------------------------------------------------------------------------------- 0.369E-04 0.712E-04 -.954E-06 0.782E-12 0.995E-13 0.409E-11 -.266E-13 0.586E-13 -.266E-14 -.115E-05 -.755E-07 -.112E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.39495 7.96586 3.90135 0.012333 0.028369 0.017012 5.42641 8.39857 6.20225 0.000979 0.003179 0.004935 5.58925 13.21842 6.13457 0.013053 0.018830 0.016804 5.71359 2.65147 5.72612 -0.010429 -0.022796 0.029517 0.00665 0.06194 6.05937 -0.012333 -0.028369 -0.017012 2.97519 -0.37077 3.75848 -0.000979 -0.003179 -0.004935 2.68801 5.37633 4.23461 0.010429 0.022796 -0.029517 2.81235 10.86498 3.82616 -0.013053 -0.018830 -0.016804 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93897 4.06000 0.75334 -0.012702 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-0.010090 8.32386 2.03364 3.43786 -0.022369 -0.023850 -0.000623 7.43857 14.11226 4.11452 0.019903 -0.093569 -0.019053 7.21028 3.03841 3.01742 0.002958 0.021178 -0.021957 7.09027 12.98888 3.09007 0.054136 0.021695 0.102488 5.89079 0.24951 7.84131 0.027558 -0.013458 -0.053132 4.53623 0.17592 7.06046 -0.035671 0.002408 0.058784 ----------------------------------------------------------------------------------- total drift: 0.000036 0.000071 -0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0083045231 eV energy without entropy= -680.0083045231 energy(sigma->0) = -680.00830452 d Force = 0.7304094E-02[ 0.590E-02, 0.871E-02] d Energy = 0.7606553E-02-0.302E-03 d Force = 0.1799539E+02[ 0.180E+02, 0.180E+02] d Ewald = 0.1799540E+02-0.989E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007607 1 .order -0.007304 -0.008707 -0.005902 (g-gl).g = 0.790E-01 g.g = 0.723E-01 gl.gl = 0.410E-01 g(Force) = 0.723E-01 g(Stress)= 0.000E+00 ortho =-0.125E-02 gamma = 1.92522 trial = 0.12454 opt step = 0.38658 (harmonic = 0.38658) maximal distance =0.02330761 next E = -680.014211 (d E = -0.01351) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3398761E-02 (-0.6947810E+00) number of electron 559.9999929 magnetization augmentation part 34.7302271 magnetization free energy = -0.670362606757E+03 energy without entropy= -0.670362606757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1379547E-01 (-0.1584415E-01) number of electron 559.9999929 magnetization augmentation part 34.7314736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.670376402229E+03 energy without entropy= -0.670376402229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8885322E-03 (-0.4272592E-03) number of electron 559.9999929 magnetization augmentation part 34.7308945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 1.0704 1.7272 free energy = -0.670375513697E+03 energy without entropy= -0.670375513697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2119578E-03 (-0.2587455E-03) number of electron 559.9999929 magnetization augmentation part 34.7302366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.0115 0.9692 0.9692 free energy = -0.670375301739E+03 energy without entropy= -0.670375301739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6436749E-05 (-0.4420117E-04) number of electron 559.9999929 magnetization augmentation part 34.7302366 magnetization free energy = -0.670375295302E+03 energy without entropy= -0.670375295302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8110 2 -39.1432 3 -38.3010 4 -38.5569 5 -38.8110 6 -39.1432 7 -38.5569 8 -38.3010 9 -42.3837 10 -42.6521 11 -43.5481 12 -43.2567 13 -43.4981 14 -43.4981 15 -43.2567 16 -43.5481 17 -97.7810 18 -98.3754 19 -98.3399 20 -98.8354 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104789.23548104130.16571************ -580.01253 194.14992 744.11429 Hartree113814.14997113419.27857************ -306.75638 -1.29149 429.59283 E(xc) -2505.42817 -2507.55319 -2507.65136 -0.70289 0.35733 3.04403 Local ************************212941.87713 836.48555 -143.44654 -1075.37284 n-local -670.53273 -676.62336 -676.54655 -4.07517 5.41650 -1.98825 augment 150.95136 157.63945 165.73870 2.88709 -4.10108 -5.44357 Kinetic 10136.22259 10253.87437 10317.01378 55.15468 -50.65672 -95.51842 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04109 -10.31219 -7.82109 -0.76721 0.27901 0.67504 ------------------------------------------------------------------------------------- Total -0.40099 2.39888 -2.87251 2.21314 0.70693 -0.89688 in kB -0.18119 1.08395 -1.29797 1.00002 0.31943 -0.40526 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and 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0.024629 0.93850 1.68192 0.73057 0.083195 0.037272 -0.000045 0.45531 13.06244 1.25647 -0.035560 0.006692 0.001402 2.49738 1.59768 0.67744 -0.028552 0.024041 0.001191 1.98987 13.22042 1.26871 0.026916 -0.038748 -0.015049 8.32307 2.03391 3.43719 -0.023369 -0.021411 -0.014460 7.43788 14.11274 4.11413 0.026187 -0.111741 -0.016538 7.20998 3.04087 3.01535 0.012453 0.010367 -0.019847 7.09144 12.99038 3.08975 0.054509 0.009996 0.098798 5.89169 0.25183 7.85711 -0.012209 -0.033935 -0.089078 4.53768 0.17895 7.06991 -0.037245 0.020178 0.056699 ----------------------------------------------------------------------------------- total drift: 0.000060 0.000065 -0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0166821011 eV energy without entropy= -680.0166821011 energy(sigma->0) = -680.01668210 d Force = 0.7865569E-02[ 0.331E-02, 0.124E-01] d Energy = 0.8377578E-02-0.512E-03 d Force = 0.3796599E+02[ 0.380E+02, 0.379E+02] d Ewald = 0.3796608E+02-0.914E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9346596E-03 (-0.9165672E-01) number of electron 559.9999935 magnetization augmentation part 34.7295836 magnetization free energy = -0.670374367079E+03 energy without entropy= -0.670374367079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1864953E-02 (-0.2112863E-02) number of electron 559.9999935 magnetization augmentation part 34.7298170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.0015 free energy = -0.670376232032E+03 energy without entropy= -0.670376232032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1114026E-03 (-0.5218085E-04) number of electron 559.9999935 magnetization augmentation part 34.7298361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0516 1.8046 free energy = -0.670376120630E+03 energy without entropy= -0.670376120630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1087802E-04 (-0.3126908E-04) number of electron 559.9999935 magnetization augmentation part 34.7298361 magnetization free energy = -0.670376109752E+03 energy without entropy= -0.670376109752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8131 2 -39.1419 3 -38.3074 4 -38.5498 5 -38.8131 6 -39.1419 7 -38.5498 8 -38.3074 9 -42.3869 10 -42.6515 11 -43.5487 12 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6.54715 0.50177 -0.022597 0.020288 0.055853 7.71338 9.23474 0.39609 -0.040170 -0.048585 0.026939 0.93854 1.68069 0.73124 0.083282 0.036681 -0.000035 0.45574 13.06393 1.25715 -0.027742 0.011461 0.001106 2.49736 1.59678 0.67865 -0.031268 0.027128 -0.001098 1.99126 13.21823 1.26930 0.022256 -0.038002 -0.016985 8.32278 2.03401 3.43695 -0.023574 -0.021051 -0.019449 7.43763 14.11292 4.11399 0.028414 -0.118018 -0.015669 7.20987 3.04176 3.01460 0.015134 0.006448 -0.019457 7.09187 12.99093 3.08963 0.054671 0.005819 0.097472 5.89202 0.25268 7.86286 -0.028151 -0.043193 -0.103209 4.53820 0.18006 7.07335 -0.038395 0.025532 0.056161 ----------------------------------------------------------------------------------- total drift: 0.000066 0.000061 -0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0171493531 eV energy without entropy= -680.0171493531 energy(sigma->0) = -680.01714935 d Force = 0.3336476E-03[-0.539E-03, 0.121E-02] d Energy = 0.4672521E-03-0.134E-03 d Force = 0.1385511E+02[ 0.139E+02, 0.138E+02] d Ewald = 0.1385511E+02-0.411E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6087333E-02 (-0.1644656E+00) number of electron 559.9999946 magnetization augmentation part 34.7343896 magnetization free energy = -0.670382207962E+03 energy without entropy= -0.670382207962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3313376E-02 (-0.3867542E-02) number of electron 559.9999946 magnetization augmentation part 34.7327846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.670385521338E+03 energy without entropy= -0.670385521338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2491446E-03 (-0.1002581E-03) number of electron 559.9999946 magnetization augmentation part 34.7336821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0212 1.8709 free energy = -0.670385272193E+03 energy without entropy= -0.670385272193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6116048E-04 (-0.8713566E-04) number of electron 559.9999946 magnetization augmentation part 34.7336821 magnetization free energy = -0.670385211033E+03 energy without entropy= -0.670385211033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8162 2 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3.6938 0.00000 316 3.7042 0.00000 317 3.7836 0.00000 318 3.8327 0.00000 319 3.8973 0.00000 320 3.9437 0.00000 321 3.9472 0.00000 322 4.0050 0.00000 323 4.0055 0.00000 324 4.0787 0.00000 325 4.0814 0.00000 326 4.1404 0.00000 327 4.1516 0.00000 328 4.1618 0.00000 329 4.1670 0.00000 330 4.2267 0.00000 331 4.2452 0.00000 332 4.2729 0.00000 333 4.2980 0.00000 334 4.3188 0.00000 335 4.3500 0.00000 336 4.3580 0.00000 337 4.3588 0.00000 338 4.3859 0.00000 339 4.4371 0.00000 340 4.4398 0.00000 341 4.4899 0.00000 342 4.5208 0.00000 343 4.5398 0.00000 344 4.5746 0.00000 345 4.6112 0.00000 346 4.6180 0.00000 347 4.6231 0.00000 348 4.6512 0.00000 349 4.6876 0.00000 350 4.6917 0.00000 351 4.7060 0.00000 352 4.7402 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8680 2.00000 2 -31.8680 2.00000 3 -31.5432 2.00000 4 -31.5432 2.00000 5 -31.2867 2.00000 6 -31.2833 2.00000 7 -31.0399 2.00000 8 -31.0373 2.00000 9 -27.2328 2.00000 10 -27.2328 2.00000 11 -26.7819 2.00000 12 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251785 Edisp (eV): -9.64033 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 104765.11932104101.31922************ -578.50017 196.26052 746.77248 Hartree113786.95402113392.83323************ -304.29788 -0.61535 431.30388 E(xc) -2505.44641 -2507.60167 -2507.69059 -0.70824 0.35812 3.05169 Local ************************212886.34734 831.95642 -145.89497 -1079.40750 n-local -670.55389 -676.63027 -676.85871 -4.09655 5.46128 -1.99586 augment 150.95818 157.71775 165.76965 2.93146 -4.12170 -5.46044 Kinetic 10135.55655 10254.67420 10317.42321 55.77691 -50.94457 -95.95433 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04956 -10.32283 -7.83345 -0.77042 0.27772 0.67921 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-.230E+01 0.915E+02 -.205E+02 0.963E+00 -.782E+01 -.147E+01 -.275E-04 -.613E-03 -.370E-04 0.356E+02 -.191E+02 0.124E+03 -.406E+02 0.207E+02 -.130E+03 0.506E+01 -.170E+01 0.588E+01 0.540E-03 0.786E-03 -.625E-03 0.194E+02 0.423E+01 0.117E+03 -.231E+02 -.557E+01 -.124E+03 0.370E+01 0.137E+01 0.675E+01 0.494E-03 -.594E-03 0.184E-03 -.345E+02 -.333E+02 -.142E+03 0.397E+02 0.383E+02 0.146E+03 -.519E+01 -.494E+01 -.414E+01 0.754E-03 0.110E-02 0.218E-02 0.585E+02 -.334E+02 -.558E+02 -.649E+02 0.376E+02 0.532E+02 0.639E+01 -.415E+01 0.264E+01 -.246E-02 0.123E-02 0.115E-02 ----------------------------------------------------------------------------------------------- 0.712E-04 0.648E-04 -.166E-04 -.284E-12 0.981E-12 0.551E-11 0.622E-14 0.560E-13 0.178E-14 0.401E-06 -.207E-06 0.187E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.40239 7.96798 3.90786 0.013272 0.027519 0.009997 5.42757 8.40285 6.20367 0.007459 -0.002796 0.005388 5.59451 13.22192 6.13743 0.001259 0.027938 0.013419 5.71480 2.64072 5.72678 -0.007761 -0.014613 0.021135 -0.00079 0.05982 6.05287 -0.013272 -0.027519 -0.009997 2.97404 -0.37505 3.75705 -0.007459 0.002796 -0.005388 2.68680 5.38708 4.23395 0.007761 0.014613 -0.021135 2.80709 10.86148 3.82329 -0.001259 -0.027938 -0.013419 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.93298 4.05637 0.75070 0.068820 -0.001866 -0.013218 1.79081 13.09131 8.51274 -0.035675 -0.003295 0.006760 5.68375 0.35454 1.87041 0.061991 -0.034959 -0.036382 2.71785 7.67326 8.09032 -0.061991 0.034959 0.036382 6.61079 10.99209 1.44798 0.035675 0.003295 -0.006760 6.46862 3.97143 9.21003 -0.068820 0.001866 0.013218 8.50734 13.58038 7.92248 0.077119 0.043747 0.013097 8.41422 2.63249 7.95327 -0.040971 0.084077 -0.036779 3.78033 10.72694 8.02668 -0.043339 0.004427 0.030209 3.92718 5.26545 7.83269 0.002673 -0.026184 -0.033928 9.58921 5.39531 2.00746 0.040971 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-0.021941 1.03894 13.41864 3.13766 0.007645 0.033673 -0.014021 5.76260 6.86094 1.55248 -0.048546 -0.019575 -0.052767 6.29131 8.57638 0.32117 0.008956 -0.059851 0.006477 6.83076 6.54805 0.50459 -0.008629 0.010657 0.056923 7.71400 9.23470 0.39646 -0.027264 -0.044571 0.030117 0.93938 1.67959 0.73204 0.033456 0.010004 0.026103 0.45599 13.06580 1.25796 -0.004891 0.027144 0.007397 2.49704 1.59598 0.68008 -0.020385 0.021851 0.003831 1.99311 13.21526 1.26985 0.007489 -0.032128 -0.014559 8.32222 2.03393 3.43647 -0.029619 -0.005458 -0.015001 7.43760 14.11201 4.11367 0.017704 -0.046057 -0.005824 7.20989 3.04289 3.01352 0.028532 0.001519 -0.002395 7.09289 12.99163 3.09041 0.013311 -0.006914 0.023341 5.89214 0.25327 7.86870 0.016134 0.012190 -0.068413 4.53847 0.18161 7.07796 -0.009046 0.012664 0.067303 ----------------------------------------------------------------------------------- total drift: 0.000072 0.000065 -0.000015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0255411824 eV energy without entropy= -680.0255411824 energy(sigma->0) = -680.02554118 d Force = 0.7783085E-02[ 0.586E-02, 0.971E-02] d Energy = 0.8391829E-02-0.609E-03 d Force = 0.1177162E+02[ 0.118E+02, 0.118E+02] d Ewald = 0.1177162E+02 0.200E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008392 1 .order -0.007783 -0.009707 -0.005859 (g-gl).g = 0.417E-01 g.g = 0.528E-01 gl.gl = 0.723E-01 g(Force) = 0.528E-01 g(Stress)= 0.000E+00 ortho =-0.565E-02 gamma = 0.57705 trial = 0.19603 opt step = 0.31437 (harmonic = 0.49454) maximal distance =0.00937205 next E = -680.027444 (d E = -0.01029) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2576297E-02 (-0.6025672E-01) number of electron 559.9999952 magnetization augmentation part 34.7371286 magnetization free energy = -0.670387848490E+03 energy without entropy= -0.670387848490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1220517E-02 (-0.1463473E-02) number of electron 559.9999952 magnetization augmentation part 34.7358276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.670389069007E+03 energy without entropy= -0.670389069007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9073651E-04 (-0.4041885E-04) number of electron 559.9999952 magnetization augmentation part 34.7358276 magnetization free energy = -0.670388978271E+03 energy without entropy= -0.670388978271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8174 2 -39.1364 3 -38.3141 4 -38.5437 5 -38.8174 6 -39.1364 7 -38.5437 8 -38.3141 9 -42.3979 10 -42.6501 11 -43.5486 12 -43.2585 13 -43.4953 14 -43.4953 15 -43.2585 16 -43.5486 17 -97.7835 18 -98.3771 19 -98.3417 20 -98.8280 21 -98.3771 22 -97.7835 23 -98.8280 24 -98.3417 25 -97.2075 26 -97.2311 27 -97.3452 28 -96.8604 29 -97.2075 30 -97.2312 31 -96.8604 32 -97.3452 33 -77.6580 34 -78.6314 35 -77.6966 36 -77.9914 37 -77.1342 38 -78.0720 39 -77.3166 40 -77.7562 41 -78.1428 42 -78.5394 43 -78.3903 44 -78.4634 45 -77.5721 46 -78.1664 47 -77.7623 48 -78.1694 49 -79.3836 50 -80.0145 51 -78.3631 52 -78.8477 53 -78.3772 54 -78.0725 55 -77.9986 56 -79.1381 57 -78.6282 58 -78.7319 59 -77.6970 60 -78.6314 61 -77.6580 62 -77.9914 63 -77.6966 64 -78.0720 65 -77.1342 66 -77.7562 67 -77.3166 68 -78.5394 69 -78.1428 70 -78.4634 71 -78.3903 72 -78.1664 73 -77.5721 74 -78.1694 75 -77.7623 76 -79.3836 77 -80.0145 78 -78.8477 79 -78.3631 80 -78.0725 81 -78.3772 82 -79.1381 83 -77.9986 84 -78.7319 85 -78.6282 86 -77.6970 87 -42.4640 88 -43.0337 89 -43.6004 90 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--------------------------------------------------- free energy TOTEN = -680.0288742953 eV energy without entropy= -680.0288742953 energy(sigma->0) = -680.02887430 d Force = 0.3098574E-02[ 0.266E-02, 0.354E-02] d Energy = 0.3333113E-02-0.235E-03 d Force = 0.7114670E+01[ 0.712E+01, 0.711E+01] d Ewald = 0.7114668E+01 0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8774511E-03 (-0.2370166E+00) number of electron 559.9999962 magnetization augmentation part 34.7424286 magnetization free energy = -0.670388191556E+03 energy without entropy= -0.670388191556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4541313E-02 (-0.5409811E-02) number of electron 559.9999962 magnetization augmentation part 34.7404139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.670392732869E+03 energy without entropy= -0.670392732869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3475032E-03 (-0.1479064E-03) number of electron 559.9999962 magnetization augmentation part 34.7413687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 1.0359 1.8578 free energy = -0.670392385366E+03 energy without entropy= -0.670392385366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9604072E-04 (-0.1098931E-03) number of electron 559.9999962 magnetization augmentation part 34.7424999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.1685 0.9265 0.9265 free energy = -0.670392289325E+03 energy without entropy= -0.670392289325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1327666E-05 (-0.1895273E-04) number of electron 559.9999962 magnetization augmentation part 34.7424999 magnetization free energy = -0.670392287997E+03 energy without entropy= -0.670392287997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8228 2 -39.1301 3 -38.3197 4 -38.5390 5 -38.8228 6 -39.1301 7 -38.5390 8 -38.3197 9 -42.4087 10 -42.6507 11 -43.5478 12 -43.2569 13 -43.4924 14 -43.4924 15 -43.2569 16 -43.5478 17 -97.7815 18 -98.3770 19 -98.3359 20 -98.8227 21 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-0.036605 0.035669 0.94089 1.67759 0.73348 -0.057999 -0.040075 0.074391 0.45644 13.06919 1.25945 0.038044 0.054358 0.019002 2.49646 1.59452 0.68267 -0.000420 0.011567 0.013520 1.99646 13.20990 1.27084 -0.018782 -0.021225 -0.009537 8.32119 2.03378 3.43562 -0.041216 0.023675 -0.006608 7.43755 14.11037 4.11310 -0.002623 0.085777 0.012224 7.20991 3.04492 3.01158 0.053736 -0.007517 0.029636 7.09475 12.99291 3.09182 -0.064190 -0.030130 -0.114802 5.89236 0.25435 7.87928 0.095163 0.111744 -0.003554 4.53894 0.18442 7.08631 0.046276 -0.010785 0.087531 ----------------------------------------------------------------------------------- total drift: 0.000076 0.000069 -0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0313023383 eV energy without entropy= -680.0313023383 energy(sigma->0) = -680.03130234 d Force = 0.2403205E-02[-0.513E-03, 0.532E-02] d Energy = 0.2428043E-02-0.248E-04 d Force = 0.1424729E+02[ 0.143E+02, 0.142E+02] d Ewald = 0.1424729E+02 0.323E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5868698E-02 (-0.2799654E+00) number of electron 559.9999965 magnetization augmentation part 34.7436977 magnetization free energy = -0.670398158023E+03 energy without entropy= -0.670398158023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5728752E-02 (-0.6713223E-02) number of electron 559.9999965 magnetization augmentation part 34.7426991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 0.9795 free energy = -0.670403886775E+03 energy without entropy= -0.670403886775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4302918E-03 (-0.1832770E-03) number of electron 559.9999965 magnetization augmentation part 34.7439090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 1.0040 1.8372 free energy = -0.670403456483E+03 energy without entropy= -0.670403456483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6372006E-04 (-0.1455889E-03) number of electron 559.9999965 magnetization augmentation part 34.7446645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.0710 0.9326 0.9326 free energy = -0.670403392763E+03 energy without entropy= -0.670403392763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1631893E-04 (-0.2424488E-04) number of electron 559.9999965 magnetization augmentation part 34.7446645 magnetization free energy = -0.670403376444E+03 energy without entropy= -0.670403376444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8284 2 -39.1284 3 -38.3213 4 -38.5437 5 -38.8284 6 -39.1284 7 -38.5437 8 -38.3213 9 -42.4084 10 -42.6571 11 -43.5467 12 -43.2596 13 -43.4921 14 -43.4921 15 -43.2596 16 -43.5467 17 -97.7831 18 -98.3769 19 -98.3316 20 -98.8216 21 -98.3769 22 -97.7831 23 -98.8216 24 -98.3316 25 -97.2067 26 -97.2313 27 -97.3464 28 -96.8655 29 -97.2067 30 -97.2313 31 -96.8655 32 -97.3464 33 -77.6423 34 -78.6228 35 -77.6930 36 -78.0058 37 -77.1233 38 -78.0618 39 -77.3305 40 -77.7507 41 -78.1359 42 -78.5225 43 -78.3944 44 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0.00000 289 2.6970 0.00000 290 2.7282 0.00000 291 2.7304 0.00000 292 2.7581 0.00000 293 2.7842 0.00000 294 2.8805 0.00000 295 2.9263 0.00000 296 3.0137 0.00000 297 3.0374 0.00000 298 3.0435 0.00000 299 3.1723 0.00000 300 3.1794 0.00000 301 3.2062 0.00000 302 3.2518 0.00000 303 3.3017 0.00000 304 3.3084 0.00000 305 3.3316 0.00000 306 3.3487 0.00000 307 3.4488 0.00000 308 3.4543 0.00000 309 3.4967 0.00000 310 3.5371 0.00000 311 3.5675 0.00000 312 3.5772 0.00000 313 3.6193 0.00000 314 3.6567 0.00000 315 3.6978 0.00000 316 3.7042 0.00000 317 3.7854 0.00000 318 3.8361 0.00000 319 3.9034 0.00000 320 3.9485 0.00000 321 3.9534 0.00000 322 4.0102 0.00000 323 4.0145 0.00000 324 4.0754 0.00000 325 4.0868 0.00000 326 4.1422 0.00000 327 4.1580 0.00000 328 4.1593 0.00000 329 4.1681 0.00000 330 4.2386 0.00000 331 4.2454 0.00000 332 4.2853 0.00000 333 4.2992 0.00000 334 4.3263 0.00000 335 4.3509 0.00000 336 4.3614 0.00000 337 4.3644 0.00000 338 4.3860 0.00000 339 4.4412 0.00000 340 4.4422 0.00000 341 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5.83847 0.029002 0.005414 -0.059775 7.30152 5.00737 5.62541 -0.034013 0.084335 -0.006899 1.63639 14.61778 9.76898 0.048210 0.062742 0.007129 2.45310 1.05261 9.37252 0.011877 -0.033051 0.057920 7.22924 10.40710 8.40571 -0.002806 0.029243 -0.022013 6.68021 5.94862 9.66404 -0.023398 -0.043672 0.043620 0.83858 10.93042 6.01773 -0.070063 0.091235 -0.084873 0.56747 5.18660 6.21184 -0.000417 0.025728 0.008954 3.09258 8.37198 2.57058 0.037163 0.038591 0.018289 3.86154 3.76426 1.20782 -0.029369 0.051070 0.001914 3.70086 12.54225 1.14243 0.009385 -0.035474 -0.038912 0.03050 3.97609 1.49874 -0.056255 -0.017178 -0.114385 8.51744 11.54238 1.48106 -0.017144 0.050756 -0.005939 1.43577 5.85581 1.78117 -0.042488 -0.006950 -0.078026 1.24881 10.82667 1.62237 -0.032320 0.014455 -0.006319 8.63516 6.23356 1.30901 0.040123 -0.054914 0.027233 9.04304 9.16966 1.57750 0.004957 -0.085521 -0.012991 3.85751 1.39392 1.82481 -0.021584 -0.011233 0.081452 4.57896 14.79399 1.49831 0.011915 0.006262 0.021775 5.92222 2.52527 1.80549 0.072425 0.017219 -0.004531 6.05654 12.87930 1.64399 0.051546 0.020403 0.005888 9.34676 5.41339 3.48111 -0.032960 0.038453 0.065953 9.35817 10.55152 3.54396 0.014379 0.019445 0.020451 4.25680 3.14024 3.51788 -0.003794 0.003378 0.001734 4.35424 13.26940 3.38261 -0.007644 -0.022939 -0.034796 7.35073 -0.39187 0.99498 -0.054517 0.038438 0.019452 6.00979 2.64138 10.74570 -0.030322 0.030907 -0.022999 1.10008 3.02043 4.33531 0.034013 -0.084335 0.006899 0.85188 13.22547 4.12225 -0.029002 -0.005414 0.059775 5.94850 6.97519 0.58820 -0.011877 0.033051 -0.057920 6.76521 9.46562 0.19175 -0.048210 -0.062742 -0.007129 1.72139 2.07918 0.29668 0.023398 0.043672 -0.043620 1.17236 13.67630 1.55502 0.002806 -0.029243 0.022013 7.83413 2.84120 3.74888 0.000417 -0.025728 -0.008954 7.56302 13.15298 3.94299 0.070063 -0.091235 0.084873 5.30903 -0.34418 7.39015 -0.037163 -0.038591 -0.018289 0.20241 8.20595 8.48642 0.016792 0.043826 0.020751 1.13346 9.39529 9.00901 -0.043465 -0.001628 -0.021925 1.97114 6.21840 -0.48435 0.045324 -0.026996 -0.036993 3.34696 5.58556 -0.84931 -0.039700 -0.045329 0.016159 6.81452 10.62794 5.22872 -0.059030 -0.005459 -0.042243 6.70238 5.45872 4.95588 0.047609 -0.042383 0.054165 7.35869 10.66654 6.81909 -0.007836 -0.029704 0.011782 7.51354 5.70169 6.30414 -0.010989 -0.049781 -0.036653 2.10799 15.50951 9.63787 -0.062180 -0.078699 0.013730 2.64974 1.16665 8.40957 0.040126 0.024712 0.020282 0.68577 14.84929 9.56270 0.008428 0.023875 -0.032366 1.57068 1.47711 9.44678 -0.018660 0.010941 -0.056772 7.94437 11.01118 8.70002 -0.028112 -0.035286 -0.009640 7.46042 6.35210 9.22529 0.038708 0.025773 -0.059936 6.40308 10.87745 8.68932 0.017424 0.025006 0.010073 5.90555 6.43413 9.27611 -0.012377 -0.007173 -0.013806 0.96412 9.97305 5.84787 0.002485 -0.088835 -0.014261 0.08165 5.99381 6.52578 0.037623 -0.026081 0.006239 1.30640 11.09001 6.86942 0.054093 0.029954 0.095900 1.19098 4.98158 6.95010 -0.039206 0.003240 -0.016197 2.50786 7.77128 2.07422 -0.050141 -0.069143 0.041700 3.86174 7.84159 2.86756 -0.005697 -0.019070 -0.068846 8.19919 -0.17815 1.47430 -0.016792 -0.043826 -0.020751 7.26814 -1.36749 0.95171 0.043465 0.001628 0.021925 6.43046 1.80940 10.44507 -0.045324 0.026996 0.036993 5.05464 2.44224 10.81003 0.039700 0.045329 -0.016159 1.69922 2.56908 5.00484 -0.047609 0.042383 -0.054165 1.58708 13.45546 4.73200 0.059030 0.005459 0.042243 0.88806 2.32611 3.65659 0.010989 0.049781 0.036653 1.04292 13.41686 3.14163 0.007836 0.029704 -0.011782 5.75186 6.86115 1.55115 -0.040126 -0.024712 -0.020282 6.29361 8.57389 0.32285 0.062180 0.078699 -0.013730 6.83092 6.55069 0.51395 0.018660 -0.010941 0.056772 7.71584 9.23411 0.39802 -0.008428 -0.023875 0.032366 0.94118 1.67570 0.73543 -0.038708 -0.025773 0.059936 0.45723 13.07222 1.26071 0.028112 0.035286 0.009640 2.49605 1.59367 0.68462 0.012377 0.007173 0.013806 1.99852 13.20595 1.27140 -0.017424 -0.025006 -0.010073 8.31996 2.03399 3.43495 -0.037623 0.026081 -0.006239 7.43748 14.11035 4.11286 -0.002485 0.088835 0.014261 7.21063 3.04622 3.01062 0.039206 -0.003240 0.016197 7.09520 12.99339 3.09131 -0.054093 -0.029954 -0.095900 5.89374 0.25652 7.88650 0.050141 0.069143 -0.041700 4.53986 0.18621 7.09317 0.005697 0.019070 0.068846 ----------------------------------------------------------------------------------- total drift: 0.000080 0.000074 -0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0414731022 eV energy without entropy= -680.0414731022 energy(sigma->0) = -680.04147310 d Force = 0.1017098E-01[ 0.769E-02, 0.127E-01] d Energy = 0.1017076E-01 0.221E-06 d Force = 0.1773337E+02[ 0.178E+02, 0.177E+02] d Ewald = 0.1773336E+02 0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010171 1 .order -0.010171 -0.012655 -0.007687 (g-gl).g = 0.482E-01 g.g = 0.494E-01 gl.gl = 0.528E-01 g(Force) = 0.494E-01 g(Stress)= 0.000E+00 ortho =-0.217E-02 gamma = 0.91235 trial = 0.26704 opt step = 0.68030 (harmonic = 0.68030) maximal distance =0.01838671 next E = -680.047422 (d E = -0.01612) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5009490E-02 (-0.6702264E+00) number of electron 559.9999962 magnetization augmentation part 34.7466985 magnetization free energy = -0.670398383273E+03 energy without entropy= -0.670398383273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1368191E-01 (-0.1601606E-01) number of electron 559.9999962 magnetization augmentation part 34.7455947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9830 0.9830 free energy = -0.670412065187E+03 energy without entropy= -0.670412065187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1058094E-02 (-0.4376074E-03) number of electron 559.9999962 magnetization augmentation part 34.7471096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 1.0046 1.8381 free energy = -0.670411007093E+03 energy without entropy= -0.670411007093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1850203E-03 (-0.3443591E-03) number of electron 559.9999962 magnetization augmentation part 34.7480706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.0778 0.9353 0.9353 free energy = -0.670410822073E+03 energy without entropy= -0.670410822073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3619380E-04 (-0.6012742E-04) number of electron 559.9999962 magnetization augmentation part 34.7480706 magnetization free energy = -0.670410785879E+03 energy without entropy= -0.670410785879E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8372 2 -39.1274 3 -38.3228 4 -38.5535 5 -38.8372 6 -39.1274 7 -38.5535 8 -38.3228 9 -42.4067 10 -42.6679 11 -43.5457 12 -43.2640 13 -43.4931 14 -43.4931 15 -43.2640 16 -43.5457 17 -97.7838 18 -98.3769 19 -98.3252 20 -98.8205 21 -98.3769 22 -97.7838 23 -98.8205 24 -98.3252 25 -97.2103 26 -97.2328 27 -97.3456 28 -96.8691 29 -97.2103 30 -97.2328 31 -96.8691 32 -97.3456 33 -77.6116 34 -78.6231 35 -77.7014 36 -78.0048 37 -77.0997 38 -78.0721 39 -77.3459 40 -77.7408 41 -78.1432 42 -78.5199 43 -78.4029 44 -78.4461 45 -77.5783 46 -78.1807 47 -77.7543 48 -78.2030 49 -79.3920 50 -80.0138 51 -78.3694 52 -78.8573 53 -78.3754 54 -78.0990 55 -77.9947 56 -79.1198 57 -78.6402 58 -78.7441 59 -77.7046 60 -78.6231 61 -77.6116 62 -78.0048 63 -77.7014 64 -78.0721 65 -77.0997 66 -77.7408 67 -77.3459 68 -78.5199 69 -78.1432 70 -78.4461 71 -78.4029 72 -78.1807 73 -77.5783 74 -78.2030 75 -77.7543 76 -79.3920 77 -80.0138 78 -78.8573 79 -78.3694 80 -78.0990 81 -78.3754 82 -79.1198 83 -77.9947 84 -78.7441 85 -78.6402 86 -77.7046 87 -42.4760 88 -43.0435 89 -43.6155 90 -43.6999 91 -42.2603 92 -41.9673 93 -41.2337 94 -42.3235 95 -41.2080 96 -41.5651 97 -41.7152 98 -41.7608 99 -41.7654 100 -42.6326 101 -41.2961 102 -42.4045 103 -42.3427 104 -42.1598 105 -42.1224 106 -42.2172 107 -41.6597 108 -41.5780 109 -42.4760 110 -43.0435 111 -43.6155 112 -43.6999 113 -41.9673 114 -42.2604 115 -42.3236 116 -41.2337 117 -41.5650 118 -41.2079 119 -41.7608 120 -41.7151 121 -42.6326 122 -41.7654 123 -42.4045 124 -41.2961 125 -42.1598 126 -42.3428 127 -42.2171 128 -42.1223 129 -41.6596 130 -41.5780 E-fermi : -3.3420 XC(G=0): -4.1657 alpha+bet : -3.3226 Fermi energy: -3.3420029453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8574 2.00000 2 -31.8574 2.00000 3 -31.5628 2.00000 4 -31.5628 2.00000 5 -31.2934 2.00000 6 -31.2902 2.00000 7 -31.0499 2.00000 8 -31.0475 2.00000 9 -27.2515 2.00000 10 -27.2515 2.00000 11 -26.7914 2.00000 12 -26.7895 2.00000 13 -26.7332 2.00000 14 -26.7330 2.00000 15 -26.2083 2.00000 16 -26.2065 2.00000 17 -24.6829 2.00000 18 -24.6828 2.00000 19 -23.9706 2.00000 20 -23.9705 2.00000 21 -23.8022 2.00000 22 -23.8020 2.00000 23 -23.5907 2.00000 24 -23.4795 2.00000 25 -23.4262 2.00000 26 -23.4064 2.00000 27 -23.3725 2.00000 28 -23.3663 2.00000 29 -23.2354 2.00000 30 -23.2218 2.00000 31 -23.1287 2.00000 32 -23.1277 2.00000 33 -23.0995 2.00000 34 -23.0978 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133 -9.9519 2.00000 134 -9.9396 2.00000 135 -9.9171 2.00000 136 -9.8532 2.00000 137 -9.8356 2.00000 138 -9.7857 2.00000 139 -9.7166 2.00000 140 -9.5859 2.00000 141 -9.4153 2.00000 142 -9.4078 2.00000 143 -9.3710 2.00000 144 -9.3558 2.00000 145 -9.2599 2.00000 146 -9.2592 2.00000 147 -9.2383 2.00000 148 -9.2248 2.00000 149 -8.9803 2.00000 150 -8.8433 2.00000 151 -8.8187 2.00000 152 -8.8155 2.00000 153 -8.8000 2.00000 154 -8.7351 2.00000 155 -8.7193 2.00000 156 -8.6054 2.00000 157 -8.6001 2.00000 158 -8.4226 2.00000 159 -8.3340 2.00000 160 -8.2070 2.00000 161 -8.1930 2.00000 162 -8.1660 2.00000 163 -8.1069 2.00000 164 -7.9054 2.00000 165 -7.8725 2.00000 166 -7.8507 2.00000 167 -7.5671 2.00000 168 -7.5397 2.00000 169 -7.2735 2.00000 170 -7.2731 2.00000 171 -7.2112 2.00000 172 -7.1957 2.00000 173 -7.1790 2.00000 174 -7.1487 2.00000 175 -7.1375 2.00000 176 -7.1024 2.00000 177 -7.0304 2.00000 178 -7.0237 2.00000 179 -7.0026 2.00000 180 -6.9498 2.00000 181 -6.8726 2.00000 182 -6.8289 2.00000 183 -6.8190 2.00000 184 -6.7769 2.00000 185 -6.7637 2.00000 186 -6.7374 2.00000 187 -6.7287 2.00000 188 -6.7061 2.00000 189 -6.6595 2.00000 190 -6.6358 2.00000 191 -6.6064 2.00000 192 -6.5728 2.00000 193 -6.5247 2.00000 194 -6.5048 2.00000 195 -6.4811 2.00000 196 -6.4765 2.00000 197 -6.4305 2.00000 198 -6.4275 2.00000 199 -6.3683 2.00000 200 -6.3612 2.00000 201 -6.3314 2.00000 202 -6.2877 2.00000 203 -6.2586 2.00000 204 -6.2532 2.00000 205 -6.1986 2.00000 206 -6.1839 2.00000 207 -6.1556 2.00000 208 -6.1113 2.00000 209 -6.0616 2.00000 210 -6.0562 2.00000 211 -6.0260 2.00000 212 -6.0221 2.00000 213 -6.0040 2.00000 214 -5.8980 2.00000 215 -5.8389 2.00000 216 -5.8105 2.00000 217 -5.7691 2.00000 218 -5.7089 2.00000 219 -5.6528 2.00000 220 -5.6412 2.00000 221 -5.6011 2.00000 222 -5.5951 2.00000 223 -5.5827 2.00000 224 -5.5436 2.00000 225 -5.4800 2.00000 226 -5.4715 2.00000 227 -5.4401 2.00000 228 -5.4272 2.00000 229 -5.3184 2.00000 230 -5.2338 2.00000 231 -5.2250 2.00000 232 -5.2175 2.00000 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-.580E+02 -.664E+02 0.370E+02 0.556E+02 0.653E+01 -.412E+01 0.249E+01 -.174E-02 0.201E-02 0.158E-03 ----------------------------------------------------------------------------------------------- 0.803E-04 0.793E-04 0.394E-06 -.384E-12 -.334E-12 0.441E-11 -.124E-13 0.178E-14 0.391E-13 0.742E-06 0.140E-05 -.139E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.41211 7.97231 3.91624 0.005944 0.021222 0.003648 5.42946 8.40760 6.20572 0.012740 -0.000479 0.003908 5.60080 13.22808 6.14173 -0.012115 0.024268 0.014099 5.71562 2.62686 5.72904 -0.009286 -0.011189 0.007996 -0.01051 0.05549 6.04449 -0.005944 -0.021222 -0.003648 2.97214 -0.37980 3.75501 -0.012740 0.000479 -0.003908 2.68598 5.40094 4.23168 0.009286 0.011189 -0.007996 2.80080 10.85532 3.81899 0.012115 -0.024268 -0.014099 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.93087 4.05184 0.74654 0.073639 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-0.016035 -0.031353 -0.010410 8.31805 2.03430 3.43391 -0.032080 0.030238 -0.005548 7.43737 14.11032 4.11249 -0.002041 0.093101 0.017613 7.21173 3.04823 3.00914 0.016756 0.003501 -0.004511 7.09589 12.99414 3.09052 -0.038519 -0.029738 -0.067058 5.89587 0.25989 7.89767 -0.020168 0.001841 -0.104236 4.54129 0.18898 7.10378 -0.055391 0.062063 0.041602 ----------------------------------------------------------------------------------- total drift: 0.000081 0.000081 -0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0474324681 eV energy without entropy= -680.0474324681 energy(sigma->0) = -680.04743247 d Force = 0.6101751E-02[ 0.307E-03, 0.119E-01] d Energy = 0.5959366E-02 0.142E-03 d Force = 0.2754538E+02[ 0.276E+02, 0.275E+02] d Ewald = 0.2754537E+02 0.605E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6159627E-02 (-0.2410619E+00) number of electron 559.9999954 magnetization augmentation part 34.7441863 magnetization free energy = -0.670416981700E+03 energy without entropy= -0.670416981700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5022259E-02 (-0.5963466E-02) number of electron 559.9999954 magnetization augmentation part 34.7446956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 free energy = -0.670422003958E+03 energy without entropy= -0.670422003958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3445084E-03 (-0.1650456E-03) number of electron 559.9999954 magnetization augmentation part 34.7450667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 1.0885 1.5029 free energy = -0.670421659450E+03 energy without entropy= -0.670421659450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4913729E-04 (-0.9258513E-04) number of electron 559.9999954 magnetization augmentation part 34.7450667 magnetization free energy = -0.670421610313E+03 energy without entropy= -0.670421610313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8366 2 -39.1248 3 -38.3254 4 -38.5498 5 -38.8366 6 -39.1248 7 -38.5498 8 -38.3254 9 -42.3991 10 -42.6692 11 -43.5444 12 -43.2656 13 -43.4958 14 -43.4958 15 -43.2656 16 -43.5444 17 -97.7860 18 -98.3748 19 -98.3283 20 -98.8215 21 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0.370E+01 0.136E+01 0.679E+01 0.354E-04 -.120E-03 -.143E-02 -.331E+02 -.318E+02 -.145E+03 0.382E+02 0.367E+02 0.149E+03 -.507E+01 -.484E+01 -.435E+01 0.158E-03 0.116E-02 0.207E-02 0.600E+02 -.327E+02 -.586E+02 -.666E+02 0.368E+02 0.562E+02 0.654E+01 -.410E+01 0.245E+01 -.114E-02 -.723E-03 0.128E-02 ----------------------------------------------------------------------------------------------- 0.739E-04 0.762E-04 -.985E-05 -.129E-11 0.199E-12 0.369E-12 0.533E-14 -.480E-13 0.888E-14 0.148E-05 0.272E-05 -.125E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.41442 7.97357 3.91819 0.004529 0.020213 -0.000108 5.43004 8.40864 6.20625 0.014179 0.000073 0.000640 5.60209 13.22982 6.14287 -0.013313 0.025590 0.009905 5.71569 2.62356 5.72971 -0.015610 -0.008818 0.000452 -0.01282 0.05423 6.04253 -0.004529 -0.020213 0.000108 2.97156 -0.38084 3.75448 -0.014179 -0.000073 -0.000640 2.68591 5.40424 4.23101 0.015610 0.008818 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0.028198 0.94180 1.67103 0.74055 0.013003 0.014306 0.021727 0.45932 13.07972 1.26377 0.008321 0.000818 -0.008315 2.49534 1.59159 0.68953 0.019184 0.008593 0.001406 2.00343 13.19596 1.27268 -0.023989 -0.027623 -0.008232 8.31664 2.03476 3.43325 -0.015612 0.011718 -0.010955 7.43729 14.11113 4.11244 0.007726 0.024608 0.008788 7.21252 3.04944 3.00824 0.011662 0.007917 -0.004870 7.09595 12.99432 3.08946 -0.008845 -0.024160 -0.011175 5.89694 0.26188 7.90327 -0.021760 -0.003115 -0.107736 4.54163 0.19116 7.11036 -0.039620 0.046736 0.043527 ----------------------------------------------------------------------------------- total drift: 0.000075 0.000079 -0.000022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0569129457 eV energy without entropy= -680.0569129457 energy(sigma->0) = -680.05691295 d Force = 0.9084024E-02[ 0.591E-02, 0.123E-01] d Energy = 0.9480478E-02-0.396E-03 d Force = 0.2377295E+02[ 0.238E+02, 0.237E+02] d Ewald = 0.2377295E+02-0.291E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009480 1 .order -0.009084 -0.012258 -0.005910 (g-gl).g = 0.642E-01 g.g = 0.650E-01 gl.gl = 0.494E-01 g(Force) = 0.650E-01 g(Stress)= 0.000E+00 ortho = 0.742E-03 gamma = 1.30144 trial = 0.18580 opt step = 0.35875 (harmonic = 0.35875) maximal distance =0.01271005 next E = -680.059267 (d E = -0.01183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1211738E-02 (-0.2094833E+00) number of electron 559.9999945 magnetization augmentation part 34.7416835 magnetization free energy = -0.670422871188E+03 energy without entropy= -0.670422871188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4289411E-02 (-0.5197046E-02) number of electron 559.9999945 magnetization augmentation part 34.7423078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 0.9880 free energy = -0.670427160599E+03 energy without entropy= -0.670427160599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3384134E-03 (-0.1516632E-03) number of electron 559.9999945 magnetization augmentation part 34.7426995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 1.0659 1.5375 free energy = -0.670426822186E+03 energy without entropy= -0.670426822186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5053214E-04 (-0.8736688E-04) number of electron 559.9999945 magnetization augmentation part 34.7426995 magnetization free energy = -0.670426771654E+03 energy without entropy= -0.670426771654E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8337 2 -39.1215 3 -38.3289 4 -38.5426 5 -38.8337 6 -39.1215 7 -38.5426 8 -38.3289 9 -42.3905 10 -42.6682 11 -43.5430 12 -43.2671 13 -43.4989 14 -43.4989 15 -43.2671 16 -43.5430 17 -97.7877 18 -98.3709 19 -98.3309 20 -98.8207 21 -98.3709 22 -97.7877 23 -98.8207 24 -98.3309 25 -97.2098 26 -97.2267 27 -97.3444 28 -96.8539 29 -97.2098 30 -97.2267 31 -96.8539 32 -97.3444 33 -77.6368 34 -78.6421 35 -77.7058 36 -77.9903 37 -77.1299 38 -78.0881 39 -77.3251 40 -77.7320 41 -78.1462 42 -78.5466 43 -78.4005 44 -78.4545 45 -77.5751 46 -78.1651 47 -77.7514 48 -78.1410 49 -79.3998 50 -80.0198 51 -78.3616 52 -78.8597 53 -78.3750 54 -78.0899 55 -78.0026 56 -79.1124 57 -78.6238 58 -78.7449 59 -77.7087 60 -78.6421 61 -77.6368 62 -77.9903 63 -77.7058 64 -78.0881 65 -77.1299 66 -77.7320 67 -77.3251 68 -78.5466 69 -78.1462 70 -78.4545 71 -78.4005 72 -78.1652 73 -77.5751 74 -78.1410 75 -77.7514 76 -79.3998 77 -80.0198 78 -78.8597 79 -78.3616 80 -78.0899 81 -78.3750 82 -79.1124 83 -78.0026 84 -78.7449 85 -78.6238 86 -77.7087 87 -42.4836 88 -43.0452 89 -43.6337 90 -43.7071 91 -42.2228 92 -41.9946 93 -41.2223 94 -42.3459 95 -41.2375 96 -41.5521 97 -41.7026 98 -41.7410 99 -41.7814 100 -42.5998 101 -41.3015 102 -42.3969 103 -42.2914 104 -42.1727 105 -42.0747 106 -42.2210 107 -41.6590 108 -41.5673 109 -42.4835 110 -43.0452 111 -43.6337 112 -43.7071 113 -41.9945 114 -42.2229 115 -42.3460 116 -41.2222 117 -41.5520 118 -41.2375 119 -41.7410 120 -41.7025 121 -42.5998 122 -41.7815 123 -42.3968 124 -41.3015 125 -42.1728 126 -42.2914 127 -42.2209 128 -42.0746 129 -41.6590 130 -41.5673 E-fermi : -3.3323 XC(G=0): -4.1500 alpha+bet : -3.3226 Fermi energy: -3.3323265884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.41657 7.97475 3.92001 0.002839 0.018998 -0.003034 5.43058 8.40961 6.20674 0.015479 0.000017 -0.002993 5.60330 13.23144 6.14393 -0.013918 0.027495 0.007480 5.71575 2.62049 5.73033 -0.020617 -0.007176 -0.005134 -0.01497 0.05305 6.04072 -0.002839 -0.018998 0.003034 2.97102 -0.38181 3.75399 -0.015479 -0.000017 0.002993 2.68585 5.40731 4.23039 0.020617 0.007176 0.005134 2.79830 10.85196 3.81679 0.013918 -0.027495 -0.007480 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.93203 4.04967 0.74398 0.029377 -0.016963 -0.038358 1.79444 13.08820 8.51044 -0.024860 -0.006404 0.019043 5.68057 0.35069 1.86201 0.008670 0.009789 0.023719 2.72103 7.67711 8.09871 -0.008670 -0.009789 -0.023719 6.60716 10.99520 1.45028 0.024860 0.006404 -0.019043 6.46958 3.97813 9.21675 -0.029377 0.016963 0.038358 8.51083 13.57187 7.92941 0.025709 0.044166 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0.045104 ----------------------------------------------------------------------------------- total drift: 0.000067 0.000072 -0.000041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0608152963 eV energy without entropy= -680.0608152963 energy(sigma->0) = -680.06081530 d Force = 0.3221473E-02[ 0.942E-03, 0.550E-02] d Energy = 0.3902351E-02-0.681E-03 d Force = 0.2218471E+02[ 0.222E+02, 0.222E+02] d Ewald = 0.2218471E+02-0.592E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2750841E-03 (-0.9010981E-02) number of electron 559.9999944 magnetization augmentation part 34.7417753 magnetization free energy = -0.670427097270E+03 energy without entropy= -0.670427097270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1984910E-03 (-0.2421773E-03) number of electron 559.9999944 magnetization augmentation part 34.7419354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.670427295761E+03 energy without entropy= -0.670427295761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1829134E-04 (-0.7671640E-05) number of electron 559.9999944 magnetization augmentation part 34.7419354 magnetization free energy = -0.670427277470E+03 energy without entropy= -0.670427277470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8323 2 -39.1204 3 -38.3303 4 -38.5397 5 -38.8323 6 -39.1204 7 -38.5397 8 -38.3303 9 -42.3880 10 -42.6673 11 -43.5424 12 -43.2673 13 -43.4997 14 -43.4997 15 -43.2673 16 -43.5424 17 -97.7877 18 -98.3691 19 -98.3322 20 -98.8195 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104647.71875103978.49159************ -568.85205 200.61060 746.86581 Hartree113659.09514113273.02665************ -293.36056 3.34271 430.69112 E(xc) -2505.54771 -2507.75903 -2507.85939 -0.73402 0.34152 3.06379 Local ************************212631.05791 808.51793 -154.43090 -1077.49097 n-local -670.35958 -676.22469 -676.99682 -3.86853 5.62745 -2.11079 augment 150.78792 157.84136 166.02332 3.08726 -4.11358 -5.54751 Kinetic 10132.74076 10255.92251 10321.08489 57.52669 -50.54765 -97.29973 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06466 -10.35166 -7.86863 -0.78429 0.27090 0.69272 ------------------------------------------------------------------------------------- Total -0.02860 2.09621 -1.35722 1.53244 1.10105 -1.13556 in kB -0.01292 0.94719 -0.61327 0.69245 0.49752 -0.51311 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and 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0.029590 0.94200 1.66907 0.74292 0.037489 0.033621 0.004366 0.46028 13.08288 1.26501 0.003143 -0.005998 -0.012226 2.49525 1.59073 0.69165 0.004289 0.017082 -0.012530 2.00536 13.19163 1.27314 -0.034930 -0.022413 -0.004608 8.31506 2.03527 3.43251 0.002793 -0.008585 -0.017323 7.43720 14.11205 4.11237 0.018716 -0.050377 -0.000711 7.21341 3.05080 3.00722 0.006403 0.013427 -0.004933 7.09601 12.99451 3.08826 0.023780 -0.018200 0.050980 5.89813 0.26412 7.90956 -0.023397 -0.009602 -0.113119 4.54201 0.19361 7.11776 -0.021269 0.031308 0.045064 ----------------------------------------------------------------------------------- total drift: 0.000064 0.000069 -0.000044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0610600621 eV energy without entropy= -680.0610600621 energy(sigma->0) = -680.06106006 d Force = 0.1764974E-03[ 0.158E-03, 0.195E-03] d Energy = 0.2447658E-03-0.683E-04 d Force = 0.4589741E+01[ 0.459E+01, 0.459E+01] d Ewald = 0.4589741E+01-0.158E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3551949E-02 (-0.5784979E-01) number of electron 559.9999941 magnetization augmentation part 34.7408889 magnetization free energy = -0.670430847710E+03 energy without entropy= -0.670430847710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1177457E-02 (-0.1386940E-02) number of electron 559.9999941 magnetization augmentation part 34.7425404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 1.0142 free energy = -0.670432025168E+03 energy without entropy= -0.670432025168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1054265E-03 (-0.3917109E-04) number of electron 559.9999941 magnetization augmentation part 34.7416062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 1.0670 1.9813 free energy = -0.670431919741E+03 energy without entropy= -0.670431919741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2163390E-04 (-0.2144590E-04) number of electron 559.9999941 magnetization augmentation part 34.7416062 magnetization free energy = -0.670431898107E+03 energy without entropy= -0.670431898107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8333 2 -39.1185 3 -38.3332 4 -38.5397 5 -38.8333 6 -39.1185 7 -38.5397 8 -38.3332 9 -42.3907 10 -42.6667 11 -43.5364 12 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-9.63386 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 104633.82155103966.84436************ -568.06286 202.89926 745.47263 Hartree113645.61396113260.96229************ -293.24682 3.93547 429.79968 E(xc) -2505.53603 -2507.74761 -2507.84209 -0.73461 0.34476 3.06089 Local ************************212606.68624 807.67768 -157.07740 -1075.26078 n-local -670.36739 -676.27881 -677.06226 -3.87761 5.71807 -2.11129 augment 150.77302 157.83359 165.98924 3.09647 -4.11391 -5.54155 Kinetic 10132.73146 10256.01014 10320.71528 57.60022 -50.74735 -97.24743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06637 -10.35121 -7.86898 -0.78598 0.27010 0.69072 ------------------------------------------------------------------------------------- Total -0.17015 2.14352 -1.42451 1.66649 1.22899 -1.13713 in kB -0.07688 0.96857 -0.64368 0.75302 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0.53180 -0.004572 -0.006370 0.039523 7.71803 9.23216 0.40242 -0.004881 0.005380 0.030393 0.94248 1.66881 0.74373 0.007968 0.018409 0.020080 0.46063 13.08384 1.26528 0.023040 0.012886 -0.001240 2.49527 1.59064 0.69220 0.000383 0.018811 -0.014057 2.00561 13.18997 1.27324 -0.031086 -0.021141 -0.003862 8.31458 2.03534 3.43208 0.006123 -0.009899 -0.015727 7.43738 14.11179 4.11235 0.014584 -0.033958 -0.001167 7.21377 3.05139 3.00683 0.012056 0.013412 0.002907 7.09630 12.99437 3.08844 0.008268 -0.019442 0.024527 5.89827 0.26474 7.91036 0.022329 0.030999 -0.073682 4.54190 0.19475 7.12065 0.017486 -0.000009 0.055261 ----------------------------------------------------------------------------------- total drift: 0.000059 0.000062 -0.000061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0657621963 eV energy without entropy= -680.0657621963 energy(sigma->0) = -680.06576220 d Force = 0.4629729E-02[ 0.333E-02, 0.593E-02] d Energy = 0.4702134E-02-0.724E-04 d Force = 0.1282982E+02[ 0.128E+02, 0.128E+02] d Ewald = 0.1282983E+02-0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004702 1 .order -0.004630 -0.005927 -0.003332 (g-gl).g = 0.194E-01 g.g = 0.247E-01 gl.gl = 0.650E-01 g(Force) = 0.247E-01 g(Stress)= 0.000E+00 ortho = 0.443E-02 gamma = 0.29784 trial = 0.22754 opt step = 0.51975 (harmonic = 0.51975) maximal distance =0.00661444 next E = -680.067830 (d E = -0.00677) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6553747E-03 (-0.9610294E-01) number of electron 559.9999939 magnetization augmentation part 34.7398370 magnetization free energy = -0.670432575116E+03 energy without entropy= -0.670432575116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1994473E-02 (-0.2343045E-02) number of electron 559.9999939 magnetization augmentation part 34.7420525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 1.0139 free energy = -0.670434569589E+03 energy without entropy= -0.670434569589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1886859E-03 (-0.6322753E-04) number of electron 559.9999939 magnetization augmentation part 34.7408472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 1.0630 1.9709 free energy = -0.670434380903E+03 energy without entropy= -0.670434380903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4209107E-04 (-0.3614403E-04) number of electron 559.9999939 magnetization augmentation part 34.7408472 magnetization free energy = -0.670434338812E+03 energy without entropy= -0.670434338812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8361 2 -39.1167 3 -38.3366 4 -38.5421 5 -38.8361 6 -39.1167 7 -38.5421 8 -38.3366 9 -42.3962 10 -42.6672 11 -43.5284 12 -43.2696 13 -43.4946 14 -43.4946 15 -43.2696 16 -43.5284 17 -97.7924 18 -98.3681 19 -98.3436 20 -98.8228 21 -98.3681 22 -97.7924 23 -98.8228 24 -98.3436 25 -97.2101 26 -97.2229 27 -97.3494 28 -96.8491 29 -97.2101 30 -97.2229 31 -96.8491 32 -97.3494 33 -77.6722 34 -78.6284 35 -77.7111 36 -77.9976 37 -77.1282 38 -78.0777 39 -77.3352 40 -77.7208 41 -78.1402 42 -78.5374 43 -78.3890 44 -78.4690 45 -77.5821 46 -78.1603 47 -77.7560 48 -78.1530 49 -79.4019 50 -80.0176 51 -78.3685 52 -78.8636 53 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-0.010331 5.89844 0.26553 7.91139 0.081189 0.083859 -0.022584 4.54176 0.19621 7.12437 0.066907 -0.039589 0.067526 ----------------------------------------------------------------------------------- total drift: 0.000054 0.000052 -0.000084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0683032268 eV energy without entropy= -680.0683032268 energy(sigma->0) = -680.06830323 d Force = 0.2209408E-02[ 0.139E-03, 0.428E-02] d Energy = 0.2541031E-02-0.332E-03 d Force = 0.1648062E+02[ 0.165E+02, 0.165E+02] d Ewald = 0.1648063E+02-0.631E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3238515E-02 (-0.8550419E-01) number of electron 559.9999941 magnetization augmentation part 34.7395754 magnetization free energy = -0.670437619419E+03 energy without entropy= -0.670437619419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1664137E-02 (-0.1935770E-02) number of electron 559.9999941 magnetization augmentation part 34.7413675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 0.9395 free energy = -0.670439283555E+03 energy without entropy= -0.670439283555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1251775E-03 (-0.4998163E-04) number of electron 559.9999941 magnetization augmentation part 34.7405864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 1.0474 1.9929 free energy = -0.670439158378E+03 energy without entropy= -0.670439158378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3375612E-04 (-0.3154951E-04) number of electron 559.9999941 magnetization augmentation part 34.7405864 magnetization free energy = -0.670439124622E+03 energy without entropy= -0.670439124622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8400 2 -39.1175 3 -38.3391 4 -38.5442 5 -38.8400 6 -39.1175 7 -38.5442 8 -38.3391 9 -42.3995 10 -42.6684 11 -43.5229 12 -43.2699 13 -43.4936 14 -43.4936 15 -43.2699 16 -43.5229 17 -97.7941 18 -98.3688 19 -98.3453 20 -98.8230 21 -98.3688 22 -97.7941 23 -98.8230 24 -98.3453 25 -97.2129 26 -97.2244 27 -97.3481 28 -96.8490 29 -97.2129 30 -97.2244 31 -96.8490 32 -97.3481 33 -77.6590 34 -78.6318 35 -77.7128 36 -77.9940 37 -77.1273 38 -78.0728 39 -77.3410 40 -77.7226 41 -78.1467 42 -78.5335 43 -78.3906 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0.018691 -0.004212 1.98214 6.20596 -0.51646 0.020462 -0.020219 -0.021549 3.36277 5.56703 -0.84032 -0.013888 -0.051865 0.007042 6.80262 10.63661 5.22161 -0.001281 0.010207 -0.014359 6.70010 5.45570 4.95845 -0.020480 0.016392 -0.019368 7.35168 10.66797 6.80872 -0.018720 -0.019842 0.029018 7.50467 5.69401 6.30858 0.014553 0.010272 0.005973 2.10023 15.50714 9.63625 0.047610 0.042022 0.002869 2.67346 1.16842 8.41625 0.034278 0.010194 0.015521 0.68344 14.85141 9.55621 -0.027020 0.008147 -0.032094 1.56964 1.47315 9.42362 -0.022702 0.016314 -0.027868 7.93952 10.99681 8.69464 -0.028831 -0.027221 -0.009539 7.45840 6.35964 9.21453 0.030885 0.002031 -0.040858 6.39577 10.89759 8.68729 0.012858 0.017282 -0.000452 5.90635 6.43710 9.26743 -0.004313 -0.011877 0.011119 0.96369 9.97238 5.84847 -0.003711 -0.015559 0.000587 0.08801 5.99245 6.52984 -0.006642 0.000657 0.008191 1.30480 11.08963 6.87202 0.018486 0.018714 0.021525 1.18673 4.97485 6.95463 -0.011992 -0.016329 -0.005136 2.50195 7.76049 2.04877 -0.050283 -0.041705 0.053049 3.85907 7.83090 2.83235 -0.007238 0.008334 -0.041755 8.19382 -0.18244 1.46634 0.005602 0.013842 0.000899 7.26441 -1.36963 0.95548 0.002297 -0.018691 0.004212 6.41946 1.82184 10.47718 -0.020462 0.020219 0.021549 5.03884 2.46077 10.80105 0.013888 0.051865 -0.007042 1.70150 2.57210 5.00228 0.020480 -0.016392 0.019368 1.59898 13.44679 4.73912 0.001281 -0.010207 0.014359 0.89693 2.33379 3.65214 -0.014553 -0.010272 -0.005973 1.04992 13.41543 3.15201 0.018720 0.019842 -0.029018 5.72814 6.85938 1.54448 -0.034278 -0.010194 -0.015521 6.30138 8.57626 0.32448 -0.047610 -0.042022 -0.002869 6.83196 6.55465 0.53710 0.022702 -0.016314 0.027868 7.71817 9.23199 0.40452 0.027020 -0.008147 0.032094 0.94320 1.66816 0.74619 -0.030885 -0.002031 0.040858 0.46209 13.08659 1.26609 0.028831 0.027221 0.009539 2.49525 1.59070 0.69330 0.004313 0.011877 -0.011119 2.00583 13.18581 1.27344 -0.012858 -0.017282 0.000452 8.31359 2.03535 3.43089 0.006642 -0.000657 -0.008191 7.43791 14.11102 4.11226 0.003711 0.015559 -0.000587 7.21487 3.05295 3.00609 0.011992 0.016329 0.005136 7.09680 12.99377 3.08871 -0.018486 -0.018714 -0.021525 5.89965 0.26731 7.91195 0.050283 0.041705 -0.053049 4.54253 0.19690 7.12837 0.007238 -0.008334 0.041755 ----------------------------------------------------------------------------------- total drift: 0.000053 0.000043 -0.000107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0730426269 eV energy without entropy= -680.0730426269 energy(sigma->0) = -680.07304263 d Force = 0.4469419E-02[ 0.311E-02, 0.583E-02] d Energy = 0.4739400E-02-0.270E-03 d Force = 0.1518412E+02[ 0.152E+02, 0.152E+02] d Ewald = 0.1518412E+02 0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004739 1 .order -0.004469 -0.005828 -0.003111 (g-gl).g = 0.220E-01 g.g = 0.208E-01 gl.gl = 0.247E-01 g(Force) = 0.208E-01 g(Stress)= 0.000E+00 ortho = 0.476E-03 gamma = 0.89040 trial = 0.27424 opt step = 0.58812 (harmonic = 0.58812) maximal distance =0.00858001 next E = -680.074553 (d E = -0.00625) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3907447E-03 (-0.1120836E+00) number of electron 559.9999945 magnetization augmentation part 34.7391789 magnetization free energy = -0.670439549123E+03 energy without entropy= -0.670439549123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2177402E-02 (-0.2543937E-02) number of electron 559.9999944 magnetization augmentation part 34.7412401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.670441726525E+03 energy without entropy= -0.670441726525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1660247E-03 (-0.6568181E-04) number of electron 559.9999944 magnetization augmentation part 34.7402983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 1.0465 1.9844 free energy = -0.670441560500E+03 energy without entropy= -0.670441560500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4713308E-04 (-0.4215994E-04) number of electron 559.9999944 magnetization augmentation part 34.7402983 magnetization free energy = -0.670441513367E+03 energy without entropy= -0.670441513367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8448 2 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2.00000 264 -4.4321 2.00000 265 -4.3803 2.00000 266 -4.3615 2.00000 267 -4.3385 2.00000 268 -4.3374 2.00000 269 -4.3258 2.00000 270 -4.3152 2.00000 271 -4.2806 2.00000 272 -4.2484 2.00000 273 -4.1420 2.00000 274 -4.1278 2.00000 275 -4.0854 2.00000 276 -4.0777 2.00000 277 -3.9672 2.00000 278 -3.9538 2.00000 279 -3.6885 2.00000 280 -3.6874 2.00000 281 0.7164 0.00000 282 0.9363 0.00000 283 1.3629 0.00000 284 1.4406 0.00000 285 1.8630 0.00000 286 1.8747 0.00000 287 2.1305 0.00000 288 2.5242 0.00000 289 2.6936 0.00000 290 2.7252 0.00000 291 2.7254 0.00000 292 2.7565 0.00000 293 2.7752 0.00000 294 2.8836 0.00000 295 2.9179 0.00000 296 3.0177 0.00000 297 3.0372 0.00000 298 3.0462 0.00000 299 3.1650 0.00000 300 3.1828 0.00000 301 3.2080 0.00000 302 3.2416 0.00000 303 3.2925 0.00000 304 3.2943 0.00000 305 3.3272 0.00000 306 3.3488 0.00000 307 3.4314 0.00000 308 3.4575 0.00000 309 3.4915 0.00000 310 3.5355 0.00000 311 3.5632 0.00000 312 3.5781 0.00000 313 3.6080 0.00000 314 3.6494 0.00000 315 3.6962 0.00000 316 3.6986 0.00000 317 3.7861 0.00000 318 3.8341 0.00000 319 3.8982 0.00000 320 3.9469 0.00000 321 3.9485 0.00000 322 4.0028 0.00000 323 4.0096 0.00000 324 4.0614 0.00000 325 4.0835 0.00000 326 4.1412 0.00000 327 4.1505 0.00000 328 4.1549 0.00000 329 4.1705 0.00000 330 4.2300 0.00000 331 4.2333 0.00000 332 4.2750 0.00000 333 4.2859 0.00000 334 4.3172 0.00000 335 4.3447 0.00000 336 4.3466 0.00000 337 4.3640 0.00000 338 4.3907 0.00000 339 4.4277 0.00000 340 4.4360 0.00000 341 4.4922 0.00000 342 4.5197 0.00000 343 4.5394 0.00000 344 4.5549 0.00000 345 4.6022 0.00000 346 4.6053 0.00000 347 4.6192 0.00000 348 4.6468 0.00000 349 4.6775 0.00000 350 4.6822 0.00000 351 4.6991 0.00000 352 4.7334 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8490 2.00000 2 -31.8490 2.00000 3 -31.5695 2.00000 4 -31.5695 2.00000 5 -31.2857 2.00000 6 -31.2827 2.00000 7 -31.0678 2.00000 8 -31.0655 2.00000 9 -27.2294 2.00000 10 -27.2294 2.00000 11 -26.7682 2.00000 12 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8.35572 2.56404 -0.065048 -0.004391 -0.056604 3.85889 3.75901 1.19608 0.028304 -0.015865 0.016986 3.70892 12.53346 1.12861 0.133709 0.080762 0.065661 0.02711 3.98016 1.48465 -0.016652 -0.039051 0.026413 8.51409 11.54951 1.47641 -0.017949 -0.021333 0.005230 1.44350 5.85067 1.75877 -0.023766 0.016236 0.007696 1.24303 10.83717 1.61605 -0.009190 -0.015214 0.006959 8.64006 6.23509 1.31969 -0.020084 0.025827 0.024278 9.04645 9.17171 1.57603 -0.019469 -0.021383 0.015641 3.84820 1.39016 1.84221 0.036464 0.057288 0.019347 4.57592 14.79477 1.49301 -0.012665 -0.067254 0.011565 5.91951 2.51910 1.80092 -0.021161 -0.000355 -0.014253 6.06415 12.88583 1.64572 -0.070336 0.045540 0.020126 9.37033 5.41654 3.48628 -0.001881 -0.009453 -0.070663 9.35778 10.56101 3.54017 0.000755 -0.015977 -0.010671 4.25628 3.15286 3.51010 0.019864 0.037192 0.030938 4.34443 13.26596 3.37468 0.013843 -0.021091 -0.048376 7.34092 -0.39370 0.99455 -0.003440 -0.018128 -0.020278 5.99233 2.66207 10.75259 0.013495 -0.040744 -0.002276 1.10183 3.02147 4.33692 -0.002735 0.011765 -0.004509 0.85528 13.23455 4.13437 -0.074628 -0.014504 0.050431 5.94556 6.97525 0.58578 -0.002431 0.007772 -0.040476 6.77000 9.46431 0.19404 -0.008752 0.068840 -0.012159 1.71999 2.07085 0.29943 0.008503 0.022035 -0.016706 1.19278 13.67035 1.56650 -0.005352 0.016017 0.017208 7.83547 2.84638 3.74480 0.002399 -0.031115 -0.003706 7.56414 13.15172 3.94327 0.047174 -0.061570 0.040967 5.32600 -0.32792 7.39669 0.065048 0.004391 0.056604 0.20850 8.21065 8.49531 -0.017753 -0.022328 -0.007947 1.13716 9.39780 9.00470 0.002631 0.016942 -0.002229 1.98348 6.20503 -0.51978 0.037643 -0.058432 -0.030692 3.36407 5.56419 -0.83930 0.039379 -0.040082 0.002273 6.80198 10.63783 5.22078 -0.054429 -0.005963 -0.051351 6.69960 5.45561 4.95844 -0.009792 0.008651 -0.008852 7.35118 10.66787 6.80703 -0.028428 -0.021420 0.040061 7.50421 5.69348 6.30910 0.014286 0.003414 -0.000706 2.10015 15.50681 9.63630 0.041961 0.037174 0.004390 2.67624 1.16888 8.41797 0.039707 0.008284 -0.001880 0.68328 14.85152 9.55485 -0.045330 0.014342 -0.032775 1.56954 1.47302 9.42058 -0.036330 0.020114 -0.020608 7.93835 10.99507 8.69411 -0.006153 -0.016553 -0.005889 7.45828 6.35999 9.21292 0.031644 0.002554 -0.041429 6.39587 10.89992 8.68721 -0.002249 0.014383 -0.004111 5.90639 6.43690 9.26699 -0.014374 -0.001664 0.005628 0.96333 9.97288 5.84853 0.002528 -0.047665 -0.000875 0.08844 5.99255 6.53058 -0.001765 -0.012679 0.001563 1.30464 11.09012 6.87196 0.025767 0.015743 0.034250 1.18599 4.97393 6.95492 -0.003860 -0.019751 0.003205 2.50056 7.75846 2.04813 -0.015547 0.005833 0.087205 3.85820 7.83010 2.82777 0.061210 -0.026687 -0.012681 8.19310 -0.18285 1.46542 0.017753 0.022328 0.007947 7.26444 -1.37000 0.95602 -0.002631 -0.016942 0.002229 6.41813 1.82277 10.48051 -0.037643 0.058432 0.030692 5.03753 2.46361 10.80003 -0.039379 0.040082 -0.002273 1.70200 2.57219 5.00228 0.009792 -0.008651 0.008852 1.59962 13.44557 4.73995 0.054429 0.005963 0.051351 0.89739 2.33432 3.65163 -0.014286 -0.003414 0.000706 1.05042 13.41553 3.15369 0.028428 0.021420 -0.040061 5.72537 6.85892 1.54276 -0.039707 -0.008284 0.001880 6.30145 8.57659 0.32442 -0.041961 -0.037174 -0.004390 6.83206 6.55478 0.54014 0.036330 -0.020114 0.020608 7.71832 9.23188 0.40587 0.045330 -0.014342 0.032775 0.94332 1.66781 0.74781 -0.031644 -0.002554 0.041429 0.46325 13.08833 1.26662 0.006153 0.016553 0.005889 2.49521 1.59090 0.69373 0.014374 0.001664 -0.005628 2.00573 13.18348 1.27352 0.002249 -0.014383 0.004111 8.31316 2.03525 3.43015 0.001765 0.012679 -0.001563 7.43827 14.11052 4.11220 -0.002528 0.047665 0.000875 7.21561 3.05387 3.00581 0.003860 0.019751 -0.003205 7.09696 12.99328 3.08876 -0.025767 -0.015743 -0.034250 5.90104 0.26934 7.91260 0.015547 -0.005833 -0.087205 4.54340 0.19770 7.13295 -0.061210 0.026687 0.012681 ----------------------------------------------------------------------------------- total drift: 0.000053 0.000032 -0.000130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0753771601 eV energy without entropy= -680.0753771601 energy(sigma->0) = -680.07537716 d Force = 0.1930132E-02[ 0.300E-03, 0.356E-02] d Energy = 0.2334533E-02-0.404E-03 d Force = 0.1740025E+02[ 0.174E+02, 0.174E+02] d Ewald = 0.1740025E+02 0.291E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4165349E-02 (-0.1149112E+00) number of electron 559.9999947 magnetization augmentation part 34.7390655 magnetization free energy = -0.670445725849E+03 energy without entropy= -0.670445725849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2503564E-02 (-0.2811256E-02) number of electron 559.9999947 magnetization augmentation part 34.7386202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 1.0403 free energy = -0.670448229413E+03 energy without entropy= -0.670448229413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1680153E-03 (-0.7537588E-04) number of electron 559.9999947 magnetization augmentation part 34.7393981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 1.0672 1.8357 free energy = -0.670448061398E+03 energy without entropy= -0.670448061398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3399636E-04 (-0.3332496E-04) number of electron 559.9999947 magnetization augmentation part 34.7393981 magnetization free energy = -0.670448027402E+03 energy without entropy= -0.670448027402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8461 2 -39.1204 3 -38.3423 4 -38.5458 5 -38.8461 6 -39.1204 7 -38.5458 8 -38.3423 9 -42.3964 10 -42.6693 11 -43.5154 12 -43.2674 13 -43.4936 14 -43.4936 15 -43.2674 16 -43.5154 17 -97.7978 18 -98.3689 19 -98.3385 20 -98.8224 21 -98.3689 22 -97.7978 23 -98.8224 24 -98.3385 25 -97.2194 26 -97.2293 27 -97.3445 28 -96.8501 29 -97.2194 30 -97.2293 31 -96.8501 32 -97.3445 33 -77.6502 34 -78.6394 35 -77.7138 36 -77.9766 37 -77.1352 38 -78.0647 39 -77.3419 40 -77.7300 41 -78.1475 42 -78.5391 43 -78.3928 44 -78.4579 45 -77.5911 46 -78.1803 47 -77.7581 48 -78.1536 49 -79.4013 50 -80.0248 51 -78.3707 52 -78.8589 53 -78.3781 54 -78.0903 55 -78.0066 56 -79.1043 57 -78.6228 58 -78.7532 59 -77.7257 60 -78.6394 61 -77.6502 62 -77.9766 63 -77.7138 64 -78.0647 65 -77.1352 66 -77.7300 67 -77.3419 68 -78.5391 69 -78.1475 70 -78.4579 71 -78.3928 72 -78.1803 73 -77.5911 74 -78.1536 75 -77.7581 76 -79.4013 77 -80.0247 78 -78.8589 79 -78.3707 80 -78.0903 81 -78.3781 82 -79.1043 83 -78.0066 84 -78.7532 85 -78.6228 86 -77.7257 87 -42.4969 88 -43.0450 89 -43.6380 90 -43.7068 91 -42.2351 92 -41.9956 93 -41.2632 94 -42.3464 95 -41.2613 96 -41.5745 97 -41.7113 98 -41.7397 99 -41.7928 100 -42.5922 101 -41.3089 102 -42.3940 103 -42.3042 104 -42.1674 105 -42.0783 106 -42.2395 107 -41.6758 108 -41.5867 109 -42.4969 110 -43.0450 111 -43.6381 112 -43.7069 113 -41.9956 114 -42.2351 115 -42.3465 116 -41.2631 117 -41.5745 118 -41.2612 119 -41.7397 120 -41.7113 121 -42.5922 122 -41.7928 123 -42.3940 124 -41.3089 125 -42.1674 126 -42.3043 127 -42.2394 128 -42.0783 129 -41.6758 130 -41.5867 E-fermi : -3.3419 XC(G=0): -4.1652 alpha+bet : -3.3226 Fermi energy: -3.3418695458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8503 2.00000 2 -31.8503 2.00000 3 -31.5707 2.00000 4 -31.5707 2.00000 5 -31.2847 2.00000 6 -31.2817 2.00000 7 -31.0690 2.00000 8 -31.0667 2.00000 9 -27.2317 2.00000 10 -27.2316 2.00000 11 -26.7667 2.00000 12 -26.7648 2.00000 13 -26.7013 2.00000 14 -26.7011 2.00000 15 -26.2220 2.00000 16 -26.2201 2.00000 17 -24.6999 2.00000 18 -24.6999 2.00000 19 -23.9914 2.00000 20 -23.9914 2.00000 21 -23.7837 2.00000 22 -23.7835 2.00000 23 -23.6049 2.00000 24 -23.4939 2.00000 25 -23.4399 2.00000 26 -23.3789 2.00000 27 -23.3767 2.00000 28 -23.3405 2.00000 29 -23.2513 2.00000 30 -23.2393 2.00000 31 -23.1437 2.00000 32 -23.1431 2.00000 33 -23.1061 2.00000 34 -23.0979 2.00000 35 -23.0373 2.00000 36 -23.0301 2.00000 37 -22.8068 2.00000 38 -22.8028 2.00000 39 -22.7318 2.00000 40 -22.7310 2.00000 41 -22.6684 2.00000 42 -22.6657 2.00000 43 -22.6453 2.00000 44 -22.6403 2.00000 45 -22.5943 2.00000 46 -22.5842 2.00000 47 -22.5586 2.00000 48 -22.5566 2.00000 49 -22.5167 2.00000 50 -22.5098 2.00000 51 -22.4237 2.00000 52 -22.4236 2.00000 53 -22.3809 2.00000 54 -22.3719 2.00000 55 -22.2406 2.00000 56 -22.2398 2.00000 57 -22.0833 2.00000 58 -22.0827 2.00000 59 -22.0031 2.00000 60 -22.0002 2.00000 61 -21.9457 2.00000 62 -21.9433 2.00000 63 -17.0504 2.00000 64 -17.0502 2.00000 65 -16.8870 2.00000 66 -16.8852 2.00000 67 -16.8382 2.00000 68 -16.8373 2.00000 69 -16.5128 2.00000 70 -16.5114 2.00000 71 -15.4246 2.00000 72 -15.4230 2.00000 73 -15.3386 2.00000 74 -15.3383 2.00000 75 -15.2967 2.00000 76 -15.2962 2.00000 77 -15.1053 2.00000 78 -15.1050 2.00000 79 -15.0602 2.00000 80 -15.0601 2.00000 81 -15.0495 2.00000 82 -15.0493 2.00000 83 -14.8651 2.00000 84 -14.8403 2.00000 85 -14.8150 2.00000 86 -14.8097 2.00000 87 -14.7875 2.00000 88 -14.7582 2.00000 89 -14.6146 2.00000 90 -14.6051 2.00000 91 -14.5973 2.00000 92 -14.5971 2.00000 93 -14.5646 2.00000 94 -14.5345 2.00000 95 -12.9463 2.00000 96 -12.9392 2.00000 97 -12.6503 2.00000 98 -12.6369 2.00000 99 -12.5531 2.00000 100 -12.5349 2.00000 101 -12.3188 2.00000 102 -12.3020 2.00000 103 -11.9443 2.00000 104 -11.9426 2.00000 105 -11.8092 2.00000 106 -11.8012 2.00000 107 -11.5234 2.00000 108 -11.4720 2.00000 109 -11.4622 2.00000 110 -11.3793 2.00000 111 -11.3618 2.00000 112 -11.3477 2.00000 113 -11.2079 2.00000 114 -11.1574 2.00000 115 -11.0941 2.00000 116 -11.0254 2.00000 117 -10.7097 2.00000 118 -10.6861 2.00000 119 -10.6809 2.00000 120 -10.6754 2.00000 121 -10.5212 2.00000 122 -10.5161 2.00000 123 -10.4686 2.00000 124 -10.4251 2.00000 125 -10.3659 2.00000 126 -10.3657 2.00000 127 -10.3073 2.00000 128 -10.2979 2.00000 129 -10.2363 2.00000 130 -10.2250 2.00000 131 -10.1195 2.00000 132 -9.9973 2.00000 133 -9.9365 2.00000 134 -9.9274 2.00000 135 -9.9129 2.00000 136 -9.8497 2.00000 137 -9.8434 2.00000 138 -9.7915 2.00000 139 -9.7173 2.00000 140 -9.5898 2.00000 141 -9.4127 2.00000 142 -9.4042 2.00000 143 -9.3608 2.00000 144 -9.3477 2.00000 145 -9.2856 2.00000 146 -9.2852 2.00000 147 -9.2481 2.00000 148 -9.2349 2.00000 149 -8.9816 2.00000 150 -8.8520 2.00000 151 -8.8501 2.00000 152 -8.8459 2.00000 153 -8.8174 2.00000 154 -8.7398 2.00000 155 -8.7194 2.00000 156 -8.6048 2.00000 157 -8.5989 2.00000 158 -8.4219 2.00000 159 -8.3358 2.00000 160 -8.2080 2.00000 161 -8.1944 2.00000 162 -8.1679 2.00000 163 -8.1099 2.00000 164 -7.9103 2.00000 165 -7.8768 2.00000 166 -7.8555 2.00000 167 -7.5647 2.00000 168 -7.5396 2.00000 169 -7.2783 2.00000 170 -7.2759 2.00000 171 -7.2084 2.00000 172 -7.2039 2.00000 173 -7.1796 2.00000 174 -7.1521 2.00000 175 -7.1391 2.00000 176 -7.1085 2.00000 177 -7.0286 2.00000 178 -7.0126 2.00000 179 -7.0005 2.00000 180 -6.9374 2.00000 181 -6.8689 2.00000 182 -6.8185 2.00000 183 -6.8102 2.00000 184 -6.7867 2.00000 185 -6.7546 2.00000 186 -6.7270 2.00000 187 -6.7242 2.00000 188 -6.7079 2.00000 189 -6.6673 2.00000 190 -6.6492 2.00000 191 -6.6121 2.00000 192 -6.5755 2.00000 193 -6.5235 2.00000 194 -6.5058 2.00000 195 -6.4739 2.00000 196 -6.4709 2.00000 197 -6.4296 2.00000 198 -6.4293 2.00000 199 -6.3661 2.00000 200 -6.3552 2.00000 201 -6.3360 2.00000 202 -6.2954 2.00000 203 -6.2610 2.00000 204 -6.2541 2.00000 205 -6.2034 2.00000 206 -6.1878 2.00000 207 -6.1503 2.00000 208 -6.1108 2.00000 209 -6.0607 2.00000 210 -6.0537 2.00000 211 -6.0274 2.00000 212 -6.0167 2.00000 213 -6.0003 2.00000 214 -5.8917 2.00000 215 -5.8394 2.00000 216 -5.8184 2.00000 217 -5.7783 2.00000 218 -5.7243 2.00000 219 -5.6611 2.00000 220 -5.6481 2.00000 221 -5.6101 2.00000 222 -5.6018 2.00000 223 -5.5866 2.00000 224 -5.5434 2.00000 225 -5.4844 2.00000 226 -5.4769 2.00000 227 -5.4393 2.00000 228 -5.4269 2.00000 229 -5.3281 2.00000 230 -5.2459 2.00000 231 -5.2384 2.00000 232 -5.2180 2.00000 233 -5.2173 2.00000 234 -5.1721 2.00000 235 -5.1105 2.00000 236 -5.0911 2.00000 237 -5.0770 2.00000 238 -5.0630 2.00000 239 -5.0310 2.00000 240 -5.0068 2.00000 241 -4.9341 2.00000 242 -4.9235 2.00000 243 -4.8972 2.00000 244 -4.8878 2.00000 245 -4.8685 2.00000 246 -4.8549 2.00000 247 -4.8469 2.00000 248 -4.8339 2.00000 249 -4.8150 2.00000 250 -4.7988 2.00000 251 -4.7852 2.00000 252 -4.7764 2.00000 253 -4.7430 2.00000 254 -4.7116 2.00000 255 -4.6934 2.00000 256 -4.6818 2.00000 257 -4.6653 2.00000 258 -4.6578 2.00000 259 -4.6160 2.00000 260 -4.6138 2.00000 261 -4.5049 2.00000 262 -4.4996 2.00000 263 -4.4473 2.00000 264 -4.4300 2.00000 265 -4.3807 2.00000 266 -4.3625 2.00000 267 -4.3395 2.00000 268 -4.3365 2.00000 269 -4.3277 2.00000 270 -4.3146 2.00000 271 -4.2807 2.00000 272 -4.2470 2.00000 273 -4.1404 2.00000 274 -4.1259 2.00000 275 -4.0842 2.00000 276 -4.0764 2.00000 277 -3.9717 2.00000 278 -3.9586 2.00000 279 -3.6916 2.00000 280 -3.6904 2.00000 281 0.7169 0.00000 282 0.9374 0.00000 283 1.3642 0.00000 284 1.4415 0.00000 285 1.8639 0.00000 286 1.8747 0.00000 287 2.1308 0.00000 288 2.5241 0.00000 289 2.6955 0.00000 290 2.7269 0.00000 291 2.7326 0.00000 292 2.7569 0.00000 293 2.7770 0.00000 294 2.8854 0.00000 295 2.9225 0.00000 296 3.0175 0.00000 297 3.0411 0.00000 298 3.0476 0.00000 299 3.1675 0.00000 300 3.1858 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42214 7.97972 3.92427 -0.003868 0.009475 -0.001493 5.43394 8.41215 6.20770 0.016365 0.007019 -0.000424 5.60468 13.23897 6.14726 -0.013892 0.022603 0.002043 5.71375 2.61208 5.73144 -0.011403 -0.003791 0.000252 -0.02053 0.04808 6.03646 0.003868 -0.009475 0.001493 2.96766 -0.38435 3.75302 -0.016365 -0.007019 0.000424 2.68785 5.41572 4.22928 0.011403 0.003791 -0.000252 2.79692 10.84443 3.81346 0.013892 -0.022603 -0.002043 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.93564 4.04541 0.73702 -0.012534 0.004042 -0.007340 1.79228 13.08659 8.51241 -0.004220 -0.007566 0.015568 5.68031 0.35079 1.86206 -0.010932 0.007004 0.014227 2.72129 7.67701 8.09866 0.010932 -0.007004 -0.014227 6.60932 10.99681 1.44831 0.004220 0.007566 -0.015568 6.46596 3.98239 9.22371 0.012534 -0.004042 0.007340 8.51226 13.57007 7.92989 0.021752 0.000269 0.000123 8.39959 2.63317 7.95523 -0.036818 0.016769 0.066443 3.77972 10.72829 8.03723 0.007248 0.026610 -0.002098 3.93259 5.26626 7.83759 -0.025282 0.011230 -0.044044 0.00201 5.39463 2.00549 0.036818 -0.016769 -0.066443 -0.11066 10.51333 2.03084 -0.021752 -0.000269 -0.000123 4.46901 2.76154 2.12313 0.025282 -0.011230 0.044044 4.62188 13.35511 1.92350 -0.007248 -0.026610 0.002098 2.17690 8.08110 5.81569 -0.007946 -0.005672 -0.008712 8.28237 7.42884 7.24068 0.030336 -0.016731 -0.007033 2.57487 14.04245 6.50135 -0.004191 -0.008104 0.026240 2.83223 1.52349 6.28106 -0.019768 -0.002838 0.004322 6.22470 -0.05330 4.14503 0.007946 0.005672 0.008712 0.11923 0.59896 2.72005 -0.030336 0.016731 0.007033 5.56937 6.50431 3.67967 0.019768 0.002838 -0.004322 5.82673 10.04095 3.45937 0.004191 0.008104 -0.026240 4.69018 11.54987 8.83323 -0.062127 -0.012834 0.005332 4.54157 4.27007 8.76507 0.005298 -0.011885 0.019948 -0.11246 12.53433 8.48455 0.023928 0.001000 0.000118 8.37373 4.04720 8.47705 0.037274 0.023600 -0.026570 7.15965 13.24520 8.34551 -0.046060 0.008393 0.003385 6.95851 2.17851 8.20466 -0.009986 -0.049655 -0.013671 8.95734 14.91155 8.38479 0.002500 -0.008527 -0.029826 9.36357 1.79122 8.64054 0.016708 -0.011028 -0.031133 3.82655 9.28961 8.46847 0.005456 0.031113 -0.008142 4.55313 6.63714 8.11727 -0.001074 -0.016870 -0.023162 2.33711 11.19626 8.31479 0.032555 -0.022710 -0.010803 2.48290 5.50942 8.16211 0.014911 0.003954 -0.002909 8.64567 13.52149 6.42049 -0.010372 0.014553 0.021700 8.63096 2.61166 6.47461 0.009899 -0.003004 0.068827 4.05803 10.81889 6.58699 -0.017514 0.017705 0.070708 4.14532 4.87224 6.45008 -0.039424 0.002712 0.054222 1.06140 8.42198 8.96661 -0.006390 0.019328 0.018762 2.41118 5.36416 -0.79237 -0.017228 -0.003829 -0.022748 7.54639 10.84761 5.82396 0.053811 0.002148 -0.001766 7.29985 5.00568 5.62387 -0.017996 0.022858 -0.007036 1.63081 14.61795 9.76678 0.013861 -0.001026 -0.000612 2.45592 1.05230 9.37607 -0.010837 0.005304 0.013569 7.20730 10.41320 8.39241 -0.024843 -0.018743 -0.018375 6.68170 5.95728 9.66106 0.023801 0.001432 -0.003746 0.83682 10.93243 6.01708 -0.013055 0.026715 0.004248 0.56626 5.18157 6.21606 0.003668 0.020964 0.000498 3.07430 8.35474 2.56291 -0.037739 -0.016923 -0.043441 3.86003 3.75773 1.19566 -0.005298 0.011885 -0.019948 3.71142 12.53353 1.12749 0.062127 0.012834 -0.005332 0.02787 3.98060 1.48367 -0.037274 -0.023600 0.026570 8.51406 11.54907 1.47618 -0.023928 -0.001000 -0.000118 1.44309 5.84929 1.75606 0.009986 0.049655 0.013671 1.24196 10.83820 1.61522 0.046060 -0.008393 -0.003385 8.63986 6.23658 1.32018 -0.016708 0.011028 0.031133 9.04609 9.17185 1.57593 -0.002500 0.008527 0.029826 3.84847 1.39066 1.84345 0.001074 0.016870 0.023162 4.57506 14.79379 1.49226 -0.005456 -0.031113 0.008142 5.91870 2.51838 1.79862 -0.014911 -0.003954 0.002909 6.06449 12.88714 1.64593 -0.032555 0.022710 0.010803 9.37248 5.41614 3.48611 -0.009899 0.003004 -0.068827 9.35776 10.56191 3.54023 0.010372 -0.014553 -0.021700 4.25628 3.15556 3.51064 0.039424 -0.002712 -0.054222 4.34357 13.26451 3.37374 0.017514 -0.017705 -0.070708 7.34020 -0.39418 0.99411 0.006390 -0.019328 -0.018762 5.99042 2.66364 10.75309 0.017228 0.003829 0.022748 1.10175 3.02212 4.33685 0.017996 -0.022858 0.007036 0.85521 13.23579 4.13677 -0.053811 -0.002148 0.001766 5.94568 6.97550 0.58466 0.010837 -0.005304 -0.013569 6.77079 9.46545 0.19394 -0.013861 0.001026 0.000612 1.71990 2.07052 0.29967 -0.023801 -0.001432 0.003746 1.19430 13.67020 1.56831 0.024843 0.018743 0.018375 7.83534 2.84623 3.74466 -0.003668 -0.020964 -0.000498 7.56478 13.15097 3.94365 0.013055 -0.026715 -0.004248 5.32730 -0.32694 7.39782 0.037739 0.016923 0.043441 0.20888 8.21067 8.49604 -0.007862 -0.022756 -0.003195 1.13717 9.39842 9.00415 0.007082 0.015550 -0.001823 1.98534 6.20321 -0.52340 0.020313 -0.017682 -0.016962 3.36594 5.56087 -0.83831 0.059250 -0.030483 -0.000224 6.80049 10.63888 5.21916 -0.047021 -0.002591 -0.049179 6.69898 5.45566 4.95830 0.009104 -0.006177 0.010720 7.35026 10.66743 6.80610 -0.018499 -0.010560 -0.003027 7.50401 5.69303 6.30957 0.012650 -0.008755 -0.011106 2.10076 15.50711 9.63643 0.010559 -0.014855 0.012645 2.67948 1.16946 8.41955 0.036972 0.001923 0.013567 0.68239 14.85186 9.55305 -0.023102 0.005684 -0.028086 1.56886 1.47322 9.41740 -0.022851 0.009421 -0.014833 7.93716 10.99318 8.69352 0.021946 -0.004650 -0.001487 7.45868 6.36036 9.21073 -0.004559 -0.016588 -0.021211 6.39592 10.90233 8.68706 0.001553 -0.000354 -0.013807 5.90620 6.43669 9.26667 -0.010259 0.000919 0.008152 0.96304 9.97258 5.84857 -0.002328 -0.006317 0.006806 0.08881 5.99243 6.53130 -0.006197 -0.007277 0.003962 1.30491 11.09083 6.87247 0.004390 0.007093 -0.007473 1.18524 4.97274 6.95524 -0.002037 -0.019343 0.005329 2.49900 7.75665 2.04894 -0.033333 -0.002583 0.072096 3.85837 7.82892 2.82327 0.050871 -0.010676 -0.010165 8.19272 -0.18287 1.46468 0.007862 0.022756 0.003195 7.26443 -1.37062 0.95657 -0.007082 -0.015550 0.001823 6.41626 1.82459 10.48413 -0.020313 0.017682 0.016962 5.03567 2.46693 10.79903 -0.059250 0.030483 0.000224 1.70262 2.57214 5.00243 -0.009104 0.006177 -0.010720 1.60111 13.44452 4.74156 0.047021 0.002591 0.049179 0.89759 2.33477 3.65115 -0.012650 0.008755 0.011106 1.05135 13.41597 3.15463 0.018499 0.010560 0.003027 5.72212 6.85834 1.54118 -0.036972 -0.001923 -0.013567 6.30084 8.57629 0.32430 -0.010559 0.014855 -0.012645 6.83274 6.55458 0.54333 0.022851 -0.009421 0.014833 7.71921 9.23154 0.40767 0.023102 -0.005684 0.028086 0.94293 1.66744 0.75000 0.004559 0.016588 0.021211 0.46444 13.09022 1.26721 -0.021946 0.004650 0.001487 2.49540 1.59111 0.69405 0.010259 -0.000919 -0.008152 2.00568 13.18107 1.27366 -0.001553 0.000354 0.013807 8.31279 2.03537 3.42943 0.006197 0.007277 -0.003962 7.43856 14.11082 4.11215 0.002328 0.006317 -0.006806 7.21636 3.05506 3.00549 0.002037 0.019343 -0.005329 7.09669 12.99257 3.08826 -0.004390 -0.007093 0.007473 5.90260 0.27115 7.91178 0.033333 0.002583 -0.072096 4.54323 0.19888 7.13745 -0.050871 0.010676 0.010165 ----------------------------------------------------------------------------------- total drift: 0.000049 0.000021 -0.000146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0805805075 eV energy without entropy= -680.0805805075 energy(sigma->0) = -680.08058051 d Force = 0.4815812E-02[ 0.308E-02, 0.655E-02] d Energy = 0.5203347E-02-0.388E-03 d Force = 0.1606166E+02[ 0.161E+02, 0.161E+02] d Ewald = 0.1606166E+02 0.429E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005203 1 .order -0.004816 -0.006552 -0.003079 (g-gl).g = 0.182E-01 g.g = 0.186E-01 gl.gl = 0.208E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho = 0.957E-03 gamma = 0.87310 trial = 0.33702 opt step = 0.63579 (harmonic = 0.63579) maximal distance =0.00848747 next E = -680.081558 (d E = -0.00618) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9765207E-03 (-0.9029757E-01) number of electron 559.9999950 magnetization augmentation part 34.7389017 magnetization free energy = -0.670449037919E+03 energy without entropy= -0.670449037919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1967800E-02 (-0.2213514E-02) number of electron 559.9999950 magnetization augmentation part 34.7382799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.0466 free energy = -0.670451005718E+03 energy without entropy= -0.670451005718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1392088E-03 (-0.5960028E-04) number of electron 559.9999950 magnetization augmentation part 34.7389880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 1.0633 1.8602 free energy = -0.670450866510E+03 energy without entropy= -0.670450866510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3026040E-04 (-0.2531745E-04) number of electron 559.9999950 magnetization augmentation part 34.7389880 magnetization free energy = -0.670450836249E+03 energy without entropy= -0.670450836249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8463 2 -39.1216 3 -38.3430 4 -38.5440 5 -38.8463 6 -39.1216 7 -38.5440 8 -38.3430 9 -42.3892 10 -42.6681 11 -43.5135 12 -43.2647 13 -43.4940 14 -43.4940 15 -43.2647 16 -43.5135 17 -97.7991 18 -98.3673 19 -98.3344 20 -98.8213 21 -98.3673 22 -97.7991 23 -98.8213 24 -98.3344 25 -97.2214 26 -97.2317 27 -97.3419 28 -96.8502 29 -97.2214 30 -97.2317 31 -96.8502 32 -97.3419 33 -77.6572 34 -78.6423 35 -77.7149 36 -77.9662 37 -77.1441 38 -78.0643 39 -77.3365 40 -77.7323 41 -78.1406 42 -78.5479 43 -78.3931 44 -78.4527 45 -77.5919 46 -78.1801 47 -77.7467 48 -78.1438 49 -79.3987 50 -80.0291 51 -78.3660 52 -78.8552 53 -78.3701 54 -78.0937 55 -78.0165 56 -79.1056 57 -78.6176 58 -78.7525 59 -77.7298 60 -78.6423 61 -77.6572 62 -77.9662 63 -77.7149 64 -78.0643 65 -77.1441 66 -77.7323 67 -77.3365 68 -78.5479 69 -78.1406 70 -78.4527 71 -78.3931 72 -78.1801 73 -77.5919 74 -78.1438 75 -77.7467 76 -79.3987 77 -80.0291 78 -78.8552 79 -78.3660 80 -78.0937 81 -78.3701 82 -79.1056 83 -78.0165 84 -78.7525 85 -78.6176 86 -77.7298 87 -42.4932 88 -43.0418 89 -43.6527 90 -43.7153 91 -42.2283 92 -41.9843 93 -41.2496 94 -42.3407 95 -41.2403 96 -41.5742 97 -41.6957 98 -41.7352 99 -41.8077 100 -42.5804 101 -41.3149 102 -42.3981 103 -42.2903 104 -42.1672 105 -42.0627 106 -42.2407 107 -41.6822 108 -41.5864 109 -42.4932 110 -43.0418 111 -43.6528 112 -43.7153 113 -41.9842 114 -42.2283 115 -42.3407 116 -41.2495 117 -41.5742 118 -41.2403 119 -41.7351 120 -41.6957 121 -42.5804 122 -41.8077 123 -42.3981 124 -41.3150 125 -42.1673 126 -42.2904 127 -42.2407 128 -42.0626 129 -41.6821 130 -41.5864 E-fermi : -3.4551 XC(G=0): -4.1597 alpha+bet : -3.3226 Fermi energy: -3.4550807474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8513 2.00000 2 -31.8513 2.00000 3 -31.5708 2.00000 4 -31.5708 2.00000 5 -31.2829 2.00000 6 -31.2798 2.00000 7 -31.0697 2.00000 8 -31.0674 2.00000 9 -27.2338 2.00000 10 -27.2337 2.00000 11 -26.7649 2.00000 12 -26.7630 2.00000 13 -26.7070 2.00000 14 -26.7068 2.00000 15 -26.2257 2.00000 16 -26.2239 2.00000 17 -24.7097 2.00000 18 -24.7097 2.00000 19 -23.9881 2.00000 20 -23.9881 2.00000 21 -23.7810 2.00000 22 -23.7809 2.00000 23 -23.6007 2.00000 24 -23.4892 2.00000 25 -23.4366 2.00000 26 -23.3759 2.00000 27 -23.3657 2.00000 28 -23.3287 2.00000 29 -23.2586 2.00000 30 -23.2455 2.00000 31 -23.1331 2.00000 32 -23.1325 2.00000 33 -23.1025 2.00000 34 -23.0942 2.00000 35 -23.0248 2.00000 36 -23.0175 2.00000 37 -22.8050 2.00000 38 -22.8009 2.00000 39 -22.7370 2.00000 40 -22.7359 2.00000 41 -22.6664 2.00000 42 -22.6636 2.00000 43 -22.6502 2.00000 44 -22.6460 2.00000 45 -22.5959 2.00000 46 -22.5858 2.00000 47 -22.5572 2.00000 48 -22.5553 2.00000 49 -22.5133 2.00000 50 -22.5051 2.00000 51 -22.4275 2.00000 52 -22.4274 2.00000 53 -22.3873 2.00000 54 -22.3788 2.00000 55 -22.2360 2.00000 56 -22.2352 2.00000 57 -22.0947 2.00000 58 -22.0938 2.00000 59 -22.0061 2.00000 60 -22.0031 2.00000 61 -21.9387 2.00000 62 -21.9365 2.00000 63 -17.0480 2.00000 64 -17.0478 2.00000 65 -16.8893 2.00000 66 -16.8875 2.00000 67 -16.8405 2.00000 68 -16.8397 2.00000 69 -16.5125 2.00000 70 -16.5112 2.00000 71 -15.4258 2.00000 72 -15.4242 2.00000 73 -15.3392 2.00000 74 -15.3389 2.00000 75 -15.2979 2.00000 76 -15.2974 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-10.3626 2.00000 126 -10.3624 2.00000 127 -10.3067 2.00000 128 -10.2970 2.00000 129 -10.2347 2.00000 130 -10.2228 2.00000 131 -10.1172 2.00000 132 -9.9954 2.00000 133 -9.9339 2.00000 134 -9.9259 2.00000 135 -9.9133 2.00000 136 -9.8503 2.00000 137 -9.8438 2.00000 138 -9.7916 2.00000 139 -9.7155 2.00000 140 -9.5894 2.00000 141 -9.4124 2.00000 142 -9.4041 2.00000 143 -9.3596 2.00000 144 -9.3464 2.00000 145 -9.2890 2.00000 146 -9.2885 2.00000 147 -9.2484 2.00000 148 -9.2351 2.00000 149 -8.9795 2.00000 150 -8.8512 2.00000 151 -8.8504 2.00000 152 -8.8446 2.00000 153 -8.8181 2.00000 154 -8.7382 2.00000 155 -8.7185 2.00000 156 -8.6072 2.00000 157 -8.6010 2.00000 158 -8.4202 2.00000 159 -8.3339 2.00000 160 -8.2057 2.00000 161 -8.1920 2.00000 162 -8.1662 2.00000 163 -8.1100 2.00000 164 -7.9114 2.00000 165 -7.8797 2.00000 166 -7.8578 2.00000 167 -7.5652 2.00000 168 -7.5406 2.00000 169 -7.2811 2.00000 170 -7.2777 2.00000 171 -7.2098 2.00000 172 -7.2084 2.00000 173 -7.1811 2.00000 174 -7.1550 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0.367E+01 0.135E+01 0.674E+01 0.226E-03 0.838E-04 -.658E-03 -.329E+02 -.318E+02 -.145E+03 0.380E+02 0.366E+02 0.150E+03 -.506E+01 -.488E+01 -.437E+01 -.284E-03 -.910E-04 0.130E-03 0.609E+02 -.324E+02 -.614E+02 -.675E+02 0.365E+02 0.592E+02 0.660E+01 -.409E+01 0.223E+01 0.118E-03 0.446E-03 0.469E-03 ----------------------------------------------------------------------------------------------- 0.459E-04 0.102E-04 -.164E-03 0.369E-12 -.526E-12 -.169E-11 -.355E-14 -.266E-13 -.338E-13 -.556E-07 0.154E-05 0.802E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42303 7.98078 3.92495 -0.004437 0.008081 -0.002343 5.43482 8.41261 6.20784 0.015201 0.010623 -0.000096 5.60467 13.24071 6.14792 -0.015564 0.018734 -0.001870 5.71316 2.61059 5.73162 -0.010357 -0.002148 -0.000013 -0.02143 0.04702 6.03577 0.004437 -0.008081 0.002343 2.96678 -0.38481 3.75288 -0.015201 -0.010623 0.000096 2.68844 5.41721 4.22911 0.010357 0.002148 0.000013 2.79693 10.84269 3.81280 0.015564 -0.018734 0.001870 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.93634 4.04461 0.73548 -0.022003 0.008796 0.002341 1.79165 13.08635 8.51313 0.001922 -0.013265 0.009547 5.68016 0.35119 1.86254 -0.010637 -0.006241 0.006935 2.72145 7.67661 8.09819 0.010637 0.006241 -0.006935 6.60995 10.99705 1.44759 -0.001922 0.013265 -0.009547 6.46527 3.98319 9.22525 0.022003 -0.008796 -0.002341 8.51197 13.56922 7.92993 0.081772 0.047883 -0.004382 8.39937 2.63239 7.95567 -0.034418 0.058752 0.080182 3.77956 10.72911 8.03848 -0.021549 -0.032867 -0.084111 3.93304 5.26672 7.83805 -0.063426 -0.032292 -0.133023 0.00223 5.39541 2.00506 0.034418 -0.058752 -0.080182 -0.11037 10.51418 2.03080 -0.081772 -0.047883 0.004382 4.46857 2.76108 2.12267 0.063426 0.032292 0.133023 4.62204 13.35429 1.92225 0.021549 0.032867 0.084111 2.17550 8.08197 5.81624 -0.007267 -0.005155 -0.010805 8.28382 7.42745 7.24136 0.027089 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0.002436 0.023547 0.94257 1.66711 0.75194 0.036224 0.033525 0.003453 0.46550 13.09191 1.26773 -0.046836 -0.005553 -0.002244 2.49557 1.59131 0.69433 0.006586 -0.003025 -0.010485 2.00563 13.17892 1.27379 -0.005841 0.014364 0.023131 8.31246 2.03547 3.42879 0.009847 0.002633 -0.006027 7.43882 14.11109 4.11212 0.006618 -0.030208 -0.013392 7.21702 3.05611 3.00520 0.000514 0.019101 -0.007088 7.09646 12.99194 3.08781 0.014361 0.000330 0.044231 5.90398 0.27275 7.91106 0.048982 0.009750 -0.058985 4.54308 0.19993 7.14144 -0.041411 -0.003618 0.008055 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000012 -0.000156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0822276395 eV energy without entropy= -680.0822276395 energy(sigma->0) = -680.08222764 d Force = 0.1381575E-02[ 0.334E-04, 0.273E-02] d Energy = 0.1647132E-02-0.266E-03 d Force = 0.1425028E+02[ 0.143E+02, 0.142E+02] d Ewald = 0.1425028E+02-0.965E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3245089E-02 (-0.9666176E-01) number of electron 559.9999949 magnetization augmentation part 34.7403105 magnetization free energy = -0.670454111599E+03 energy without entropy= -0.670454111599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1992481E-02 (-0.2279574E-02) number of electron 559.9999949 magnetization augmentation part 34.7390577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 0.9893 free energy = -0.670456104079E+03 energy without entropy= -0.670456104079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1338319E-03 (-0.6024004E-04) number of electron 559.9999949 magnetization augmentation part 34.7399667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 1.0408 1.8844 free energy = -0.670455970248E+03 energy without entropy= -0.670455970248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2895346E-04 (-0.3999984E-04) number of electron 559.9999949 magnetization augmentation part 34.7399667 magnetization free energy = -0.670455941294E+03 energy without entropy= -0.670455941294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8483 2 -39.1255 3 -38.3454 4 -38.5489 5 -38.8483 6 -39.1255 7 -38.5489 8 -38.3454 9 -42.3878 10 -42.6713 11 -43.5126 12 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-41.2383 96 -41.5753 97 -41.6839 98 -41.7305 99 -41.8040 100 -42.5831 101 -41.3211 102 -42.3964 103 -42.2856 104 -42.1693 105 -42.0627 106 -42.2443 107 -41.6938 108 -41.5817 109 -42.4895 110 -43.0380 111 -43.6575 112 -43.7070 113 -41.9912 114 -42.2090 115 -42.3452 116 -41.2453 117 -41.5753 118 -41.2383 119 -41.7305 120 -41.6838 121 -42.5831 122 -41.8040 123 -42.3964 124 -41.3211 125 -42.1693 126 -42.2857 127 -42.2442 128 -42.0627 129 -41.6937 130 -41.5817 E-fermi : -3.4601 XC(G=0): -4.1678 alpha+bet : -3.3226 Fermi energy: -3.4600601960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8550 2.00000 2 -31.8550 2.00000 3 -31.5728 2.00000 4 -31.5728 2.00000 5 -31.2875 2.00000 6 -31.2845 2.00000 7 -31.0720 2.00000 8 -31.0697 2.00000 9 -27.2399 2.00000 10 -27.2398 2.00000 11 -26.7655 2.00000 12 -26.7637 2.00000 13 -26.7130 2.00000 14 -26.7128 2.00000 15 -26.2286 2.00000 16 -26.2268 2.00000 17 -24.7083 2.00000 18 -24.7083 2.00000 19 -23.9841 2.00000 20 -23.9841 2.00000 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0.005388 0.005990 0.006692 7.72081 9.23097 0.41114 -0.027962 0.007670 0.015179 0.94267 1.66721 0.75390 0.026583 0.026863 0.008856 0.46596 13.09350 1.26822 -0.024713 0.017182 0.012375 2.49582 1.59146 0.69448 -0.004847 0.000981 -0.014438 2.00551 13.17698 1.27420 0.013605 0.011524 0.022665 8.31225 2.03561 3.42809 0.013433 -0.004281 -0.009416 7.43916 14.11098 4.11191 0.008673 -0.049212 -0.017787 7.21768 3.05739 3.00484 0.003499 0.016348 -0.005945 7.09640 12.99132 3.08791 0.012753 0.000956 0.041076 5.90595 0.27446 7.90961 0.074006 0.032635 -0.034801 4.54242 0.20092 7.14548 -0.013157 -0.025179 0.013340 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000006 -0.000166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0864505701 eV energy without entropy= -680.0864505701 energy(sigma->0) = -680.08645057 d Force = 0.3926876E-02[ 0.276E-02, 0.509E-02] d Energy = 0.4222931E-02-0.296E-03 d Force = 0.1438492E+02[ 0.144E+02, 0.144E+02] d Ewald = 0.1438493E+02-0.605E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004223 1 .order -0.003927 -0.005089 -0.002765 (g-gl).g = 0.214E-01 g.g = 0.197E-01 gl.gl = 0.186E-01 g(Force) = 0.197E-01 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 1.14937 trial = 0.25689 opt step = 0.56252 (harmonic = 0.56252) maximal distance =0.00884957 next E = -680.087799 (d E = -0.00557) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7222447E-03 (-0.1371662E+00) number of electron 559.9999949 magnetization augmentation part 34.7416178 magnetization free energy = -0.670456692492E+03 energy without entropy= -0.670456692492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2837342E-02 (-0.3267726E-02) number of electron 559.9999949 magnetization augmentation part 34.7401075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 0.9959 free energy = -0.670459529835E+03 energy without entropy= -0.670459529835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2136097E-03 (-0.8373824E-04) number of electron 559.9999949 magnetization augmentation part 34.7411058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 1.0363 1.9105 free energy = -0.670459316225E+03 energy without entropy= -0.670459316225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4645653E-04 (-0.5895037E-04) number of electron 559.9999949 magnetization augmentation part 34.7411058 magnetization free energy = -0.670459269768E+03 energy without entropy= -0.670459269768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8516 2 -39.1308 3 -38.3488 4 -38.5571 5 -38.8516 6 -39.1308 7 -38.5571 8 -38.3488 9 -42.3875 10 -42.6764 11 -43.5119 12 -43.2637 13 -43.4967 14 -43.4967 15 -43.2637 16 -43.5119 17 -97.8052 18 -98.3661 19 -98.3199 20 -98.8225 21 -98.3661 22 -97.8052 23 -98.8225 24 -98.3199 25 -97.2327 26 -97.2385 27 -97.3480 28 -96.8555 29 -97.2327 30 -97.2385 31 -96.8555 32 -97.3480 33 -77.6316 34 -78.6178 35 -77.7231 36 -77.9719 37 -77.1254 38 -78.0675 39 -77.3537 40 -77.7305 41 -78.1262 42 -78.5476 43 -78.3850 44 -78.4529 45 -77.6066 46 -78.1710 47 -77.7574 48 -78.1833 49 -79.3917 50 -80.0309 51 -78.3614 52 -78.8629 53 -78.3651 54 -78.0925 55 -78.0250 56 -79.1071 57 -78.6188 58 -78.7591 59 -77.7386 60 -78.6178 61 -77.6316 62 -77.9719 63 -77.7231 64 -78.0675 65 -77.1254 66 -77.7305 67 -77.3537 68 -78.5476 69 -78.1262 70 -78.4529 71 -78.3850 72 -78.1710 73 -77.6066 74 -78.1833 75 -77.7574 76 -79.3917 77 -80.0309 78 -78.8629 79 -78.3614 80 -78.0925 81 -78.3651 82 -79.1071 83 -78.0250 84 -78.7591 85 -78.6188 86 -77.7386 87 -42.4853 88 -43.0337 89 -43.6624 90 -43.6967 91 -42.1868 92 -42.0011 93 -41.2409 94 -42.3519 95 -41.2367 96 -41.5763 97 -41.6708 98 -41.7245 99 -41.7981 100 -42.5859 101 -41.3268 102 -42.3940 103 -42.2814 104 -42.1729 105 -42.0638 106 -42.2497 107 -41.7077 108 -41.5760 109 -42.4853 110 -43.0337 111 -43.6624 112 -43.6967 113 -42.0010 114 -42.1868 115 -42.3520 116 -41.2408 117 -41.5763 118 -41.2367 119 -41.7244 120 -41.6708 121 -42.5859 122 -41.7981 123 -42.3939 124 -41.3268 125 -42.1729 126 -42.2814 127 -42.2497 128 -42.0637 129 -41.7076 130 -41.5760 E-fermi : -3.3434 XC(G=0): -4.1730 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-.177E-03 -.639E-12 0.711E-14 0.566E-11 0.533E-14 0.711E-14 -.382E-13 -.456E-07 0.115E-05 0.816E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42486 7.98329 3.92637 -0.004724 -0.002432 -0.001742 5.43714 8.41390 6.20814 0.015294 0.016629 0.004915 5.60422 13.24499 6.14930 -0.011861 0.011912 0.000300 5.71161 2.60732 5.73200 -0.001909 -0.004508 0.005029 -0.02325 0.04451 6.03436 0.004724 0.002432 0.001742 2.96446 -0.38610 3.75258 -0.015294 -0.016629 -0.004915 2.68999 5.42048 4.22873 0.001909 0.004508 -0.005029 2.79738 10.83841 3.81142 0.011861 -0.011912 -0.000300 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.93724 4.04311 0.73220 -0.017552 0.007166 0.016755 1.79035 13.08548 8.51496 0.031748 -0.030314 0.010861 5.67953 0.35188 1.86375 -0.014560 -0.035440 -0.016549 2.72207 7.67592 8.09697 0.014560 0.035440 0.016549 6.61125 10.99792 1.44577 -0.031748 0.030314 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0.010841 0.001809 0.037162 5.90830 0.27649 7.90789 0.103609 0.059825 -0.006169 4.54163 0.20210 7.15029 0.020912 -0.050737 0.019622 ----------------------------------------------------------------------------------- total drift: 0.000048 -0.000001 -0.000169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0887244245 eV energy without entropy= -680.0887244245 energy(sigma->0) = -680.08872442 d Force = 0.1800726E-02[ 0.312E-03, 0.329E-02] d Energy = 0.2273854E-02-0.473E-03 d Force = 0.1714666E+02[ 0.172E+02, 0.171E+02] d Ewald = 0.1714666E+02 0.671E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4147763E-02 (-0.1055650E+00) number of electron 559.9999947 magnetization augmentation part 34.7430153 magnetization free energy = -0.670463463988E+03 energy without entropy= -0.670463463988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2137042E-02 (-0.2503946E-02) number of electron 559.9999947 magnetization augmentation part 34.7430645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 free energy = -0.670465601030E+03 energy without entropy= -0.670465601030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1201279E-03 (-0.6329406E-04) number of electron 559.9999947 magnetization augmentation part 34.7429878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 1.0100 1.5939 free energy = -0.670465480902E+03 energy without entropy= -0.670465480902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2139706E-04 (-0.4692211E-04) number of electron 559.9999947 magnetization augmentation part 34.7429878 magnetization free energy = -0.670465459505E+03 energy without entropy= -0.670465459505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8520 2 -39.1326 3 -38.3513 4 -38.5589 5 -38.8520 6 -39.1326 7 -38.5589 8 -38.3513 9 -42.3902 10 -42.6812 11 -43.5152 12 -43.2628 13 -43.4980 14 -43.4980 15 -43.2628 16 -43.5152 17 -97.8072 18 -98.3662 19 -98.3221 20 -98.8241 21 -98.3661 22 -97.8072 23 -98.8241 24 -98.3221 25 -97.2339 26 -97.2410 27 -97.3471 28 -96.8524 29 -97.2339 30 -97.2410 31 -96.8524 32 -97.3471 33 -77.6252 34 -78.6202 35 -77.7221 36 -77.9778 37 -77.1341 38 -78.0667 39 -77.3547 40 -77.7328 41 -78.1290 42 -78.5432 43 -78.3846 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----------------------------------------------------------------------------------------------- 0.468E-04 -.984E-05 -.183E-03 0.142E-13 -.163E-12 0.249E-11 -.977E-14 0.684E-13 -.124E-13 0.472E-06 0.141E-05 0.105E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42562 7.98440 3.92699 -0.004925 -0.004095 -0.002365 5.43835 8.41466 6.20833 0.013005 0.018012 0.004690 5.60388 13.24705 6.14993 -0.012021 0.010573 -0.000781 5.71089 2.60579 5.73223 -0.001542 -0.001114 0.005114 -0.02402 0.04340 6.03374 0.004925 0.004095 0.002365 2.96325 -0.38686 3.75239 -0.013005 -0.018012 -0.004690 2.69071 5.42201 4.22850 0.001542 0.001114 -0.005114 2.79772 10.83635 3.81079 0.012021 -0.010573 0.000781 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93744 4.04252 0.73092 -0.020937 0.008827 0.019769 1.79012 13.08475 8.51590 0.038160 -0.026143 0.012569 5.67908 0.35180 1.86411 -0.012753 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0.027057 3.86039 7.82529 2.80623 0.012834 0.024633 -0.006825 8.19110 -0.18186 1.46186 -0.011213 0.013306 -0.006761 7.26378 -1.37362 0.95868 -0.012048 -0.010109 0.005147 6.40916 1.83018 10.49760 -0.028053 0.008450 0.011846 5.02582 2.48030 10.79546 0.005213 0.027905 -0.000979 1.70378 2.57270 5.00176 0.004632 -0.012757 0.007303 1.60739 13.44032 4.74902 -0.055817 -0.026839 -0.020174 0.89775 2.33729 3.65039 -0.011214 -0.001512 0.007518 1.05513 13.41751 3.16038 0.005249 -0.010628 0.050973 5.70856 6.85651 1.53380 -0.024971 0.007927 -0.027086 6.29958 8.57830 0.32282 0.015805 0.027062 -0.017094 6.83564 6.55400 0.55543 0.008314 0.009946 0.002495 7.72185 9.23055 0.41526 -0.048898 0.002991 0.006453 0.94306 1.66761 0.75833 -0.007473 0.003312 0.028836 0.46698 13.09746 1.26962 -0.001613 0.043512 0.030572 2.49616 1.59185 0.69459 -0.016010 -0.001741 -0.014252 2.00565 13.17286 1.27535 0.040232 0.010355 0.023109 8.31201 2.03576 3.42640 0.010767 -0.002286 -0.009805 7.44002 14.10993 4.11121 0.005978 -0.035709 -0.017731 7.21921 3.06032 3.00398 0.007009 0.011976 -0.004783 7.09640 12.98999 3.08856 -0.002518 -0.001281 0.011540 5.91141 0.27884 7.90640 0.073815 0.035579 -0.027057 4.54121 0.20251 7.15449 -0.012834 -0.024633 0.006825 ----------------------------------------------------------------------------------- total drift: 0.000047 -0.000008 -0.000172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0941705386 eV energy without entropy= -680.0941705386 energy(sigma->0) = -680.09417054 d Force = 0.5002506E-02[ 0.428E-02, 0.573E-02] d Energy = 0.5446114E-02-0.444E-03 d Force = 0.1765113E+02[ 0.177E+02, 0.176E+02] d Ewald = 0.1765113E+02 0.276E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005446 1 .order -0.005003 -0.005727 -0.004278 (g-gl).g = 0.213E-01 g.g = 0.234E-01 gl.gl = 0.197E-01 g(Force) = 0.234E-01 g(Stress)= 0.000E+00 ortho = 0.102E-02 gamma = 1.08440 trial = 0.23349 opt step = 0.92280 (harmonic = 0.92280) maximal distance =0.01661631 next E = -680.100041 (d E = -0.01132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7740425E-02 (-0.9170758E+00) number of electron 559.9999943 magnetization augmentation part 34.7474460 magnetization free energy = -0.670457740476E+03 energy without entropy= -0.670457740476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1850905E-01 (-0.2153320E-01) number of electron 559.9999943 magnetization augmentation part 34.7489173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 0.8824 free energy = -0.670476249528E+03 energy without entropy= -0.670476249528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1072371E-02 (-0.5386776E-03) number of electron 559.9999943 magnetization augmentation part 34.7479291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 1.0172 1.6236 free energy = -0.670475177157E+03 energy without entropy= -0.670475177157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3166453E-03 (-0.3992891E-03) number of electron 559.9999943 magnetization augmentation part 34.7475774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 2.0220 0.9318 0.9318 free energy = -0.670474860512E+03 energy without entropy= -0.670474860512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5034439E-05 (-0.6996782E-04) number of electron 559.9999943 magnetization augmentation part 34.7475774 magnetization free energy = -0.670474855477E+03 energy without entropy= -0.670474855477E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8497 2 -39.1350 3 -38.3578 4 -38.5568 5 -38.8497 6 -39.1350 7 -38.5568 8 -38.3578 9 -42.3977 10 -42.6923 11 -43.5265 12 -43.2597 13 -43.5022 14 -43.5022 15 -43.2597 16 -43.5265 17 -97.8133 18 -98.3646 19 -98.3209 20 -98.8240 21 -98.3646 22 -97.8133 23 -98.8240 24 -98.3209 25 -97.2353 26 -97.2461 27 -97.3424 28 -96.8387 29 -97.2353 30 -97.2461 31 -96.8387 32 -97.3424 33 -77.6093 34 -78.6323 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-.635E+02 -.687E+02 0.364E+02 0.614E+02 0.673E+01 -.409E+01 0.210E+01 0.684E-04 0.436E-03 -.265E-03 ----------------------------------------------------------------------------------------------- 0.358E-04 -.331E-04 -.191E-03 -.426E-13 -.426E-12 0.693E-11 -.169E-13 -.675E-13 0.115E-13 0.151E-05 0.214E-05 0.236E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42789 7.98766 3.92881 -0.006381 -0.011394 -0.002602 5.44194 8.41692 6.20890 0.017354 0.024028 0.003779 5.60289 13.25314 6.15178 -0.010902 0.007656 -0.004907 5.70877 2.60128 5.73290 0.002234 0.007995 0.004931 -0.02629 0.04014 6.03191 0.006381 0.011394 0.002602 2.95966 -0.38912 3.75183 -0.017354 -0.024028 -0.003779 2.69283 5.42652 4.22783 -0.002234 -0.007995 -0.004931 2.79871 10.83026 3.80895 0.010902 -0.007656 0.004907 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93806 4.04078 0.72712 -0.030241 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0.027315 8.31200 2.03573 3.42390 -0.009748 0.028245 0.001429 7.44138 14.10722 4.10985 -0.009936 0.074439 -0.001467 7.22137 3.06447 3.00276 0.007474 0.008925 -0.003223 7.09660 12.98824 3.09010 -0.042911 -0.010338 -0.064374 5.92059 0.28580 7.90199 -0.014641 -0.034020 -0.088182 4.53997 0.20370 7.16691 -0.113034 0.053299 -0.029415 ----------------------------------------------------------------------------------- total drift: 0.000037 -0.000031 -0.000168 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1013670149 eV energy without entropy= -680.1013670149 energy(sigma->0) = -680.10136701 d Force = 0.6648500E-02[ 0.668E-03, 0.126E-01] d Energy = 0.7196476E-02-0.548E-03 d Force = 0.5229239E+02[ 0.524E+02, 0.522E+02] d Ewald = 0.5229238E+02 0.409E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2857368E-02 (-0.7756497E-01) number of electron 559.9999940 magnetization augmentation part 34.7459113 magnetization free energy = -0.670477717880E+03 energy without entropy= -0.670477717880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1618993E-02 (-0.1822946E-02) number of electron 559.9999940 magnetization augmentation part 34.7469279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 0.9121 free energy = -0.670479336872E+03 energy without entropy= -0.670479336872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6833346E-04 (-0.4377323E-04) number of electron 559.9999940 magnetization augmentation part 34.7469279 magnetization free energy = -0.670479268539E+03 energy without entropy= -0.670479268539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251778 Edisp (eV): -9.62597 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 104429.69043103774.85509************ -571.71585 206.43116 731.10662 Hartree113433.93474113061.03983************ -291.30752 13.79414 421.52624 E(xc) -2505.55800 -2507.79839 -2507.92700 -0.76022 0.32924 3.02140 Local ************************212201.65783 806.91440 -172.90278 -1052.71577 n-local -670.68906 -675.90821 -677.51955 -4.09423 5.73612 -2.39365 augment 150.57645 157.95528 166.18117 3.25740 -3.96670 -5.50193 Kinetic 10130.06919 10256.69807 10323.13140 60.07965 -48.95688 -96.49108 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12740 -10.36055 -7.92530 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-0.010095 -0.031104 -0.012184 1.05873 13.41847 3.16812 0.024409 -0.007223 0.009829 5.69512 6.85526 1.52559 -0.017216 0.000894 0.021178 6.29945 8.58240 0.32055 -0.020697 -0.086844 -0.002247 6.83850 6.55392 0.56645 0.034379 0.002847 0.002722 7.72210 9.23000 0.42252 0.012376 -0.035370 0.013579 0.94368 1.66852 0.76669 -0.053682 -0.032351 0.059079 0.46874 13.10552 1.27289 -0.021992 0.033080 0.027683 2.49625 1.59254 0.69433 -0.004084 -0.029120 0.004369 2.00701 13.16606 1.27798 0.041008 0.020947 0.027913 8.31194 2.03587 3.42320 -0.012033 0.031282 0.002637 7.44171 14.10684 4.10945 -0.009162 0.071051 -0.000394 7.22203 3.06570 3.00239 0.007159 0.006955 -0.001975 7.09643 12.98769 3.09020 -0.038206 -0.010013 -0.056110 5.92312 0.28759 7.90026 -0.004661 -0.014378 -0.073071 4.53902 0.20433 7.17028 -0.091126 0.044735 -0.024053 ----------------------------------------------------------------------------------- total drift: 0.000031 -0.000037 -0.000169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1052374643 eV energy without entropy= -680.1052374643 energy(sigma->0) = -680.10523746 d Force = 0.3831265E-02[ 0.339E-02, 0.427E-02] d Energy = 0.3870449E-02-0.392E-04 d Force = 0.1891335E+02[ 0.189E+02, 0.189E+02] d Ewald = 0.1891335E+02-0.394E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003870 1 .order -0.003831 -0.004274 -0.003388 (g-gl).g = 0.416E-01 g.g = 0.370E-01 gl.gl = 0.234E-01 g(Force) = 0.370E-01 g(Stress)= 0.000E+00 ortho = 0.969E-03 gamma = 1.77493 trial = 0.11033 opt step = 0.44130 (harmonic = 0.53235) maximal distance =0.01347788 next E = -680.111679 (d E = -0.01031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4313239E-02 (-0.6957051E+00) number of electron 559.9999935 magnetization augmentation part 34.7410609 magnetization free energy = -0.670475023634E+03 energy without entropy= -0.670475023634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1368762E-01 (-0.1578471E-01) number of electron 559.9999935 magnetization augmentation part 34.7446262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.670488711250E+03 energy without entropy= -0.670488711250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6635062E-03 (-0.4196933E-03) number of electron 559.9999935 magnetization augmentation part 34.7430914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 1.0399 1.7252 free energy = -0.670488047744E+03 energy without entropy= -0.670488047744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1887938E-03 (-0.3168598E-03) number of electron 559.9999935 magnetization augmentation part 34.7414954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 2.0737 0.9157 0.9157 free energy = -0.670487858950E+03 energy without entropy= -0.670487858950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1382927E-04 (-0.5809059E-04) number of electron 559.9999935 magnetization augmentation part 34.7414954 magnetization free energy = -0.670487845121E+03 energy without entropy= -0.670487845121E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43032 7.99112 3.93083 -0.009933 -0.018846 -0.004148 5.44639 8.41999 6.20962 0.013049 0.026739 0.001741 5.60153 13.26022 6.15377 -0.004403 0.007649 -0.010178 5.70640 2.59633 5.73376 0.005122 0.017463 0.003479 -0.02872 0.03668 6.02989 0.009933 0.018846 0.004148 2.95521 -0.39219 3.75111 -0.013049 -0.026739 -0.001741 2.69520 5.43147 4.22696 -0.005122 -0.017463 -0.003479 2.80007 10.82318 3.80695 0.004403 -0.007649 0.010178 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.93811 4.03914 0.72348 -0.049382 0.023713 0.032380 1.78991 13.07978 8.52222 0.060379 -0.002605 0.019328 5.67622 0.35016 1.86576 0.019203 -0.040654 -0.029548 2.72538 7.67764 8.09496 -0.019203 0.040654 0.029548 6.61169 11.00362 1.43851 -0.060379 0.002605 -0.019328 6.46349 3.98866 9.23725 0.049382 -0.023713 -0.032380 8.51265 13.56456 7.93354 0.026386 -0.006862 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-0.004575 ----------------------------------------------------------------------------------- total drift: 0.000015 -0.000052 -0.000177 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1121999260 eV energy without entropy= -680.1121999260 energy(sigma->0) = -680.11219993 d Force = 0.6940693E-02[ 0.372E-02, 0.102E-01] d Energy = 0.6962462E-02-0.218E-04 d Force = 0.5688112E+02[ 0.570E+02, 0.568E+02] d Ewald = 0.5688113E+02-0.895E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5759554E-01 (-0.2795134E+01) number of electron 559.9999955 magnetization augmentation part 34.7316026 magnetization free energy = -0.670430263414E+03 energy without entropy= -0.670430263414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5740268E-01 (-0.6509156E-01) number of electron 559.9999955 magnetization augmentation part 34.7401839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 free energy = -0.670487666093E+03 energy without entropy= -0.670487666093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2937859E-02 (-0.1607241E-02) number of electron 559.9999955 magnetization augmentation part 34.7353953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.0355 1.7282 free energy = -0.670484728234E+03 energy without entropy= -0.670484728234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9241881E-03 (-0.1341389E-02) number of electron 559.9999955 magnetization augmentation part 34.7309185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.0229 0.9235 0.9235 free energy = -0.670483804046E+03 energy without entropy= -0.670483804046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1080105E-03 (-0.2505626E-03) number of electron 559.9999955 magnetization augmentation part 34.7320345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.4447 1.0002 1.0002 0.8343 free energy = -0.670483696036E+03 energy without entropy= -0.670483696036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5864490E-04 (-0.6270180E-04) number of electron 559.9999955 magnetization augmentation part 34.7320345 magnetization free energy = -0.670483754681E+03 energy without entropy= -0.670483754681E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8565 2 -39.1483 3 -38.3759 4 -38.5553 5 -38.8565 6 -39.1483 7 -38.5553 8 -38.3759 9 -42.4119 10 -42.7168 11 -43.5410 12 -43.2588 13 -43.4981 14 -43.4981 15 -43.2588 16 -43.5410 17 -97.8230 18 -98.3639 19 -98.3558 20 -98.8225 21 -98.3639 22 -97.8230 23 -98.8225 24 -98.3558 25 -97.2378 26 -97.2740 27 -97.3407 28 -96.8345 29 -97.2378 30 -97.2740 31 -96.8345 32 -97.3407 33 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-.308E+02 -.662E+02 -.691E+02 0.346E+02 0.643E+02 0.672E+01 -.388E+01 0.189E+01 0.606E-03 0.691E-03 0.246E-03 ----------------------------------------------------------------------------------------------- 0.160E-04 -.327E-04 -.240E-03 -.114E-12 -.639E-12 -.188E-11 -.213E-13 0.284E-13 -.244E-13 -.610E-06 -.137E-05 0.518E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43398 7.99632 3.93386 -0.009452 -0.029604 -0.004254 5.45306 8.42461 6.21070 0.005692 0.031300 -0.000322 5.59949 13.27083 6.15676 0.005845 0.003715 -0.018903 5.70285 2.58891 5.73506 0.007563 0.024026 0.001561 -0.03238 0.03148 6.02686 0.009452 0.029604 0.004254 2.94854 -0.39681 3.75003 -0.005692 -0.031300 0.000322 2.69875 5.43889 4.22566 -0.007563 -0.024026 -0.001561 2.80212 10.81257 3.80396 -0.005845 -0.003715 0.018903 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.93818 4.03668 0.71801 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-0.041029 0.050156 0.038748 8.31146 2.03713 3.41688 -0.038079 0.063502 0.014369 7.44470 14.10348 4.10590 -0.002469 0.043361 0.009462 7.22792 3.07674 2.99910 0.008836 -0.011284 0.013289 7.09488 12.98273 3.09106 0.003190 -0.007912 0.012507 5.94590 0.30374 7.88476 0.078414 0.147427 0.048019 4.53044 0.20994 7.20060 0.143863 -0.048587 0.030991 ----------------------------------------------------------------------------------- total drift: 0.000015 -0.000034 -0.000188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1049455944 eV energy without entropy= -680.1049455944 energy(sigma->0) = -680.10494559 d Force =-0.7831660E-02[-0.231E-01, 0.743E-02] d Energy =-0.7254332E-02-0.577E-03 d Force = 0.1143964E+03[ 0.115E+03, 0.114E+03] d Ewald = 0.1143966E+03-0.180E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2405241E-01 (-0.1597789E+01) number of electron 559.9999936 magnetization augmentation part 34.7432453 magnetization free energy = -0.670459643624E+03 energy without entropy= -0.670459643624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3219495E-01 (-0.3646619E-01) number of electron 559.9999936 magnetization augmentation part 34.7409061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 0.8948 free energy = -0.670491838570E+03 energy without entropy= -0.670491838570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1703527E-02 (-0.9195251E-03) number of electron 559.9999936 magnetization augmentation part 34.7398563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0240 1.7168 free energy = -0.670490135043E+03 energy without entropy= -0.670490135043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4808201E-03 (-0.7294344E-03) number of electron 559.9999936 magnetization augmentation part 34.7407577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 1.9953 0.9126 0.9126 free energy = -0.670489654223E+03 energy without entropy= -0.670489654223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4980919E-04 (-0.1296681E-03) number of electron 559.9999936 magnetization augmentation part 34.7403930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.3606 1.0091 1.0091 0.8294 free energy = -0.670489604414E+03 energy without entropy= -0.670489604414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2074455E-04 (-0.3610533E-04) number of electron 559.9999936 magnetization augmentation part 34.7403930 magnetization free energy = -0.670489625158E+03 energy without entropy= -0.670489625158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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: 1251820 Edisp (eV): -9.62358 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 104352.98761103698.34653************ -565.67364 207.93549 735.77805 Hartree113353.31244112983.28452************ -287.82756 17.22778 421.83878 E(xc) -2505.38483 -2507.65137 -2507.79035 -0.75730 0.31586 3.02268 Local ************************212058.31051 797.30764 -178.67814 -1056.77990 n-local -670.63327 -675.58435 -677.58244 -4.03369 5.77513 -2.23603 augment 150.38933 157.91122 166.25359 3.27641 -3.89162 -5.51225 Kinetic 10127.25641 10255.83644 10324.24991 60.12451 -47.86913 -97.15739 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.14128 -10.36473 -7.94820 -0.77862 0.26660 0.65983 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1132016461 eV energy without entropy= -680.1132016461 energy(sigma->0) = -680.11320165 d Force = 0.8165880E-02[-0.114E-02, 0.175E-01] d Energy = 0.8256052E-02-0.902E-04 d Force =-0.8662294E+02[-0.864E+02,-0.869E+02] d Ewald =-0.8662302E+02 0.851E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2735557E-02 (-0.2033582E+00) number of electron 559.9999941 magnetization augmentation part 34.7347848 magnetization free energy = -0.670492339971E+03 energy without entropy= -0.670492339971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4035625E-02 (-0.4495845E-02) number of electron 559.9999941 magnetization augmentation part 34.7354311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.670496375596E+03 energy without entropy= -0.670496375596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2736820E-03 (-0.1004634E-03) number of electron 559.9999941 magnetization augmentation part 34.7355222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 1.0353 1.9181 free energy = -0.670496101914E+03 energy without entropy= -0.670496101914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6968927E-04 (-0.7508539E-04) number of electron 559.9999941 magnetization augmentation part 34.7355222 magnetization free energy = -0.670496032225E+03 energy without entropy= -0.670496032225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8573 2 -39.1506 3 -38.3765 4 -38.5619 5 -38.8573 6 -39.1506 7 -38.5619 8 -38.3765 9 -42.4062 10 -42.7059 11 -43.5338 12 -43.2607 13 -43.5056 14 -43.5056 15 -43.2607 16 -43.5338 17 -97.8214 18 -98.3687 19 -98.3448 20 -98.8243 21 -98.3687 22 -97.8214 23 -98.8243 24 -98.3448 25 -97.2439 26 -97.2678 27 -97.3478 28 -96.8409 29 -97.2439 30 -97.2678 31 -96.8409 32 -97.3478 33 -77.6598 34 -78.6404 35 -77.7408 36 -77.9935 37 -77.1533 38 -78.0858 39 -77.3639 40 -77.7317 41 -78.1504 42 -78.5445 43 -78.3943 44 -78.4500 45 -77.6115 46 -78.1467 47 -77.7656 48 -78.1636 49 -79.3646 50 -80.0325 51 -78.3996 52 -78.8670 53 -78.3698 54 -78.0635 55 -78.0617 56 -79.1140 57 -78.6331 58 -78.7495 59 -77.7477 60 -78.6404 61 -77.6598 62 -77.9935 63 -77.7408 64 -78.0858 65 -77.1533 66 -77.7317 67 -77.3639 68 -78.5445 69 -78.1504 70 -78.4500 71 -78.3942 72 -78.1467 73 -77.6115 74 -78.1636 75 -77.7656 76 -79.3646 77 -80.0325 78 -78.8670 79 -78.3996 80 -78.0635 81 -78.3698 82 -79.1140 83 -78.0617 84 -78.7495 85 -78.6331 86 -77.7477 87 -42.4705 88 -43.0024 89 -43.6567 90 -43.6957 91 -42.2430 92 -41.9948 93 -41.3230 94 -42.3704 95 -41.2903 96 -41.5972 97 -41.6834 98 -41.6824 99 -41.8569 100 -42.5670 101 -41.3653 102 -42.4258 103 -42.3108 104 -42.1320 105 -42.0748 106 -42.2569 107 -41.6900 108 -41.6046 109 -42.4705 110 -43.0024 111 -43.6567 112 -43.6957 113 -41.9947 114 -42.2430 115 -42.3704 116 -41.3230 117 -41.5974 118 -41.2903 119 -41.6824 120 -41.6835 121 -42.5669 122 -41.8570 123 -42.4257 124 -41.3654 125 -42.1321 126 -42.3108 127 -42.2568 128 -42.0747 129 -41.6900 130 -41.6046 E-fermi : -3.4750 XC(G=0): -4.1705 alpha+bet : -3.3226 Fermi energy: -3.4750201682 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.2057 0.00000 302 3.2348 0.00000 303 3.2890 0.00000 304 3.2916 0.00000 305 3.3352 0.00000 306 3.3478 0.00000 307 3.4394 0.00000 308 3.4497 0.00000 309 3.4983 0.00000 310 3.5393 0.00000 311 3.5636 0.00000 312 3.5756 0.00000 313 3.6040 0.00000 314 3.6374 0.00000 315 3.6911 0.00000 316 3.7012 0.00000 317 3.7956 0.00000 318 3.8321 0.00000 319 3.8879 0.00000 320 3.9445 0.00000 321 3.9575 0.00000 322 3.9790 0.00000 323 4.0038 0.00000 324 4.0481 0.00000 325 4.0703 0.00000 326 4.1427 0.00000 327 4.1491 0.00000 328 4.1499 0.00000 329 4.1580 0.00000 330 4.2157 0.00000 331 4.2346 0.00000 332 4.2807 0.00000 333 4.2822 0.00000 334 4.3082 0.00000 335 4.3322 0.00000 336 4.3452 0.00000 337 4.3488 0.00000 338 4.3814 0.00000 339 4.4155 0.00000 340 4.4424 0.00000 341 4.4941 0.00000 342 4.5209 0.00000 343 4.5376 0.00000 344 4.5519 0.00000 345 4.5968 0.00000 346 4.6100 0.00000 347 4.6140 0.00000 348 4.6576 0.00000 349 4.6770 0.00000 350 4.6827 0.00000 351 4.6895 0.00000 352 4.7148 0.00000 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-22.5381 2.00000 49 -22.5121 2.00000 50 -22.5088 2.00000 51 -22.4424 2.00000 52 -22.4424 2.00000 53 -22.3917 2.00000 54 -22.3884 2.00000 55 -22.2518 2.00000 56 -22.2513 2.00000 57 -22.1018 2.00000 58 -22.1017 2.00000 59 -22.0379 2.00000 60 -22.0362 2.00000 61 -21.9620 2.00000 62 -21.9592 2.00000 63 -17.0570 2.00000 64 -17.0558 2.00000 65 -16.9415 2.00000 66 -16.9390 2.00000 67 -16.8479 2.00000 68 -16.8478 2.00000 69 -16.5011 2.00000 70 -16.5005 2.00000 71 -15.4547 2.00000 72 -15.4534 2.00000 73 -15.3664 2.00000 74 -15.3661 2.00000 75 -15.3277 2.00000 76 -15.3271 2.00000 77 -15.1148 2.00000 78 -15.1145 2.00000 79 -15.0712 2.00000 80 -15.0711 2.00000 81 -15.0601 2.00000 82 -15.0586 2.00000 83 -14.8770 2.00000 84 -14.8538 2.00000 85 -14.8289 2.00000 86 -14.8213 2.00000 87 -14.7955 2.00000 88 -14.7702 2.00000 89 -14.6445 2.00000 90 -14.6363 2.00000 91 -14.6302 2.00000 92 -14.6288 2.00000 93 -14.5964 2.00000 94 -14.5683 2.00000 95 -12.9464 2.00000 96 -12.9392 2.00000 97 -12.6408 2.00000 98 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2.00000 147 -9.2761 2.00000 148 -9.2568 2.00000 149 -8.9656 2.00000 150 -8.8655 2.00000 151 -8.8496 2.00000 152 -8.8098 2.00000 153 -8.7894 2.00000 154 -8.7246 2.00000 155 -8.6532 2.00000 156 -8.6034 2.00000 157 -8.6020 2.00000 158 -8.4542 2.00000 159 -8.3335 2.00000 160 -8.1997 2.00000 161 -8.1831 2.00000 162 -8.1403 2.00000 163 -8.1344 2.00000 164 -7.9623 2.00000 165 -7.8855 2.00000 166 -7.8807 2.00000 167 -7.5621 2.00000 168 -7.5266 2.00000 169 -7.2704 2.00000 170 -7.2603 2.00000 171 -7.2121 2.00000 172 -7.1925 2.00000 173 -7.1805 2.00000 174 -7.1643 2.00000 175 -7.1635 2.00000 176 -7.1182 2.00000 177 -7.0452 2.00000 178 -7.0063 2.00000 179 -6.9267 2.00000 180 -6.9080 2.00000 181 -6.8461 2.00000 182 -6.8306 2.00000 183 -6.8153 2.00000 184 -6.7998 2.00000 185 -6.7648 2.00000 186 -6.7574 2.00000 187 -6.7511 2.00000 188 -6.7183 2.00000 189 -6.6722 2.00000 190 -6.6384 2.00000 191 -6.6040 2.00000 192 -6.5665 2.00000 193 -6.5443 2.00000 194 -6.5078 2.00000 195 -6.5018 2.00000 196 -6.4751 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0.007402 ----------------------------------------------------------------------------------- total drift: 0.000006 -0.000043 -0.000227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1191466133 eV energy without entropy= -680.1191466133 energy(sigma->0) = -680.11914661 d Force = 0.5613876E-02[ 0.345E-02, 0.778E-02] d Energy = 0.5944967E-02-0.331E-03 d Force = 0.3126365E+02[ 0.313E+02, 0.312E+02] d Ewald = 0.3126367E+02-0.151E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005945 1 .order -0.005614 -0.007776 -0.003452 (g-gl).g = 0.296E-01 g.g = 0.354E-01 gl.gl = 0.370E-01 g(Force) = 0.354E-01 g(Stress)= 0.000E+00 ortho = 0.228E-02 gamma = 0.80061 trial = 0.20875 opt step = 0.37539 (harmonic = 0.37539) maximal distance =0.00926002 next E = -680.120193 (d E = -0.00699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3247932E-03 (-0.1307031E+00) number of electron 559.9999946 magnetization augmentation part 34.7308902 magnetization free energy = -0.670496426707E+03 energy without entropy= -0.670496426707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2617642E-02 (-0.2959674E-02) number of electron 559.9999946 magnetization augmentation part 34.7314877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.670499044349E+03 energy without entropy= -0.670499044349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1681265E-03 (-0.6747664E-04) number of electron 559.9999946 magnetization augmentation part 34.7315844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 1.0204 1.9512 free energy = -0.670498876223E+03 energy without entropy= -0.670498876223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3746069E-04 (-0.5168112E-04) number of electron 559.9999946 magnetization augmentation part 34.7315844 magnetization free energy = -0.670498838762E+03 energy without entropy= -0.670498838762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8602 2 -39.1570 3 -38.3823 4 -38.5676 5 -38.8603 6 -39.1570 7 -38.5676 8 -38.3823 9 -42.4044 10 -42.7051 11 -43.5321 12 -43.2611 13 -43.5101 14 -43.5101 15 -43.2611 16 -43.5321 17 -97.8221 18 -98.3718 19 -98.3480 20 -98.8253 21 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13.66849 1.59076 -0.009808 0.027557 -0.009673 7.83004 2.84356 3.74509 0.001006 0.038992 0.006720 7.57059 13.14302 3.94293 -0.039133 0.052093 -0.027203 5.33901 -0.30333 7.41669 -0.058421 0.007573 -0.020244 0.21576 8.20536 8.50633 0.034672 0.024169 0.021292 1.14102 9.41003 8.99608 -0.002531 0.000831 -0.016084 2.01495 6.18144 -0.57056 0.038252 0.027987 -0.007107 3.39993 5.51247 -0.82654 0.015141 0.006280 -0.006553 6.78388 10.65590 5.19422 -0.004767 0.005776 -0.016473 6.69437 5.45591 4.95935 0.033271 -0.012863 0.023816 7.33577 10.66371 6.78022 -0.036566 0.009397 0.028090 7.50537 5.68516 6.31096 0.001344 -0.011441 -0.022963 2.10317 15.49876 9.64390 -0.037334 0.005827 0.018632 2.72841 1.17452 8.44729 -0.027015 -0.002320 0.027006 0.67773 14.85628 9.52593 -0.010858 0.027110 -0.002848 1.55696 1.47381 9.37659 0.004611 -0.024278 -0.004309 7.93161 10.96399 8.68153 -0.001190 -0.024547 -0.028738 7.45853 6.35893 9.17851 -0.044782 -0.012961 0.004944 6.39095 10.92700 8.67715 -0.035191 -0.004537 -0.011238 5.90522 6.43582 9.26646 0.024560 0.026899 0.002387 0.95762 9.97820 5.85403 -0.011052 0.045453 0.005243 0.09051 5.99006 6.54242 0.010764 -0.022207 -0.001366 1.30673 11.09983 6.87024 -0.015691 0.008105 -0.027011 1.17474 4.95331 6.96088 -0.015611 0.009031 -0.019647 2.45956 7.72608 2.07302 -0.016812 -0.068011 0.010220 3.86904 7.81901 2.76616 -0.055535 0.005702 -0.010215 8.18584 -0.17756 1.45440 -0.034672 -0.024169 -0.021292 7.26058 -1.38223 0.96464 0.002531 -0.000831 0.016084 6.38665 1.84636 10.53129 -0.038252 -0.027987 0.007107 5.00167 2.51533 10.78726 -0.015141 -0.006280 0.006553 1.70723 2.57189 5.00138 -0.033271 0.012863 -0.023816 1.61772 13.42750 4.76650 0.004767 -0.005776 0.016473 0.89624 2.34264 3.64976 -0.001344 0.011441 0.022963 1.06583 13.41969 3.18050 0.036566 -0.009397 -0.028090 5.67319 6.85328 1.51344 0.027015 0.002320 -0.027006 6.29843 8.58464 0.31683 0.037334 -0.005827 -0.018632 6.84464 6.55399 0.58414 -0.004611 0.024278 0.004309 7.72387 9.22712 0.43480 0.010858 -0.027110 0.002848 0.94307 1.66887 0.78221 0.044782 0.012961 -0.004944 0.46999 13.11941 1.27919 0.001190 0.024547 0.028738 2.49638 1.59198 0.69427 -0.024560 -0.026899 -0.002387 2.01066 13.15640 1.28358 0.035191 0.004537 0.011238 8.31109 2.03774 3.41831 -0.010764 0.022207 0.001366 7.44399 14.10520 4.10670 0.011052 -0.045453 -0.005243 7.22686 3.07449 2.99984 0.015611 -0.009031 0.019647 7.09487 12.98357 3.09049 0.015691 -0.008105 0.027011 5.94204 0.30172 7.88770 0.016812 0.068011 -0.010220 4.53256 0.20879 7.19457 0.055535 -0.005702 0.010215 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000034 -0.000233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1215902599 eV energy without entropy= -680.1215902599 energy(sigma->0) = -680.12159026 d Force = 0.1830853E-02[ 0.906E-03, 0.276E-02] d Energy = 0.2443647E-02-0.613E-03 d Force = 0.2499404E+02[ 0.250E+02, 0.250E+02] d Ewald = 0.2499404E+02-0.581E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4258056E-04 (-0.3153503E-01) number of electron 559.9999950 magnetization augmentation part 34.7291319 magnetization free energy = -0.670498918803E+03 energy without entropy= -0.670498918803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6295642E-03 (-0.7248713E-03) number of electron 559.9999950 magnetization augmentation part 34.7294016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.670499548367E+03 energy without entropy= -0.670499548367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4104692E-04 (-0.1547581E-04) number of electron 559.9999950 magnetization augmentation part 34.7294016 magnetization free energy = -0.670499507320E+03 energy without entropy= -0.670499507320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8616 2 -39.1596 3 -38.3846 4 -38.5699 5 -38.8616 6 -39.1596 7 -38.5699 8 -38.3846 9 -42.4040 10 -42.7049 11 -43.5315 12 -43.2617 13 -43.5118 14 -43.5118 15 -43.2617 16 -43.5315 17 -97.8225 18 -98.3723 19 -98.3495 20 -98.8258 21 -98.3723 22 -97.8225 23 -98.8258 24 -98.3495 25 -97.2516 26 -97.2738 27 -97.3534 28 -96.8461 29 -97.2516 30 -97.2738 31 -96.8461 32 -97.3534 33 -77.6563 34 -78.6280 35 -77.7481 36 -77.9940 37 -77.1501 38 -78.1021 39 -77.3649 40 -77.7367 41 -78.1560 42 -78.5529 43 -78.4028 44 -78.4477 45 -77.6107 46 -78.1409 47 -77.7774 48 -78.1746 49 -79.3658 50 -80.0340 51 -78.4043 52 -78.8667 53 -78.3631 54 -78.0664 55 -78.0641 56 -79.1105 57 -78.6353 58 -78.7515 59 -77.7486 60 -78.6280 61 -77.6563 62 -77.9940 63 -77.7481 64 -78.1021 65 -77.1501 66 -77.7367 67 -77.3649 68 -78.5529 69 -78.1560 70 -78.4477 71 -78.4028 72 -78.1409 73 -77.6107 74 -78.1746 75 -77.7774 76 -79.3658 77 -80.0340 78 -78.8667 79 -78.4043 80 -78.0664 81 -78.3631 82 -79.1105 83 -78.0641 84 -78.7515 85 -78.6353 86 -77.7486 87 -42.4686 88 -43.0010 89 -43.6691 90 -43.6984 91 -42.2314 92 -41.9815 93 -41.3273 94 -42.3637 95 -41.2668 96 -41.5951 97 -41.6598 98 -41.6726 99 -41.8458 100 -42.5589 101 -41.3768 102 -42.4192 103 -42.2926 104 -42.1378 105 -42.0639 106 -42.2557 107 -41.6920 108 -41.6064 109 -42.4686 110 -43.0011 111 -43.6691 112 -43.6984 113 -41.9814 114 -42.2314 115 -42.3637 116 -41.3273 117 -41.5952 118 -41.2668 119 -41.6726 120 -41.6599 121 -42.5588 122 -41.8459 123 -42.4192 124 -41.3769 125 -42.1378 126 -42.2926 127 -42.2556 128 -42.0639 129 -41.6920 130 -41.6064 E-fermi : -3.3629 XC(G=0): -4.1690 alpha+bet : -3.3226 Fermi energy: -3.3629094467 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8877 2.00000 2 -31.8877 2.00000 3 -31.5854 2.00000 4 -31.5854 2.00000 5 -31.3068 2.00000 6 -31.3039 2.00000 7 -31.1104 2.00000 8 -31.1084 2.00000 9 -27.2324 2.00000 10 -27.2323 2.00000 11 -26.7540 2.00000 12 -26.7523 2.00000 13 -26.7028 2.00000 14 -26.7026 2.00000 15 -26.2458 2.00000 16 -26.2439 2.00000 17 -24.7099 2.00000 18 -24.7099 2.00000 19 -23.9477 2.00000 20 -23.9477 2.00000 21 -23.7839 2.00000 22 -23.7838 2.00000 23 -23.5989 2.00000 24 -23.4886 2.00000 25 -23.4324 2.00000 26 -23.3834 2.00000 27 -23.3691 2.00000 28 -23.3433 2.00000 29 -23.2393 2.00000 30 -23.2287 2.00000 31 -23.1454 2.00000 32 -23.1375 2.00000 33 -23.1112 2.00000 34 -23.1085 2.00000 35 -23.0566 2.00000 36 -23.0495 2.00000 37 -22.7962 2.00000 38 -22.7924 2.00000 39 -22.7358 2.00000 40 -22.7350 2.00000 41 -22.6627 2.00000 42 -22.6577 2.00000 43 -22.6419 2.00000 44 -22.6402 2.00000 45 -22.6062 2.00000 46 -22.5968 2.00000 47 -22.5359 2.00000 48 -22.5343 2.00000 49 -22.5320 2.00000 50 -22.5267 2.00000 51 -22.4405 2.00000 52 -22.4404 2.00000 53 -22.3997 2.00000 54 -22.3913 2.00000 55 -22.2605 2.00000 56 -22.2599 2.00000 57 -22.1006 2.00000 58 -22.1003 2.00000 59 -22.0399 2.00000 60 -22.0364 2.00000 61 -21.9614 2.00000 62 -21.9588 2.00000 63 -17.0626 2.00000 64 -17.0623 2.00000 65 -16.9261 2.00000 66 -16.9236 2.00000 67 -16.8793 2.00000 68 -16.8791 2.00000 69 -16.5069 2.00000 70 -16.5055 2.00000 71 -15.4619 2.00000 72 -15.4604 2.00000 73 -15.3751 2.00000 74 -15.3747 2.00000 75 -15.3347 2.00000 76 -15.3340 2.00000 77 -15.1201 2.00000 78 -15.1198 2.00000 79 -15.0752 2.00000 80 -15.0751 2.00000 81 -15.0620 2.00000 82 -15.0619 2.00000 83 -14.8853 2.00000 84 -14.8608 2.00000 85 -14.8364 2.00000 86 -14.8291 2.00000 87 -14.8040 2.00000 88 -14.7781 2.00000 89 -14.6514 2.00000 90 -14.6447 2.00000 91 -14.6382 2.00000 92 -14.6366 2.00000 93 -14.6044 2.00000 94 -14.5758 2.00000 95 -12.9477 2.00000 96 -12.9403 2.00000 97 -12.6625 2.00000 98 -12.6475 2.00000 99 -12.5552 2.00000 100 -12.5407 2.00000 101 -12.3437 2.00000 102 -12.3271 2.00000 103 -11.9732 2.00000 104 -11.9656 2.00000 105 -11.7951 2.00000 106 -11.7871 2.00000 107 -11.5213 2.00000 108 -11.4723 2.00000 109 -11.4610 2.00000 110 -11.3937 2.00000 111 -11.3832 2.00000 112 -11.3703 2.00000 113 -11.2023 2.00000 114 -11.1567 2.00000 115 -11.0898 2.00000 116 -11.0198 2.00000 117 -10.7123 2.00000 118 -10.6867 2.00000 119 -10.6846 2.00000 120 -10.6775 2.00000 121 -10.5428 2.00000 122 -10.5380 2.00000 123 -10.5083 2.00000 124 -10.4724 2.00000 125 -10.3764 2.00000 126 -10.3721 2.00000 127 -10.3175 2.00000 128 -10.3063 2.00000 129 -10.2415 2.00000 130 -10.2300 2.00000 131 -10.1178 2.00000 132 -9.9911 2.00000 133 -9.9404 2.00000 134 -9.9348 2.00000 135 -9.9147 2.00000 136 -9.8627 2.00000 137 -9.8511 2.00000 138 -9.8023 2.00000 139 -9.7242 2.00000 140 -9.6016 2.00000 141 -9.4249 2.00000 142 -9.4131 2.00000 143 -9.3564 2.00000 144 -9.3453 2.00000 145 -9.2786 2.00000 146 -9.2753 2.00000 147 -9.2649 2.00000 148 -9.2556 2.00000 149 -8.9693 2.00000 150 -8.8735 2.00000 151 -8.8417 2.00000 152 -8.7949 2.00000 153 -8.7838 2.00000 154 -8.7408 2.00000 155 -8.7352 2.00000 156 -8.6070 2.00000 157 -8.6007 2.00000 158 -8.4536 2.00000 159 -8.3231 2.00000 160 -8.1912 2.00000 161 -8.1747 2.00000 162 -8.1641 2.00000 163 -8.1253 2.00000 164 -7.9378 2.00000 165 -7.8829 2.00000 166 -7.8664 2.00000 167 -7.5736 2.00000 168 -7.5495 2.00000 169 -7.2986 2.00000 170 -7.2931 2.00000 171 -7.2151 2.00000 172 -7.2083 2.00000 173 -7.1723 2.00000 174 -7.1669 2.00000 175 -7.1445 2.00000 176 -7.0985 2.00000 177 -7.0364 2.00000 178 -7.0182 2.00000 179 -7.0035 2.00000 180 -6.9338 2.00000 181 -6.8743 2.00000 182 -6.8238 2.00000 183 -6.8158 2.00000 184 -6.7918 2.00000 185 -6.7581 2.00000 186 -6.7359 2.00000 187 -6.7284 2.00000 188 -6.7150 2.00000 189 -6.6786 2.00000 190 -6.6475 2.00000 191 -6.6194 2.00000 192 -6.5723 2.00000 193 -6.5255 2.00000 194 -6.5130 2.00000 195 -6.4776 2.00000 196 -6.4731 2.00000 197 -6.4358 2.00000 198 -6.4358 2.00000 199 -6.3551 2.00000 200 -6.3548 2.00000 201 -6.3458 2.00000 202 -6.3192 2.00000 203 -6.2657 2.00000 204 -6.2620 2.00000 205 -6.2079 2.00000 206 -6.1965 2.00000 207 -6.1585 2.00000 208 -6.1172 2.00000 209 -6.0768 2.00000 210 -6.0603 2.00000 211 -6.0414 2.00000 212 -6.0262 2.00000 213 -6.0133 2.00000 214 -5.9082 2.00000 215 -5.8642 2.00000 216 -5.8428 2.00000 217 -5.7978 2.00000 218 -5.7394 2.00000 219 -5.6839 2.00000 220 -5.6699 2.00000 221 -5.6295 2.00000 222 -5.6188 2.00000 223 -5.5989 2.00000 224 -5.5616 2.00000 225 -5.5034 2.00000 226 -5.4839 2.00000 227 -5.4556 2.00000 228 -5.4328 2.00000 229 -5.3598 2.00000 230 -5.2506 2.00000 231 -5.2497 2.00000 232 -5.2447 2.00000 233 -5.2390 2.00000 234 -5.2051 2.00000 235 -5.1452 2.00000 236 -5.1248 2.00000 237 -5.0842 2.00000 238 -5.0693 2.00000 239 -5.0473 2.00000 240 -5.0201 2.00000 241 -4.9594 2.00000 242 -4.9486 2.00000 243 -4.8954 2.00000 244 -4.8823 2.00000 245 -4.8803 2.00000 246 -4.8756 2.00000 247 -4.8572 2.00000 248 -4.8525 2.00000 249 -4.8278 2.00000 250 -4.8198 2.00000 251 -4.7968 2.00000 252 -4.7847 2.00000 253 -4.7596 2.00000 254 -4.7278 2.00000 255 -4.7087 2.00000 256 -4.6977 2.00000 257 -4.6925 2.00000 258 -4.6789 2.00000 259 -4.6415 2.00000 260 -4.6317 2.00000 261 -4.5077 2.00000 262 -4.5054 2.00000 263 -4.4577 2.00000 264 -4.4407 2.00000 265 -4.3871 2.00000 266 -4.3702 2.00000 267 -4.3553 2.00000 268 -4.3545 2.00000 269 -4.3314 2.00000 270 -4.3169 2.00000 271 -4.2825 2.00000 272 -4.2444 2.00000 273 -4.1573 2.00000 274 -4.1415 2.00000 275 -4.1104 2.00000 276 -4.1039 2.00000 277 -3.9917 2.00000 278 -3.9780 2.00000 279 -3.7087 2.00000 280 -3.7061 2.00000 281 0.7117 0.00000 282 0.9411 0.00000 283 1.3651 0.00000 284 1.4432 0.00000 285 1.8647 0.00000 286 1.8686 0.00000 287 2.1209 0.00000 288 2.5094 0.00000 289 2.6849 0.00000 290 2.7223 0.00000 291 2.7420 0.00000 292 2.7511 0.00000 293 2.7713 0.00000 294 2.8835 0.00000 295 2.9203 0.00000 296 3.0050 0.00000 297 3.0589 0.00000 298 3.0589 0.00000 299 3.1679 0.00000 300 3.1973 0.00000 301 3.2064 0.00000 302 3.2342 0.00000 303 3.2847 0.00000 304 3.2884 0.00000 305 3.3338 0.00000 306 3.3459 0.00000 307 3.4354 0.00000 308 3.4484 0.00000 309 3.4972 0.00000 310 3.5408 0.00000 311 3.5613 0.00000 312 3.5735 0.00000 313 3.6005 0.00000 314 3.6342 0.00000 315 3.6885 0.00000 316 3.6975 0.00000 317 3.7954 0.00000 318 3.8328 0.00000 319 3.8859 0.00000 320 3.9427 0.00000 321 3.9592 0.00000 322 3.9762 0.00000 323 4.0018 0.00000 324 4.0434 0.00000 325 4.0673 0.00000 326 4.1418 0.00000 327 4.1479 0.00000 328 4.1507 0.00000 329 4.1606 0.00000 330 4.2153 0.00000 331 4.2328 0.00000 332 4.2788 0.00000 333 4.2812 0.00000 334 4.3023 0.00000 335 4.3286 0.00000 336 4.3421 0.00000 337 4.3460 0.00000 338 4.3792 0.00000 339 4.4107 0.00000 340 4.4402 0.00000 341 4.4939 0.00000 342 4.5226 0.00000 343 4.5368 0.00000 344 4.5490 0.00000 345 4.5934 0.00000 346 4.6079 0.00000 347 4.6120 0.00000 348 4.6564 0.00000 349 4.6729 0.00000 350 4.6814 0.00000 351 4.6826 0.00000 352 4.7129 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8877 2.00000 2 -31.8877 2.00000 3 -31.5854 2.00000 4 -31.5854 2.00000 5 -31.3068 2.00000 6 -31.3039 2.00000 7 -31.1104 2.00000 8 -31.1084 2.00000 9 -27.2324 2.00000 10 -27.2323 2.00000 11 -26.7540 2.00000 12 -26.7523 2.00000 13 -26.7027 2.00000 14 -26.7025 2.00000 15 -26.2459 2.00000 16 -26.2441 2.00000 17 -24.7099 2.00000 18 -24.7099 2.00000 19 -23.9478 2.00000 20 -23.9478 2.00000 21 -23.7844 2.00000 22 -23.7844 2.00000 23 -23.6014 2.00000 24 -23.4930 2.00000 25 -23.4269 2.00000 26 -23.3898 2.00000 27 -23.3595 2.00000 28 -23.3446 2.00000 29 -23.2396 2.00000 30 -23.2343 2.00000 31 -23.1438 2.00000 32 -23.1253 2.00000 33 -23.1116 2.00000 34 -23.1061 2.00000 35 -23.0568 2.00000 36 -23.0495 2.00000 37 -22.7944 2.00000 38 -22.7942 2.00000 39 -22.7368 2.00000 40 -22.7351 2.00000 41 -22.6686 2.00000 42 -22.6572 2.00000 43 -22.6407 2.00000 44 -22.6407 2.00000 45 -22.6158 2.00000 46 -22.6079 2.00000 47 -22.5361 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43301 7.99478 3.93313 -0.008728 -0.024841 -0.004484 5.45194 8.42421 6.21052 0.010103 0.026703 0.001103 5.59986 13.26884 6.15591 0.006591 0.000545 -0.009137 5.70373 2.59086 5.73489 0.011234 0.020790 0.005863 -0.03141 0.03302 6.02759 0.008728 0.024841 0.004484 2.94966 -0.39641 3.75021 -0.010103 -0.026703 -0.001103 2.69788 5.43694 4.22584 -0.011234 -0.020790 -0.005863 2.80174 10.81456 3.80481 -0.006591 -0.000545 0.009137 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93686 4.03777 0.71986 -0.043591 0.014101 0.023249 1.79184 13.07653 8.52692 0.049026 -0.001428 0.029628 5.67499 0.34770 1.86578 0.029785 -0.024285 -0.030128 2.72662 7.68010 8.09494 -0.029785 0.024285 0.030128 6.60976 11.00687 1.43380 -0.049026 0.001428 -0.029628 6.46474 3.99003 9.24087 0.043591 -0.014101 -0.023249 8.51347 13.56203 7.93488 -0.079987 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0.003734 5.00048 2.51712 10.78686 -0.017041 -0.007305 0.007308 1.70748 2.57173 5.00145 -0.042156 0.020236 -0.031702 1.61844 13.42686 4.76758 -0.010855 -0.009071 0.006089 0.89613 2.34281 3.64970 -0.000110 0.018606 0.028948 1.06652 13.41978 3.18145 0.035191 -0.010439 -0.028272 5.67139 6.85311 1.51247 0.031994 0.003201 -0.035996 6.29833 8.58458 0.31651 0.046186 0.012867 -0.021822 6.84522 6.55401 0.58561 -0.013296 0.028181 0.003355 7.72421 9.22673 0.43586 -0.003659 -0.019362 -0.001455 0.94310 1.66891 0.78352 0.047835 0.014405 -0.008100 0.46992 13.12052 1.27973 0.015952 0.032443 0.033756 2.49642 1.59180 0.69431 -0.032249 -0.021744 -0.006327 2.01096 13.15569 1.28412 0.041176 -0.001345 0.006892 8.31096 2.03801 3.41792 -0.007871 0.017217 0.000097 7.44416 14.10521 4.10648 0.014790 -0.067169 -0.006944 7.22728 3.07521 2.99964 0.017827 -0.010873 0.023522 7.09470 12.98320 3.09046 0.023330 -0.008260 0.038007 5.94370 0.30305 7.88664 0.011114 0.068543 -0.009740 4.53208 0.20915 7.19658 0.061979 -0.005180 0.011283 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000029 -0.000237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1220828596 eV energy without entropy= -680.1220828596 energy(sigma->0) = -680.12208286 d Force = 0.3851108E-03[ 0.326E-03, 0.444E-03] d Energy = 0.4925997E-03-0.107E-03 d Force = 0.1226501E+02[ 0.123E+02, 0.123E+02] d Ewald = 0.1226501E+02-0.397E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4112653E-02 (-0.1220128E+00) number of electron 559.9999959 magnetization augmentation part 34.7322873 magnetization free energy = -0.670503661020E+03 energy without entropy= -0.670503661020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2334443E-02 (-0.2717098E-02) number of electron 559.9999959 magnetization augmentation part 34.7307710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.670505995463E+03 energy without entropy= -0.670505995463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1501027E-03 (-0.6819584E-04) number of electron 559.9999959 magnetization augmentation part 34.7316113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 1.0897 1.7900 free energy = -0.670505845360E+03 energy without entropy= -0.670505845360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2046716E-04 (-0.3906597E-04) number of electron 559.9999959 magnetization augmentation part 34.7316113 magnetization free energy = -0.670505824893E+03 energy without entropy= -0.670505824893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8642 2 -39.1617 3 -38.3900 4 -38.5702 5 -38.8642 6 -39.1617 7 -38.5702 8 -38.3900 9 -42.4024 10 -42.7056 11 -43.5317 12 -43.2634 13 -43.5170 14 -43.5170 15 -43.2634 16 -43.5317 17 -97.8229 18 -98.3762 19 -98.3480 20 -98.8222 21 -98.3762 22 -97.8229 23 -98.8222 24 -98.3480 25 -97.2527 26 -97.2756 27 -97.3551 28 -96.8434 29 -97.2527 30 -97.2756 31 -96.8434 32 -97.3551 33 -77.6582 34 -78.6311 35 -77.7431 36 -78.0008 37 -77.1571 38 -78.1022 39 -77.3660 40 -77.7399 41 -78.1611 42 -78.5508 43 -78.4018 44 -78.4508 45 -77.6120 46 -78.1460 47 -77.7769 48 -78.1602 49 -79.3695 50 -80.0307 51 -78.4043 52 -78.8683 53 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144 -9.3475 2.00000 145 -9.2798 2.00000 146 -9.2750 2.00000 147 -9.2662 2.00000 148 -9.2585 2.00000 149 -8.9719 2.00000 150 -8.8724 2.00000 151 -8.8405 2.00000 152 -8.7996 2.00000 153 -8.7884 2.00000 154 -8.7417 2.00000 155 -8.7383 2.00000 156 -8.6074 2.00000 157 -8.6011 2.00000 158 -8.4546 2.00000 159 -8.3245 2.00000 160 -8.1924 2.00000 161 -8.1756 2.00000 162 -8.1659 2.00000 163 -8.1273 2.00000 164 -7.9405 2.00000 165 -7.8863 2.00000 166 -7.8698 2.00000 167 -7.5758 2.00000 168 -7.5518 2.00000 169 -7.3017 2.00000 170 -7.2966 2.00000 171 -7.2176 2.00000 172 -7.2088 2.00000 173 -7.1739 2.00000 174 -7.1694 2.00000 175 -7.1439 2.00000 176 -7.0989 2.00000 177 -7.0370 2.00000 178 -7.0183 2.00000 179 -7.0055 2.00000 180 -6.9323 2.00000 181 -6.8746 2.00000 182 -6.8257 2.00000 183 -6.8173 2.00000 184 -6.7930 2.00000 185 -6.7573 2.00000 186 -6.7380 2.00000 187 -6.7282 2.00000 188 -6.7180 2.00000 189 -6.6806 2.00000 190 -6.6488 2.00000 191 -6.6218 2.00000 192 -6.5738 2.00000 193 -6.5266 2.00000 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0.00000 295 2.9302 0.00000 296 3.0054 0.00000 297 3.0605 0.00000 298 3.0605 0.00000 299 3.1673 0.00000 300 3.2004 0.00000 301 3.2063 0.00000 302 3.2354 0.00000 303 3.2886 0.00000 304 3.2899 0.00000 305 3.3350 0.00000 306 3.3480 0.00000 307 3.4457 0.00000 308 3.4493 0.00000 309 3.4985 0.00000 310 3.5446 0.00000 311 3.5636 0.00000 312 3.5734 0.00000 313 3.6072 0.00000 314 3.6344 0.00000 315 3.6902 0.00000 316 3.6992 0.00000 317 3.7994 0.00000 318 3.8350 0.00000 319 3.8851 0.00000 320 3.9453 0.00000 321 3.9580 0.00000 322 3.9741 0.00000 323 4.0021 0.00000 324 4.0465 0.00000 325 4.0678 0.00000 326 4.1421 0.00000 327 4.1481 0.00000 328 4.1528 0.00000 329 4.1614 0.00000 330 4.2179 0.00000 331 4.2377 0.00000 332 4.2796 0.00000 333 4.2850 0.00000 334 4.3074 0.00000 335 4.3312 0.00000 336 4.3489 0.00000 337 4.3554 0.00000 338 4.3825 0.00000 339 4.4120 0.00000 340 4.4463 0.00000 341 4.4971 0.00000 342 4.5259 0.00000 343 4.5364 0.00000 344 4.5525 0.00000 345 4.5947 0.00000 346 4.6128 0.00000 347 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9.76637 -0.002444 0.063602 -0.012908 2.44890 1.05977 9.38994 0.005664 0.020211 -0.004001 7.17903 10.41459 8.36804 0.022256 -0.014000 0.007022 6.69041 5.96642 9.65325 -0.017532 0.014720 -0.020790 0.83059 10.94109 6.01795 0.038100 -0.041978 0.023783 0.57196 5.18393 6.21533 -0.005224 -0.040737 -0.006922 3.06214 8.32821 2.54210 -0.019440 -0.007979 -0.019778 3.86209 3.74955 1.17793 0.015767 -0.048453 0.029662 3.74206 12.51559 1.09521 0.018947 0.040540 0.036490 0.02186 3.98137 1.47078 0.034599 0.070555 -0.024592 8.50967 11.55264 1.47250 0.033104 0.004922 0.000425 1.44774 5.85618 1.72241 -0.046887 -0.030999 0.015772 1.24006 10.84627 1.60307 0.012798 -0.015860 -0.022240 8.63790 6.24935 1.32813 0.010243 -0.031187 -0.050054 9.04433 9.17584 1.58354 0.006266 0.005106 -0.025738 3.84036 1.39294 1.87386 0.001371 0.007287 -0.033381 4.56520 14.78957 1.48856 0.001300 -0.016337 0.023315 5.91750 2.50686 1.78174 -0.012399 -0.015227 -0.009903 6.07817 12.90030 1.64806 -0.010897 0.022733 -0.016561 9.39623 5.41361 3.47195 0.005303 0.018923 0.034595 9.36698 10.57177 3.53543 0.022890 0.033591 0.012216 4.27886 3.18695 3.49857 0.037610 0.024754 0.026033 4.33526 13.24310 3.35586 -0.029338 0.036350 0.024558 7.33437 -0.40539 0.98459 -0.015450 0.004753 0.002618 5.95897 2.69689 10.77737 0.000902 0.037422 0.026951 1.10550 3.02623 4.33853 0.018487 -0.031655 0.002195 0.85925 13.26030 4.16491 0.011079 0.020075 0.020265 5.95270 6.96803 0.57079 -0.005664 -0.020211 0.004001 6.78184 9.46734 0.19436 0.002444 -0.063602 0.012908 1.71119 2.06138 0.30747 0.017532 -0.014720 0.020790 1.22257 13.66881 1.59269 -0.022256 0.014000 -0.007022 7.82964 2.84387 3.74540 0.005224 0.040737 0.006922 7.57101 13.14231 3.94278 -0.038100 0.041978 -0.023783 5.33947 -0.30041 7.41862 0.019440 0.007979 0.019778 0.21710 8.20522 8.50774 0.023123 0.019129 0.015778 1.14142 9.41126 8.99490 -0.001490 -0.013897 -0.014588 2.01928 6.17903 -0.57556 0.044132 0.001196 -0.016509 3.40338 5.50769 -0.82554 0.021947 0.000974 -0.009268 6.78205 10.65774 5.19122 0.028189 0.013333 0.002796 6.69422 5.45609 4.95953 0.028008 -0.010594 0.016384 7.33346 10.66359 6.77799 -0.023268 0.016304 -0.000735 7.50566 5.68446 6.31077 -0.001096 -0.017052 -0.028058 2.10287 15.49874 9.64503 -0.044024 -0.023417 0.024023 2.73289 1.17494 8.45036 -0.030939 -0.001685 0.026005 0.67686 14.85758 9.52305 0.036411 0.001049 0.009755 1.55554 1.47340 9.37254 0.010929 -0.025474 -0.002176 7.93159 10.96056 8.67967 -0.022342 -0.031524 -0.033950 7.45787 6.35863 9.17507 -0.013162 0.003265 -0.010148 6.38961 10.92895 8.67559 -0.026080 -0.004301 -0.007675 5.90551 6.43657 9.26643 0.034171 0.017788 0.006925 0.95696 9.97901 5.85470 -0.009867 0.035719 0.002528 0.09096 5.98911 6.54346 0.005515 -0.014965 -0.003077 1.30690 11.10092 6.86984 -0.015382 0.008982 -0.021825 1.17339 4.95149 6.96113 -0.007224 0.004947 -0.015975 2.45492 7.72161 2.07603 0.023554 -0.039355 0.032017 3.86957 7.81809 2.76055 -0.023062 -0.022510 0.000969 8.18450 -0.17742 1.45299 -0.023123 -0.019129 -0.015778 7.26019 -1.38346 0.96582 0.001490 0.013897 0.014588 6.38232 1.84877 10.53629 -0.044132 -0.001196 0.016509 4.99822 2.52011 10.78626 -0.021947 -0.000974 0.009268 1.70738 2.57171 5.00119 -0.028008 0.010594 -0.016384 1.61955 13.42566 4.76950 -0.028189 -0.013333 -0.002796 0.89594 2.34334 3.64996 0.001096 0.017052 0.028058 1.06814 13.41981 3.18274 0.023268 -0.016304 0.000735 5.66871 6.85286 1.51036 0.030939 0.001685 -0.026005 6.29873 8.58466 0.31570 0.044024 0.023417 -0.024023 6.84606 6.55440 0.58818 -0.010929 0.025474 0.002176 7.72474 9.22582 0.43768 -0.036411 -0.001049 -0.009755 0.94373 1.66917 0.78566 0.013162 -0.003265 0.010148 0.47001 13.12284 1.28106 0.022342 0.031524 0.033950 2.49609 1.59123 0.69429 -0.034171 -0.017788 -0.006925 2.01199 13.15445 1.28514 0.026080 0.004301 0.007675 8.31064 2.03869 3.41726 -0.005515 0.014965 0.003077 7.44464 14.10439 4.10602 0.009867 -0.035719 -0.002528 7.22822 3.07631 2.99959 0.007224 -0.004947 0.015975 7.09470 12.98248 3.09088 0.015382 -0.008982 0.021825 5.94668 0.30619 7.88470 -0.023554 0.039355 -0.032017 4.53203 0.20971 7.20018 0.023062 0.022510 -0.000969 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000021 -0.000244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1276535004 eV energy without entropy= -680.1276535004 energy(sigma->0) = -680.12765350 d Force = 0.5319705E-02[ 0.365E-02, 0.699E-02] d Energy = 0.5570641E-02-0.251E-03 d Force = 0.1812831E+02[ 0.181E+02, 0.181E+02] d Ewald = 0.1812831E+02-0.434E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005571 1 .order -0.005320 -0.006993 -0.003647 (g-gl).g = 0.192E-01 g.g = 0.249E-01 gl.gl = 0.354E-01 g(Force) = 0.249E-01 g(Stress)= 0.000E+00 ortho = 0.399E-02 gamma = 0.54249 trial = 0.25842 opt step = 0.54006 (harmonic = 0.54006) maximal distance =0.00752099 next E = -680.129390 (d E = -0.00731) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9771885E-03 (-0.1465476E+00) number of electron 559.9999970 magnetization augmentation part 34.7350716 magnetization free energy = -0.670506822549E+03 energy without entropy= -0.670506822549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2876409E-02 (-0.3356635E-02) number of electron 559.9999970 magnetization augmentation part 34.7333911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 0.9986 free energy = -0.670509698958E+03 energy without entropy= -0.670509698958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1992662E-03 (-0.8548438E-04) number of electron 559.9999970 magnetization augmentation part 34.7342878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0809 1.7897 free energy = -0.670509499692E+03 energy without entropy= -0.670509499692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3019123E-04 (-0.5062957E-04) number of electron 559.9999970 magnetization augmentation part 34.7342878 magnetization free energy = -0.670509469501E+03 energy without entropy= -0.670509469500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8658 2 -39.1607 3 -38.3938 4 -38.5669 5 -38.8658 6 -39.1607 7 -38.5669 8 -38.3938 9 -42.4003 10 -42.7060 11 -43.5322 12 -43.2651 13 -43.5210 14 -43.5210 15 -43.2651 16 -43.5322 17 -97.8235 18 -98.3800 19 -98.3467 20 -98.8171 21 -98.3800 22 -97.8235 23 -98.8171 24 -98.3467 25 -97.2516 26 -97.2762 27 -97.3552 28 -96.8380 29 -97.2516 30 -97.2762 31 -96.8380 32 -97.3552 33 -77.6632 34 -78.6341 35 -77.7374 36 -78.0048 37 -77.1656 38 -78.1011 39 -77.3663 40 -77.7449 41 -78.1634 42 -78.5451 43 -78.4034 44 -78.4544 45 -77.6122 46 -78.1518 47 -77.7705 48 -78.1406 49 -79.3738 50 -80.0297 51 -78.4041 52 -78.8686 53 -78.3599 54 -78.0655 55 -78.0784 56 -79.1113 57 -78.6399 58 -78.7577 59 -77.7546 60 -78.6341 61 -77.6632 62 -78.0048 63 -77.7374 64 -78.1011 65 -77.1656 66 -77.7448 67 -77.3663 68 -78.5451 69 -78.1634 70 -78.4544 71 -78.4034 72 -78.1518 73 -77.6122 74 -78.1406 75 -77.7705 76 -79.3738 77 -80.0297 78 -78.8686 79 -78.4041 80 -78.0655 81 -78.3599 82 -79.1113 83 -78.0784 84 -78.7577 85 -78.6400 86 -77.7546 87 -42.4871 88 -42.9981 89 -43.6446 90 -43.6912 91 -42.2190 92 -41.9946 93 -41.3128 94 -42.3687 95 -41.2654 96 -41.6076 97 -41.6276 98 -41.6697 99 -41.8556 100 -42.5777 101 -41.3808 102 -42.4187 103 -42.3161 104 -42.1398 105 -42.0797 106 -42.2722 107 -41.6644 108 -41.6406 109 -42.4871 110 -42.9981 111 -43.6446 112 -43.6912 113 -41.9946 114 -42.2190 115 -42.3687 116 -41.3129 117 -41.6077 118 -41.2653 119 -41.6697 120 -41.6277 121 -42.5776 122 -41.8556 123 -42.4187 124 -41.3809 125 -42.1398 126 -42.3161 127 -42.2722 128 -42.0796 129 -41.6644 130 -41.6406 E-fermi : -3.4782 XC(G=0): -4.1577 alpha+bet : -3.3226 Fermi energy: -3.4781729489 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8885 2.00000 2 -31.8885 2.00000 3 -31.5895 2.00000 4 -31.5895 2.00000 5 -31.3038 2.00000 6 -31.3009 2.00000 7 -31.1194 2.00000 8 -31.1174 2.00000 9 -27.2314 2.00000 10 -27.2313 2.00000 11 -26.7679 2.00000 12 -26.7662 2.00000 13 -26.7266 2.00000 14 -26.7265 2.00000 15 -26.2493 2.00000 16 -26.2475 2.00000 17 -24.6990 2.00000 18 -24.6990 2.00000 19 -23.9579 2.00000 20 -23.9578 2.00000 21 -23.7914 2.00000 22 -23.7913 2.00000 23 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-15.3757 2.00000 74 -15.3753 2.00000 75 -15.3357 2.00000 76 -15.3351 2.00000 77 -15.1240 2.00000 78 -15.1236 2.00000 79 -15.0789 2.00000 80 -15.0787 2.00000 81 -15.0656 2.00000 82 -15.0655 2.00000 83 -14.8817 2.00000 84 -14.8574 2.00000 85 -14.8332 2.00000 86 -14.8259 2.00000 87 -14.8007 2.00000 88 -14.7749 2.00000 89 -14.6593 2.00000 90 -14.6531 2.00000 91 -14.6470 2.00000 92 -14.6449 2.00000 93 -14.6131 2.00000 94 -14.5849 2.00000 95 -12.9399 2.00000 96 -12.9326 2.00000 97 -12.6578 2.00000 98 -12.6421 2.00000 99 -12.5537 2.00000 100 -12.5365 2.00000 101 -12.3285 2.00000 102 -12.3140 2.00000 103 -11.9739 2.00000 104 -11.9658 2.00000 105 -11.8001 2.00000 106 -11.7916 2.00000 107 -11.5269 2.00000 108 -11.4763 2.00000 109 -11.4648 2.00000 110 -11.3801 2.00000 111 -11.3779 2.00000 112 -11.3619 2.00000 113 -11.2142 2.00000 114 -11.1607 2.00000 115 -11.1031 2.00000 116 -11.0235 2.00000 117 -10.6987 2.00000 118 -10.6852 2.00000 119 -10.6717 2.00000 120 -10.6679 2.00000 121 -10.5495 2.00000 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-7.2199 2.00000 172 -7.2082 2.00000 173 -7.1754 2.00000 174 -7.1716 2.00000 175 -7.1421 2.00000 176 -7.0989 2.00000 177 -7.0373 2.00000 178 -7.0176 2.00000 179 -7.0065 2.00000 180 -6.9293 2.00000 181 -6.8736 2.00000 182 -6.8268 2.00000 183 -6.8174 2.00000 184 -6.7925 2.00000 185 -6.7556 2.00000 186 -6.7397 2.00000 187 -6.7274 2.00000 188 -6.7193 2.00000 189 -6.6821 2.00000 190 -6.6487 2.00000 191 -6.6232 2.00000 192 -6.5741 2.00000 193 -6.5270 2.00000 194 -6.5146 2.00000 195 -6.4792 2.00000 196 -6.4775 2.00000 197 -6.4400 2.00000 198 -6.4391 2.00000 199 -6.3647 2.00000 200 -6.3582 2.00000 201 -6.3501 2.00000 202 -6.3187 2.00000 203 -6.2712 2.00000 204 -6.2677 2.00000 205 -6.2167 2.00000 206 -6.2032 2.00000 207 -6.1656 2.00000 208 -6.1230 2.00000 209 -6.0799 2.00000 210 -6.0647 2.00000 211 -6.0438 2.00000 212 -6.0290 2.00000 213 -6.0173 2.00000 214 -5.9099 2.00000 215 -5.8661 2.00000 216 -5.8490 2.00000 217 -5.8013 2.00000 218 -5.7474 2.00000 219 -5.6862 2.00000 220 -5.6741 2.00000 221 -5.6325 2.00000 222 -5.6234 2.00000 223 -5.6012 2.00000 224 -5.5636 2.00000 225 -5.5059 2.00000 226 -5.4858 2.00000 227 -5.4577 2.00000 228 -5.4329 2.00000 229 -5.3632 2.00000 230 -5.2527 2.00000 231 -5.2510 2.00000 232 -5.2456 2.00000 233 -5.2385 2.00000 234 -5.2084 2.00000 235 -5.1490 2.00000 236 -5.1273 2.00000 237 -5.0846 2.00000 238 -5.0683 2.00000 239 -5.0483 2.00000 240 -5.0224 2.00000 241 -4.9618 2.00000 242 -4.9498 2.00000 243 -4.8967 2.00000 244 -4.8842 2.00000 245 -4.8830 2.00000 246 -4.8782 2.00000 247 -4.8582 2.00000 248 -4.8531 2.00000 249 -4.8177 2.00000 250 -4.8129 2.00000 251 -4.7903 2.00000 252 -4.7749 2.00000 253 -4.7569 2.00000 254 -4.7273 2.00000 255 -4.7070 2.00000 256 -4.7013 2.00000 257 -4.6947 2.00000 258 -4.6811 2.00000 259 -4.6423 2.00000 260 -4.6308 2.00000 261 -4.5045 2.00000 262 -4.5030 2.00000 263 -4.4591 2.00000 264 -4.4416 2.00000 265 -4.3905 2.00000 266 -4.3735 2.00000 267 -4.3611 2.00000 268 -4.3604 2.00000 269 -4.3406 2.00000 270 -4.3247 2.00000 271 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4.22517 -0.003460 -0.025535 -0.004012 2.80232 10.81067 3.80414 -0.007696 -0.002838 0.012575 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.93492 4.03764 0.71899 -0.020671 0.008440 0.015301 1.79425 13.07507 8.52988 0.012441 -0.011587 0.027000 5.67533 0.34582 1.86487 0.000295 -0.016477 -0.012728 2.72627 7.68198 8.09586 -0.000295 0.016477 0.012728 6.60736 11.00833 1.43084 -0.012441 0.011587 -0.027000 6.46668 3.99016 9.24173 0.020671 -0.008440 -0.015301 8.51175 13.56131 7.93516 0.076120 0.025273 -0.025426 8.39256 2.62918 7.97148 0.042858 -0.015525 -0.081739 3.77502 10.73590 8.05197 -0.022566 0.011693 -0.030077 3.92699 5.26339 7.84361 0.020844 -0.043736 -0.102813 0.00905 5.39862 1.98925 -0.042858 0.015525 0.081739 -0.11015 10.52209 2.02556 -0.076120 -0.025273 0.025426 4.47461 2.76441 2.11712 -0.020844 0.043736 0.102813 4.62658 13.34750 1.90875 0.022566 -0.011693 0.030077 2.15582 8.09283 5.81798 0.033870 0.003868 -0.004722 8.31188 7.40440 7.25044 -0.034685 0.027655 0.007086 2.58182 14.03359 6.52471 0.006443 0.015347 0.016436 2.81564 1.50982 6.28518 -0.002047 -0.010833 -0.015778 6.24578 -0.06503 4.14274 -0.033870 -0.003868 0.004722 0.08972 0.62340 2.71028 0.034685 -0.027655 -0.007086 5.58596 6.51798 3.67555 0.002047 0.010833 0.015778 5.81978 10.04981 3.43602 -0.006443 -0.015347 -0.016436 4.65698 11.56844 8.86697 0.021845 -0.007465 -0.000852 4.53952 4.27948 8.78361 0.000714 0.015364 0.003543 -0.10889 12.53023 8.48850 -0.015474 -0.000321 -0.002517 8.37918 4.04424 8.49176 -0.008242 -0.020463 0.015736 7.16224 13.23710 8.35871 -0.076583 0.010089 0.031611 6.95508 2.17204 8.24063 0.013874 0.005106 -0.042760 8.95905 14.90739 8.37741 -0.013402 -0.016901 0.010105 9.36513 1.77864 8.63371 0.009068 0.018359 0.027731 3.83686 9.29520 8.47156 -0.002370 -0.038923 -0.002221 4.56198 6.63409 8.08507 -0.007849 0.004253 0.041635 2.32294 11.18183 8.31295 -0.016501 -0.008123 0.019605 2.48441 5.52174 8.17952 -0.031632 0.021560 0.033871 8.63528 13.51022 6.42507 -0.029991 -0.019533 0.005063 8.60557 2.61429 6.48728 0.002824 -0.026077 0.030587 4.06720 10.84084 6.60633 0.029828 -0.029222 -0.033176 4.12016 4.83830 6.46259 -0.034011 -0.014474 0.025773 1.06796 8.43360 8.97669 0.022291 0.019394 0.008024 2.44501 5.32754 -0.81922 -0.016438 0.010704 -0.007064 7.54274 10.82135 5.79346 -0.043605 -0.036611 0.007019 7.29562 5.00140 5.62182 0.000036 0.018972 0.015927 1.61963 14.61549 9.76652 -0.039805 0.097997 -0.022785 2.44871 1.06104 9.39104 0.001834 0.015367 0.009374 7.17716 10.41423 8.36674 0.012092 -0.001958 0.005338 6.69136 5.96721 9.65238 -0.056328 -0.005363 -0.001173 0.83055 10.94122 6.01823 0.022568 -0.006526 0.012622 0.57226 5.18349 6.21508 -0.013762 -0.037665 -0.007524 3.06209 8.32613 2.54084 -0.099153 -0.003249 -0.052475 3.86208 3.74832 1.17712 -0.000714 -0.015364 -0.003543 3.74462 12.51496 1.09375 -0.021845 0.007465 0.000852 0.02242 3.98356 1.46896 0.008242 0.020463 -0.015736 8.51050 11.55317 1.47223 0.015474 0.000321 0.002517 1.44652 5.85576 1.72009 -0.013874 -0.005106 0.042760 1.23936 10.84630 1.60201 0.076583 -0.010089 -0.031611 8.63830 6.24916 1.32702 -0.009068 -0.018359 -0.027731 9.04438 9.17601 1.58332 0.013402 0.016901 -0.010105 3.83962 1.39371 1.87565 0.007849 -0.004253 -0.041635 4.56474 14.78820 1.48916 0.002370 0.038923 0.002221 5.91719 2.50606 1.78121 0.031632 -0.021560 -0.033871 6.07867 12.90157 1.64778 0.016501 0.008123 -0.019605 9.39786 5.41351 3.47345 -0.002824 0.026077 -0.030587 9.36815 10.57318 3.53565 0.029991 0.019533 -0.005063 4.28144 3.18950 3.49813 0.034011 0.014474 -0.025773 4.33440 13.24256 3.35440 -0.029828 0.029222 0.033176 7.33364 -0.40580 0.98403 -0.022291 -0.019394 -0.008024 5.95659 2.70026 10.77995 0.016438 -0.010704 0.007064 1.10598 3.02640 4.33891 -0.000036 -0.018972 -0.015927 0.85886 13.26205 4.16726 0.043605 0.036611 -0.007019 5.95289 6.96676 0.56968 -0.001834 -0.015367 -0.009374 6.78197 9.46791 0.19421 0.039805 -0.097997 0.022785 1.71024 2.06059 0.30834 0.056328 0.005363 0.001173 1.22444 13.66917 1.59399 -0.012092 0.001958 -0.005338 7.82934 2.84431 3.74564 0.013762 0.037665 0.007524 7.57105 13.14218 3.94249 -0.022568 0.006526 -0.012622 5.33951 -0.29833 7.41988 0.099153 0.003249 0.052475 0.21821 8.20525 8.50882 0.006694 0.012240 0.007220 1.14168 9.41210 8.99401 0.000101 -0.027526 -0.013313 2.02241 6.17760 -0.57902 0.058355 -0.045633 -0.029313 3.40584 5.50443 -0.82488 0.024614 -0.006385 -0.011304 6.78085 10.65905 5.18913 0.047684 0.017618 0.012576 6.69432 5.45611 4.95982 0.011861 0.000127 -0.000690 7.33169 10.66356 6.77659 -0.010168 0.022436 -0.032470 7.50587 5.68388 6.31049 -0.002588 -0.015034 -0.027040 2.10244 15.49867 9.64592 -0.041004 -0.033815 0.026224 2.73582 1.17521 8.45266 -0.029893 -0.000060 0.013642 0.67628 14.85857 9.52107 0.071872 -0.019317 0.018962 1.55463 1.47297 9.36974 0.009787 -0.022890 -0.000780 7.93150 10.95804 8.67821 -0.028567 -0.030237 -0.034122 7.45717 6.35836 9.17274 0.024818 0.022826 -0.030482 6.38848 10.93030 8.67447 -0.009453 -0.010977 -0.009157 5.90587 6.43720 9.26645 0.035314 0.014238 0.006542 0.95644 9.97991 5.85520 -0.004273 0.000048 -0.002544 0.09132 5.98837 6.54418 0.003131 -0.012831 -0.006500 1.30691 11.10171 6.86938 -0.006828 0.009853 -0.004937 1.17236 4.95029 6.96119 0.004242 -0.001498 -0.008418 2.45166 7.71819 2.07815 0.062315 -0.008290 0.055789 3.86962 7.81747 2.75662 0.021024 -0.054593 0.014649 8.18339 -0.17745 1.45190 -0.006694 -0.012240 -0.007220 7.25993 -1.38430 0.96671 -0.000101 0.027526 0.013313 6.37919 1.85020 10.53974 -0.058355 0.045633 0.029313 4.99576 2.52337 10.78561 -0.024614 0.006385 0.011304 1.70728 2.57169 5.00091 -0.011861 -0.000127 0.000690 1.62075 13.42435 4.77160 -0.047684 -0.017618 -0.012576 0.89573 2.34392 3.65024 0.002588 0.015034 0.027040 1.06991 13.41984 3.18414 0.010168 -0.022436 0.032470 5.66578 6.85259 1.50807 0.029893 0.000060 -0.013642 6.29917 8.58473 0.31481 0.041004 0.033815 -0.026224 6.84697 6.55483 0.59099 -0.009787 0.022890 0.000780 7.72533 9.22483 0.43965 -0.071872 0.019317 -0.018962 0.94443 1.66944 0.78798 -0.024818 -0.022826 0.030482 0.47010 13.12536 1.28251 0.028567 0.030237 0.034122 2.49574 1.59060 0.69427 -0.035314 -0.014238 -0.006542 2.01312 13.15310 1.28625 0.009453 0.010977 0.009157 8.31028 2.03943 3.41655 -0.003131 0.012831 0.006500 7.44517 14.10349 4.10552 0.004273 -0.000048 0.002544 7.22924 3.07751 2.99954 -0.004242 0.001498 0.008418 7.09470 12.98169 3.09134 0.006828 -0.009853 0.004937 5.94994 0.30961 7.88258 -0.062315 0.008290 -0.055789 4.53198 0.21033 7.20410 -0.021024 0.054593 -0.014649 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000013 -0.000248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1304900634 eV energy without entropy= -680.1304900634 energy(sigma->0) = -680.13049006 d Force = 0.2303244E-02[ 0.632E-03, 0.397E-02] d Energy = 0.2836563E-02-0.533E-03 d Force = 0.1978526E+02[ 0.198E+02, 0.198E+02] d Ewald = 0.1978526E+02-0.241E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2276599E-02 (-0.6674306E-01) number of electron 559.9999981 magnetization augmentation part 34.7390459 magnetization free energy = -0.670511776290E+03 energy without entropy= -0.670511776290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1180684E-02 (-0.1527494E-02) number of electron 559.9999981 magnetization augmentation part 34.7389403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 1.0250 free energy = -0.670512956975E+03 energy without entropy= -0.670512956975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1180413E-03 (-0.4910047E-04) number of electron 559.9999981 magnetization augmentation part 34.7387609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 1.0784 1.5490 free energy = -0.670512838933E+03 energy without entropy= -0.670512838933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3799977E-04 (-0.2241188E-04) number of electron 559.9999981 magnetization augmentation part 34.7387609 magnetization free energy = -0.670512800934E+03 energy without entropy= -0.670512800934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8715 2 -39.1596 3 -38.3964 4 -38.5702 5 -38.8715 6 -39.1596 7 -38.5702 8 -38.3964 9 -42.4064 10 -42.7148 11 -43.5293 12 -43.2733 13 -43.5182 14 -43.5182 15 -43.2733 16 -43.5293 17 -97.8245 18 -98.3822 19 -98.3507 20 -98.8143 21 -98.3822 22 -97.8245 23 -98.8143 24 -98.3507 25 -97.2519 26 -97.2780 27 -97.3572 28 -96.8397 29 -97.2519 30 -97.2780 31 -96.8397 32 -97.3572 33 -77.6680 34 -78.6325 35 -77.7399 36 -78.0003 37 -77.1489 38 -78.0926 39 -77.3727 40 -77.7466 41 -78.1597 42 -78.5320 43 -78.4127 44 -78.4463 45 -77.6208 46 -78.1728 47 -77.7694 48 -78.1504 49 -79.3776 50 -80.0296 51 -78.4112 52 -78.8760 53 -78.3695 54 -78.0638 55 -78.0789 56 -79.1081 57 -78.6465 58 -78.7644 59 -77.7533 60 -78.6325 61 -77.6680 62 -78.0003 63 -77.7399 64 -78.0926 65 -77.1489 66 -77.7466 67 -77.3727 68 -78.5320 69 -78.1597 70 -78.4463 71 -78.4127 72 -78.1728 73 -77.6208 74 -78.1504 75 -77.7694 76 -79.3776 77 -80.0296 78 -78.8760 79 -78.4112 80 -78.0637 81 -78.3695 82 -79.1081 83 -78.0789 84 -78.7644 85 -78.6465 86 -77.7533 87 -42.4912 88 -43.0077 89 -43.6508 90 -43.6827 91 -42.2352 92 -42.0049 93 -41.3201 94 -42.3837 95 -41.2888 96 -41.6131 97 -41.6484 98 -41.6716 99 -41.8671 100 -42.5664 101 -41.3788 102 -42.4256 103 -42.3277 104 -42.1422 105 -42.0933 106 -42.2787 107 -41.6816 108 -41.6245 109 -42.4912 110 -43.0077 111 -43.6508 112 -43.6827 113 -42.0049 114 -42.2352 115 -42.3838 116 -41.3201 117 -41.6132 118 -41.2888 119 -41.6717 120 -41.6485 121 -42.5664 122 -41.8672 123 -42.4256 124 -41.3789 125 -42.1422 126 -42.3277 127 -42.2786 128 -42.0932 129 -41.6817 130 -41.6245 E-fermi : -3.3641 XC(G=0): -4.1670 alpha+bet : -3.3226 Fermi energy: -3.3641077958 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8875 2.00000 2 -31.8875 2.00000 3 -31.5951 2.00000 4 -31.5951 2.00000 5 -31.3070 2.00000 6 -31.3041 2.00000 7 -31.1220 2.00000 8 -31.1200 2.00000 9 -27.2293 2.00000 10 -27.2292 2.00000 11 -26.7757 2.00000 12 -26.7739 2.00000 13 -26.7305 2.00000 14 -26.7304 2.00000 15 -26.2473 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-0.009154 0.002668 1.07109 13.41952 3.18544 0.011303 -0.019839 0.027937 5.66454 6.85243 1.50653 0.024235 -0.001600 -0.000730 6.30004 8.58529 0.31389 0.014165 -0.010160 -0.020298 6.84735 6.55543 0.59262 0.004015 0.014247 -0.002261 7.72457 9.22455 0.44051 -0.024469 0.005152 -0.010288 0.94446 1.66926 0.78980 -0.002327 -0.010071 0.013990 0.47059 13.12728 1.28387 0.004070 0.005735 0.019989 2.49499 1.59002 0.69416 -0.000135 -0.028286 0.008340 2.01392 13.15249 1.28703 -0.006307 0.016301 0.011083 8.31003 2.04006 3.41623 -0.004278 0.017156 0.011363 7.44553 14.10296 4.10527 -0.001415 0.025257 0.003914 7.22976 3.07823 2.99964 -0.013935 0.005475 0.000829 7.09480 12.98108 3.09168 -0.005099 -0.010224 -0.017264 5.95088 0.31171 7.88050 -0.012665 0.053776 -0.016557 4.53163 0.21151 7.20615 0.030776 0.019170 -0.003876 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000005 -0.000250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1339964576 eV energy without entropy= -680.1339964576 energy(sigma->0) = -680.13399646 d Force = 0.3255537E-02[ 0.176E-02, 0.475E-02] d Energy = 0.3506394E-02-0.251E-03 d Force = 0.1066585E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1066584E+02 0.450E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003506 1 .order -0.003256 -0.004747 -0.001764 (g-gl).g = 0.129E-01 g.g = 0.139E-01 gl.gl = 0.249E-01 g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.224E-02 gamma = 0.51818 trial = 0.31475 opt step = 0.50097 (harmonic = 0.50097) maximal distance =0.00429864 next E = -680.134268 (d E = -0.00378) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8727108E-04 (-0.2328694E-01) number of electron 559.9999988 magnetization augmentation part 34.7413190 magnetization free energy = -0.670512926204E+03 energy without entropy= -0.670512926204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3965125E-03 (-0.5324492E-03) number of electron 559.9999988 magnetization augmentation part 34.7412878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.670513322717E+03 energy without entropy= -0.670513322717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.4947803E-04 (-0.1603262E-04) number of electron 559.9999988 magnetization augmentation part 34.7412878 magnetization free energy = -0.670513273239E+03 energy without entropy= -0.670513273239E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8754 2 -39.1593 3 -38.3978 4 -38.5730 5 -38.8754 6 -39.1593 7 -38.5730 8 -38.3978 9 -42.4106 10 -42.7205 11 -43.5273 12 -43.2786 13 -43.5164 14 -43.5164 15 -43.2786 16 -43.5273 17 -97.8245 18 -98.3844 19 -98.3521 20 -98.8127 21 -98.3844 22 -97.8245 23 -98.8127 24 -98.3521 25 -97.2524 26 -97.2791 27 -97.3587 28 -96.8410 29 -97.2524 30 -97.2791 31 -96.8410 32 -97.3587 33 -77.6706 34 -78.6304 35 -77.7408 36 -77.9952 37 -77.1416 38 -78.0852 39 -77.3754 40 -77.7489 41 -78.1561 42 -78.5222 43 -78.4204 44 -78.4425 45 -77.6260 46 -78.1894 47 -77.7693 48 -78.1584 49 -79.3804 50 -80.0298 51 -78.4158 52 -78.8807 53 -78.3746 54 -78.0629 55 -78.0790 56 -79.1059 57 -78.6502 58 -78.7690 59 -77.7519 60 -78.6304 61 -77.6706 62 -77.9952 63 -77.7408 64 -78.0852 65 -77.1416 66 -77.7489 67 -77.3753 68 -78.5222 69 -78.1561 70 -78.4425 71 -78.4204 72 -78.1894 73 -77.6260 74 -78.1584 75 -77.7693 76 -79.3804 77 -80.0298 78 -78.8807 79 -78.4158 80 -78.0628 81 -78.3746 82 -79.1060 83 -78.0790 84 -78.7690 85 -78.6502 86 -77.7519 87 -42.4931 88 -43.0137 89 -43.6529 90 -43.6776 91 -42.2459 92 -42.0120 93 -41.3240 94 -42.3934 95 -41.3036 96 -41.6164 97 -41.6616 98 -41.6733 99 -41.8731 100 -42.5595 101 -41.3772 102 -42.4301 103 -42.3351 104 -42.1437 105 -42.1021 106 -42.2829 107 -41.6936 108 -41.6139 109 -42.4931 110 -43.0138 111 -43.6530 112 -43.6776 113 -42.0119 114 -42.2458 115 -42.3935 116 -41.3241 117 -41.6164 118 -41.3036 119 -41.6733 120 -41.6617 121 -42.5594 122 -41.8731 123 -42.4301 124 -41.3773 125 -42.1437 126 -42.3351 127 -42.2829 128 -42.1021 129 -41.6937 130 -41.6139 E-fermi : -3.3657 XC(G=0): -4.1710 alpha+bet : -3.3226 Fermi energy: -3.3656596185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8872 2.00000 2 -31.8872 2.00000 3 -31.5989 2.00000 4 -31.5989 2.00000 5 -31.3098 2.00000 6 -31.3069 2.00000 7 -31.1233 2.00000 8 -31.1213 2.00000 9 -27.2282 2.00000 10 -27.2281 2.00000 11 -26.7807 2.00000 12 -26.7790 2.00000 13 -26.7327 2.00000 14 -26.7326 2.00000 15 -26.2461 2.00000 16 -26.2442 2.00000 17 -24.6993 2.00000 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interactions contributing to vdW energy: 1251847 Edisp (eV): -9.62130 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 104230.25549103563.04845************ -567.73096 218.25545 734.28860 Hartree113222.75799112844.27527************ -286.83077 25.14471 421.23402 E(xc) -2505.35374 -2507.67711 -2507.81510 -0.75539 0.30498 3.03777 Local ************************211783.68075 797.37163 -197.74386 -1054.64403 n-local -670.70968 -675.37305 -677.20772 -4.17466 5.97965 -2.30341 augment 150.31442 158.01686 166.31053 3.34064 -3.82942 -5.52257 Kinetic 10126.16386 10257.14695 10324.20903 60.94836 -47.30697 -97.48029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.16077 -10.38347 -7.98205 -0.77702 0.27088 0.64688 ------------------------------------------------------------------------------------- Total -0.74631 2.02683 -2.12462 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0.007073 6.30056 8.58562 0.31335 -0.001560 -0.036381 -0.016791 6.84757 6.55578 0.59359 0.012050 0.009047 -0.004004 7.72413 9.22439 0.44101 0.003414 -0.003318 -0.005083 0.94447 1.66915 0.79087 0.010780 -0.002840 0.004332 0.47088 13.12842 1.28467 -0.010767 -0.008802 0.011642 2.49455 1.58968 0.69410 0.020636 -0.036418 0.017060 2.01439 13.15212 1.28750 -0.015737 0.019643 0.012188 8.30988 2.04043 3.41605 -0.004878 0.019463 0.014019 7.44575 14.10265 4.10512 -0.004762 0.040269 0.004779 7.23008 3.07865 2.99969 -0.019768 0.007810 -0.003926 7.09486 12.98072 3.09189 -0.011973 -0.010379 -0.030131 5.95143 0.31296 7.87928 0.016080 0.080234 0.006358 4.53142 0.21221 7.20736 0.060249 -0.000646 0.002249 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000000 -0.000251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1345726112 eV energy without entropy= -680.1345726112 energy(sigma->0) = -680.13457261 d Force = 0.5751425E-03[ 0.106E-03, 0.104E-02] d Energy = 0.5761536E-03-0.101E-05 d Force = 0.6316880E+01[ 0.632E+01, 0.631E+01] d Ewald = 0.6316880E+01 0.487E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1357945E-02 (-0.7548886E-01) number of electron 559.9999998 magnetization augmentation part 34.7410039 magnetization free energy = -0.670514680662E+03 energy without entropy= -0.670514680662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1403917E-02 (-0.1634016E-02) number of electron 559.9999998 magnetization augmentation part 34.7419744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.670516084580E+03 energy without entropy= -0.670516084580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1019066E-03 (-0.4203489E-04) number of electron 559.9999998 magnetization augmentation part 34.7413511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 1.0602 1.8165 free energy = -0.670515982673E+03 energy without entropy= -0.670515982673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2083812E-04 (-0.2452574E-04) number of electron 559.9999998 magnetization augmentation part 34.7413511 magnetization free energy = -0.670515961835E+03 energy without entropy= -0.670515961835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8787 2 -39.1592 3 -38.4022 4 -38.5751 5 -38.8787 6 -39.1592 7 -38.5751 8 -38.4022 9 -42.4139 10 -42.7225 11 -43.5257 12 -43.2857 13 -43.5152 14 -43.5152 15 -43.2857 16 -43.5257 17 -97.8259 18 -98.3860 19 -98.3570 20 -98.8119 21 -98.3860 22 -97.8259 23 -98.8119 24 -98.3570 25 -97.2543 26 -97.2804 27 -97.3601 28 -96.8411 29 -97.2543 30 -97.2804 31 -96.8411 32 -97.3601 33 -77.6691 34 -78.6250 35 -77.7420 36 -77.9997 37 -77.1472 38 -78.0903 39 -77.3734 40 -77.7489 41 -78.1602 42 -78.5271 43 -78.4225 44 -78.4378 45 -77.6250 46 -78.1883 47 -77.7792 48 -78.1561 49 -79.3827 50 -80.0280 51 -78.4220 52 -78.8832 53 -78.3827 54 -78.0599 55 -78.0803 56 -79.1026 57 -78.6530 58 -78.7731 59 -77.7539 60 -78.6250 61 -77.6691 62 -77.9997 63 -77.7420 64 -78.0903 65 -77.1472 66 -77.7489 67 -77.3734 68 -78.5271 69 -78.1602 70 -78.4378 71 -78.4225 72 -78.1883 73 -77.6250 74 -78.1561 75 -77.7792 76 -79.3827 77 -80.0280 78 -78.8832 79 -78.4220 80 -78.0599 81 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251845 Edisp (eV): -9.62139 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 104219.85328103549.04840************ -568.01634 220.93550 734.36245 Hartree113210.96217112830.88102************ -286.83158 26.42210 421.44855 E(xc) -2505.35128 -2507.67862 -2507.81506 -0.75516 0.30804 3.04066 Local ************************211759.96151 797.58894 -201.63612 -1054.98168 n-local -670.74024 -675.46314 -677.33662 -4.16912 6.03821 -2.33147 augment 150.30097 158.01877 166.29446 3.34954 -3.84120 -5.52583 Kinetic 10126.08122 10257.27894 10324.08923 61.01550 -47.53198 -97.48320 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15869 -10.38588 -7.98592 -0.77908 0.27418 0.64680 ------------------------------------------------------------------------------------- Total -0.56074 2.02125 -2.46784 1.40270 0.96874 -0.82372 in kB -0.25337 0.91332 -1.11511 0.63382 0.43773 -0.37221 external pressure = -0.15 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 ----------------------------------------------------------------------------------------------- 0.400E+02 0.248E+02 0.215E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1373538537 eV energy without entropy= -680.1373538537 energy(sigma->0) = -680.13735385 d Force = 0.2653288E-02[ 0.173E-02, 0.358E-02] d Energy = 0.2781242E-02-0.128E-03 d Force = 0.1291456E+02[ 0.129E+02, 0.129E+02] d Ewald = 0.1291456E+02 0.383E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002781 1 .order -0.002653 -0.003579 -0.001727 (g-gl).g = 0.133E-01 g.g = 0.108E-01 gl.gl = 0.139E-01 g(Force) = 0.108E-01 g(Stress)= 0.000E+00 ortho = 0.571E-03 gamma = 0.95615 trial = 0.31567 opt step = 0.61005 (harmonic = 0.61005) maximal distance =0.00626611 next E = -680.138031 (d E = -0.00346) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2426891E-04 (-0.6628346E-01) number of electron 560.0000007 magnetization augmentation part 34.7407901 magnetization free energy = -0.670516006942E+03 energy without entropy= -0.670516006942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1271923E-02 (-0.1477576E-02) number of electron 560.0000007 magnetization augmentation part 34.7418361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 0.9837 free energy = -0.670517278865E+03 energy without entropy= -0.670517278865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8882183E-04 (-0.3652409E-04) number of electron 560.0000007 magnetization augmentation part 34.7418361 magnetization free energy = -0.670517190043E+03 energy without entropy= -0.670517190043E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8793 2 -39.1594 3 -38.4053 4 -38.5753 5 -38.8793 6 -39.1594 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interactions contributing to vdW energy: 1251833 Edisp (eV): -9.62147 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 104210.14223103535.98976************ -568.28241 223.42458 734.42257 Hartree113199.42695112817.69725************ -286.84136 27.60736 421.64478 E(xc) -2505.34527 -2507.67664 -2507.81312 -0.75520 0.31060 3.04338 Local ************************211737.17996 797.81599 -205.27851 -1055.28028 n-local -670.76927 -675.51469 -677.45100 -4.14339 6.11544 -2.33647 augment 150.29816 158.03227 166.29063 3.35825 -3.85112 -5.52812 Kinetic 10125.99741 10257.43854 10323.98804 61.08141 -47.74536 -97.48946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15675 -10.38812 -7.98954 -0.78100 0.27725 0.64672 ------------------------------------------------------------------------------------- Total -0.35180 2.16468 -2.76320 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8.58559 0.31117 -0.037887 -0.091693 -0.007677 6.84863 6.55715 0.59650 0.018369 0.001520 -0.014339 7.72283 9.22377 0.44245 0.100790 -0.029496 0.017099 0.94484 1.66872 0.79435 0.011710 0.003166 -0.004187 0.47147 13.13171 1.28754 0.009258 0.002030 0.013862 2.49378 1.58754 0.69440 0.011966 -0.014315 0.006361 2.01540 13.15156 1.28930 0.011511 -0.001780 -0.005633 8.30927 2.04216 3.41587 0.001021 0.015702 0.018785 7.44630 14.10287 4.10480 -0.002657 -0.000309 -0.004238 7.23047 3.08021 2.99976 -0.009013 0.005961 0.016216 7.09469 12.97929 3.09163 -0.003149 -0.004109 -0.019768 5.95364 0.31923 7.87562 0.005484 0.049814 -0.002920 4.53254 0.21439 7.21123 0.023609 0.007573 -0.014400 ----------------------------------------------------------------------------------- total drift: -0.000004 0.000006 -0.000252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1386636743 eV energy without entropy= -680.1386636743 energy(sigma->0) = -680.13866367 d Force = 0.1069906E-02[ 0.529E-03, 0.161E-02] d Energy = 0.1309821E-02-0.240E-03 d Force = 0.1205309E+02[ 0.121E+02, 0.120E+02] d Ewald = 0.1205309E+02-0.169E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2505873E-02 (-0.6380833E-01) number of electron 560.0000013 magnetization augmentation part 34.7346945 magnetization free energy = -0.670519784738E+03 energy without entropy= -0.670519784738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1237126E-02 (-0.1511435E-02) number of electron 560.0000013 magnetization augmentation part 34.7357269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 1.0483 free energy = -0.670521021864E+03 energy without entropy= -0.670521021864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1035199E-03 (-0.4366562E-04) number of electron 560.0000013 magnetization augmentation part 34.7356421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 1.0859 1.7000 free energy = -0.670520918344E+03 energy without entropy= -0.670520918344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1645993E-04 (-0.1939050E-04) number of electron 560.0000013 magnetization augmentation part 34.7356421 magnetization free energy = -0.670520901884E+03 energy without entropy= -0.670520901884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251823 Edisp (eV): -9.62109 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 104203.84243103529.53267************ -567.51352 225.30843 736.04901 Hartree113193.35829112811.14537************ -286.57701 28.66254 422.15452 E(xc) -2505.25252 -2507.57983 -2507.72995 -0.75526 0.31062 3.04706 Local ************************211730.82895 796.74314 -208.29638 -1057.43340 n-local -670.49754 -675.22512 -677.43380 -4.07978 6.19395 -2.22942 augment 150.25359 157.98098 166.26655 3.36822 -3.84897 -5.52692 Kinetic 10125.37256 10256.56603 10324.08163 61.07281 -47.83032 -97.66600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.15357 -10.39210 -7.99390 -0.78067 0.27898 0.64811 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0.001349 0.007658 1.07576 13.41768 3.19011 0.017311 -0.003384 -0.013473 5.66169 6.85182 1.50216 0.010658 0.001879 0.001284 6.30206 8.58392 0.31020 -0.014843 -0.036269 -0.013133 6.84936 6.55770 0.59735 0.002473 0.006522 -0.019392 7.72416 9.22300 0.44331 0.021315 -0.000671 -0.001421 0.94519 1.66861 0.79561 -0.024051 -0.013904 0.016678 0.47186 13.13301 1.28888 0.023264 0.012954 0.019629 2.49371 1.58646 0.69463 -0.015066 0.005674 -0.006230 2.01600 13.15131 1.28989 0.005174 0.001881 -0.004444 8.30905 2.04310 3.41615 0.005130 0.007214 0.013784 7.44646 14.10295 4.10460 -0.002194 -0.006808 -0.005447 7.23046 3.08091 3.00007 -0.016052 0.009784 0.005069 7.09457 12.97867 3.09118 0.012679 0.003563 0.010445 5.95459 0.32252 7.87417 -0.022647 0.012188 -0.025729 4.53340 0.21535 7.21244 -0.020562 0.027953 -0.028453 ----------------------------------------------------------------------------------- total drift: -0.000008 0.000004 -0.000253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1419949412 eV energy without entropy= -680.1419949412 energy(sigma->0) = -680.14199494 d Force = 0.3174095E-02[ 0.185E-02, 0.450E-02] d Energy = 0.3331267E-02-0.157E-03 d Force = 0.1074291E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1074292E+02-0.328E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003331 1 .order -0.003174 -0.004495 -0.001853 (g-gl).g = 0.671E-02 g.g = 0.109E-01 gl.gl = 0.108E-01 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho = 0.180E-02 gamma = 0.62171 trial = 0.37454 opt step = 0.63713 (harmonic = 0.63713) maximal distance =0.00559982 next E = -680.142487 (d E = -0.00382) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4732194E-03 (-0.3172382E-01) number of electron 560.0000016 magnetization augmentation part 34.7310834 magnetization free energy = -0.670521391563E+03 energy without entropy= -0.670521391563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6384899E-03 (-0.7824347E-03) number of electron 560.0000016 magnetization augmentation part 34.7318620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 1.0384 free energy = -0.670522030053E+03 energy without entropy= -0.670522030053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5919563E-04 (-0.2047146E-04) number of electron 560.0000016 magnetization augmentation part 34.7318620 magnetization free energy = -0.670521970858E+03 energy without entropy= -0.670521970858E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8759 2 -39.1547 3 -38.4066 4 -38.5701 5 -38.8759 6 -39.1547 7 -38.5701 8 -38.4066 9 -42.4095 10 -42.7122 11 -43.5325 12 -43.2857 13 -43.5142 14 -43.5142 15 -43.2857 16 -43.5325 17 -97.8267 18 -98.3910 19 -98.3644 20 -98.8091 21 -98.3910 22 -97.8267 23 -98.8091 24 -98.3644 25 -97.2513 26 -97.2764 27 -97.3542 28 -96.8350 29 -97.2513 30 -97.2764 31 -96.8350 32 -97.3542 33 -77.6878 34 -78.6164 35 -77.7373 36 -78.0061 37 -77.1576 38 -78.1086 39 -77.3758 40 -77.7602 41 -78.1718 42 -78.5321 43 -78.4203 44 -78.4424 45 -77.6170 46 -78.1696 47 -77.7831 48 -78.1400 49 -79.3845 50 -80.0333 51 -78.4242 52 -78.8748 53 -78.3750 54 -78.0654 55 -78.0898 56 -79.0972 57 -78.6467 58 -78.7791 59 -77.7510 60 -78.6164 61 -77.6878 62 -78.0061 63 -77.7373 64 -78.1086 65 -77.1576 66 -77.7602 67 -77.3757 68 -78.5321 69 -78.1718 70 -78.4424 71 -78.4203 72 -78.1696 73 -77.6170 74 -78.1400 75 -77.7831 76 -79.3845 77 -80.0333 78 -78.8748 79 -78.4242 80 -78.0654 81 -78.3750 82 -79.0972 83 -78.0898 84 -78.7791 85 -78.6467 86 -77.7510 87 -42.5064 88 -43.0011 89 -43.6475 90 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0.30951 0.000602 0.002854 -0.016625 6.84988 6.55808 0.59795 -0.010399 0.010833 -0.023533 7.72509 9.22247 0.44391 -0.032740 0.019326 -0.014051 0.94543 1.66853 0.79649 -0.048671 -0.025760 0.031110 0.47213 13.13392 1.28982 0.032445 0.020503 0.023452 2.49365 1.58571 0.69479 -0.032746 0.018924 -0.014148 2.01642 13.15114 1.29031 -0.000046 0.005375 -0.002939 8.30890 2.04376 3.41634 0.007693 0.001405 0.010590 7.44657 14.10300 4.10446 -0.001872 -0.010939 -0.006082 7.23045 3.08141 3.00030 -0.020250 0.012149 -0.001654 7.09449 12.97824 3.09086 0.023303 0.008799 0.031306 5.95525 0.32483 7.87316 -0.042296 -0.013673 -0.040743 4.53400 0.21603 7.21329 -0.052292 0.043030 -0.038812 ----------------------------------------------------------------------------------- total drift: -0.000011 0.000003 -0.000257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1427918155 eV energy without entropy= -680.1427918155 energy(sigma->0) = -680.14279182 d Force = 0.7354773E-03[ 0.172E-03, 0.130E-02] d Energy = 0.7968743E-03-0.614E-04 d Force = 0.7532238E+01[ 0.753E+01, 0.753E+01] d Ewald = 0.7532239E+01-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1412031E-02 (-0.3885464E-01) number of electron 560.0000021 magnetization augmentation part 34.7296003 magnetization free energy = -0.670523442085E+03 energy without entropy= -0.670523442085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7603341E-03 (-0.8970310E-03) number of electron 560.0000021 magnetization augmentation part 34.7303983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 0.9884 free energy = -0.670524202419E+03 energy without entropy= -0.670524202419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5932845E-04 (-0.2251442E-04) number of electron 560.0000021 magnetization augmentation part 34.7303983 magnetization free energy = -0.670524143090E+03 energy without entropy= -0.670524143090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8751 2 -39.1526 3 -38.4065 4 -38.5701 5 -38.8751 6 -39.1526 7 -38.5701 8 -38.4065 9 -42.4091 10 -42.7128 11 -43.5357 12 -43.2843 13 -43.5126 14 -43.5126 15 -43.2843 16 -43.5357 17 -97.8264 18 -98.3922 19 -98.3646 20 -98.8094 21 -98.3922 22 -97.8264 23 -98.8094 24 -98.3646 25 -97.2501 26 -97.2757 27 -97.3513 28 -96.8351 29 -97.2502 30 -97.2757 31 -96.8351 32 -97.3513 33 -77.6848 34 -78.6170 35 -77.7386 36 -78.0074 37 -77.1547 38 -78.1100 39 -77.3747 40 -77.7609 41 -78.1739 42 -78.5270 43 -78.4190 44 -78.4413 45 -77.6180 46 -78.1717 47 -77.7854 48 -78.1463 49 -79.3827 50 -80.0347 51 -78.4234 52 -78.8745 53 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194 -6.5179 2.00000 195 -6.4861 2.00000 196 -6.4854 2.00000 197 -6.4472 2.00000 198 -6.4439 2.00000 199 -6.3775 2.00000 200 -6.3677 2.00000 201 -6.3590 2.00000 202 -6.3242 2.00000 203 -6.2792 2.00000 204 -6.2763 2.00000 205 -6.2274 2.00000 206 -6.2099 2.00000 207 -6.1736 2.00000 208 -6.1347 2.00000 209 -6.0856 2.00000 210 -6.0701 2.00000 211 -6.0458 2.00000 212 -6.0199 2.00000 213 -6.0134 2.00000 214 -5.9180 2.00000 215 -5.8741 2.00000 216 -5.8547 2.00000 217 -5.8038 2.00000 218 -5.7474 2.00000 219 -5.6896 2.00000 220 -5.6774 2.00000 221 -5.6345 2.00000 222 -5.6315 2.00000 223 -5.6080 2.00000 224 -5.5643 2.00000 225 -5.5068 2.00000 226 -5.4876 2.00000 227 -5.4623 2.00000 228 -5.4342 2.00000 229 -5.3755 2.00000 230 -5.2599 2.00000 231 -5.2479 2.00000 232 -5.2299 2.00000 233 -5.2209 2.00000 234 -5.2144 2.00000 235 -5.1528 2.00000 236 -5.1280 2.00000 237 -5.0830 2.00000 238 -5.0681 2.00000 239 -5.0481 2.00000 240 -5.0224 2.00000 241 -4.9673 2.00000 242 -4.9531 2.00000 243 -4.8996 2.00000 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0.00000 295 2.9508 0.00000 296 3.0082 0.00000 297 3.0620 0.00000 298 3.0639 0.00000 299 3.1635 0.00000 300 3.1925 0.00000 301 3.2068 0.00000 302 3.2328 0.00000 303 3.2910 0.00000 304 3.2915 0.00000 305 3.3329 0.00000 306 3.3529 0.00000 307 3.4456 0.00000 308 3.4742 0.00000 309 3.4945 0.00000 310 3.5382 0.00000 311 3.5632 0.00000 312 3.5707 0.00000 313 3.6175 0.00000 314 3.6282 0.00000 315 3.7004 0.00000 316 3.7006 0.00000 317 3.7968 0.00000 318 3.8407 0.00000 319 3.8796 0.00000 320 3.9456 0.00000 321 3.9477 0.00000 322 3.9690 0.00000 323 3.9932 0.00000 324 4.0522 0.00000 325 4.0675 0.00000 326 4.1399 0.00000 327 4.1418 0.00000 328 4.1566 0.00000 329 4.1624 0.00000 330 4.2190 0.00000 331 4.2321 0.00000 332 4.2762 0.00000 333 4.2803 0.00000 334 4.3134 0.00000 335 4.3223 0.00000 336 4.3630 0.00000 337 4.3725 0.00000 338 4.3862 0.00000 339 4.4143 0.00000 340 4.4517 0.00000 341 4.4916 0.00000 342 4.5204 0.00000 343 4.5307 0.00000 344 4.5586 0.00000 345 4.5912 0.00000 346 4.6144 0.00000 347 4.6184 0.00000 348 4.6507 0.00000 349 4.6709 0.00000 350 4.6891 0.00000 351 4.7146 0.00000 352 4.7152 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8807 2.00000 2 -31.8807 2.00000 3 -31.5985 2.00000 4 -31.5985 2.00000 5 -31.3070 2.00000 6 -31.3041 2.00000 7 -31.1318 2.00000 8 -31.1298 2.00000 9 -27.2146 2.00000 10 -27.2145 2.00000 11 -26.7819 2.00000 12 -26.7803 2.00000 13 -26.7359 2.00000 14 -26.7357 2.00000 15 -26.2439 2.00000 16 -26.2420 2.00000 17 -24.7060 2.00000 18 -24.7059 2.00000 19 -23.9726 2.00000 20 -23.9725 2.00000 21 -23.7799 2.00000 22 -23.7798 2.00000 23 -23.6238 2.00000 24 -23.5112 2.00000 25 -23.4505 2.00000 26 -23.4069 2.00000 27 -23.3775 2.00000 28 -23.3620 2.00000 29 -23.2390 2.00000 30 -23.2356 2.00000 31 -23.1578 2.00000 32 -23.1367 2.00000 33 -23.1119 2.00000 34 -23.1095 2.00000 35 -23.0239 2.00000 36 -23.0162 2.00000 37 -22.8166 2.00000 38 -22.8164 2.00000 39 -22.7283 2.00000 40 -22.7278 2.00000 41 -22.6922 2.00000 42 -22.6829 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0.001220 7.25792 -1.38653 0.97101 -0.017052 0.020448 0.003479 6.36354 1.85778 10.55425 -0.023009 0.027345 0.031178 4.98515 2.53645 10.78613 -0.033227 0.034152 0.014622 1.70642 2.57063 5.00183 -0.015163 0.012111 -0.003152 1.62131 13.41866 4.77921 -0.034504 -0.009844 -0.005605 0.89475 2.34452 3.65194 0.005974 0.020025 0.024316 1.07786 13.41695 3.19111 0.003005 -0.004665 0.013833 5.66118 6.85163 1.50096 0.008360 0.004584 -0.006168 6.30195 8.58161 0.30868 0.013908 0.031413 -0.018344 6.85029 6.55857 0.59833 -0.010643 0.008924 -0.025402 7.72571 9.22211 0.44437 -0.060140 0.027680 -0.020133 0.94522 1.66822 0.79765 -0.039674 -0.021663 0.026168 0.47271 13.13501 1.29097 0.026701 0.017616 0.021065 2.49329 1.58514 0.69482 -0.021267 0.013768 -0.007728 2.01683 13.15102 1.29069 -0.001413 0.007598 -0.001445 8.30882 2.04443 3.41663 0.008223 -0.001586 0.006771 7.44666 14.10296 4.10426 -0.002843 -0.008762 -0.006663 7.23025 3.08201 3.00050 -0.024250 0.012959 -0.010026 7.09463 12.97789 3.09084 0.021342 0.010134 0.029270 5.95551 0.32699 7.87177 -0.018586 0.004718 -0.024008 4.53410 0.21711 7.21378 -0.030129 0.024456 -0.034823 ----------------------------------------------------------------------------------- total drift: -0.000015 0.000002 -0.000262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1451478953 eV energy without entropy= -680.1451478952 energy(sigma->0) = -680.14514790 d Force = 0.2350403E-02[ 0.194E-02, 0.276E-02] d Energy = 0.2356080E-02-0.568E-05 d Force = 0.4866595E+01[ 0.487E+01, 0.487E+01] d Ewald = 0.4866594E+01 0.333E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002356 1 .order -0.002350 -0.002764 -0.001937 (g-gl).g = 0.147E-01 g.g = 0.134E-01 gl.gl = 0.109E-01 g(Force) = 0.134E-01 g(Stress)= 0.000E+00 ortho = 0.655E-03 gamma = 1.34798 trial = 0.19322 opt step = 0.64594 (harmonic = 0.64594) maximal distance =0.00722675 next E = -680.147412 (d E = -0.00462) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2171451E-02 (-0.2139210E+00) number of electron 560.0000029 magnetization augmentation part 34.7257466 magnetization free energy = -0.670522030968E+03 energy without entropy= -0.670522030968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4258001E-02 (-0.4954920E-02) number of electron 560.0000029 magnetization augmentation part 34.7274928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.670526288969E+03 energy without entropy= -0.670526288969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3245550E-03 (-0.1314572E-03) number of electron 560.0000029 magnetization augmentation part 34.7271870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 1.0396 1.8114 free energy = -0.670525964414E+03 energy without entropy= -0.670525964414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8385148E-04 (-0.9122393E-04) number of electron 560.0000029 magnetization augmentation part 34.7271870 magnetization free energy = -0.670525880562E+03 energy without entropy= -0.670525880562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8763 2 -39.1485 3 -38.4080 4 -38.5774 5 -38.8763 6 -39.1485 7 -38.5774 8 -38.4080 9 -42.4139 10 -42.7247 11 -43.5429 12 -43.2835 13 -43.5061 14 -43.5061 15 -43.2835 16 -43.5429 17 -97.8256 18 -98.3980 19 -98.3636 20 -98.8096 21 -98.3980 22 -97.8256 23 -98.8096 24 -98.3636 25 -97.2501 26 -97.2763 27 -97.3467 28 -96.8399 29 -97.2501 30 -97.2763 31 -96.8399 32 -97.3467 33 -77.6790 34 -78.6199 35 -77.7425 36 -78.0130 37 -77.1380 38 -78.1088 39 -77.3746 40 -77.7582 41 -78.1720 42 -78.5172 43 -78.4170 44 -78.4343 45 -77.6290 46 -78.1845 47 -77.7905 48 -78.1654 49 -79.3787 50 -80.0355 51 -78.4226 52 -78.8819 53 -78.3622 54 -78.0717 55 -78.1006 56 -79.0970 57 -78.6482 58 -78.7927 59 -77.7460 60 -78.6199 61 -77.6790 62 -78.0130 63 -77.7425 64 -78.1088 65 -77.1380 66 -77.7582 67 -77.3746 68 -78.5172 69 -78.1720 70 -78.4343 71 -78.4170 72 -78.1845 73 -77.6290 74 -78.1654 75 -77.7905 76 -79.3787 77 -80.0355 78 -78.8819 79 -78.4226 80 -78.0717 81 -78.3622 82 -79.0970 83 -78.1006 84 -78.7927 85 -78.6482 86 -77.7460 87 -42.5004 88 -42.9985 89 -43.6617 90 -43.6715 91 -42.2334 92 -41.9885 93 -41.3295 94 -42.3787 95 -41.2547 96 -41.6249 97 -41.6054 98 -41.6628 99 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-4.2761 2.00000 272 -4.2383 2.00000 273 -4.1678 2.00000 274 -4.1531 2.00000 275 -4.1187 2.00000 276 -4.1121 2.00000 277 -3.9890 2.00000 278 -3.9747 2.00000 279 -3.7077 2.00000 280 -3.7046 2.00000 281 0.7068 0.00000 282 0.9371 0.00000 283 1.3550 0.00000 284 1.4384 0.00000 285 1.8550 0.00000 286 1.8553 0.00000 287 2.1166 0.00000 288 2.4992 0.00000 289 2.6735 0.00000 290 2.7216 0.00000 291 2.7481 0.00000 292 2.7584 0.00000 293 2.7664 0.00000 294 2.8754 0.00000 295 2.9318 0.00000 296 3.0073 0.00000 297 3.0588 0.00000 298 3.0608 0.00000 299 3.1608 0.00000 300 3.1895 0.00000 301 3.2048 0.00000 302 3.2312 0.00000 303 3.2851 0.00000 304 3.2887 0.00000 305 3.3308 0.00000 306 3.3502 0.00000 307 3.4416 0.00000 308 3.4541 0.00000 309 3.4917 0.00000 310 3.5336 0.00000 311 3.5560 0.00000 312 3.5694 0.00000 313 3.6026 0.00000 314 3.6213 0.00000 315 3.6922 0.00000 316 3.6965 0.00000 317 3.7884 0.00000 318 3.8366 0.00000 319 3.8784 0.00000 320 3.9431 0.00000 321 3.9435 0.00000 322 3.9693 0.00000 323 3.9894 0.00000 324 4.0446 0.00000 325 4.0627 0.00000 326 4.1380 0.00000 327 4.1380 0.00000 328 4.1489 0.00000 329 4.1603 0.00000 330 4.2144 0.00000 331 4.2313 0.00000 332 4.2731 0.00000 333 4.2738 0.00000 334 4.3101 0.00000 335 4.3164 0.00000 336 4.3556 0.00000 337 4.3656 0.00000 338 4.3824 0.00000 339 4.4058 0.00000 340 4.4424 0.00000 341 4.4880 0.00000 342 4.5148 0.00000 343 4.5254 0.00000 344 4.5515 0.00000 345 4.5883 0.00000 346 4.6112 0.00000 347 4.6125 0.00000 348 4.6470 0.00000 349 4.6678 0.00000 350 4.6810 0.00000 351 4.7027 0.00000 352 4.7063 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8768 2.00000 2 -31.8768 2.00000 3 -31.5997 2.00000 4 -31.5997 2.00000 5 -31.3143 2.00000 6 -31.3114 2.00000 7 -31.1332 2.00000 8 -31.1313 2.00000 9 -27.2192 2.00000 10 -27.2191 2.00000 11 -26.7781 2.00000 12 -26.7764 2.00000 13 -26.7352 2.00000 14 -26.7350 2.00000 15 -26.2439 2.00000 16 -26.2420 2.00000 17 -24.7035 2.00000 18 -24.7035 2.00000 19 -23.9686 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-0.003029 1.44550 5.85986 1.72453 -0.048958 -0.039593 -0.032287 1.24483 10.84125 1.59457 -0.073746 0.006483 -0.006456 8.63242 6.24766 1.32369 0.033793 -0.004922 0.010761 9.04541 9.17778 1.58469 -0.021767 -0.020426 -0.000016 3.84061 1.39538 1.88041 0.007627 0.024287 0.025638 4.56302 14.78981 1.49129 -0.021878 0.005056 -0.012612 5.91999 2.50021 1.77455 -0.001170 0.024261 -0.002918 6.08340 12.90904 1.64564 -0.022345 0.018330 0.028697 9.39827 5.42017 3.47332 -0.015226 -0.019549 0.019765 9.38029 10.58113 3.53321 0.009675 0.004408 0.034702 4.29650 3.20145 3.49581 -0.003106 -0.005059 0.063201 4.32906 13.24376 3.35333 0.017656 -0.001194 -0.004470 7.32864 -0.40863 0.98014 0.004030 -0.010547 0.000646 5.94371 2.71458 10.79096 -0.054283 -0.016170 -0.031388 1.10714 3.02846 4.33891 0.007898 -0.046931 -0.009842 0.85635 13.27543 4.17576 0.043292 0.029727 -0.030358 5.95150 6.95909 0.56178 0.018530 0.002792 0.026937 6.78374 9.46542 0.19289 0.091174 -0.193767 0.032407 1.70820 2.05803 0.31465 -0.004629 0.008680 0.010906 1.23444 13.67346 1.60237 0.018360 -0.028027 0.019395 7.83140 2.85265 3.74521 0.015748 0.015801 0.025277 7.56907 13.14065 3.94323 -0.006888 -0.009358 -0.016452 5.34465 -0.28887 7.42904 -0.073253 0.035026 -0.020413 0.22311 8.20641 8.51452 -0.000280 -0.005413 0.005422 1.14482 9.41506 8.98859 0.018315 -0.006164 -0.003714 2.04227 6.16798 -0.59781 0.016997 -0.012164 -0.028094 3.42068 5.48715 -0.82621 -0.022419 -0.044750 -0.013519 6.78038 10.66623 5.17925 0.040136 0.010485 0.004493 6.69551 5.45744 4.95826 0.022173 -0.017691 0.012071 7.32116 10.66735 6.76849 0.016550 0.006683 -0.055529 7.50714 5.68340 6.30834 -0.006418 -0.016434 -0.019394 2.09978 15.50445 9.65399 -0.045359 -0.098614 0.022318 2.74090 1.17634 8.46122 -0.005449 -0.006623 0.010591 0.67445 14.86212 9.51526 0.123649 -0.047081 0.034416 1.55034 1.46810 9.36152 0.009875 -0.004086 0.029748 7.92755 10.94583 8.66705 -0.013484 -0.010199 -0.014956 7.45687 6.36032 9.16035 0.016460 0.010794 -0.013238 6.38381 10.93266 8.66914 0.002827 -0.011142 -0.001114 5.90915 6.44401 9.26584 -0.007183 -0.000958 -0.007289 0.95472 9.98056 5.85692 0.005401 0.003031 0.007958 0.09296 5.98180 6.54342 -0.009309 0.008840 0.002724 1.30666 11.10633 6.86994 -0.015647 -0.012758 -0.022514 1.17181 4.94438 6.95974 0.035434 -0.015038 0.032199 2.44548 7.69575 2.09220 -0.040185 -0.049490 -0.016943 3.86725 7.80818 2.74582 -0.026807 0.021898 0.023971 8.17849 -0.17861 1.44620 0.000280 0.005413 -0.005422 7.25679 -1.38726 0.97213 -0.018315 0.006164 0.003714 6.35933 1.85982 10.55853 -0.016997 0.012164 0.028094 4.98092 2.54065 10.78694 0.022419 0.044750 0.013519 1.70609 2.57036 5.00246 -0.022173 0.017691 -0.012071 1.62123 13.41717 4.78148 -0.040136 -0.010485 -0.004493 0.89446 2.34440 3.65238 0.006418 0.016434 0.019394 1.08044 13.41605 3.19223 -0.016550 -0.006683 0.055529 5.66070 6.85146 1.49950 0.005449 0.006623 -0.010591 6.30183 8.57895 0.30673 0.045359 0.098614 -0.022318 6.85126 6.55970 0.59920 -0.009875 0.004086 -0.029748 7.72715 9.22128 0.44546 -0.123649 0.047081 -0.034416 0.94473 1.66748 0.80037 -0.016460 -0.010794 0.013238 0.47406 13.13757 1.29367 0.013484 0.010199 0.014956 2.49245 1.58379 0.69488 0.007183 0.000958 0.007289 2.01780 13.15074 1.29158 -0.002827 0.011142 0.001114 8.30864 2.04600 3.41730 0.009309 -0.008840 -0.002724 7.44688 14.10284 4.10380 -0.005401 -0.003031 -0.007958 7.22979 3.08342 3.00098 -0.035434 0.015038 -0.032199 7.09494 12.97707 3.09078 0.015647 0.012758 0.022514 5.95612 0.33205 7.86852 0.040185 0.049490 0.016943 4.53435 0.21962 7.21491 0.026807 -0.021898 -0.023971 ----------------------------------------------------------------------------------- total drift: -0.000024 -0.000002 -0.000275 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1473002262 eV energy without entropy= -680.1473002262 energy(sigma->0) = -680.14730023 d Force = 0.1737689E-02[-0.106E-02, 0.454E-02] d Energy = 0.2152331E-02-0.415E-03 d Force = 0.1141344E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1141343E+02 0.165E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1367666E-02 (-0.4610150E-01) number of electron 560.0000032 magnetization augmentation part 34.7290005 magnetization free energy = -0.670527332080E+03 energy without entropy= -0.670527332080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9260112E-03 (-0.1098714E-02) number of electron 560.0000032 magnetization augmentation part 34.7291345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.670528258091E+03 energy without entropy= -0.670528258091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6221131E-04 (-0.2727024E-04) number of electron 560.0000032 magnetization augmentation part 34.7291345 magnetization free energy = -0.670528195880E+03 energy without entropy= -0.670528195880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8759 2 -39.1467 3 -38.4087 4 -38.5786 5 -38.8759 6 -39.1467 7 -38.5786 8 -38.4087 9 -42.4155 10 -42.7277 11 -43.5450 12 -43.2863 13 -43.5047 14 -43.5047 15 -43.2863 16 -43.5450 17 -97.8249 18 -98.3972 19 -98.3630 20 -98.8111 21 -98.3972 22 -97.8249 23 -98.8111 24 -98.3630 25 -97.2493 26 -97.2765 27 -97.3442 28 -96.8391 29 -97.2493 30 -97.2765 31 -96.8391 32 -97.3442 33 -77.6727 34 -78.6212 35 -77.7427 36 -78.0116 37 -77.1511 38 -78.1121 39 -77.3669 40 -77.7639 41 -78.1743 42 -78.5176 43 -78.4200 44 -78.4411 45 -77.6197 46 -78.1802 47 -77.7902 48 -78.1598 49 -79.3776 50 -80.0381 51 -78.4265 52 -78.8834 53 -78.3614 54 -78.0735 55 -78.1052 56 -79.0954 57 -78.6499 58 -78.7964 59 -77.7410 60 -78.6212 61 -77.6727 62 -78.0116 63 -77.7427 64 -78.1121 65 -77.1511 66 -77.7639 67 -77.3669 68 -78.5176 69 -78.1743 70 -78.4411 71 -78.4200 72 -78.1802 73 -77.6197 74 -78.1598 75 -77.7902 76 -79.3776 77 -80.0381 78 -78.8834 79 -78.4265 80 -78.0735 81 -78.3614 82 -79.0954 83 -78.1052 84 -78.7964 85 -78.6499 86 -77.7410 87 -42.4974 88 -43.0009 89 -43.6645 90 -43.6762 91 -42.2392 92 -41.9920 93 -41.3321 94 -42.3870 95 -41.2646 96 -41.6273 97 -41.6193 98 -41.6654 99 -41.8918 100 -42.5417 101 -41.4021 102 -42.4229 103 -42.3258 104 -42.1795 105 -42.0850 106 -42.3079 107 -41.6700 108 -41.6148 109 -42.4974 110 -43.0009 111 -43.6646 112 -43.6762 113 -41.9920 114 -42.2392 115 -42.3870 116 -41.3321 117 -41.6274 118 -41.2646 119 -41.6654 120 -41.6193 121 -42.5417 122 -41.8918 123 -42.4229 124 -41.4022 125 -42.1796 126 -42.3258 127 -42.3079 128 -42.0850 129 -41.6701 130 -41.6148 E-fermi : -3.3624 XC(G=0): -4.1663 alpha+bet : -3.3226 Fermi energy: -3.3623840006 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8751 2.00000 2 -31.8751 2.00000 3 -31.5993 2.00000 4 -31.5993 2.00000 5 -31.3155 2.00000 6 -31.3126 2.00000 7 -31.1338 2.00000 8 -31.1319 2.00000 9 -27.2208 2.00000 10 -27.2207 2.00000 11 -26.7781 2.00000 12 -26.7764 2.00000 13 -26.7358 2.00000 14 -26.7357 2.00000 15 -26.2442 2.00000 16 -26.2423 2.00000 17 -24.7067 2.00000 18 -24.7067 2.00000 19 -23.9675 2.00000 20 -23.9675 2.00000 21 -23.7773 2.00000 22 -23.7772 2.00000 23 -23.6336 2.00000 24 -23.5187 2.00000 25 -23.4664 2.00000 26 -23.4062 2.00000 27 -23.3953 2.00000 28 -23.3671 2.00000 29 -23.2430 2.00000 30 -23.2359 2.00000 31 -23.1629 2.00000 32 -23.1542 2.00000 33 -23.1022 2.00000 34 -23.1011 2.00000 35 -23.0436 2.00000 36 -23.0361 2.00000 37 -22.8163 2.00000 38 -22.8133 2.00000 39 -22.7236 2.00000 40 -22.7212 2.00000 41 -22.6841 2.00000 42 -22.6808 2.00000 43 -22.6710 2.00000 44 -22.6682 2.00000 45 -22.6315 2.00000 46 -22.6215 2.00000 47 -22.5565 2.00000 48 -22.5545 2.00000 49 -22.5530 2.00000 50 -22.5501 2.00000 51 -22.4450 2.00000 52 -22.4448 2.00000 53 -22.4187 2.00000 54 -22.4109 2.00000 55 -22.2664 2.00000 56 -22.2656 2.00000 57 -22.1009 2.00000 58 -22.1007 2.00000 59 -22.0315 2.00000 60 -22.0283 2.00000 61 -21.9680 2.00000 62 -21.9659 2.00000 63 -17.0513 2.00000 64 -17.0511 2.00000 65 -16.9223 2.00000 66 -16.9197 2.00000 67 -16.8775 2.00000 68 -16.8774 2.00000 69 -16.4989 2.00000 70 -16.4975 2.00000 71 -15.4492 2.00000 72 -15.4476 2.00000 73 -15.3646 2.00000 74 -15.3642 2.00000 75 -15.3228 2.00000 76 -15.3222 2.00000 77 -15.1321 2.00000 78 -15.1318 2.00000 79 -15.0886 2.00000 80 -15.0884 2.00000 81 -15.0750 2.00000 82 -15.0749 2.00000 83 -14.8949 2.00000 84 -14.8701 2.00000 85 -14.8449 2.00000 86 -14.8375 2.00000 87 -14.8131 2.00000 88 -14.7872 2.00000 89 -14.6722 2.00000 90 -14.6676 2.00000 91 -14.6617 2.00000 92 -14.6581 2.00000 93 -14.6260 2.00000 94 -14.5986 2.00000 95 -12.9341 2.00000 96 -12.9268 2.00000 97 -12.6689 2.00000 98 -12.6534 2.00000 99 -12.5574 2.00000 100 -12.5377 2.00000 101 -12.3237 2.00000 102 -12.3120 2.00000 103 -11.9817 2.00000 104 -11.9742 2.00000 105 -11.7950 2.00000 106 -11.7863 2.00000 107 -11.5378 2.00000 108 -11.4508 2.00000 109 -11.4449 2.00000 110 -11.3915 2.00000 111 -11.3882 2.00000 112 -11.3710 2.00000 113 -11.2298 2.00000 114 -11.1799 2.00000 115 -11.1187 2.00000 116 -11.0366 2.00000 117 -10.6982 2.00000 118 -10.6867 2.00000 119 -10.6707 2.00000 120 -10.6652 2.00000 121 -10.5605 2.00000 122 -10.5550 2.00000 123 -10.5044 2.00000 124 -10.4610 2.00000 125 -10.3772 2.00000 126 -10.3747 2.00000 127 -10.3274 2.00000 128 -10.3110 2.00000 129 -10.2420 2.00000 130 -10.2401 2.00000 131 -10.1235 2.00000 132 -10.0013 2.00000 133 -9.9567 2.00000 134 -9.9469 2.00000 135 -9.9152 2.00000 136 -9.8692 2.00000 137 -9.8554 2.00000 138 -9.8050 2.00000 139 -9.7373 2.00000 140 -9.6121 2.00000 141 -9.4370 2.00000 142 -9.4227 2.00000 143 -9.3702 2.00000 144 -9.3588 2.00000 145 -9.2907 2.00000 146 -9.2837 2.00000 147 -9.2768 2.00000 148 -9.2714 2.00000 149 -9.0034 2.00000 150 -8.8696 2.00000 151 -8.8363 2.00000 152 -8.8135 2.00000 153 -8.7995 2.00000 154 -8.7642 2.00000 155 -8.7364 2.00000 156 -8.6041 2.00000 157 -8.5990 2.00000 158 -8.4579 2.00000 159 -8.3486 2.00000 160 -8.1956 2.00000 161 -8.1888 2.00000 162 -8.1781 2.00000 163 -8.1329 2.00000 164 -7.9524 2.00000 165 -7.8821 2.00000 166 -7.8689 2.00000 167 -7.5762 2.00000 168 -7.5527 2.00000 169 -7.3148 2.00000 170 -7.3130 2.00000 171 -7.2294 2.00000 172 -7.2101 2.00000 173 -7.1904 2.00000 174 -7.1774 2.00000 175 -7.1332 2.00000 176 -7.1123 2.00000 177 -7.0426 2.00000 178 -7.0283 2.00000 179 -7.0193 2.00000 180 -6.9290 2.00000 181 -6.8795 2.00000 182 -6.8387 2.00000 183 -6.8235 2.00000 184 -6.8020 2.00000 185 -6.7623 2.00000 186 -6.7406 2.00000 187 -6.7306 2.00000 188 -6.7269 2.00000 189 -6.6889 2.00000 190 -6.6569 2.00000 191 -6.6343 2.00000 192 -6.5804 2.00000 193 -6.5306 2.00000 194 -6.5177 2.00000 195 -6.4888 2.00000 196 -6.4879 2.00000 197 -6.4475 2.00000 198 -6.4426 2.00000 199 -6.3756 2.00000 200 -6.3693 2.00000 201 -6.3610 2.00000 202 -6.3279 2.00000 203 -6.2797 2.00000 204 -6.2748 2.00000 205 -6.2248 2.00000 206 -6.2074 2.00000 207 -6.1751 2.00000 208 -6.1344 2.00000 209 -6.0912 2.00000 210 -6.0718 2.00000 211 -6.0449 2.00000 212 -6.0190 2.00000 213 -6.0134 2.00000 214 -5.9247 2.00000 215 -5.8735 2.00000 216 -5.8530 2.00000 217 -5.8015 2.00000 218 -5.7432 2.00000 219 -5.6909 2.00000 220 -5.6793 2.00000 221 -5.6374 2.00000 222 -5.6356 2.00000 223 -5.6107 2.00000 224 -5.5638 2.00000 225 -5.5051 2.00000 226 -5.4838 2.00000 227 -5.4625 2.00000 228 -5.4303 2.00000 229 -5.3761 2.00000 230 -5.2630 2.00000 231 -5.2467 2.00000 232 -5.2286 2.00000 233 -5.2201 2.00000 234 -5.2143 2.00000 235 -5.1554 2.00000 236 -5.1295 2.00000 237 -5.0794 2.00000 238 -5.0650 2.00000 239 -5.0443 2.00000 240 -5.0207 2.00000 241 -4.9688 2.00000 242 -4.9542 2.00000 243 -4.9014 2.00000 244 -4.8965 2.00000 245 -4.8910 2.00000 246 -4.8861 2.00000 247 -4.8674 2.00000 248 -4.8577 2.00000 249 -4.8179 2.00000 250 -4.8130 2.00000 251 -4.7952 2.00000 252 -4.7780 2.00000 253 -4.7615 2.00000 254 -4.7401 2.00000 255 -4.7135 2.00000 256 -4.7128 2.00000 257 -4.7041 2.00000 258 -4.6922 2.00000 259 -4.6492 2.00000 260 -4.6382 2.00000 261 -4.5069 2.00000 262 -4.5056 2.00000 263 -4.4714 2.00000 264 -4.4559 2.00000 265 -4.3935 2.00000 266 -4.3786 2.00000 267 -4.3694 2.00000 268 -4.3675 2.00000 269 -4.3508 2.00000 270 -4.3411 2.00000 271 -4.2747 2.00000 272 -4.2370 2.00000 273 -4.1658 2.00000 274 -4.1511 2.00000 275 -4.1153 2.00000 276 -4.1085 2.00000 277 -3.9917 2.00000 278 -3.9774 2.00000 279 -3.7081 2.00000 280 -3.7049 2.00000 281 0.7068 0.00000 282 0.9370 0.00000 283 1.3550 0.00000 284 1.4390 0.00000 285 1.8543 0.00000 286 1.8544 0.00000 287 2.1165 0.00000 288 2.4991 0.00000 289 2.6730 0.00000 290 2.7213 0.00000 291 2.7481 0.00000 292 2.7589 0.00000 293 2.7664 0.00000 294 2.8755 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-.272E-03 -.398E-12 -.405E-12 0.495E-11 0.266E-14 -.142E-13 -.444E-14 0.247E-05 0.957E-06 -.691E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43292 7.99402 3.93527 -0.005919 0.016713 -0.003247 5.46240 8.43803 6.21393 0.009244 0.005324 0.002577 5.60065 13.28234 6.15530 -0.002547 0.007282 0.000713 5.70161 2.59230 5.73810 -0.001479 0.011784 -0.005182 -0.03132 0.03378 6.02545 0.005919 -0.016713 0.003247 2.93920 -0.41023 3.74679 -0.009244 -0.005324 -0.002577 2.69999 5.43550 4.22263 0.001479 -0.011784 0.005182 2.80095 10.80106 3.80542 0.002547 -0.007282 -0.000713 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93076 4.03849 0.72014 0.014712 -0.012690 0.004444 1.79719 13.07052 8.54353 -0.005381 -0.007802 -0.000458 5.67188 0.34399 1.86203 0.009971 0.017670 0.007382 2.72972 7.68381 8.09869 -0.009971 -0.017670 -0.007382 6.60441 11.01288 1.41720 0.005381 0.007802 0.000458 6.47084 3.98931 9.24058 -0.014712 0.012690 -0.004444 8.50821 13.55940 7.93764 -0.029714 0.020729 0.025102 8.39572 2.62480 7.97132 0.016832 -0.005345 0.008669 3.77342 10.73393 8.05175 -0.015965 0.034155 0.027118 3.92223 5.26141 7.84259 0.005464 0.055822 0.066452 0.00588 5.40300 1.98940 -0.016832 0.005345 -0.008669 -0.10660 10.52400 2.02308 0.029714 -0.020729 -0.025102 4.47938 2.76639 2.11814 -0.005464 -0.055822 -0.066452 4.62818 13.34947 1.90898 0.015965 -0.034155 -0.027118 2.16288 8.09613 5.81655 0.019329 -0.010834 0.004236 8.30826 7.40757 7.25498 -0.000815 0.000379 -0.004429 2.58494 14.03561 6.53877 -0.004510 -0.006775 0.017486 2.81099 1.50273 6.28027 0.003114 -0.002005 -0.008252 6.23872 -0.06833 4.14418 -0.019329 0.010834 -0.004236 0.09334 0.62023 2.70574 0.000815 -0.000379 0.004429 5.59061 6.52507 3.68045 -0.003114 0.002005 0.008252 5.81666 10.04779 3.42195 0.004510 0.006775 -0.017486 4.64886 11.57033 8.87100 0.001133 -0.019041 -0.009639 4.54129 4.28381 8.78469 -0.009977 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7.25613 -1.38755 0.97267 -0.018158 -0.003925 0.004064 6.35728 1.86084 10.56070 -0.012476 -0.002239 0.024532 4.97917 2.54291 10.78741 0.020672 0.042184 0.012357 1.70576 2.57038 5.00266 -0.017612 0.013256 -0.009363 1.62087 13.41641 4.78248 -0.029098 -0.007394 0.003388 0.89438 2.34448 3.65273 0.004028 0.001880 0.005526 1.08148 13.41559 3.19317 -0.017710 -0.003941 0.054855 5.66052 6.85144 1.49876 0.003027 0.005377 -0.005254 6.30213 8.57851 0.30567 0.038010 0.078414 -0.017408 6.85163 6.56025 0.59937 -0.005941 -0.000394 -0.030198 7.72684 9.22127 0.44569 -0.084331 0.028776 -0.024592 0.94438 1.66706 0.80172 -0.001871 -0.004136 0.005705 0.47477 13.13881 1.29502 0.003899 0.005665 0.010819 2.49213 1.58319 0.69497 0.015667 -0.004026 0.012385 2.01821 13.15069 1.29200 0.002929 0.009870 0.000670 8.30863 2.04664 3.41759 0.006443 -0.005624 -0.003711 7.44694 14.10277 4.10353 -0.006058 -0.003142 -0.008254 7.22930 3.08418 3.00095 -0.024551 0.010270 -0.021907 7.09521 12.97679 3.09093 0.007465 0.010910 0.008821 5.95672 0.33474 7.86718 0.042064 0.049292 0.018999 4.53468 0.22059 7.21523 0.018728 -0.018391 -0.026579 ----------------------------------------------------------------------------------- total drift: -0.000026 -0.000005 -0.000279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1496311373 eV energy without entropy= -680.1496311373 energy(sigma->0) = -680.14963114 d Force = 0.2164260E-02[ 0.200E-02, 0.233E-02] d Energy = 0.2330911E-02-0.167E-03 d Force = 0.2097219E+01[ 0.210E+01, 0.209E+01] d Ewald = 0.2097219E+01 0.560E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002331 1 .order -0.002164 -0.002332 -0.001996 (g-gl).g = 0.171E-01 g.g = 0.174E-01 gl.gl = 0.134E-01 g(Force) = 0.174E-01 g(Stress)= 0.000E+00 ortho =-0.235E-02 gamma = 1.27224 trial = 0.16194 opt step = 0.64775 (harmonic = 1.12459) maximal distance =0.01076645 next E = -680.155398 (d E = -0.00810) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4684814E-02 (-0.4101503E+00) number of electron 560.0000036 magnetization augmentation part 34.7356223 magnetization free energy = -0.670523573277E+03 energy without entropy= -0.670523573277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8010526E-02 (-0.9275532E-02) number of electron 560.0000036 magnetization augmentation part 34.7359574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 0.9593 free energy = -0.670531583803E+03 energy without entropy= -0.670531583803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5553969E-03 (-0.2286056E-03) number of electron 560.0000036 magnetization augmentation part 34.7353880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 1.0885 1.6362 free energy = -0.670531028406E+03 energy without entropy= -0.670531028406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1622151E-03 (-0.1458592E-03) number of electron 560.0000036 magnetization augmentation part 34.7353651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 1.9670 0.9815 0.9815 free energy = -0.670530866191E+03 energy without entropy= -0.670530866191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2754678E-06 (-0.2619479E-04) number of electron 560.0000036 magnetization augmentation part 34.7353651 magnetization free energy = -0.670530865915E+03 energy without entropy= -0.670530865915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8707 2 -39.1379 3 -38.4134 4 -38.5764 5 -38.8707 6 -39.1379 7 -38.5764 8 -38.4134 9 -42.4225 10 -42.7349 11 -43.5519 12 -43.3012 13 -43.4998 14 -43.4998 15 -43.3012 16 -43.5519 17 -97.8222 18 -98.3943 19 -98.3604 20 -98.8110 21 -98.3943 22 -97.8222 23 -98.8110 24 -98.3604 25 -97.2473 26 -97.2754 27 -97.3369 28 -96.8311 29 -97.2473 30 -97.2754 31 -96.8311 32 -97.3369 33 -77.6610 34 -78.6262 35 -77.7461 36 -78.0124 37 -77.1639 38 -78.1046 39 -77.3498 40 -77.7630 41 -78.1647 42 -78.5222 43 -78.4314 44 -78.4445 45 -77.6138 46 -78.1803 47 -77.7907 48 -78.1463 49 -79.3732 50 -80.0402 51 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-3.3575 XC(G=0): -4.1638 alpha+bet : -3.3226 Fermi energy: -3.3575469922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8665 2.00000 2 -31.8665 2.00000 3 -31.5941 2.00000 4 -31.5941 2.00000 5 -31.3134 2.00000 6 -31.3104 2.00000 7 -31.1383 2.00000 8 -31.1363 2.00000 9 -27.2227 2.00000 10 -27.2226 2.00000 11 -26.7758 2.00000 12 -26.7740 2.00000 13 -26.7367 2.00000 14 -26.7366 2.00000 15 -26.2454 2.00000 16 -26.2435 2.00000 17 -24.7131 2.00000 18 -24.7131 2.00000 19 -23.9643 2.00000 20 -23.9642 2.00000 21 -23.7757 2.00000 22 -23.7756 2.00000 23 -23.6408 2.00000 24 -23.5263 2.00000 25 -23.4728 2.00000 26 -23.4180 2.00000 27 -23.4020 2.00000 28 -23.3791 2.00000 29 -23.2512 2.00000 30 -23.2441 2.00000 31 -23.1756 2.00000 32 -23.1672 2.00000 33 -23.1206 2.00000 34 -23.1194 2.00000 35 -23.0307 2.00000 36 -23.0231 2.00000 37 -22.8149 2.00000 38 -22.8117 2.00000 39 -22.7267 2.00000 40 -22.7248 2.00000 41 -22.6889 2.00000 42 -22.6859 2.00000 43 -22.6766 2.00000 44 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-0.008362 -0.002856 -0.009037 7.22784 3.08646 3.00085 0.007499 -0.003476 0.008750 7.09600 12.97598 3.09138 -0.017665 0.004748 -0.033875 5.95850 0.34282 7.86314 0.045539 0.044947 0.021475 4.53565 0.22352 7.21622 -0.000420 -0.013322 -0.033817 ----------------------------------------------------------------------------------- total drift: -0.000032 -0.000019 -0.000291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1523229583 eV energy without entropy= -680.1523229583 energy(sigma->0) = -680.15232296 d Force = 0.2834002E-02[-0.321E-03, 0.599E-02] d Energy = 0.2691821E-02 0.142E-03 d Force = 0.6322422E+01[ 0.635E+01, 0.630E+01] d Ewald = 0.6322408E+01 0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1258460E-02 (-0.1173428E+00) number of electron 560.0000033 magnetization augmentation part 34.7364958 magnetization free energy = -0.670532124651E+03 energy without entropy= -0.670532124651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2414787E-02 (-0.2733458E-02) number of electron 560.0000033 magnetization augmentation part 34.7365294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 free energy = -0.670534539438E+03 energy without entropy= -0.670534539438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1788184E-03 (-0.5876783E-04) number of electron 560.0000033 magnetization augmentation part 34.7364405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 1.0252 1.9153 free energy = -0.670534360619E+03 energy without entropy= -0.670534360619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4402266E-04 (-0.4873571E-04) number of electron 560.0000033 magnetization augmentation part 34.7364405 magnetization free energy = -0.670534316597E+03 energy without entropy= -0.670534316597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8684 2 -39.1321 3 -38.4125 4 -38.5744 5 -38.8684 6 -39.1321 7 -38.5744 8 -38.4125 9 -42.4243 10 -42.7296 11 -43.5540 12 -43.3075 13 -43.4978 14 -43.4978 15 -43.3075 16 -43.5540 17 -97.8228 18 -98.3921 19 -98.3597 20 -98.8110 21 -98.3921 22 -97.8228 23 -98.8110 24 -98.3597 25 -97.2445 26 -97.2726 27 -97.3343 28 -96.8255 29 -97.2445 30 -97.2726 31 -96.8255 32 -97.3343 33 -77.6729 34 -78.6251 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117 -41.6280 118 -41.3096 119 -41.6575 120 -41.6702 121 -42.5318 122 -41.9094 123 -42.4305 124 -41.4137 125 -42.1867 126 -42.3335 127 -42.3027 128 -42.0988 129 -41.6341 130 -41.6155 E-fermi : -3.3556 XC(G=0): -4.1630 alpha+bet : -3.3226 Fermi energy: -3.3555828180 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8608 2.00000 2 -31.8608 2.00000 3 -31.5918 2.00000 4 -31.5918 2.00000 5 -31.3113 2.00000 6 -31.3084 2.00000 7 -31.1373 2.00000 8 -31.1354 2.00000 9 -27.2225 2.00000 10 -27.2224 2.00000 11 -26.7761 2.00000 12 -26.7743 2.00000 13 -26.7378 2.00000 14 -26.7377 2.00000 15 -26.2432 2.00000 16 -26.2414 2.00000 17 -24.7133 2.00000 18 -24.7133 2.00000 19 -23.9606 2.00000 20 -23.9605 2.00000 21 -23.7764 2.00000 22 -23.7762 2.00000 23 -23.6379 2.00000 24 -23.5230 2.00000 25 -23.4700 2.00000 26 -23.4169 2.00000 27 -23.3988 2.00000 28 -23.3775 2.00000 29 -23.2507 2.00000 30 -23.2435 2.00000 31 -23.1790 2.00000 32 -23.1704 2.00000 33 -23.1289 2.00000 34 -23.1275 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-.666E+02 -.702E+02 0.346E+02 0.646E+02 0.683E+01 -.393E+01 0.190E+01 -.177E-02 0.104E-02 -.384E-03 ----------------------------------------------------------------------------------------------- -.397E-04 -.307E-04 -.290E-03 -.341E-12 -.242E-12 0.603E-11 0.258E-13 -.933E-14 0.207E-13 0.149E-05 0.460E-06 -.528E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43172 7.99394 3.93546 -0.004451 0.028286 -0.001692 5.46585 8.44284 6.21552 0.008647 0.009333 -0.000631 5.60155 13.28647 6.15447 -0.009124 0.009388 0.009362 5.70109 2.59532 5.73890 -0.006411 0.011986 -0.006678 -0.03012 0.03386 6.02526 0.004451 -0.028286 0.001692 2.93575 -0.41504 3.74521 -0.008647 -0.009333 0.000631 2.70051 5.43248 4.22182 0.006411 -0.011986 0.006678 2.80005 10.79693 3.80626 0.009124 -0.009388 -0.009362 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.93121 4.03791 0.72103 0.000404 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0.018416 1.17438 4.94027 6.95982 -0.010810 0.005142 -0.008153 2.44170 7.68052 2.09930 -0.013529 -0.015213 -0.001204 3.86549 7.80302 2.74443 0.033699 -0.008829 0.042553 8.17646 -0.17845 1.44291 -0.002541 -0.005643 -0.007147 7.25299 -1.38923 0.97514 -0.015044 -0.005651 0.006771 6.34810 1.86490 10.57055 -0.019656 -0.012538 0.022688 4.97144 2.55340 10.78961 -0.025658 0.026364 0.006517 1.70429 2.57044 5.00352 0.004102 -0.006462 0.006179 1.61938 13.41304 4.78728 0.002607 0.002770 0.022363 0.89398 2.34431 3.65388 0.000757 -0.034009 -0.027144 1.08590 13.41359 3.19799 -0.012143 0.011394 0.020604 5.65967 6.85134 1.49561 -0.005200 -0.000207 0.018319 6.30363 8.57670 0.30091 -0.007847 -0.033417 0.006655 6.85340 6.56251 0.59975 0.008042 -0.017411 -0.028084 7.72591 9.22092 0.44678 0.058412 -0.043704 0.009844 0.94332 1.66539 0.80750 0.010391 0.000368 0.003517 0.47768 13.14424 1.30099 -0.007881 -0.000167 0.003757 2.49112 1.58030 0.69566 0.004855 0.003548 0.012241 2.02035 13.15053 1.29382 0.023456 -0.000426 -0.003092 8.30855 2.04959 3.41879 -0.009405 0.014338 -0.006736 7.44709 14.10240 4.10222 -0.008042 0.002741 -0.005491 7.22722 3.08753 3.00091 0.010810 -0.005142 0.008153 7.09618 12.97563 3.09121 -0.010801 0.006634 -0.018416 5.95990 0.34728 7.86142 0.013529 0.015213 0.001204 4.53612 0.22478 7.21630 -0.033699 0.008829 -0.042553 ----------------------------------------------------------------------------------- total drift: -0.000038 -0.000030 -0.000295 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1555518023 eV energy without entropy= -680.1555518023 energy(sigma->0) = -680.15555180 d Force = 0.2941852E-02[ 0.154E-02, 0.435E-02] d Energy = 0.3228844E-02-0.287E-03 d Force = 0.4608287E+01[ 0.461E+01, 0.460E+01] d Ewald = 0.4608289E+01-0.260E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003229 1 .order -0.002942 -0.004347 -0.001537 (g-gl).g = 0.170E-01 g.g = 0.186E-01 gl.gl = 0.174E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho =-0.661E-03 gamma = 0.97653 trial = 0.24233 opt step = 0.37491 (harmonic = 0.37491) maximal distance =0.00689808 next E = -680.155685 (d E = -0.00336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1991933E-03 (-0.3546607E-01) number of electron 560.0000031 magnetization augmentation part 34.7370064 magnetization free energy = -0.670534559813E+03 energy without entropy= -0.670534559813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7267870E-03 (-0.8457585E-03) number of electron 560.0000031 magnetization augmentation part 34.7370358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 1.0081 free energy = -0.670535286600E+03 energy without entropy= -0.670535286600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6200141E-04 (-0.1693867E-04) number of electron 560.0000031 magnetization augmentation part 34.7370358 magnetization free energy = -0.670535224598E+03 energy without entropy= -0.670535224598E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8674 2 -39.1296 3 -38.4116 4 -38.5732 5 -38.8674 6 -39.1296 7 -38.5732 8 -38.4116 9 -42.4245 10 -42.7265 11 -43.5545 12 -43.3101 13 -43.4970 14 -43.4970 15 -43.3101 16 -43.5546 17 -97.8220 18 -98.3918 19 -98.3598 20 -98.8107 21 -98.3918 22 -97.8220 23 -98.8107 24 -98.3598 25 -97.2427 26 -97.2712 27 -97.3324 28 -96.8230 29 -97.2427 30 -97.2712 31 -96.8230 32 -97.3324 33 -77.6773 34 -78.6238 35 -77.7430 36 -78.0116 37 -77.1456 38 -78.1115 39 -77.3713 40 -77.7635 41 -78.1624 42 -78.5323 43 -78.4307 44 -78.4429 45 -77.6104 46 -78.1626 47 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----------------------------------------------------------------------------------------------- -.421E-04 -.369E-04 -.294E-03 0.881E-12 -.782E-13 0.810E-12 -.222E-13 0.400E-13 -.173E-13 0.170E-05 0.944E-06 -.328E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43150 7.99405 3.93547 -0.005001 0.028815 -0.000330 5.46650 8.44374 6.21580 0.006641 0.008394 -0.001392 5.60167 13.28725 6.15435 -0.008759 0.009717 0.010884 5.70097 2.59591 5.73902 -0.006758 0.011455 -0.007308 -0.02990 0.03375 6.02525 0.005001 -0.028815 0.000330 2.93510 -0.41594 3.74492 -0.006641 -0.008394 0.001392 2.70063 5.43189 4.22171 0.006758 -0.011455 0.007308 2.79993 10.79615 3.80638 0.008759 -0.009717 -0.010884 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.93130 4.03779 0.72123 -0.000470 -0.003149 0.009510 1.79650 13.06829 8.55053 -0.001989 0.003501 -0.007544 5.66961 0.34591 1.86179 0.035683 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0.005528 -0.003397 7.22688 3.08812 3.00094 0.013483 -0.006216 0.008678 7.09628 12.97544 3.09111 -0.007068 0.007560 -0.009945 5.96066 0.34972 7.86048 -0.003415 0.000483 -0.008821 4.53637 0.22548 7.21634 -0.053185 0.022800 -0.047413 ----------------------------------------------------------------------------------- total drift: -0.000040 -0.000036 -0.000297 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1563347428 eV energy without entropy= -680.1563347428 energy(sigma->0) = -680.15633474 d Force = 0.6551942E-03[ 0.469E-03, 0.841E-03] d Energy = 0.7829405E-03-0.128E-03 d Force = 0.2526187E+01[ 0.253E+01, 0.252E+01] d Ewald = 0.2526188E+01-0.789E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2783693E-02 (-0.1392398E+00) number of electron 560.0000026 magnetization augmentation part 34.7380821 magnetization free energy = -0.670532502906E+03 energy without entropy= -0.670532502906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2725977E-02 (-0.3149389E-02) number of electron 560.0000026 magnetization augmentation part 34.7382181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 1.0113 free energy = -0.670535228883E+03 energy without entropy= -0.670535228883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2053775E-03 (-0.7479847E-04) number of electron 560.0000026 magnetization augmentation part 34.7380951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 1.0316 1.8859 free energy = -0.670535023506E+03 energy without entropy= -0.670535023506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5735459E-04 (-0.5393281E-04) number of electron 560.0000026 magnetization augmentation part 34.7380951 magnetization free energy = -0.670534966151E+03 energy without entropy= -0.670534966151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8651 2 -39.1224 3 -38.4095 4 -38.5706 5 -38.8651 6 -39.1224 7 -38.5706 8 -38.4095 9 -42.4257 10 -42.7176 11 -43.5567 12 -43.3170 13 -43.4946 14 -43.4946 15 -43.3170 16 -43.5567 17 -97.8224 18 -98.3889 19 -98.3584 20 -98.8101 21 -98.3889 22 -97.8224 23 -98.8101 24 -98.3584 25 -97.2393 26 -97.2670 27 -97.3295 28 -96.8160 29 -97.2393 30 -97.2670 31 -96.8160 32 -97.3295 33 -77.6900 34 -78.6226 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-.664E+02 -.704E+02 0.346E+02 0.644E+02 0.687E+01 -.394E+01 0.193E+01 -.181E-02 0.997E-03 -.144E-03 ----------------------------------------------------------------------------------------------- -.460E-04 -.485E-04 -.302E-03 0.111E-11 -.142E-12 0.239E-11 -.711E-14 0.226E-13 0.344E-13 0.121E-05 0.303E-06 -.142E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43104 7.99427 3.93550 -0.005586 0.028636 0.003290 5.46780 8.44552 6.21637 0.004642 0.007879 -0.003097 5.60192 13.28880 6.15410 -0.009341 0.010643 0.013006 5.70073 2.59709 5.73925 -0.006465 0.008152 -0.008116 -0.02944 0.03353 6.02523 0.005586 -0.028636 -0.003290 2.93380 -0.41772 3.74435 -0.004642 -0.007879 0.003097 2.70087 5.43071 4.22147 0.006465 -0.008152 0.008116 2.79969 10.79460 3.80662 0.009341 -0.010643 -0.013006 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.93148 4.03755 0.72163 -0.003757 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0.023437 -0.004475 -0.002171 8.30847 2.05126 3.41935 -0.020672 0.028744 -0.006621 7.44707 14.10217 4.10139 -0.007480 0.011318 0.000525 7.22619 3.08929 3.00100 0.017262 -0.008032 0.008028 7.09648 12.97507 3.09092 0.000427 0.009646 0.007201 5.96219 0.35460 7.85860 -0.039781 -0.034085 -0.031191 4.53688 0.22686 7.21644 -0.089203 0.046626 -0.057130 ----------------------------------------------------------------------------------- total drift: -0.000045 -0.000048 -0.000304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1558183331 eV energy without entropy= -680.1558183331 energy(sigma->0) = -680.15581833 d Force =-0.7636309E-03[-0.247E-02, 0.939E-03] d Energy =-0.5164097E-03-0.247E-03 d Force = 0.5063133E+01[ 0.507E+01, 0.506E+01] d Ewald = 0.5063140E+01-0.670E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9554313E-03 (-0.7351062E-01) number of electron 560.0000030 magnetization augmentation part 34.7373861 magnetization free energy = -0.670534068074E+03 energy without entropy= -0.670534068074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1500916E-02 (-0.1671129E-02) number of electron 560.0000030 magnetization augmentation part 34.7375346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.670535568990E+03 energy without entropy= -0.670535568990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1136666E-03 (-0.3500014E-04) number of electron 560.0000030 magnetization augmentation part 34.7374069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 1.0328 1.9284 free energy = -0.670535455324E+03 energy without entropy= -0.670535455324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2847236E-04 (-0.2881092E-04) number of electron 560.0000030 magnetization augmentation part 34.7374069 magnetization free energy = -0.670535426851E+03 energy without entropy= -0.670535426851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8648 2 -39.1236 3 -38.4092 4 -38.5703 5 -38.8648 6 -39.1236 7 -38.5703 8 -38.4092 9 -42.4243 10 -42.7204 11 -43.5554 12 -43.3135 13 -43.4947 14 -43.4947 15 -43.3135 16 -43.5554 17 -97.8213 18 -98.3897 19 -98.3590 20 -98.8089 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104180.11585103497.35360************ -557.77121 228.03373 742.94567 Hartree113164.12513112780.39445************ -277.99285 29.09064 423.21056 E(xc) -2505.18360 -2507.52355 -2507.73900 -0.74588 0.30695 3.04810 Local ************************211692.27947 778.56600 -212.08293 -1064.60468 n-local -670.78677 -675.39520 -677.89747 -4.04432 6.40702 -2.06890 augment 150.10461 157.95295 166.48669 3.36717 -3.79866 -5.57591 Kinetic 10122.85308 10255.53359 10327.36759 60.74309 -47.50476 -98.31256 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.12147 -10.43839 -8.03705 -0.78399 0.29517 0.66029 ------------------------------------------------------------------------------------- Total -1.47857 1.33453 -2.64591 1.33802 0.74716 -0.69744 in kB -0.66810 0.60302 -1.19558 0.60459 0.33761 -0.31514 external pressure = -0.42 kB Pullay stress = 0.00 kB VOLUME and 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0.94331 1.66504 0.80898 -0.017677 -0.014120 0.022753 0.47832 13.14568 1.30263 0.006793 0.008198 0.010294 2.49110 1.57939 0.69603 -0.023607 0.019804 0.002249 2.02110 13.15050 1.29430 0.023056 -0.001836 -0.001420 8.30851 2.05046 3.41908 -0.014948 0.022019 -0.006761 7.44708 14.10228 4.10179 -0.007882 0.007240 -0.002115 7.22669 3.08844 3.00095 0.015020 -0.006074 0.008807 7.09634 12.97534 3.09106 -0.005009 0.008188 -0.004690 5.96108 0.35106 7.85996 -0.013824 -0.008238 -0.015003 4.53651 0.22586 7.21637 -0.063944 0.030546 -0.049909 ----------------------------------------------------------------------------------- total drift: -0.000044 -0.000041 -0.000299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1564669145 eV energy without entropy= -680.1564669145 energy(sigma->0) = -680.15646691 d Force = 0.6820855E-03[-0.422E-03, 0.179E-02] d Energy = 0.6485814E-03 0.335E-04 d Force =-0.3668416E+01[-0.366E+01,-0.367E+01] d Ewald =-0.3668419E+01 0.372E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1098388E-02 (-0.1218980E+00) number of electron 560.0000026 magnetization augmentation part 34.7351166 magnetization free energy = -0.670536553711E+03 energy without entropy= -0.670536553711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2388160E-02 (-0.2747566E-02) number of electron 560.0000026 magnetization augmentation part 34.7353868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 free energy = -0.670538941871E+03 energy without entropy= -0.670538941871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1717865E-03 (-0.6638910E-04) number of electron 560.0000026 magnetization augmentation part 34.7354002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0748 1.7442 free energy = -0.670538770085E+03 energy without entropy= -0.670538770085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5221386E-04 (-0.4934615E-04) number of electron 560.0000026 magnetization augmentation part 34.7354002 magnetization free energy = -0.670538717871E+03 energy without entropy= -0.670538717871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8657 2 -39.1239 3 -38.4136 4 -38.5744 5 -38.8657 6 -39.1239 7 -38.5744 8 -38.4136 9 -42.4259 10 -42.7191 11 -43.5519 12 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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 104172.55653103489.37014************ -556.44085 225.81578 739.84788 Hartree113157.17192112772.81597************ -277.02753 28.41945 421.61480 E(xc) -2505.14301 -2507.48205 -2507.70024 -0.74496 0.30013 3.04745 Local ************************211676.65418 776.24754 -209.60953 -1060.13903 n-local -670.72372 -675.35966 -677.67169 -4.02257 6.37959 -2.10370 augment 150.10044 157.94573 166.46533 3.38066 -3.76987 -5.57181 Kinetic 10122.79182 10255.42198 10326.87569 60.84616 -47.07769 -98.16348 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.11731 -10.44488 -8.04259 -0.78444 0.29703 0.66030 ------------------------------------------------------------------------------------- Total -1.74736 1.13308 -2.70235 1.45401 0.75490 -0.80759 in kB -0.78956 0.51199 -1.22108 0.65701 0.34111 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6.56334 0.59920 -0.003848 -0.019404 -0.022846 7.72692 9.21954 0.44768 0.031819 -0.041998 0.002592 0.94306 1.66446 0.81093 -0.025704 -0.017610 0.027954 0.47912 13.14738 1.30458 0.021848 0.017407 0.015166 2.49076 1.57865 0.69646 -0.029696 0.025105 0.000338 2.02224 13.15044 1.29481 0.025459 -0.004921 -0.001738 8.30826 2.05170 3.41931 -0.014095 0.016392 -0.012356 7.44696 14.10224 4.10129 -0.003752 -0.002387 0.000865 7.22631 3.08935 3.00112 0.001493 -0.002080 -0.012853 7.09644 12.97513 3.09083 0.006106 0.008058 0.014888 5.96220 0.35512 7.85816 0.000695 0.013705 -0.000904 4.53608 0.22746 7.21576 -0.020989 0.009203 -0.037381 ----------------------------------------------------------------------------------- total drift: -0.000046 -0.000049 -0.000305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1604783615 eV energy without entropy= -680.1604783615 energy(sigma->0) = -680.16047836 d Force = 0.3938966E-02[ 0.259E-02, 0.529E-02] d Energy = 0.4011447E-02-0.725E-04 d Force = 0.6996151E+01[ 0.701E+01, 0.699E+01] d Ewald = 0.6996152E+01-0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004011 1 .order -0.003939 -0.005288 -0.002590 (g-gl).g = 0.148E-01 g.g = 0.169E-01 gl.gl = 0.186E-01 g(Force) = 0.169E-01 g(Stress)= 0.000E+00 ortho = 0.220E-02 gamma = 0.79861 trial = 0.28347 opt step = 0.55546 (harmonic = 0.55546) maximal distance =0.00794121 next E = -680.161648 (d E = -0.00518) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5423152E-03 (-0.1129469E+00) number of electron 560.0000021 magnetization augmentation part 34.7330529 magnetization free energy = -0.670538227769E+03 energy without entropy= -0.670538227769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2200126E-02 (-0.2610847E-02) number of electron 560.0000021 magnetization augmentation part 34.7333319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.670540427896E+03 energy without entropy= -0.670540427896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1542032E-03 (-0.6705948E-04) number of electron 560.0000021 magnetization augmentation part 34.7333294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 1.0524 1.7587 free energy = -0.670540273692E+03 energy without entropy= -0.670540273692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3759341E-04 (-0.5067785E-04) number of electron 560.0000021 magnetization augmentation part 34.7333294 magnetization free energy = -0.670540236099E+03 energy without entropy= -0.670540236099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8665 2 -39.1238 3 -38.4188 4 -38.5797 5 -38.8665 6 -39.1238 7 -38.5797 8 -38.4188 9 -42.4279 10 -42.7176 11 -43.5483 12 -43.3074 13 -43.4970 14 -43.4970 15 -43.3074 16 -43.5483 17 -97.8229 18 -98.3884 19 -98.3618 20 -98.8093 21 -98.3884 22 -97.8229 23 -98.8093 24 -98.3618 25 -97.2456 26 -97.2701 27 -97.3289 28 -96.8237 29 -97.2456 30 -97.2701 31 -96.8237 32 -97.3289 33 -77.6776 34 -78.6185 35 -77.7349 36 -78.0052 37 -77.1407 38 -78.1162 39 -77.3767 40 -77.7531 41 -78.1703 42 -78.5281 43 -78.4174 44 -78.4335 45 -77.6189 46 -78.1589 47 -77.7903 48 -78.1553 49 -79.3688 50 -80.0418 51 -78.4382 52 -78.8774 53 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-.321E-03 0.384E-12 0.490E-12 -.247E-11 0.249E-13 -.422E-13 -.444E-14 0.104E-05 0.787E-08 0.708E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43051 7.99525 3.93553 -0.005280 0.032832 0.002633 5.46917 8.44739 6.21685 0.004293 0.003137 -0.002886 5.60191 13.29052 6.15418 -0.010105 0.012581 0.018451 5.70033 2.59848 5.73927 -0.004817 0.002768 -0.002849 -0.02891 0.03255 6.02520 0.005280 -0.032832 -0.002633 2.93243 -0.41959 3.74388 -0.004293 -0.003137 0.002886 2.70127 5.42932 4.22145 0.004817 -0.002768 0.002849 2.79969 10.79288 3.80655 0.010105 -0.012581 -0.018451 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.93162 4.03724 0.72230 -0.006428 -0.003275 0.010276 1.79604 13.06704 8.55441 -0.011216 0.002046 -0.001923 5.66964 0.34662 1.86188 0.028117 -0.011878 0.000301 2.73196 7.68118 8.09884 -0.028117 0.011878 -0.000301 6.60557 11.01636 1.40632 0.011216 -0.002046 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0.007726 0.033663 5.96328 0.35900 7.85642 0.015138 0.036802 0.013407 4.53566 0.22900 7.21518 0.018782 -0.009091 -0.024911 ----------------------------------------------------------------------------------- total drift: -0.000048 -0.000055 -0.000314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1626805412 eV energy without entropy= -680.1626805412 energy(sigma->0) = -680.16268054 d Force = 0.1696817E-02[ 0.909E-03, 0.248E-02] d Energy = 0.2202180E-02-0.505E-03 d Force = 0.6733208E+01[ 0.674E+01, 0.672E+01] d Ewald = 0.6733212E+01-0.419E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9860336E-02 (-0.4510336E+00) number of electron 560.0000007 magnetization augmentation part 34.7287603 magnetization free energy = -0.670530413356E+03 energy without entropy= -0.670530413356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8860044E-02 (-0.1036540E-01) number of electron 560.0000007 magnetization augmentation part 34.7295981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 0.9426 free energy = -0.670539273400E+03 energy without entropy= -0.670539273400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6249777E-03 (-0.2598454E-03) number of electron 560.0000007 magnetization augmentation part 34.7292597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.0620 1.7434 free energy = -0.670538648422E+03 energy without entropy= -0.670538648422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1734010E-03 (-0.1955294E-03) number of electron 560.0000007 magnetization augmentation part 34.7287800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.9958 0.9073 0.9073 free energy = -0.670538475021E+03 energy without entropy= -0.670538475021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1042742E-04 (-0.3073724E-04) number of electron 560.0000007 magnetization augmentation part 34.7287800 magnetization free energy = -0.670538464594E+03 energy without entropy= -0.670538464594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- total drift: -0.000051 -0.000059 -0.000333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1622548553 eV energy without entropy= -680.1622548553 energy(sigma->0) = -680.16225486 d Force =-0.7659893E-03[-0.335E-02, 0.182E-02] d Energy =-0.4256859E-03-0.340E-03 d Force = 0.1352608E+02[ 0.136E+02, 0.135E+02] d Ewald = 0.1352609E+02-0.511E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1479084E-02 (-0.1894834E+00) number of electron 560.0000016 magnetization augmentation part 34.7320117 magnetization free energy = -0.670536995937E+03 energy without entropy= -0.670536995937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3684903E-02 (-0.4243016E-02) number of electron 560.0000016 magnetization augmentation part 34.7321164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 0.9256 free energy = -0.670540680840E+03 energy without entropy= -0.670540680840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2524485E-03 (-0.1065328E-03) number of electron 560.0000016 magnetization augmentation part 34.7316486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0929 1.6888 free energy = -0.670540428391E+03 energy without entropy= -0.670540428391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6856205E-04 (-0.7602561E-04) number of electron 560.0000016 magnetization augmentation part 34.7316486 magnetization free energy = -0.670540359829E+03 energy without entropy= -0.670540359829E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8673 2 -39.1237 3 -38.4258 4 -38.5872 5 -38.8673 6 -39.1237 7 -38.5872 8 -38.4258 9 -42.4304 10 -42.7171 11 -43.5448 12 -43.3042 13 -43.4993 14 -43.4993 15 -43.3042 16 -43.5448 17 -97.8217 18 -98.3881 19 -98.3634 20 -98.8113 21 -98.3881 22 -97.8217 23 -98.8113 24 -98.3634 25 -97.2491 26 -97.2716 27 -97.3284 28 -96.8264 29 -97.2491 30 -97.2716 31 -96.8264 32 -97.3284 33 -77.6747 34 -78.6171 35 -77.7244 36 -77.9926 37 -77.1486 38 -78.1096 39 -77.3770 40 -77.7566 41 -78.1808 42 -78.5244 43 -78.4159 44 -78.4380 45 -77.6190 46 -78.1700 47 -77.7950 48 -78.1630 49 -79.3705 50 -80.0434 51 -78.4450 52 -78.8773 53 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0.007150 0.046382 5.96403 0.36174 7.85520 0.025940 0.055308 0.024845 4.53536 0.23008 7.21478 0.045086 -0.018677 -0.015110 ----------------------------------------------------------------------------------- total drift: -0.000051 -0.000058 -0.000330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1632810718 eV energy without entropy= -680.1632810718 energy(sigma->0) = -680.16328107 d Force = 0.4970687E-03[-0.118E-02, 0.217E-02] d Energy = 0.1026216E-02-0.529E-03 d Force =-0.8777041E+01[-0.876E+01,-0.879E+01] d Ewald =-0.8777041E+01 0.517E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1537050E-02 (-0.4701753E-01) number of electron 560.0000012 magnetization augmentation part 34.7301913 magnetization free energy = -0.670538891341E+03 energy without entropy= -0.670538891341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9367870E-03 (-0.1048413E-02) number of electron 560.0000012 magnetization augmentation part 34.7303016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.670539828128E+03 energy without entropy= -0.670539828128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6647222E-04 (-0.2251031E-04) number of electron 560.0000012 magnetization augmentation part 34.7303016 magnetization free energy = -0.670539761656E+03 energy without entropy= -0.670539761656E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8675 2 -39.1240 3 -38.4262 4 -38.5876 5 -38.8675 6 -39.1240 7 -38.5876 8 -38.4262 9 -42.4308 10 -42.7163 11 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0.00000 321 3.9500 0.00000 322 3.9717 0.00000 323 3.9890 0.00000 324 4.0360 0.00000 325 4.0668 0.00000 326 4.1369 0.00000 327 4.1375 0.00000 328 4.1426 0.00000 329 4.1580 0.00000 330 4.2171 0.00000 331 4.2307 0.00000 332 4.2701 0.00000 333 4.2717 0.00000 334 4.3070 0.00000 335 4.3093 0.00000 336 4.3586 0.00000 337 4.3631 0.00000 338 4.3860 0.00000 339 4.4038 0.00000 340 4.4373 0.00000 341 4.4863 0.00000 342 4.5136 0.00000 343 4.5288 0.00000 344 4.5540 0.00000 345 4.6010 0.00000 346 4.6114 0.00000 347 4.6125 0.00000 348 4.6495 0.00000 349 4.6690 0.00000 350 4.6829 0.00000 351 4.6994 0.00000 352 4.7034 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8530 2.00000 2 -31.8530 2.00000 3 -31.5910 2.00000 4 -31.5910 2.00000 5 -31.3244 2.00000 6 -31.3214 2.00000 7 -31.1504 2.00000 8 -31.1485 2.00000 9 -27.2270 2.00000 10 -27.2269 2.00000 11 -26.7806 2.00000 12 -26.7790 2.00000 13 -26.7356 2.00000 14 -26.7354 2.00000 15 -26.2327 2.00000 16 -26.2308 2.00000 17 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-0.059599 -0.006637 8.51515 11.55450 1.47088 0.025576 -0.033066 0.014818 1.43922 5.86081 1.72457 0.071990 0.051311 -0.023269 1.24741 10.83873 1.57935 -0.015469 0.001640 -0.004160 8.62704 6.25092 1.32212 0.059523 -0.002215 0.035010 9.04364 9.17766 1.58978 0.006353 -0.013923 0.015555 3.84294 1.39620 1.89051 0.003411 0.020525 -0.008264 4.55579 14.79286 1.49029 -0.004099 0.035904 -0.007424 5.92341 2.49985 1.76463 -0.031071 0.032339 0.006523 6.08944 12.91934 1.64824 -0.063052 0.020452 0.003829 9.38962 5.42539 3.47489 0.000622 -0.000468 -0.039593 9.40065 10.58961 3.53112 0.010343 -0.028663 -0.020553 4.31433 3.20621 3.49310 -0.011965 0.046525 0.139097 4.32997 13.24416 3.35153 -0.010464 0.000881 0.055616 7.32436 -0.41213 0.97585 -0.035657 -0.035044 0.001955 5.92431 2.73287 10.79392 -0.057083 -0.038866 -0.046299 1.10751 3.02866 4.33823 -0.012232 -0.076767 -0.050692 0.85175 13.29595 4.18556 -0.010756 0.001347 0.089356 5.95096 6.95066 0.55508 0.011593 0.000104 0.031411 6.78853 9.45440 0.18836 0.068264 -0.008314 0.013150 1.70262 2.05507 0.32658 0.082661 -0.000257 -0.023598 1.24975 13.67586 1.61978 -0.037657 -0.053278 -0.003525 7.83323 2.86515 3.74141 0.009189 -0.028295 0.050778 7.56700 13.13814 3.94659 -0.047292 0.017815 -0.079280 5.34805 -0.26964 7.44092 -0.095276 0.019313 -0.050859 0.22737 8.20650 8.52174 -0.010230 0.007333 0.000210 1.15373 9.41937 8.98191 0.008721 -0.036717 -0.007699 2.06682 6.15843 -0.62411 0.040440 -0.035741 -0.029049 3.44215 5.45905 -0.83216 -0.049144 -0.038647 0.002219 6.78402 10.67440 5.16573 0.005112 -0.006596 -0.012355 6.69884 5.45782 4.95558 0.016724 -0.011047 0.016015 7.31093 10.67140 6.75524 0.002285 -0.026247 0.032641 7.50805 5.68620 6.30735 -0.021194 -0.046024 -0.047853 2.09683 15.51191 9.66531 -0.013844 -0.029578 -0.007612 2.74343 1.17664 8.46772 -0.016399 0.001412 0.024966 0.67236 14.86636 9.51180 0.065747 0.005843 0.021629 1.54538 1.46376 9.36258 0.022266 0.018670 0.015714 7.92069 10.93220 8.65176 -0.055765 -0.038331 -0.027705 7.45910 6.36465 9.14540 0.043537 0.025474 -0.040964 6.37679 10.93309 8.66475 -0.029582 0.009499 -0.000513 5.91162 6.45082 9.26328 0.043050 -0.035227 0.001591 0.95491 9.98123 5.86056 -0.005983 0.025135 -0.008333 0.09390 5.97328 6.54090 0.011672 -0.004803 0.025436 1.30494 11.10874 6.87041 -0.030859 -0.007072 -0.058644 1.17614 4.93638 6.95921 0.026423 -0.007729 0.059957 2.43687 7.66354 2.10665 -0.034060 -0.067901 -0.032592 3.86651 7.79673 2.74632 -0.070632 0.031169 0.007784 8.17423 -0.17870 1.43898 0.010230 -0.007333 -0.000210 7.24787 -1.39157 0.97881 -0.008721 0.036717 0.007699 6.33478 1.86937 10.58484 -0.040440 0.035741 0.029049 4.95945 2.56875 10.79288 0.049144 0.038647 -0.002219 1.70276 2.56998 5.00515 -0.016724 0.011047 -0.016015 1.61758 13.40900 4.79500 -0.005112 0.006596 0.012355 0.89355 2.34160 3.65338 0.021194 0.046024 0.047853 1.09068 13.41200 3.20548 -0.002285 0.026247 -0.032641 5.65817 6.85116 1.49300 0.016399 -0.001412 -0.024966 6.30477 8.57149 0.29542 0.013844 0.029578 0.007612 6.85622 6.56404 0.59814 -0.022266 -0.018670 -0.015714 7.72924 9.21704 0.44893 -0.065747 -0.005843 -0.021629 0.94250 1.66315 0.81533 -0.043537 -0.025474 0.040964 0.48091 13.15120 1.30897 0.055765 0.038331 0.027705 2.48998 1.57698 0.69744 -0.043050 0.035227 -0.001591 2.02481 13.15031 1.29597 0.029582 -0.009499 0.000513 8.30770 2.05452 3.41983 -0.011672 0.004803 -0.025436 7.44669 14.10217 4.10017 0.005983 -0.025135 0.008333 7.22546 3.09142 3.00151 -0.026423 0.007729 -0.059957 7.09667 12.97466 3.09031 0.030859 0.007072 0.058644 5.96473 0.36426 7.85407 0.034060 0.067901 0.032592 4.53509 0.23107 7.21440 0.070632 -0.031169 -0.007784 ----------------------------------------------------------------------------------- total drift: -0.000051 -0.000059 -0.000331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1631189769 eV energy without entropy= -680.1631189769 energy(sigma->0) = -680.16311898 d Force = 0.4562020E-04[-0.497E-03, 0.589E-03] d Energy =-0.1620949E-03 0.208E-03 d Force = 0.4384344E+01[ 0.439E+01, 0.438E+01] d Ewald = 0.4384344E+01 0.273E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6349505E-03 (-0.7198852E-01) number of electron 560.0000006 magnetization augmentation part 34.7300516 magnetization free energy = -0.670540463079E+03 energy without entropy= -0.670540463079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1303548E-02 (-0.1541499E-02) number of electron 560.0000006 magnetization augmentation part 34.7302993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.670541766627E+03 energy without entropy= -0.670541766627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7978651E-04 (-0.4040244E-04) number of electron 560.0000006 magnetization augmentation part 34.7302993 magnetization free energy = -0.670541686841E+03 energy without entropy= -0.670541686841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8674 2 -39.1226 3 -38.4284 4 -38.5879 5 -38.8674 6 -39.1226 7 -38.5879 8 -38.4284 9 -42.4323 10 -42.7156 11 -43.5408 12 -43.3041 13 -43.4997 14 -43.4997 15 -43.3041 16 -43.5408 17 -97.8222 18 -98.3878 19 -98.3644 20 -98.8099 21 -98.3878 22 -97.8222 23 -98.8099 24 -98.3644 25 -97.2503 26 -97.2721 27 -97.3267 28 -96.8273 29 -97.2503 30 -97.2721 31 -96.8273 32 -97.3267 33 -77.6760 34 -78.6190 35 -77.7251 36 -77.9888 37 -77.1476 38 -78.1062 39 -77.3724 40 -77.7559 41 -78.1813 42 -78.5215 43 -78.4148 44 -78.4374 45 -77.6234 46 -78.1749 47 -77.7978 48 -78.1597 49 -79.3717 50 -80.0421 51 -78.4464 52 -78.8762 53 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alpha+bet : -3.3226 Fermi energy: -3.3627094770 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8516 2.00000 2 -31.8516 2.00000 3 -31.5909 2.00000 4 -31.5909 2.00000 5 -31.3248 2.00000 6 -31.3217 2.00000 7 -31.1525 2.00000 8 -31.1506 2.00000 9 -27.2254 2.00000 10 -27.2254 2.00000 11 -26.7808 2.00000 12 -26.7791 2.00000 13 -26.7336 2.00000 14 -26.7335 2.00000 15 -26.2320 2.00000 16 -26.2301 2.00000 17 -24.7028 2.00000 18 -24.7028 2.00000 19 -23.9578 2.00000 20 -23.9578 2.00000 21 -23.7689 2.00000 22 -23.7688 2.00000 23 -23.6375 2.00000 24 -23.5238 2.00000 25 -23.4634 2.00000 26 -23.4111 2.00000 27 -23.3936 2.00000 28 -23.3686 2.00000 29 -23.2427 2.00000 30 -23.2361 2.00000 31 -23.1921 2.00000 32 -23.1797 2.00000 33 -23.0918 2.00000 34 -23.0913 2.00000 35 -23.0479 2.00000 36 -23.0405 2.00000 37 -22.8208 2.00000 38 -22.8181 2.00000 39 -22.7317 2.00000 40 -22.7295 2.00000 41 -22.6949 2.00000 42 -22.6929 2.00000 43 -22.6573 2.00000 44 -22.6549 2.00000 45 -22.6294 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2.00000 96 -12.9257 2.00000 97 -12.6677 2.00000 98 -12.6519 2.00000 99 -12.5515 2.00000 100 -12.5324 2.00000 101 -12.3312 2.00000 102 -12.3185 2.00000 103 -11.9866 2.00000 104 -11.9770 2.00000 105 -11.7915 2.00000 106 -11.7828 2.00000 107 -11.5461 2.00000 108 -11.4467 2.00000 109 -11.4412 2.00000 110 -11.4144 2.00000 111 -11.4033 2.00000 112 -11.3909 2.00000 113 -11.2179 2.00000 114 -11.1885 2.00000 115 -11.1073 2.00000 116 -11.0410 2.00000 117 -10.7052 2.00000 118 -10.6901 2.00000 119 -10.6778 2.00000 120 -10.6734 2.00000 121 -10.5677 2.00000 122 -10.5619 2.00000 123 -10.4989 2.00000 124 -10.4523 2.00000 125 -10.3742 2.00000 126 -10.3724 2.00000 127 -10.3284 2.00000 128 -10.3111 2.00000 129 -10.2395 2.00000 130 -10.2348 2.00000 131 -10.1105 2.00000 132 -9.9885 2.00000 133 -9.9442 2.00000 134 -9.9346 2.00000 135 -9.9139 2.00000 136 -9.8669 2.00000 137 -9.8530 2.00000 138 -9.8032 2.00000 139 -9.7337 2.00000 140 -9.6102 2.00000 141 -9.4384 2.00000 142 -9.4209 2.00000 143 -9.3651 2.00000 144 -9.3536 2.00000 145 -9.2942 2.00000 146 -9.2924 2.00000 147 -9.2839 2.00000 148 -9.2715 2.00000 149 -9.0115 2.00000 150 -8.8588 2.00000 151 -8.8229 2.00000 152 -8.8011 2.00000 153 -8.7819 2.00000 154 -8.7619 2.00000 155 -8.7335 2.00000 156 -8.6040 2.00000 157 -8.5992 2.00000 158 -8.4705 2.00000 159 -8.3502 2.00000 160 -8.1880 2.00000 161 -8.1767 2.00000 162 -8.1540 2.00000 163 -8.1257 2.00000 164 -7.9667 2.00000 165 -7.8805 2.00000 166 -7.8688 2.00000 167 -7.5752 2.00000 168 -7.5534 2.00000 169 -7.3111 2.00000 170 -7.3091 2.00000 171 -7.2277 2.00000 172 -7.2095 2.00000 173 -7.1783 2.00000 174 -7.1773 2.00000 175 -7.1348 2.00000 176 -7.1019 2.00000 177 -7.0442 2.00000 178 -7.0236 2.00000 179 -7.0186 2.00000 180 -6.9238 2.00000 181 -6.8717 2.00000 182 -6.8316 2.00000 183 -6.8205 2.00000 184 -6.7901 2.00000 185 -6.7641 2.00000 186 -6.7364 2.00000 187 -6.7275 2.00000 188 -6.7186 2.00000 189 -6.6815 2.00000 190 -6.6486 2.00000 191 -6.6117 2.00000 192 -6.5668 2.00000 193 -6.5258 2.00000 194 -6.5164 2.00000 195 -6.4822 2.00000 196 -6.4800 2.00000 197 -6.4457 2.00000 198 -6.4407 2.00000 199 -6.3781 2.00000 200 -6.3720 2.00000 201 -6.3590 2.00000 202 -6.3218 2.00000 203 -6.2796 2.00000 204 -6.2740 2.00000 205 -6.2278 2.00000 206 -6.2038 2.00000 207 -6.1655 2.00000 208 -6.1351 2.00000 209 -6.0853 2.00000 210 -6.0656 2.00000 211 -6.0383 2.00000 212 -6.0119 2.00000 213 -6.0038 2.00000 214 -5.9155 2.00000 215 -5.8757 2.00000 216 -5.8536 2.00000 217 -5.7983 2.00000 218 -5.7390 2.00000 219 -5.6887 2.00000 220 -5.6750 2.00000 221 -5.6341 2.00000 222 -5.6318 2.00000 223 -5.6076 2.00000 224 -5.5651 2.00000 225 -5.5039 2.00000 226 -5.4775 2.00000 227 -5.4653 2.00000 228 -5.4209 2.00000 229 -5.3856 2.00000 230 -5.2784 2.00000 231 -5.2395 2.00000 232 -5.2307 2.00000 233 -5.2244 2.00000 234 -5.2122 2.00000 235 -5.1572 2.00000 236 -5.1294 2.00000 237 -5.0703 2.00000 238 -5.0536 2.00000 239 -5.0302 2.00000 240 -5.0135 2.00000 241 -4.9701 2.00000 242 -4.9542 2.00000 243 -4.9001 2.00000 244 -4.8993 2.00000 245 -4.8873 2.00000 246 -4.8748 2.00000 247 -4.8599 2.00000 248 -4.8526 2.00000 249 -4.8138 2.00000 250 -4.8088 2.00000 251 -4.7890 2.00000 252 -4.7759 2.00000 253 -4.7524 2.00000 254 -4.7408 2.00000 255 -4.7107 2.00000 256 -4.7087 2.00000 257 -4.6924 2.00000 258 -4.6796 2.00000 259 -4.6464 2.00000 260 -4.6351 2.00000 261 -4.4984 2.00000 262 -4.4977 2.00000 263 -4.4735 2.00000 264 -4.4602 2.00000 265 -4.3827 2.00000 266 -4.3694 2.00000 267 -4.3563 2.00000 268 -4.3542 2.00000 269 -4.3372 2.00000 270 -4.3318 2.00000 271 -4.2632 2.00000 272 -4.2272 2.00000 273 -4.1661 2.00000 274 -4.1518 2.00000 275 -4.1150 2.00000 276 -4.1084 2.00000 277 -3.9851 2.00000 278 -3.9707 2.00000 279 -3.7100 2.00000 280 -3.7057 2.00000 281 0.7090 0.00000 282 0.9376 0.00000 283 1.3488 0.00000 284 1.4394 0.00000 285 1.8478 0.00000 286 1.8496 0.00000 287 2.1145 0.00000 288 2.4978 0.00000 289 2.6661 0.00000 290 2.7169 0.00000 291 2.7492 0.00000 292 2.7524 0.00000 293 2.7657 0.00000 294 2.8785 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-.352E-03 -.782E-12 0.128E-12 -.497E-13 0.000E+00 -.222E-14 0.178E-13 0.465E-06 -.960E-06 0.103E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42957 7.99667 3.93561 -0.004133 0.035390 0.004700 5.47165 8.45075 6.21777 0.003378 -0.002508 -0.002957 5.60202 13.29361 6.15423 -0.010553 0.012676 0.027979 5.69971 2.60085 5.73947 -0.003014 -0.004068 0.000955 -0.02797 0.03113 6.02512 0.004133 -0.035390 -0.004700 2.92995 -0.42295 3.74296 -0.003378 0.002508 0.002957 2.70189 5.42695 4.22126 0.003014 0.004068 -0.000955 2.79958 10.78979 3.80650 0.010553 -0.012676 -0.027979 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93184 4.03672 0.72338 -0.013195 0.000405 0.012655 1.79550 13.06591 8.55792 -0.020442 -0.000575 0.002645 5.66995 0.34713 1.86197 0.015639 -0.010377 -0.003156 2.73165 7.68067 8.09876 -0.015639 0.010377 0.003156 6.60610 11.01749 1.40281 0.020442 0.000575 -0.002645 6.46976 3.99108 9.23735 0.013195 -0.000405 -0.012655 8.50147 13.55981 7.94111 0.048822 -0.052625 0.040211 8.40068 2.61926 7.96980 0.062521 0.022694 -0.000038 3.77245 10.72963 8.05203 -0.080562 0.092093 0.062217 3.91690 5.26113 7.84359 -0.005173 0.014365 0.095889 0.00092 5.40854 1.99092 -0.062521 -0.022694 0.000038 -0.09987 10.52359 2.01961 -0.048822 0.052625 -0.040211 4.48470 2.76667 2.11713 0.005173 -0.014365 -0.095889 4.62915 13.35377 1.90870 0.080562 -0.092093 -0.062217 2.17667 8.09596 5.81638 -0.006457 -0.017258 -0.000974 8.30348 7.41219 7.25823 0.039320 -0.024466 -0.015111 2.58638 14.03568 6.55800 -0.009979 -0.016200 -0.006301 2.80783 1.49503 6.27222 0.011318 0.006609 0.002880 6.22493 -0.06816 4.14435 0.006457 0.017258 0.000974 0.09812 0.61561 2.70249 -0.039320 0.024466 0.015111 5.59377 6.53277 3.68850 -0.011318 -0.006609 -0.002880 5.81522 10.04772 3.40272 0.009979 0.016200 0.006301 4.64230 11.57004 8.87302 -0.014166 0.002555 -0.008422 4.54054 4.28394 8.78420 -0.009410 0.016642 -0.020358 -0.11430 12.52901 8.49016 -0.009319 0.025356 -0.016763 8.38195 4.03103 8.49427 0.032479 0.067477 -0.000017 7.15432 13.24459 8.38329 0.001855 0.002775 0.004785 6.96329 2.16719 8.23707 -0.072729 -0.063503 0.006299 8.96002 14.90601 8.37041 -0.017295 -0.008472 -0.024971 9.37621 1.77628 8.63888 -0.040186 -0.006941 -0.037343 3.84677 9.29018 8.47068 -0.001783 -0.024732 0.005316 4.55856 6.63139 8.06937 -0.008508 -0.018717 0.014157 2.31153 11.16315 8.31231 0.062756 -0.021398 0.000779 2.47815 5.52746 8.19720 0.012446 -0.026517 -0.001100 8.60056 13.49316 6.42969 -0.010659 0.029061 0.025158 8.61484 2.60222 6.48520 0.000745 -0.001357 0.056914 4.07140 10.83921 6.60907 0.006768 -0.000246 -0.040955 4.08548 4.82105 6.46706 0.004185 -0.033720 -0.094409 1.07796 8.44040 8.98523 0.024980 0.019574 -0.009066 2.47935 5.29307 -0.83280 0.055377 0.023003 0.036465 7.55051 10.78532 5.77348 0.003189 0.003886 -0.061673 7.29431 4.99934 5.62282 0.004068 0.072442 0.034458 1.61249 14.62924 9.77304 -0.064199 0.037004 -0.014668 2.45064 1.07793 9.40616 -0.013128 -0.003626 -0.024929 7.15038 10.40774 8.33899 0.020872 0.044545 0.000975 6.69915 5.97303 9.63303 -0.045616 0.002625 0.018113 0.83487 10.94550 6.01405 0.038900 -0.022490 0.065921 0.56831 5.16165 6.21961 0.001734 0.023336 -0.049615 3.05342 8.29510 2.51871 0.070889 -0.015944 0.048181 3.86106 3.74386 1.17653 0.009410 -0.016642 0.020358 3.75930 12.51336 1.08770 0.014166 -0.002555 0.008422 0.01965 3.99677 1.46645 -0.032479 -0.067477 0.000017 8.51590 11.55439 1.47057 0.009319 -0.025356 0.016763 1.43832 5.86061 1.72366 0.072729 0.063503 -0.006299 1.24728 10.83881 1.57744 -0.001855 -0.002775 -0.004785 8.62722 6.25152 1.32185 0.040186 0.006941 0.037343 9.04341 9.17739 1.59031 0.017295 0.008472 0.024971 3.84304 1.39641 1.89135 0.008508 0.018717 -0.014157 4.55483 14.79322 1.49004 0.001783 0.024732 -0.005316 5.92345 2.50034 1.76352 -0.012446 0.026517 0.001100 6.09008 12.92025 1.64841 -0.062756 0.021398 -0.000779 9.38859 5.42558 3.47552 -0.000745 0.001357 -0.056914 9.40287 10.59024 3.53103 0.010659 -0.029061 -0.025158 4.31612 3.20675 3.49367 -0.004185 0.033720 0.094409 4.33020 13.24419 3.35166 -0.006768 0.000246 0.040955 7.32365 -0.41260 0.97549 -0.024980 -0.019574 0.009066 5.92225 2.73473 10.79352 -0.055377 -0.023003 -0.036465 1.10729 3.02846 4.33790 -0.004068 -0.072442 -0.034458 0.85109 13.29808 4.18725 -0.003189 -0.003886 0.061673 5.95096 6.94987 0.55457 0.013128 0.003626 0.024929 6.78911 9.45416 0.18768 0.064199 -0.037004 0.014668 1.70245 2.05477 0.32769 0.045616 -0.002625 -0.018113 1.25122 13.67566 1.62174 -0.020872 -0.044545 -0.000975 7.83329 2.86615 3.74112 -0.001734 -0.023336 0.049615 7.56673 13.13790 3.94667 -0.038900 0.022490 -0.065921 5.34818 -0.26730 7.44201 -0.070889 0.015944 -0.048181 0.22771 8.20660 8.52248 -0.002347 0.010260 0.004471 1.15477 9.41954 8.98116 0.009074 -0.022781 -0.007063 2.06965 6.15734 -0.62704 0.035406 -0.024823 -0.024415 3.44423 5.45588 -0.83277 -0.043164 -0.035320 0.003887 6.78439 10.67511 5.16417 -0.001033 -0.007643 -0.017486 6.69920 5.45787 4.95534 0.020033 -0.013599 0.021462 7.31005 10.67150 6.75404 0.007385 -0.025035 0.018343 7.50799 5.68650 6.30720 -0.018726 -0.038591 -0.039681 2.09660 15.51289 9.66626 -0.023104 -0.052771 -0.006025 2.74362 1.17669 8.46831 -0.017818 0.002544 0.023045 0.67195 14.86726 9.51149 0.071359 0.000403 0.022674 1.54498 1.46363 9.36304 0.023792 0.020175 0.012481 7.91973 10.93064 8.65007 -0.041902 -0.027055 -0.019919 7.45956 6.36526 9.14363 0.023326 0.014571 -0.028671 6.37573 10.93319 8.66435 -0.024267 0.008048 -0.003506 5.91215 6.45119 9.26295 0.027439 -0.026134 -0.005522 0.95497 9.98141 5.86089 -0.006674 0.024562 -0.010110 0.09417 5.97227 6.54087 0.007824 0.002608 0.029236 1.30467 11.10886 6.87024 -0.024044 -0.003415 -0.047019 1.17660 4.93562 6.95944 0.020144 -0.005525 0.053692 2.43580 7.65996 2.10787 -0.019688 -0.059916 -0.026149 3.86643 7.79566 2.74684 -0.065542 0.022578 0.007600 8.17389 -0.17880 1.43824 0.002347 -0.010260 -0.004471 7.24683 -1.39174 0.97956 -0.009074 0.022781 0.007063 6.33195 1.87046 10.58776 -0.035406 0.024823 0.024415 4.95737 2.57192 10.79350 0.043164 0.035320 -0.003887 1.70240 2.56993 5.00538 -0.020033 0.013599 -0.021462 1.61721 13.40829 4.79656 0.001033 0.007643 0.017486 0.89361 2.34130 3.65352 0.018726 0.038591 0.039681 1.09155 13.41190 3.20668 -0.007385 0.025035 -0.018343 5.65798 6.85111 1.49242 0.017818 -0.002544 -0.023045 6.30500 8.57051 0.29446 0.023104 0.052771 0.006025 6.85662 6.56417 0.59768 -0.023792 -0.020175 -0.012481 7.72965 9.21614 0.44923 -0.071359 -0.000403 -0.022674 0.94205 1.66254 0.81710 -0.023326 -0.014571 0.028671 0.48187 13.15276 1.31066 0.041902 0.027055 0.019919 2.48945 1.57661 0.69777 -0.027439 0.026134 0.005522 2.02588 13.15021 1.29638 0.024267 -0.008048 0.003506 8.30743 2.05553 3.41985 -0.007824 -0.002608 -0.029236 7.44663 14.10199 4.09983 0.006674 -0.024562 0.010110 7.22501 3.09218 3.00129 -0.020144 0.005525 -0.053692 7.09693 12.97454 3.09048 0.024044 0.003415 0.047019 5.96581 0.36784 7.85285 0.019688 0.059916 0.026149 4.53517 0.23214 7.21388 0.065542 -0.022578 -0.007600 ----------------------------------------------------------------------------------- total drift: -0.000050 -0.000058 -0.000341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1653294429 eV energy without entropy= -680.1653294429 energy(sigma->0) = -680.16532944 d Force = 0.2122092E-02[ 0.166E-02, 0.258E-02] d Energy = 0.2210466E-02-0.884E-04 d Force = 0.4759886E+01[ 0.477E+01, 0.475E+01] d Ewald = 0.4759885E+01 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002210 1 .order -0.002122 -0.002584 -0.001660 (g-gl).g = 0.301E-01 g.g = 0.258E-01 gl.gl = 0.169E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho =-0.282E-02 gamma = 1.78329 trial = 0.12434 opt step = 0.34765 (harmonic = 0.34765) maximal distance =0.01000204 next E = -680.166732 (d E = -0.00361) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3056388E-02 (-0.2335906E+00) number of electron 559.9999996 magnetization augmentation part 34.7297274 magnetization free energy = -0.670538710239E+03 energy without entropy= -0.670538710239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4316931E-02 (-0.5063208E-02) number of electron 559.9999996 magnetization augmentation part 34.7303598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.670543027170E+03 energy without entropy= -0.670543027170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2780776E-03 (-0.1331623E-03) number of electron 559.9999996 magnetization augmentation part 34.7300214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 1.0508 1.7107 free energy = -0.670542749093E+03 energy without entropy= -0.670542749093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7898571E-04 (-0.7979768E-04) number of electron 559.9999996 magnetization augmentation part 34.7300214 magnetization free energy = -0.670542670107E+03 energy without entropy= -0.670542670107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8660 2 -39.1173 3 -38.4330 4 -38.5846 5 -38.8660 6 -39.1173 7 -38.5846 8 -38.4330 9 -42.4361 10 -42.7146 11 -43.5338 12 -43.3080 13 -43.4997 14 -43.4997 15 -43.3080 16 -43.5338 17 -97.8217 18 -98.3859 19 -98.3672 20 -98.8063 21 -98.3859 22 -97.8217 23 -98.8063 24 -98.3672 25 -97.2507 26 -97.2728 27 -97.3247 28 -96.8240 29 -97.2507 30 -97.2728 31 -96.8240 32 -97.3247 33 -77.6813 34 -78.6232 35 -77.7332 36 -77.9849 37 -77.1424 38 -78.0972 39 -77.3638 40 -77.7563 41 -78.1758 42 -78.5196 43 -78.4189 44 -78.4368 45 -77.6280 46 -78.1781 47 -77.7974 48 -78.1418 49 -79.3740 50 -80.0405 51 -78.4451 52 -78.8751 53 -78.3462 54 -78.0598 55 -78.1310 56 -79.0890 57 -78.6624 58 -78.8203 59 -77.7009 60 -78.6232 61 -77.6813 62 -77.9849 63 -77.7332 64 -78.0972 65 -77.1424 66 -77.7563 67 -77.3638 68 -78.5196 69 -78.1758 70 -78.4368 71 -78.4189 72 -78.1781 73 -77.6280 74 -78.1418 75 -77.7974 76 -79.3740 77 -80.0405 78 -78.8751 79 -78.4451 80 -78.0598 81 -78.3462 82 -79.0890 83 -78.1310 84 -78.8203 85 -78.6624 86 -77.7009 87 -42.5039 88 -42.9803 89 -43.6784 90 -43.6708 91 -42.2653 92 -41.9679 93 -41.3667 94 -42.3706 95 -41.2491 96 -41.6220 97 -41.6008 98 -41.6440 99 -41.9189 100 -42.5122 101 -41.4238 102 -42.4309 103 -42.3381 104 -42.2188 105 -42.0742 106 -42.3299 107 -41.6058 108 -41.5739 109 -42.5039 110 -42.9803 111 -43.6784 112 -43.6708 113 -41.9679 114 -42.2653 115 -42.3706 116 -41.3667 117 -41.6219 118 -41.2491 119 -41.6440 120 -41.6008 121 -42.5122 122 -41.9188 123 -42.4309 124 -41.4238 125 -42.2188 126 -42.3381 127 -42.3298 128 -42.0742 129 -41.6057 130 -41.5739 E-fermi : -3.3605 XC(G=0): -4.1703 alpha+bet : -3.3226 Fermi energy: -3.3605122882 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8464 2.00000 2 -31.8464 2.00000 3 -31.5896 2.00000 4 -31.5896 2.00000 5 -31.3215 2.00000 6 -31.3184 2.00000 7 -31.1568 2.00000 8 -31.1549 2.00000 9 -27.2210 2.00000 10 -27.2209 2.00000 11 -26.7800 2.00000 12 -26.7783 2.00000 13 -26.7307 2.00000 14 -26.7306 2.00000 15 -26.2307 2.00000 16 -26.2288 2.00000 17 -24.7046 2.00000 18 -24.7045 2.00000 19 -23.9613 2.00000 20 -23.9613 2.00000 21 -23.7657 2.00000 22 -23.7655 2.00000 23 -23.6396 2.00000 24 -23.5267 2.00000 25 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0.366E+01 0.138E+01 0.671E+01 0.530E-03 0.365E-03 -.538E-03 -.349E+02 -.316E+02 -.134E+03 0.403E+02 0.368E+02 0.137E+03 -.539E+01 -.516E+01 -.347E+01 0.194E-02 0.393E-03 -.995E-04 0.632E+02 -.296E+02 -.655E+02 -.700E+02 0.334E+02 0.635E+02 0.680E+01 -.381E+01 0.199E+01 -.319E-02 0.872E-03 -.186E-02 ----------------------------------------------------------------------------------------------- -.455E-04 -.457E-04 -.374E-03 -.469E-12 0.171E-12 0.604E-12 -.977E-14 -.169E-13 -.120E-13 0.574E-07 -.141E-05 0.114E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42890 7.99785 3.93569 -0.007912 0.040456 0.005349 5.47336 8.45303 6.21837 0.004914 -0.001961 -0.003183 5.60203 13.29580 6.15444 -0.011697 0.017175 0.031757 5.69927 2.60244 5.73960 -0.005982 -0.002196 0.003690 -0.02730 0.02995 6.02504 0.007912 -0.040456 -0.005349 2.92825 -0.42523 3.74235 -0.004914 0.001961 0.003183 2.70233 5.42536 4.22113 0.005982 0.002196 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1.72202 0.087644 0.081333 0.039131 1.24706 10.83895 1.57399 0.027413 -0.001733 0.008027 8.62755 6.25261 1.32135 -0.004763 0.010737 0.043745 9.04301 9.17693 1.59127 0.033943 0.053520 0.040096 3.84322 1.39679 1.89286 0.018158 0.022833 -0.018841 4.55312 14.79387 1.48960 0.022202 -0.006165 -0.000107 5.92352 2.50120 1.76153 0.021237 0.007462 -0.006476 6.09122 12.92189 1.64873 -0.064423 0.011537 -0.013152 9.38676 5.42590 3.47664 0.003901 0.009958 -0.075524 9.40684 10.59138 3.53088 -0.006209 -0.030519 -0.036159 4.31933 3.20773 3.49468 -0.009137 0.003889 -0.001906 4.33061 13.24424 3.35188 0.000088 -0.002720 0.009534 7.32235 -0.41344 0.97484 -0.003330 0.010206 0.020259 5.91855 2.73808 10.79281 -0.028707 0.002898 -0.017417 1.10691 3.02811 4.33732 0.009433 -0.059678 -0.009612 0.84992 13.30192 4.19028 0.012042 -0.016810 0.010288 5.95098 6.94846 0.55364 0.015205 0.011359 0.015454 6.79016 9.45373 0.18646 0.053715 -0.085611 0.033455 1.70214 2.05422 0.32968 -0.019178 -0.006140 -0.012626 1.25386 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0.009556 -0.024518 0.94123 1.66146 0.82027 0.014644 0.005926 0.006172 0.48359 13.15556 1.31369 0.017427 0.006143 0.006586 2.48851 1.57596 0.69836 0.001355 0.009403 0.018804 2.02779 13.15003 1.29710 0.015327 -0.005964 0.009279 8.30696 2.05734 3.41990 -0.000980 -0.015381 -0.036043 7.44653 14.10167 4.09922 0.007379 -0.022672 0.013540 7.22419 3.09355 3.00088 -0.008897 0.001594 -0.041247 7.09740 12.97432 3.09079 0.010608 -0.003520 0.025161 5.96774 0.37426 7.85067 -0.008397 0.042958 0.012813 4.53532 0.23405 7.21295 0.056928 -0.008171 -0.007556 ----------------------------------------------------------------------------------- total drift: -0.000045 -0.000047 -0.000362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1668213649 eV energy without entropy= -680.1668213649 energy(sigma->0) = -680.16682136 d Force = 0.1009194E-02[-0.963E-03, 0.298E-02] d Energy = 0.1491922E-02-0.483E-03 d Force = 0.8587071E+01[ 0.861E+01, 0.856E+01] d Ewald = 0.8587072E+01-0.165E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2834674E-03 (-0.1393528E-01) number of electron 559.9999999 magnetization augmentation part 34.7300159 magnetization free energy = -0.670542465625E+03 energy without entropy= -0.670542465625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2799656E-03 (-0.3020157E-03) number of electron 559.9999999 magnetization augmentation part 34.7300090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.670542745591E+03 energy without entropy= -0.670542745591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1612817E-04 (-0.5233421E-05) number of electron 559.9999999 magnetization augmentation part 34.7300090 magnetization free energy = -0.670542729463E+03 energy without entropy= -0.670542729463E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8655 2 -39.1166 3 -38.4332 4 -38.5839 5 -38.8655 6 -39.1166 7 -38.5839 8 -38.4332 9 -42.4362 10 -42.7148 11 -43.5338 12 -43.3079 13 -43.4997 14 -43.4997 15 -43.3079 16 -43.5338 17 -97.8216 18 -98.3851 19 -98.3670 20 -98.8059 21 -98.3851 22 -97.8216 23 -98.8059 24 -98.3670 25 -97.2506 26 -97.2727 27 -97.3248 28 -96.8233 29 -97.2506 30 -97.2727 31 -96.8233 32 -97.3248 33 -77.6800 34 -78.6212 35 -77.7302 36 -77.9825 37 -77.1460 38 -78.0955 39 -77.3656 40 -77.7569 41 -78.1786 42 -78.5178 43 -78.4196 44 -78.4378 45 -77.6258 46 -78.1793 47 -77.7970 48 -78.1451 49 -79.3744 50 -80.0410 51 -78.4471 52 -78.8747 53 -78.3458 54 -78.0592 55 -78.1318 56 -79.0878 57 -78.6623 58 -78.8196 59 -77.6966 60 -78.6212 61 -77.6800 62 -77.9825 63 -77.7302 64 -78.0955 65 -77.1460 66 -77.7569 67 -77.3656 68 -78.5178 69 -78.1786 70 -78.4378 71 -78.4196 72 -78.1793 73 -77.6258 74 -78.1451 75 -77.7970 76 -79.3744 77 -80.0410 78 -78.8747 79 -78.4471 80 -78.0592 81 -78.3458 82 -79.0878 83 -78.1318 84 -78.8196 85 -78.6623 86 -77.6966 87 -42.5054 88 -42.9789 89 -43.6776 90 -43.6686 91 -42.2639 92 -41.9688 93 -41.3701 94 -42.3685 95 -41.2529 96 -41.6211 97 -41.6021 98 -41.6432 99 -41.9186 100 -42.5155 101 -41.4255 102 -42.4274 103 -42.3382 104 -42.2175 105 -42.0725 106 -42.3307 107 -41.6050 108 -41.5703 109 -42.5055 110 -42.9789 111 -43.6776 112 -43.6686 113 -41.9688 114 -42.2639 115 -42.3686 116 -41.3702 117 -41.6210 118 -41.2529 119 -41.6432 120 -41.6022 121 -42.5156 122 -41.9186 123 -42.4274 124 -41.4256 125 -42.2176 126 -42.3382 127 -42.3306 128 -42.0725 129 -41.6050 130 -41.5703 E-fermi : -3.3603 XC(G=0): -4.1699 alpha+bet : -3.3226 Fermi energy: -3.3602720052 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8457 2.00000 2 -31.8457 2.00000 3 -31.5891 2.00000 4 -31.5891 2.00000 5 -31.3208 2.00000 6 -31.3177 2.00000 7 -31.1571 2.00000 8 -31.1552 2.00000 9 -27.2210 2.00000 10 -27.2209 2.00000 11 -26.7790 2.00000 12 -26.7773 2.00000 13 -26.7321 2.00000 14 -26.7319 2.00000 15 -26.2309 2.00000 16 -26.2290 2.00000 17 -24.7040 2.00000 18 -24.7039 2.00000 19 -23.9614 2.00000 20 -23.9614 2.00000 21 -23.7652 2.00000 22 -23.7650 2.00000 23 -23.6390 2.00000 24 -23.5262 2.00000 25 -23.4631 2.00000 26 -23.4180 2.00000 27 -23.3941 2.00000 28 -23.3762 2.00000 29 -23.2447 2.00000 30 -23.2382 2.00000 31 -23.1961 2.00000 32 -23.1842 2.00000 33 -23.0848 2.00000 34 -23.0844 2.00000 35 -23.0323 2.00000 36 -23.0248 2.00000 37 -22.8205 2.00000 38 -22.8177 2.00000 39 -22.7328 2.00000 40 -22.7304 2.00000 41 -22.6983 2.00000 42 -22.6968 2.00000 43 -22.6612 2.00000 44 -22.6588 2.00000 45 -22.6318 2.00000 46 -22.6238 2.00000 47 -22.5549 2.00000 48 -22.5501 2.00000 49 -22.5383 2.00000 50 -22.5371 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42906 7.99756 3.93567 -0.006830 0.037996 0.005171 5.47294 8.45247 6.21822 0.004592 -0.003675 -0.003414 5.60203 13.29526 6.15439 -0.011198 0.015332 0.031326 5.69938 2.60205 5.73957 -0.004790 -0.003850 0.003492 -0.02746 0.03024 6.02506 0.006830 -0.037996 -0.005171 2.92866 -0.42467 3.74250 -0.004592 0.003675 0.003414 2.70222 5.42575 4.22116 0.004790 0.003850 -0.003492 2.79957 10.78814 3.80634 0.011198 -0.015332 -0.031326 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.93191 4.03643 0.72399 -0.017349 0.006771 0.016778 1.79513 13.06534 8.55973 -0.024535 0.002019 0.005618 5.67022 0.34735 1.86200 0.005809 -0.010506 -0.003122 2.73138 7.68045 8.09873 -0.005809 0.010506 0.003122 6.60647 11.01806 1.40100 0.024535 -0.002019 -0.005618 6.46969 3.99137 9.23674 0.017349 -0.006771 -0.016778 8.50066 13.55920 7.94153 0.061356 0.001426 0.049447 8.40218 2.61853 7.96886 -0.003773 0.048578 0.039694 3.77191 10.72946 8.05236 -0.065793 0.070252 0.039497 3.91602 5.26089 7.84439 0.016609 0.005904 -0.007742 -0.00058 5.40927 1.99186 0.003773 -0.048578 -0.039694 -0.09906 10.52420 2.01919 -0.061356 -0.001426 -0.049447 4.48559 2.76691 2.11633 -0.016609 -0.005904 0.007742 4.62969 13.35394 1.90837 0.065793 -0.070252 -0.039497 2.17852 8.09563 5.81641 -0.011648 -0.016376 -0.002754 8.30334 7.41249 7.25846 0.045830 -0.023541 -0.012108 2.58637 14.03538 6.56066 -0.008393 -0.016472 -0.009351 2.80756 1.49409 6.27115 0.009168 0.006758 0.004023 6.22308 -0.06783 4.14432 0.011648 0.016376 0.002754 0.09826 0.61531 2.70226 -0.045830 0.023541 0.012108 5.59404 6.53371 3.68958 -0.009168 -0.006758 -0.004023 5.81523 10.04802 3.40006 0.008393 0.016472 0.009351 4.64146 11.57010 8.87347 -0.020844 0.007069 -0.006256 4.54009 4.28417 8.78407 0.003350 0.000681 -0.005141 -0.11532 12.52916 8.49058 0.015033 0.011591 -0.018515 8.38118 4.03001 8.49431 0.057511 0.076003 -0.013345 7.15449 13.24448 8.38589 -0.020438 0.001756 -0.000896 6.96452 2.16747 8.23830 -0.079442 -0.077799 -0.022375 8.96033 14.90636 8.36969 -0.028488 -0.042522 -0.039249 9.37596 1.77546 8.63926 -0.006083 -0.011248 -0.043055 3.84806 9.28969 8.47102 -0.009788 -0.004972 0.004377 4.55843 6.63111 8.06824 -0.016291 -0.021263 0.015690 2.31066 11.16191 8.31207 0.060021 -0.018903 0.008148 2.47810 5.52681 8.19871 -0.015657 -0.013814 0.008944 8.59756 13.49230 6.42981 -0.008652 0.025222 0.031714 8.61623 2.60198 6.48436 0.005476 -0.008487 0.067886 4.07109 10.83917 6.60890 -0.000090 0.001541 -0.016136 4.08306 4.82031 6.46629 0.002821 -0.012474 -0.020306 1.07893 8.44104 8.98573 0.010324 -0.002823 -0.017021 2.48215 5.29054 -0.83226 0.039367 0.004930 0.023849 7.55139 10.78242 5.77118 -0.002645 0.006504 -0.027906 7.29460 4.99960 5.62327 -0.005789 0.062594 0.016462 1.61170 14.62957 9.77397 -0.055398 0.074874 -0.027813 2.45063 1.07899 9.40686 -0.014213 -0.006738 -0.016634 7.14839 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-0.010726 -0.007164 ----------------------------------------------------------------------------------- total drift: -0.000047 -0.000049 -0.000364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1667569752 eV energy without entropy= -680.1667569752 energy(sigma->0) = -680.16675698 d Force = 0.4261419E-04[-0.150E-03, 0.235E-03] d Energy =-0.6438968E-04 0.107E-03 d Force =-0.2100990E+01[-0.210E+01,-0.210E+01] d Ewald =-0.2100991E+01 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5820213E-04 (-0.2250358E-02) number of electron 559.9999998 magnetization augmentation part 34.7299697 magnetization free energy = -0.670542687389E+03 energy without entropy= -0.670542687389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5369150E-04 (-0.5702500E-04) number of electron 559.9999998 magnetization augmentation part 34.7299697 magnetization free energy = -0.670542741080E+03 energy without entropy= -0.670542741080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8654 2 -39.1167 3 -38.4329 4 -38.5836 5 -38.8654 6 -39.1167 7 -38.5836 8 -38.4329 9 -42.4363 10 -42.7146 11 -43.5335 12 -43.3079 13 -43.4997 14 -43.4997 15 -43.3079 16 -43.5335 17 -97.8214 18 -98.3851 19 -98.3665 20 -98.8059 21 -98.3851 22 -97.8214 23 -98.8059 24 -98.3665 25 -97.2501 26 -97.2726 27 -97.3245 28 -96.8230 29 -97.2501 30 -97.2726 31 -96.8230 32 -97.3245 33 -77.6800 34 -78.6219 35 -77.7299 36 -77.9806 37 -77.1473 38 -78.0933 39 -77.3645 40 -77.7585 41 -78.1788 42 -78.5172 43 -78.4204 44 -78.4391 45 -77.6252 46 -78.1811 47 -77.7962 48 -78.1434 49 -79.3748 50 -80.0410 51 -78.4479 52 -78.8744 53 -78.3445 54 -78.0592 55 -78.1320 56 -79.0871 57 -78.6627 58 -78.8195 59 -77.6948 60 -78.6219 61 -77.6800 62 -77.9806 63 -77.7299 64 -78.0933 65 -77.1473 66 -77.7585 67 -77.3645 68 -78.5171 69 -78.1788 70 -78.4391 71 -78.4204 72 -78.1811 73 -77.6251 74 -78.1434 75 -77.7962 76 -79.3748 77 -80.0410 78 -78.8744 79 -78.4479 80 -78.0592 81 -78.3445 82 -79.0871 83 -78.1320 84 -78.8195 85 -78.6627 86 -77.6948 87 -42.5038 88 -42.9805 89 -43.6749 90 -43.6713 91 -42.2655 92 -41.9678 93 -41.3681 94 -42.3696 95 -41.2505 96 -41.6201 97 -41.6018 98 -41.6432 99 -41.9172 100 -42.5146 101 -41.4260 102 -42.4289 103 -42.3379 104 -42.2169 105 -42.0737 106 -42.3304 107 -41.6058 108 -41.5708 109 -42.5038 110 -42.9806 111 -43.6749 112 -43.6713 113 -41.9678 114 -42.2655 115 -42.3696 116 -41.3681 117 -41.6200 118 -41.2505 119 -41.6433 120 -41.6018 121 -42.5147 122 -41.9172 123 -42.4289 124 -41.4260 125 -42.2169 126 -42.3379 127 -42.3304 128 -42.0736 129 -41.6058 130 -41.5708 E-fermi : -3.3602 XC(G=0): -4.1696 alpha+bet : -3.3226 Fermi energy: -3.3601616010 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8458 2.00000 2 -31.8458 2.00000 3 -31.5890 2.00000 4 -31.5890 2.00000 5 -31.3205 2.00000 6 -31.3174 2.00000 7 -31.1568 2.00000 8 -31.1549 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----------------------------------------------------------------------------------- 8.42900 7.99768 3.93567 -0.007097 0.039149 0.005382 5.47310 8.45269 6.21828 0.004915 -0.002650 -0.003622 5.60203 13.29547 6.15441 -0.011355 0.016306 0.031590 5.69934 2.60220 5.73958 -0.005219 -0.003249 0.003632 -0.02740 0.03012 6.02505 0.007097 -0.039149 -0.005382 2.92850 -0.42489 3.74244 -0.004915 0.002650 0.003622 2.70226 5.42560 4.22115 0.005219 0.003249 -0.003632 2.79957 10.78793 3.80632 0.011355 -0.016306 -0.031590 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.93192 4.03639 0.72406 -0.017905 0.007626 0.017090 1.79509 13.06527 8.55996 -0.024724 0.002486 0.005461 5.67025 0.34737 1.86200 0.004988 -0.010708 -0.002882 2.73135 7.68043 8.09873 -0.004988 0.010708 0.002882 6.60651 11.01813 1.40077 0.024724 -0.002486 -0.005461 6.46968 3.99141 9.23666 0.017905 -0.007626 -0.017090 8.50056 13.55912 7.94159 0.064974 0.007075 0.048815 8.40237 2.61844 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----------------------------------------------------------------------------------- total drift: -0.000046 -0.000048 -0.000366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1668167993 eV energy without entropy= -680.1668167993 energy(sigma->0) = -680.16681680 d Force = 0.4362379E-04[ 0.289E-04, 0.583E-04] d Energy = 0.5982404E-04-0.162E-04 d Force = 0.8175883E+00[ 0.818E+00, 0.817E+00] d Ewald = 0.8175885E+00-0.234E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2008145E-02 (-0.6824614E-02) number of electron 559.9999997 magnetization augmentation part 34.7322156 magnetization free energy = -0.670544695534E+03 energy without entropy= -0.670544695534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1492649E-03 (-0.2095533E-03) number of electron 559.9999997 magnetization augmentation part 34.7322462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 1.0949 free energy = -0.670544844799E+03 energy without entropy= -0.670544844799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2550250E-04 (-0.7882678E-05) number of electron 559.9999997 magnetization augmentation part 34.7322462 magnetization free energy = -0.670544819296E+03 energy without entropy= -0.670544819296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8646 2 -39.1156 3 -38.4321 4 -38.5826 5 -38.8646 6 -39.1156 7 -38.5826 8 -38.4321 9 -42.4370 10 -42.7149 11 -43.5337 12 -43.3114 13 -43.4984 14 -43.4984 15 -43.3114 16 -43.5337 17 -97.8208 18 -98.3845 19 -98.3663 20 -98.8050 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104147.68895103457.88845************ -553.60796 214.54767 730.55933 Hartree113132.92552112745.46883************ -272.32506 25.08714 415.66790 E(xc) -2505.05319 -2507.39569 -2507.61806 -0.74308 0.27013 3.04180 Local ************************211621.11849 767.96905 -196.81582 -1045.27950 n-local -670.63973 -675.38423 -677.39114 -4.04380 6.17575 -2.20976 augment 150.10511 157.95794 166.40508 3.43528 -3.65934 -5.55044 Kinetic 10122.58341 10255.51564 10325.56672 61.52873 -45.18037 -97.58431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09682 -10.47048 -8.06578 -0.79092 0.30541 0.66047 ------------------------------------------------------------------------------------- Total -1.88275 0.80910 -3.42788 1.42223 0.73057 -0.69451 in kB -0.85074 0.36560 -1.54891 0.64265 0.33012 -0.31382 external pressure = -0.68 kB Pullay stress = 0.00 kB VOLUME and 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-0.005406 -0.015961 0.94136 1.66157 0.82010 0.008910 0.003198 0.009536 0.48362 13.15541 1.31352 0.012175 0.000990 0.004232 2.48856 1.57610 0.69845 -0.001873 0.011421 0.016995 2.02777 13.15000 1.29712 0.016403 -0.007722 0.008989 8.30698 2.05709 3.41962 -0.002425 -0.010439 -0.032014 7.44659 14.10151 4.09937 0.003854 -0.008510 0.013274 7.22417 3.09346 3.00058 0.002417 -0.002062 -0.024823 7.09747 12.97432 3.09100 0.001289 -0.004053 0.008907 5.96756 0.37412 7.85096 -0.017926 0.031355 0.005657 4.53575 0.23383 7.21296 0.030775 0.006722 -0.014587 ----------------------------------------------------------------------------------- total drift: -0.000046 -0.000046 -0.000371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1686973919 eV energy without entropy= -680.1686973919 energy(sigma->0) = -680.16869739 d Force = 0.1887461E-02[ 0.149E-02, 0.228E-02] d Energy = 0.1880593E-02 0.687E-05 d Force =-0.1298983E+01[-0.130E+01,-0.130E+01] d Ewald =-0.1298982E+01-0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001881 1 .order -0.001887 -0.002282 -0.001493 (g-gl).g = 0.247E-02 g.g = 0.139E-01 gl.gl = 0.258E-01 g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.136E-02 gamma = 0.09553 trial = 0.16234 opt step = 0.46929 (harmonic = 0.46929) maximal distance =0.00235135 next E = -680.170115 (d E = -0.00330) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1221401E-02 (-0.2417673E-01) number of electron 559.9999995 magnetization augmentation part 34.7363812 magnetization free energy = -0.670546066200E+03 energy without entropy= -0.670546066200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5058704E-03 (-0.7299007E-03) number of electron 559.9999995 magnetization augmentation part 34.7364974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 1.1162 free energy = -0.670546572070E+03 energy without entropy= -0.670546572070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8884462E-04 (-0.3144274E-04) number of electron 559.9999995 magnetization augmentation part 34.7364974 magnetization free energy = -0.670546483226E+03 energy without entropy= -0.670546483226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8629 2 -39.1132 3 -38.4292 4 -38.5801 5 -38.8629 6 -39.1132 7 -38.5801 8 -38.4292 9 -42.4381 10 -42.7159 11 -43.5349 12 -43.3198 13 -43.4952 14 -43.4952 15 -43.3198 16 -43.5349 17 -97.8191 18 -98.3842 19 -98.3648 20 -98.8032 21 -98.3842 22 -97.8191 23 -98.8032 24 -98.3648 25 -97.2455 26 -97.2702 27 -97.3259 28 -96.8164 29 -97.2455 30 -97.2702 31 -96.8164 32 -97.3259 33 -77.6834 34 -78.6187 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0.016784 -0.011401 0.008490 8.30689 2.05713 3.41910 -0.003942 -0.005024 -0.025744 7.44668 14.10113 4.09949 -0.002455 0.019613 0.013727 7.22391 3.09368 2.99989 0.026722 -0.010992 0.009599 7.09772 12.97425 3.09146 -0.020618 -0.007187 -0.029066 5.96776 0.37566 7.85090 -0.044548 0.001720 -0.012872 4.53662 0.23396 7.21273 -0.021187 0.037059 -0.028915 ----------------------------------------------------------------------------------- total drift: -0.000044 -0.000043 -0.000379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1699866831 eV energy without entropy= -680.1699866831 energy(sigma->0) = -680.16998668 d Force = 0.1329116E-02[-0.164E-03, 0.282E-02] d Energy = 0.1289291E-02 0.398E-04 d Force =-0.2465347E+01[-0.247E+01,-0.246E+01] d Ewald =-0.2465344E+01-0.226E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1315190E-02 (-0.1122693E-01) number of electron 559.9999993 magnetization augmentation part 34.7366315 magnetization free energy = -0.670547887260E+03 energy without entropy= -0.670547887260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1780032E-03 (-0.2859637E-03) number of electron 559.9999993 magnetization augmentation part 34.7366981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.670548065263E+03 energy without entropy= -0.670548065263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2389814E-04 (-0.1214809E-04) number of electron 559.9999993 magnetization augmentation part 34.7366981 magnetization free energy = -0.670548041365E+03 energy without entropy= -0.670548041365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251822 Edisp (eV): -9.62347 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 104152.14562103461.93969************ -550.95134 216.27779 731.20295 Hartree113136.82700112749.47976************ -270.39221 26.02554 416.18312 E(xc) -2505.13385 -2507.47203 -2507.70002 -0.74159 0.27402 3.03873 Local ************************211630.00988 763.41614 -199.36946 -1046.38023 n-local -670.80107 -675.49366 -677.63035 -4.00599 6.18592 -2.24432 augment 150.11687 157.97903 166.44683 3.42354 -3.65876 -5.54642 Kinetic 10122.85982 10255.78373 10326.31846 61.34596 -45.29828 -97.45562 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09870 -10.47478 -8.07265 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3.65431 -0.000955 -0.030235 -0.026607 1.09263 13.41265 3.20953 -0.014426 0.019006 0.023339 5.65827 6.85080 1.49077 0.007847 -0.007345 0.010583 6.30659 8.57132 0.29278 -0.011616 -0.008743 0.013057 6.85662 6.56342 0.59645 -0.001963 -0.030395 -0.007931 7.72844 9.21423 0.44912 0.050600 -0.034378 0.005771 0.94149 1.66146 0.82104 0.003755 0.002004 0.009978 0.48437 13.15600 1.31426 0.002056 -0.010002 -0.002839 2.48831 1.57635 0.69913 -0.000962 0.012566 0.014032 2.02868 13.14971 1.29756 0.020781 -0.014665 0.007570 8.30681 2.05710 3.41857 -0.007962 0.002125 -0.020342 7.44670 14.10115 4.09969 -0.003954 0.021132 0.012300 7.22407 3.09367 2.99965 0.020468 -0.007851 0.004629 7.09762 12.97414 3.09138 -0.019375 -0.004879 -0.026693 5.96738 0.37644 7.85074 -0.023383 0.019308 -0.000141 4.53682 0.23442 7.21231 -0.001053 0.021955 -0.023634 ----------------------------------------------------------------------------------- total drift: -0.000044 -0.000041 -0.000383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1715132315 eV energy without entropy= -680.1715132315 energy(sigma->0) = -680.17151323 d Force = 0.1557538E-02[ 0.125E-02, 0.187E-02] d Energy = 0.1526548E-02 0.310E-04 d Force =-0.1055385E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1055384E+01-0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001527 1 .order -0.001558 -0.001870 -0.001245 (g-gl).g = 0.950E-02 g.g = 0.872E-02 gl.gl = 0.139E-01 g(Force) = 0.872E-02 g(Stress)= 0.000E+00 ortho =-0.535E-03 gamma = 0.68197 trial = 0.22373 opt step = 0.66946 (harmonic = 0.66946) maximal distance =0.00306915 next E = -680.172785 (d E = -0.00280) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4965228E-03 (-0.4443791E-01) number of electron 559.9999990 magnetization augmentation part 34.7374884 magnetization free energy = -0.670548561786E+03 energy without entropy= -0.670548561786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7381711E-03 (-0.1131689E-02) number of electron 559.9999990 magnetization augmentation part 34.7375597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 1.0014 free energy = -0.670549299957E+03 energy without entropy= -0.670549299957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1014914E-03 (-0.4710192E-04) number of electron 559.9999990 magnetization augmentation part 34.7376497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 1.0613 1.8228 free energy = -0.670549198466E+03 energy without entropy= -0.670549198466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1654190E-04 (-0.3181843E-04) number of electron 559.9999990 magnetization augmentation part 34.7376497 magnetization free energy = -0.670549181924E+03 energy without entropy= -0.670549181924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8574 2 -39.1153 3 -38.4307 4 -38.5763 5 -38.8574 6 -39.1153 7 -38.5763 8 -38.4307 9 -42.4416 10 -42.7178 11 -43.5378 12 -43.3202 13 -43.4931 14 -43.4931 15 -43.3202 16 -43.5378 17 -97.8158 18 -98.3841 19 -98.3601 20 -98.7998 21 -98.3841 22 -97.8158 23 -98.7998 24 -98.3601 25 -97.2421 26 -97.2724 27 -97.3280 28 -96.8130 29 -97.2422 30 -97.2724 31 -96.8130 32 -97.3280 33 -77.6659 34 -78.6106 35 -77.7378 36 -77.9984 37 -77.1483 38 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-0.016287 0.017216 -0.009362 7.44674 14.10120 4.10010 -0.006229 0.023010 0.009244 7.22439 3.09365 2.99918 0.007461 -0.000793 -0.006343 7.09742 12.97392 3.09122 -0.016526 -0.000451 -0.022641 5.96662 0.37800 7.85040 0.021584 0.056340 0.026919 4.53722 0.23534 7.21145 0.041881 -0.009893 -0.012153 ----------------------------------------------------------------------------------- total drift: -0.000044 -0.000035 -0.000391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1725897835 eV energy without entropy= -680.1725897835 energy(sigma->0) = -680.17258978 d Force = 0.1003753E-02[-0.473E-03, 0.248E-02] d Energy = 0.1076552E-02-0.728E-04 d Force =-0.2104418E+01[-0.211E+01,-0.210E+01] d Ewald =-0.2104417E+01-0.749E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1226462E-02 (-0.1034022E-01) number of electron 559.9999989 magnetization augmentation part 34.7355994 magnetization free energy = -0.670550424928E+03 energy without entropy= -0.670550424928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2166475E-03 (-0.2860587E-03) number of electron 559.9999989 magnetization augmentation part 34.7358297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 0.9913 free energy = -0.670550641576E+03 energy without entropy= -0.670550641576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1909586E-04 (-0.9093622E-05) number of electron 559.9999989 magnetization augmentation part 34.7358297 magnetization free energy = -0.670550622480E+03 energy without entropy= -0.670550622480E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251806 Edisp (eV): -9.62330 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 104154.33568103464.38839************ -547.58403 217.21608 729.93827 Hartree113139.39780112751.80024************ -268.65530 27.65589 416.62681 E(xc) -2505.14107 -2507.46476 -2507.69900 -0.73939 0.27369 3.03543 Local ************************211636.69982 758.40635 -202.16282 -1045.86587 n-local -670.65533 -675.49979 -677.60929 -3.96530 6.16455 -2.30905 augment 150.12320 157.94762 166.45901 3.42062 -3.64656 -5.53771 Kinetic 10122.98897 10255.38853 10326.54742 61.21355 -45.17109 -97.20268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10374 -10.48071 -8.08360 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2.34043 3.65385 -0.000633 -0.011331 -0.009854 1.09198 13.41389 3.21100 -0.004624 0.016208 0.017673 5.65895 6.85040 1.49056 0.005325 -0.004657 0.006618 6.30718 8.57281 0.29303 -0.027843 -0.030972 0.011921 6.85611 6.56179 0.59584 -0.001911 -0.025267 -0.011980 7.72861 9.21280 0.44886 0.059358 -0.026227 0.008506 0.94175 1.66142 0.82221 -0.003946 0.001126 0.009608 0.48512 13.15627 1.31488 0.020131 0.000544 0.002843 2.48805 1.57694 0.70018 0.000777 0.014367 0.009951 2.03015 13.14903 1.29820 0.020449 -0.017391 0.008416 8.30642 2.05714 3.41696 -0.013050 0.011651 -0.009381 7.44671 14.10140 4.10036 -0.005233 0.009805 0.006219 7.22459 3.09363 2.99892 0.001482 0.002482 -0.011623 7.09720 12.97382 3.09096 -0.008399 0.003388 -0.007702 5.96645 0.37915 7.85048 0.016740 0.046070 0.022155 4.53774 0.23566 7.21098 0.035374 -0.008788 -0.013932 ----------------------------------------------------------------------------------- total drift: -0.000045 -0.000031 -0.000394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1739265123 eV energy without entropy= -680.1739265123 energy(sigma->0) = -680.17392651 d Force = 0.1323643E-02[ 0.112E-02, 0.153E-02] d Energy = 0.1336729E-02-0.131E-04 d Force = 0.7524450E+00[ 0.752E+00, 0.753E+00] d Ewald = 0.7524440E+00 0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001337 1 .order -0.001324 -0.001530 -0.001117 (g-gl).g = 0.102E-01 g.g = 0.103E-01 gl.gl = 0.872E-02 g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho =-0.106E-02 gamma = 1.17125 trial = 0.16910 opt step = 0.62713 (harmonic = 0.62713) maximal distance =0.00427535 next E = -680.175427 (d E = -0.00284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3049544E-04 (-0.7486019E-01) number of electron 559.9999985 magnetization augmentation part 34.7299227 magnetization free energy = -0.670550611080E+03 energy without entropy= -0.670550611080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1499714E-02 (-0.1920702E-02) number of electron 559.9999985 magnetization augmentation part 34.7307606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.670552110795E+03 energy without entropy= -0.670552110795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1381188E-03 (-0.6531897E-04) number of electron 559.9999985 magnetization augmentation part 34.7309569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 1.0556 1.6408 free energy = -0.670551972676E+03 energy without entropy= -0.670551972676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3611806E-04 (-0.3411940E-04) number of electron 559.9999985 magnetization augmentation part 34.7309569 magnetization free energy = -0.670551936558E+03 energy without entropy= -0.670551936558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8570 2 -39.1195 3 -38.4296 4 -38.5721 5 -38.8570 6 -39.1195 7 -38.5721 8 -38.4296 9 -42.4441 10 -42.7141 11 -43.5390 12 -43.3049 13 -43.4934 14 -43.4934 15 -43.3049 16 -43.5390 17 -97.8194 18 -98.3811 19 -98.3611 20 -98.7976 21 -98.3811 22 -97.8194 23 -98.7976 24 -98.3611 25 -97.2394 26 -97.2752 27 -97.3288 28 -96.8142 29 -97.2394 30 -97.2752 31 -96.8141 32 -97.3288 33 -77.6809 34 -78.6112 35 -77.7367 36 -77.9953 37 -77.1339 38 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0.681E+01 -.382E+01 0.200E+01 -.775E-03 0.537E-03 0.782E-03 ----------------------------------------------------------------------------------------------- -.477E-04 -.185E-04 -.400E-03 0.924E-12 0.874E-12 -.959E-12 -.266E-14 0.329E-13 0.298E-13 -.701E-07 -.474E-06 0.573E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42756 8.00432 3.93651 -0.002832 0.013552 0.004102 5.47467 8.45387 6.21832 0.002900 -0.002536 0.001524 5.60053 13.29926 6.15968 -0.001199 0.009350 0.023466 5.69828 2.60251 5.74025 -0.000483 -0.003478 -0.000640 -0.02596 0.02348 6.02421 0.002832 -0.013552 -0.004102 2.92693 -0.42607 3.74240 -0.002900 0.002536 -0.001524 2.70332 5.42529 4.22047 0.000483 0.003478 0.000640 2.80107 10.78414 3.80105 0.001199 -0.009350 -0.023466 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93008 4.03724 0.72716 0.000788 -0.019855 0.005982 1.79209 13.06542 8.56198 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-0.003882 -0.003775 -0.009482 7.44661 14.10196 4.10105 -0.002374 -0.027943 -0.002406 7.22514 3.09359 2.99821 -0.015284 0.011932 -0.026408 7.09660 12.97355 3.09027 0.013611 0.013790 0.033563 5.96602 0.38227 7.85067 0.002953 0.018023 0.009202 4.53915 0.23655 7.20969 0.018944 -0.007992 -0.019007 ----------------------------------------------------------------------------------- total drift: -0.000048 -0.000019 -0.000399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1749499490 eV energy without entropy= -680.1749499490 energy(sigma->0) = -680.17494995 d Force = 0.9557155E-03[-0.112E-02, 0.303E-02] d Energy = 0.1023437E-02-0.677E-04 d Force = 0.2033445E+01[ 0.203E+01, 0.204E+01] d Ewald = 0.2033450E+01-0.487E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1292522E-03 (-0.5427496E-02) number of electron 559.9999986 magnetization augmentation part 34.7323576 magnetization free energy = -0.670551843424E+03 energy without entropy= -0.670551843424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1194857E-03 (-0.1379124E-03) number of electron 559.9999986 magnetization augmentation part 34.7322257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.670551962909E+03 energy without entropy= -0.670551962909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.8933028E-05 (-0.3515290E-05) number of electron 559.9999986 magnetization augmentation part 34.7322257 magnetization free energy = -0.670551953976E+03 energy without entropy= -0.670551953976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251808 Edisp (eV): -9.62309 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 104153.07242103464.90858************ -546.58677 217.59332 730.24611 Hartree113139.58539112751.70697************ -268.04989 28.64816 416.89911 E(xc) -2505.09511 -2507.40519 -2507.64415 -0.73873 0.27075 3.03564 Local ************************211638.51076 756.68004 -203.78303 -1046.52216 n-local -670.49630 -675.30945 -677.47479 -3.95682 6.18325 -2.25858 augment 150.11569 157.90732 166.44000 3.42837 -3.63195 -5.52398 Kinetic 10123.02330 10254.75921 10326.33579 61.25612 -45.00115 -97.14264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10605 -10.48386 -8.08995 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2.33972 3.65334 0.001017 0.014303 0.011584 1.09149 13.41484 3.21212 0.002679 0.013789 0.011976 5.65942 6.85008 1.49056 0.006220 -0.001056 -0.003951 6.30716 8.57322 0.29335 -0.016425 -0.000392 0.005239 6.85582 6.56047 0.59535 -0.008956 -0.018176 -0.015415 7.72968 9.21147 0.44887 0.004228 0.001237 -0.005577 0.94184 1.66139 0.82307 0.000158 0.005655 0.003704 0.48578 13.15644 1.31528 0.025241 0.000778 0.003857 2.48786 1.57748 0.70094 0.007043 0.012090 0.009577 2.03137 13.14838 1.29864 0.001281 -0.010041 0.015893 8.30601 2.05735 3.41587 -0.006848 0.000046 -0.009350 7.44664 14.10181 4.10087 -0.003068 -0.017909 -0.000174 7.22499 3.09360 2.99840 -0.011152 0.009244 -0.022311 7.09676 12.97362 3.09046 0.007768 0.010926 0.022208 5.96613 0.38143 7.85062 0.006611 0.025741 0.012253 4.53877 0.23631 7.21003 0.023672 -0.007763 -0.018139 ----------------------------------------------------------------------------------- total drift: -0.000047 -0.000021 -0.000399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1750469724 eV energy without entropy= -680.1750469724 energy(sigma->0) = -680.17504697 d Force = 0.1366996E-03[-0.269E-04, 0.300E-03] d Energy = 0.9702343E-04 0.397E-04 d Force =-0.5468447E+00[-0.547E+00,-0.547E+00] d Ewald =-0.5468454E+00 0.665E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9850761E-03 (-0.9526583E-02) number of electron 559.9999985 magnetization augmentation part 34.7320651 magnetization free energy = -0.670552947985E+03 energy without entropy= -0.670552947985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2049205E-03 (-0.2543220E-03) number of electron 559.9999985 magnetization augmentation part 34.7322163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.670553152906E+03 energy without entropy= -0.670553152906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1886882E-04 (-0.7145012E-05) number of electron 559.9999985 magnetization augmentation part 34.7322163 magnetization free energy = -0.670553134037E+03 energy without entropy= -0.670553134037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8573 2 -39.1198 3 -38.4295 4 -38.5716 5 -38.8573 6 -39.1198 7 -38.5716 8 -38.4295 9 -42.4427 10 -42.7145 11 -43.5374 12 -43.3061 13 -43.4922 14 -43.4922 15 -43.3061 16 -43.5374 17 -97.8182 18 -98.3815 19 -98.3615 20 -98.7977 21 -98.3814 22 -97.8182 23 -98.7977 24 -98.3615 25 -97.2388 26 -97.2741 27 -97.3292 28 -96.8139 29 -97.2388 30 -97.2741 31 -96.8139 32 -97.3292 33 -77.6802 34 -78.6113 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-.652E+02 -.703E+02 0.334E+02 0.632E+02 0.683E+01 -.382E+01 0.201E+01 -.142E-02 -.149E-02 0.300E-03 ----------------------------------------------------------------------------------------------- -.491E-04 -.165E-04 -.398E-03 0.455E-12 -.142E-12 0.273E-11 0.124E-13 0.173E-13 -.187E-13 0.271E-06 -.871E-06 0.663E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42753 8.00448 3.93656 -0.003285 0.015359 0.004101 5.47470 8.45384 6.21834 0.002915 -0.001711 0.002151 5.60052 13.29934 6.15991 -0.001235 0.009380 0.023346 5.69828 2.60247 5.74026 -0.001108 -0.003755 0.001341 -0.02592 0.02332 6.02417 0.003285 -0.015359 -0.004101 2.92690 -0.42604 3.74238 -0.002915 0.001711 -0.002151 2.70332 5.42533 4.22047 0.001108 0.003755 -0.001341 2.80108 10.78406 3.80081 0.001235 -0.009380 -0.023346 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.93008 4.03705 0.72723 -0.000994 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-0.008263 0.017191 8.30578 2.05743 3.41538 -0.002595 -0.005991 -0.009566 7.44658 14.10175 4.10104 -0.004161 -0.013270 -0.000076 7.22500 3.09369 2.99796 -0.004717 0.006542 -0.011755 7.09670 12.97368 3.09053 0.006842 0.010938 0.019669 5.96610 0.38253 7.85081 -0.001955 0.015895 0.006085 4.53940 0.23645 7.20950 0.000685 0.005457 -0.023642 ----------------------------------------------------------------------------------- total drift: -0.000049 -0.000017 -0.000398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1764555583 eV energy without entropy= -680.1764555583 energy(sigma->0) = -680.17645556 d Force = 0.1414013E-02[ 0.121E-02, 0.162E-02] d Energy = 0.1408586E-02 0.543E-05 d Force = 0.5632546E-02[ 0.533E-02, 0.593E-02] d Ewald = 0.5633062E-02-0.516E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001409 1 .order -0.001414 -0.001620 -0.001208 (g-gl).g = 0.511E-02 g.g = 0.675E-02 gl.gl = 0.103E-01 g(Force) = 0.675E-02 g(Stress)= 0.000E+00 ortho = 0.218E-03 gamma = 0.49678 trial = 0.23604 opt step = 0.92882 (harmonic = 0.92882) maximal distance =0.00449945 next E = -680.178234 (d E = -0.00319) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6274698E-03 (-0.8075706E-01) number of electron 559.9999984 magnetization augmentation part 34.7316229 magnetization free energy = -0.670552525436E+03 energy without entropy= -0.670552525436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1634206E-02 (-0.2083829E-02) number of electron 559.9999984 magnetization augmentation part 34.7322415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.670554159643E+03 energy without entropy= -0.670554159643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1373283E-03 (-0.7370261E-04) number of electron 559.9999984 magnetization augmentation part 34.7317322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 1.0898 1.7917 free energy = -0.670554022314E+03 energy without entropy= -0.670554022314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3482027E-04 (-0.3862330E-04) number of electron 559.9999984 magnetization augmentation part 34.7317322 magnetization free energy = -0.670553987494E+03 energy without entropy= -0.670553987494E+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: 1251814 Edisp (eV): -9.62398 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 104153.67182103462.10918************ -549.77365 219.00056 728.57252 Hartree113139.96633112749.08166************ -268.22887 29.90193 416.61514 E(xc) -2505.09026 -2507.40134 -2507.62839 -0.74178 0.26554 3.03535 Local ************************211635.04574 759.24552 -206.52126 -1044.78712 n-local -670.48081 -675.30039 -677.39306 -4.10443 6.16001 -2.30062 augment 150.14399 157.90155 166.39852 3.46261 -3.61955 -5.50909 Kinetic 10123.54587 10254.74495 10325.58364 61.88301 -44.79077 -96.89850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10744 -10.48734 -8.09515 -0.78705 0.30394 0.66456 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1779688586 eV energy without entropy= -680.1779688586 energy(sigma->0) = -680.17796886 d Force = 0.1449808E-02[-0.646E-03, 0.355E-02] d Energy = 0.1513300E-02-0.635E-04 d Force = 0.1310129E-01[ 0.105E-01, 0.157E-01] d Ewald = 0.1309817E-01 0.312E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6044431E-03 (-0.6401758E-02) number of electron 559.9999983 magnetization augmentation part 34.7323114 magnetization free energy = -0.670554626757E+03 energy without entropy= -0.670554626757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1262955E-03 (-0.1596198E-03) number of electron 559.9999983 magnetization augmentation part 34.7322333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.670554753053E+03 energy without entropy= -0.670554753053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.9300769E-05 (-0.4507684E-05) number of electron 559.9999983 magnetization augmentation part 34.7322333 magnetization free energy = -0.670554743752E+03 energy without entropy= -0.670554743752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8602 2 -39.1240 3 -38.4295 4 -38.5701 5 -38.8602 6 -39.1240 7 -38.5701 8 -38.4295 9 -42.4372 10 -42.7204 11 -43.5269 12 -43.3093 13 -43.4884 14 -43.4884 15 -43.3093 16 -43.5269 17 -97.8230 18 -98.3774 19 -98.3683 20 -98.7978 21 -98.3774 22 -97.8230 23 -98.7978 24 -98.3683 25 -97.2355 26 -97.2758 27 -97.3338 28 -96.8162 29 -97.2355 30 -97.2758 31 -96.8162 32 -97.3338 33 -77.6842 34 -78.6113 35 -77.7498 36 -77.9912 37 -77.1456 38 -78.0860 39 -77.3629 40 -77.7432 41 -78.1649 42 -78.5135 43 -78.4407 44 -78.4237 45 -77.6133 46 -78.1726 47 -77.7855 48 -78.1409 49 -79.3743 50 -80.0405 51 -78.4460 52 -78.8771 53 -78.3651 54 -78.0553 55 -78.1356 56 -79.0814 57 -78.6656 58 -78.7896 59 -77.6918 60 -78.6113 61 -77.6842 62 -77.9912 63 -77.7498 64 -78.0860 65 -77.1456 66 -77.7432 67 -77.3629 68 -78.5135 69 -78.1649 70 -78.4237 71 -78.4406 72 -78.1726 73 -77.6133 74 -78.1409 75 -77.7855 76 -79.3743 77 -80.0405 78 -78.8771 79 -78.4460 80 -78.0553 81 -78.3651 82 -79.0814 83 -78.1356 84 -78.7896 85 -78.6656 86 -77.6918 87 -42.5070 88 -42.9795 89 -43.6928 90 -43.6880 91 -42.2584 92 -41.9712 93 -41.3679 94 -42.3903 95 -41.2781 96 -41.6210 97 -41.6295 98 -41.6461 99 -41.9364 100 -42.5093 101 -41.4227 102 -42.4208 103 -42.3459 104 -42.1827 105 -42.0937 106 -42.2876 107 -41.5828 108 -41.5937 109 -42.5070 110 -42.9796 111 -43.6927 112 -43.6881 113 -41.9712 114 -42.2584 115 -42.3904 116 -41.3679 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-0.004689 -0.004356 0.021147 8.30501 2.05760 3.41354 0.005892 -0.019178 -0.005705 7.44633 14.10153 4.10169 -0.007760 0.002681 -0.000076 7.22511 3.09403 2.99645 0.009549 -0.000475 0.017331 7.09648 12.97393 3.09087 0.001679 0.009881 0.005953 5.96583 0.38648 7.85144 -0.015506 -0.001032 -0.005482 4.54142 0.23716 7.20733 -0.050492 0.035119 -0.036025 ----------------------------------------------------------------------------------- total drift: -0.000057 0.000003 -0.000393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1788121971 eV energy without entropy= -680.1788121971 energy(sigma->0) = -680.17881220 d Force = 0.8201795E-03[ 0.767E-03, 0.873E-03] d Energy = 0.8433385E-03-0.232E-04 d Force =-0.5206715E+00[-0.520E+00,-0.521E+00] d Ewald =-0.5206716E+00 0.569E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000843 1 .order -0.000820 -0.000873 -0.000767 (g-gl).g = 0.125E-01 g.g = 0.109E-01 gl.gl = 0.675E-02 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho =-0.933E-03 gamma = 1.84710 trial = 0.09539 opt step = 0.38154 (harmonic = 0.78545) maximal distance =0.00390323 next E = -680.181564 (d E = -0.00360) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2614684E-03 (-0.5688630E-01) number of electron 559.9999980 magnetization augmentation part 34.7339079 magnetization free energy = -0.670555014521E+03 energy without entropy= -0.670555014521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1078287E-02 (-0.1301863E-02) number of electron 559.9999980 magnetization augmentation part 34.7336222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 0.9430 free energy = -0.670556092809E+03 energy without entropy= -0.670556092809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7484107E-04 (-0.4223313E-04) number of electron 559.9999980 magnetization augmentation part 34.7336222 magnetization free energy = -0.670556017968E+03 energy without entropy= -0.670556017968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8620 2 -39.1271 3 -38.4307 4 -38.5685 5 -38.8620 6 -39.1271 7 -38.5685 8 -38.4307 9 -42.4377 10 -42.7186 11 -43.5227 12 -43.3098 13 -43.4887 14 -43.4887 15 -43.3098 16 -43.5227 17 -97.8237 18 -98.3775 19 -98.3690 20 -98.7981 21 -98.3775 22 -97.8237 23 -98.7981 24 -98.3690 25 -97.2351 26 -97.2783 27 -97.3380 28 -96.8164 29 -97.2351 30 -97.2782 31 -96.8164 32 -97.3380 33 -77.6828 34 -78.6127 35 -77.7437 36 -77.9884 37 -77.1461 38 -78.0808 39 -77.3679 40 -77.7472 41 -78.1646 42 -78.5164 43 -78.4423 44 -78.4236 45 -77.6165 46 -78.1732 47 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0.009020 -0.000373 7.22532 3.09422 2.99574 0.000276 0.004716 0.011514 7.09639 12.97420 3.09121 -0.007912 0.005606 -0.015524 5.96537 0.38874 7.85169 0.019579 0.034199 0.017670 4.54192 0.23808 7.20556 -0.003311 0.006157 -0.020759 ----------------------------------------------------------------------------------- total drift: -0.000061 0.000015 -0.000392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1803403486 eV energy without entropy= -680.1803403486 energy(sigma->0) = -680.18034035 d Force = 0.1519471E-02[ 0.737E-03, 0.230E-02] d Energy = 0.1528152E-02-0.868E-05 d Force =-0.1559775E+01[-0.156E+01,-0.156E+01] d Ewald =-0.1559775E+01-0.259E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1764942E-03 (-0.1235959E-01) number of electron 559.9999978 magnetization augmentation part 34.7344693 magnetization free energy = -0.670555916315E+03 energy without entropy= -0.670555916315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1860558E-03 (-0.2557345E-03) number of electron 559.9999978 magnetization augmentation part 34.7342890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.0243 free energy = -0.670556102370E+03 energy without entropy= -0.670556102370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1784837E-04 (-0.1145660E-04) number of electron 559.9999978 magnetization augmentation part 34.7342890 magnetization free energy = -0.670556084522E+03 energy without entropy= -0.670556084522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 3.6972 0.00000 316 3.7041 0.00000 317 3.7921 0.00000 318 3.8456 0.00000 319 3.8818 0.00000 320 3.9550 0.00000 321 3.9559 0.00000 322 3.9757 0.00000 323 3.9974 0.00000 324 4.0405 0.00000 325 4.0736 0.00000 326 4.1378 0.00000 327 4.1462 0.00000 328 4.1525 0.00000 329 4.1660 0.00000 330 4.2226 0.00000 331 4.2361 0.00000 332 4.2720 0.00000 333 4.2789 0.00000 334 4.3135 0.00000 335 4.3170 0.00000 336 4.3669 0.00000 337 4.3725 0.00000 338 4.3929 0.00000 339 4.4127 0.00000 340 4.4445 0.00000 341 4.4911 0.00000 342 4.5177 0.00000 343 4.5344 0.00000 344 4.5603 0.00000 345 4.6046 0.00000 346 4.6145 0.00000 347 4.6200 0.00000 348 4.6571 0.00000 349 4.6773 0.00000 350 4.6821 0.00000 351 4.7043 0.00000 352 4.7101 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8587 2.00000 2 -31.8587 2.00000 3 -31.5871 2.00000 4 -31.5871 2.00000 5 -31.3035 2.00000 6 -31.3004 2.00000 7 -31.1563 2.00000 8 -31.1545 2.00000 9 -27.2111 2.00000 10 -27.2111 2.00000 11 -26.7756 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1805228351 eV energy without entropy= -680.1805228351 energy(sigma->0) = -680.18052284 d Force = 0.1981407E-03[ 0.485E-04, 0.348E-03] d Energy = 0.1824865E-03 0.157E-04 d Force =-0.7343054E+00[-0.734E+00,-0.735E+00] d Ewald =-0.7343056E+00 0.133E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8669510E-03 (-0.5224861E-02) number of electron 559.9999977 magnetization augmentation part 34.7350527 magnetization free energy = -0.670556969321E+03 energy without entropy= -0.670556969321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1176288E-03 (-0.1483433E-03) number of electron 559.9999977 magnetization augmentation part 34.7344230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 1.0756 free energy = -0.670557086950E+03 energy without entropy= -0.670557086950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1579410E-04 (-0.4670460E-05) number of electron 559.9999977 magnetization augmentation part 34.7344230 magnetization free energy = -0.670557071156E+03 energy without entropy= -0.670557071156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8647 2 -39.1326 3 -38.4339 4 -38.5649 5 -38.8647 6 -39.1326 7 -38.5649 8 -38.4339 9 -42.4394 10 -42.7146 11 -43.5179 12 -43.3098 13 -43.4901 14 -43.4901 15 -43.3098 16 -43.5179 17 -97.8236 18 -98.3758 19 -98.3693 20 -98.7977 21 -98.3757 22 -97.8236 23 -98.7977 24 -98.3693 25 -97.2345 26 -97.2799 27 -97.3423 28 -96.8164 29 -97.2345 30 -97.2799 31 -96.8164 32 -97.3423 33 -77.6841 34 -78.6120 35 -77.7386 36 -77.9857 37 -77.1438 38 -78.0865 39 -77.3699 40 -77.7463 41 -78.1684 42 -78.5171 43 -78.4356 44 -78.4242 45 -77.6208 46 -78.1664 47 -77.7907 48 -78.1364 49 -79.3707 50 -80.0373 51 -78.4497 52 -78.8763 53 -78.3725 54 -78.0512 55 -78.1336 56 -79.0826 57 -78.6670 58 -78.7779 59 -77.6937 60 -78.6120 61 -77.6841 62 -77.9857 63 -77.7386 64 -78.0865 65 -77.1438 66 -77.7463 67 -77.3699 68 -78.5171 69 -78.1684 70 -78.4242 71 -78.4356 72 -78.1664 73 -77.6208 74 -78.1364 75 -77.7907 76 -79.3707 77 -80.0373 78 -78.8763 79 -78.4497 80 -78.0512 81 -78.3725 82 -79.0826 83 -78.1336 84 -78.7779 85 -78.6670 86 -77.6937 87 -42.5061 88 -42.9773 89 -43.6826 90 -43.6750 91 -42.2544 92 -41.9842 93 -41.3768 94 -42.3861 95 -41.3019 96 -41.6184 97 -41.6447 98 -41.6452 99 -41.9291 100 -42.5114 101 -41.4232 102 -42.4229 103 -42.3481 104 -42.1602 105 -42.0978 106 -42.2857 107 -41.5959 108 -41.5766 109 -42.5062 110 -42.9773 111 -43.6826 112 -43.6751 113 -41.9842 114 -42.2544 115 -42.3861 116 -41.3768 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1.39900 1.89162 -0.009948 -0.005149 -0.001566 4.55521 14.79086 1.48948 -0.003789 -0.026496 0.002032 5.92495 2.50552 1.76058 -0.011466 -0.004219 -0.005233 6.09222 12.91990 1.64268 -0.012843 0.012512 0.006035 9.38698 5.42242 3.47419 -0.014834 0.029739 -0.013292 9.41066 10.59313 3.52849 0.016001 -0.011145 -0.040379 4.31999 3.20886 3.49646 0.000163 -0.005192 0.003920 4.33342 13.24080 3.35097 0.017134 -0.008214 -0.012327 7.31807 -0.41544 0.97673 -0.004905 -0.003620 -0.006896 5.91461 2.74628 10.78711 0.003823 0.014291 0.013165 1.10466 3.02516 4.33582 0.004056 -0.002352 -0.004579 0.85142 13.30383 4.19892 -0.001799 0.012380 0.010556 5.95313 6.95013 0.55308 -0.000643 -0.005999 0.001495 6.79631 9.45440 0.18528 0.001018 -0.023835 0.002033 1.70033 2.05296 0.33049 0.004411 0.004501 0.018140 1.26188 13.67157 1.63127 -0.004752 0.008922 0.003166 7.82383 2.86166 3.74274 0.005676 0.004687 -0.012638 7.56717 13.13917 3.94411 0.011676 -0.003301 0.019123 5.35659 -0.25328 7.43987 -0.005638 0.025581 -0.024149 0.23019 8.21014 8.52660 0.010704 0.005482 0.000074 1.16310 9.42163 8.97702 0.009336 0.009522 -0.002724 2.08761 6.15378 -0.64128 0.003845 0.004203 -0.000479 3.45243 5.43334 -0.83144 0.011445 -0.032488 0.008011 6.78342 10.67372 5.15160 0.006423 -0.000551 -0.002277 6.70164 5.45796 4.95711 -0.001616 0.002763 -0.001753 7.31108 10.66428 6.74328 -0.011174 0.000629 -0.009783 7.50679 5.68928 6.30834 0.010178 0.002229 0.001788 2.09526 15.50709 9.66618 -0.008838 -0.002789 0.004608 2.74013 1.17875 8.47037 -0.002670 -0.000172 -0.004933 0.66930 14.87491 9.51270 -0.000796 -0.010099 0.001676 1.54754 1.47336 9.36884 0.000457 0.004190 0.013787 7.91136 10.92681 8.64402 -0.010994 0.003571 -0.003151 7.45963 6.36585 9.13469 0.005849 -0.000474 -0.002084 6.36662 10.93808 8.65850 -0.006075 0.008205 -0.018534 5.91340 6.44730 9.25646 -0.006358 -0.001168 -0.004035 0.95574 9.98199 5.85838 0.008741 -0.008068 0.000341 0.09731 5.97041 6.54911 0.011537 -0.010063 -0.013904 1.30538 11.10898 6.86952 0.004674 -0.004890 0.012957 1.17618 4.93340 6.96538 0.009462 -0.009262 -0.002256 2.43622 7.63710 2.10863 -0.019328 -0.034427 -0.016770 3.85916 7.78918 2.75646 -0.010178 -0.000455 0.016102 8.17141 -0.18234 1.43412 -0.010704 -0.005482 -0.000074 7.23850 -1.39383 0.98371 -0.009336 -0.009522 0.002724 6.31399 1.87402 10.60201 -0.003845 -0.004203 0.000479 4.94917 2.59446 10.79217 -0.011445 0.032488 -0.008011 1.69996 2.56984 5.00362 0.001616 -0.002763 0.001753 1.61818 13.40968 4.80912 -0.006423 0.000551 0.002277 0.89481 2.33852 3.65239 -0.010178 -0.002229 -0.001788 1.09052 13.41912 3.21744 0.011174 -0.000629 0.009783 5.66148 6.84905 1.49036 0.002670 0.000172 0.004933 6.30634 8.57631 0.29455 0.008838 0.002789 -0.004608 6.85407 6.55444 0.59188 -0.000457 -0.004190 -0.013787 7.73231 9.20849 0.44803 0.000796 0.010099 -0.001676 0.94197 1.66195 0.82603 -0.005849 0.000474 0.002084 0.49024 13.15659 1.31670 0.010994 -0.003571 0.003151 2.48820 1.58050 0.70426 0.006358 0.001168 0.004035 2.03498 13.14532 1.30223 0.006075 -0.008205 0.018534 8.30429 2.05739 3.41162 -0.011537 0.010063 0.013904 7.44586 14.10141 4.10235 -0.008741 0.008068 -0.000341 7.22542 3.09440 2.99534 -0.009462 0.009262 0.002256 7.09623 12.97442 3.09121 -0.004674 0.004890 -0.012957 5.96538 0.39070 7.85210 0.019328 0.034427 0.016770 4.54244 0.23862 7.20426 0.010178 0.000455 -0.016102 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000025 -0.000393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1814247800 eV energy without entropy= -680.1814247800 energy(sigma->0) = -680.18142478 d Force = 0.9073112E-03[ 0.694E-03, 0.112E-02] d Energy = 0.9019449E-03 0.537E-05 d Force =-0.1435946E+01[-0.144E+01,-0.143E+01] d Ewald =-0.1435945E+01-0.486E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000902 1 .order -0.000907 -0.001121 -0.000694 (g-gl).g = 0.345E-02 g.g = 0.613E-02 gl.gl = 0.109E-01 g(Force) = 0.613E-02 g(Stress)= 0.000E+00 ortho = 0.360E-03 gamma = 0.31690 trial = 0.17960 opt step = 0.47121 (harmonic = 0.47121) maximal distance =0.00234886 next E = -680.181993 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3661228E-03 (-0.1372687E-01) number of electron 559.9999975 magnetization augmentation part 34.7362420 magnetization free energy = -0.670557453073E+03 energy without entropy= -0.670557453073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3002873E-03 (-0.3857855E-03) number of electron 559.9999975 magnetization augmentation part 34.7351714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 1.0920 free energy = -0.670557753360E+03 energy without entropy= -0.670557753360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.3994682E-04 (-0.1247300E-04) number of electron 559.9999975 magnetization augmentation part 34.7351714 magnetization free energy = -0.670557713413E+03 energy without entropy= -0.670557713413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8651 2 -39.1339 3 -38.4347 4 -38.5648 5 -38.8651 6 -39.1339 7 -38.5648 8 -38.4347 9 -42.4412 10 -42.7129 11 -43.5180 12 -43.3089 13 -43.4917 14 -43.4917 15 -43.3089 16 -43.5180 17 -97.8220 18 -98.3772 19 -98.3671 20 -98.7979 21 -98.3772 22 -97.8220 23 -98.7979 24 -98.3671 25 -97.2348 26 -97.2799 27 -97.3429 28 -96.8152 29 -97.2348 30 -97.2799 31 -96.8152 32 -97.3429 33 -77.6881 34 -78.6115 35 -77.7331 36 -77.9841 37 -77.1410 38 -78.0991 39 -77.3700 40 -77.7450 41 -78.1708 42 -78.5146 43 -78.4264 44 -78.4268 45 -77.6251 46 -78.1611 47 -77.7890 48 -78.1379 49 -79.3696 50 -80.0376 51 -78.4513 52 -78.8754 53 -78.3762 54 -78.0476 55 -78.1335 56 -79.0816 57 -78.6650 58 -78.7761 59 -77.6944 60 -78.6115 61 -77.6881 62 -77.9841 63 -77.7331 64 -78.0991 65 -77.1409 66 -77.7450 67 -77.3700 68 -78.5146 69 -78.1708 70 -78.4268 71 -78.4264 72 -78.1611 73 -77.6251 74 -78.1379 75 -77.7890 76 -79.3696 77 -80.0376 78 -78.8754 79 -78.4513 80 -78.0476 81 -78.3762 82 -79.0816 83 -78.1335 84 -78.7761 85 -78.6650 86 -77.6944 87 -42.5068 88 -42.9746 89 -43.6722 90 -43.6666 91 -42.2555 92 -41.9882 93 -41.3790 94 -42.3820 95 -41.3174 96 -41.6147 97 -41.6531 98 -41.6435 99 -41.9253 100 -42.5101 101 -41.4236 102 -42.4226 103 -42.3447 104 -42.1586 105 -42.0857 106 -42.2891 107 -41.5865 108 -41.5830 109 -42.5069 110 -42.9746 111 -43.6722 112 -43.6667 113 -41.9882 114 -42.2555 115 -42.3820 116 -41.3790 117 -41.6147 118 -41.3174 119 -41.6436 120 -41.6531 121 -42.5102 122 -41.9253 123 -42.4226 124 -41.4236 125 -42.1586 126 -42.3447 127 -42.2891 128 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-22.6961 2.00000 43 -22.6557 2.00000 44 -22.6538 2.00000 45 -22.6352 2.00000 46 -22.6269 2.00000 47 -22.5564 2.00000 48 -22.5507 2.00000 49 -22.5390 2.00000 50 -22.5377 2.00000 51 -22.4283 2.00000 52 -22.4213 2.00000 53 -22.4029 2.00000 54 -22.4027 2.00000 55 -22.2437 2.00000 56 -22.2431 2.00000 57 -22.0912 2.00000 58 -22.0911 2.00000 59 -22.0331 2.00000 60 -22.0309 2.00000 61 -21.9725 2.00000 62 -21.9702 2.00000 63 -17.0504 2.00000 64 -17.0501 2.00000 65 -16.9171 2.00000 66 -16.9139 2.00000 67 -16.8713 2.00000 68 -16.8709 2.00000 69 -16.4747 2.00000 70 -16.4732 2.00000 71 -15.4363 2.00000 72 -15.4346 2.00000 73 -15.3528 2.00000 74 -15.3524 2.00000 75 -15.3099 2.00000 76 -15.3093 2.00000 77 -15.1198 2.00000 78 -15.1194 2.00000 79 -15.0781 2.00000 80 -15.0779 2.00000 81 -15.0634 2.00000 82 -15.0633 2.00000 83 -14.8844 2.00000 84 -14.8580 2.00000 85 -14.8319 2.00000 86 -14.8244 2.00000 87 -14.8000 2.00000 88 -14.7739 2.00000 89 -14.6920 2.00000 90 -14.6909 2.00000 91 -14.6859 2.00000 92 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2.00000 141 -9.4423 2.00000 142 -9.4247 2.00000 143 -9.3586 2.00000 144 -9.3497 2.00000 145 -9.3059 2.00000 146 -9.3059 2.00000 147 -9.2839 2.00000 148 -9.2719 2.00000 149 -8.9906 2.00000 150 -8.8612 2.00000 151 -8.8244 2.00000 152 -8.7966 2.00000 153 -8.7828 2.00000 154 -8.7523 2.00000 155 -8.7356 2.00000 156 -8.5926 2.00000 157 -8.5873 2.00000 158 -8.4682 2.00000 159 -8.3335 2.00000 160 -8.1935 2.00000 161 -8.1782 2.00000 162 -8.1739 2.00000 163 -8.1379 2.00000 164 -7.9724 2.00000 165 -7.8719 2.00000 166 -7.8610 2.00000 167 -7.5623 2.00000 168 -7.5398 2.00000 169 -7.3180 2.00000 170 -7.3149 2.00000 171 -7.2294 2.00000 172 -7.2011 2.00000 173 -7.1766 2.00000 174 -7.1705 2.00000 175 -7.1238 2.00000 176 -7.0933 2.00000 177 -7.0342 2.00000 178 -7.0146 2.00000 179 -7.0083 2.00000 180 -6.9113 2.00000 181 -6.8648 2.00000 182 -6.8233 2.00000 183 -6.8158 2.00000 184 -6.7861 2.00000 185 -6.7562 2.00000 186 -6.7284 2.00000 187 -6.7178 2.00000 188 -6.7173 2.00000 189 -6.6810 2.00000 190 -6.6476 2.00000 191 -6.6059 2.00000 192 -6.5624 2.00000 193 -6.5307 2.00000 194 -6.5184 2.00000 195 -6.4808 2.00000 196 -6.4789 2.00000 197 -6.4440 2.00000 198 -6.4385 2.00000 199 -6.3695 2.00000 200 -6.3663 2.00000 201 -6.3582 2.00000 202 -6.3252 2.00000 203 -6.2818 2.00000 204 -6.2730 2.00000 205 -6.2273 2.00000 206 -6.2056 2.00000 207 -6.1605 2.00000 208 -6.1354 2.00000 209 -6.0773 2.00000 210 -6.0630 2.00000 211 -6.0356 2.00000 212 -6.0076 2.00000 213 -5.9998 2.00000 214 -5.9084 2.00000 215 -5.8856 2.00000 216 -5.8600 2.00000 217 -5.8021 2.00000 218 -5.7399 2.00000 219 -5.6890 2.00000 220 -5.6736 2.00000 221 -5.6277 2.00000 222 -5.6269 2.00000 223 -5.6037 2.00000 224 -5.5581 2.00000 225 -5.4975 2.00000 226 -5.4834 2.00000 227 -5.4670 2.00000 228 -5.4275 2.00000 229 -5.3949 2.00000 230 -5.2840 2.00000 231 -5.2376 2.00000 232 -5.2227 2.00000 233 -5.2183 2.00000 234 -5.2087 2.00000 235 -5.1618 2.00000 236 -5.1324 2.00000 237 -5.0793 2.00000 238 -5.0584 2.00000 239 -5.0390 2.00000 240 -5.0238 2.00000 241 -4.9704 2.00000 242 -4.9535 2.00000 243 -4.9003 2.00000 244 -4.8988 2.00000 245 -4.8874 2.00000 246 -4.8712 2.00000 247 -4.8537 2.00000 248 -4.8528 2.00000 249 -4.8015 2.00000 250 -4.8014 2.00000 251 -4.7785 2.00000 252 -4.7626 2.00000 253 -4.7425 2.00000 254 -4.7401 2.00000 255 -4.7117 2.00000 256 -4.6983 2.00000 257 -4.6882 2.00000 258 -4.6738 2.00000 259 -4.6392 2.00000 260 -4.6264 2.00000 261 -4.4884 2.00000 262 -4.4859 2.00000 263 -4.4703 2.00000 264 -4.4587 2.00000 265 -4.3755 2.00000 266 -4.3598 2.00000 267 -4.3511 2.00000 268 -4.3475 2.00000 269 -4.3261 2.00000 270 -4.3209 2.00000 271 -4.2616 2.00000 272 -4.2243 2.00000 273 -4.1657 2.00000 274 -4.1506 2.00000 275 -4.1181 2.00000 276 -4.1117 2.00000 277 -3.9833 2.00000 278 -3.9694 2.00000 279 -3.7077 2.00000 280 -3.7026 2.00000 281 0.7162 0.00000 282 0.9445 0.00000 283 1.3525 0.00000 284 1.4456 0.00000 285 1.8468 0.00000 286 1.8496 0.00000 287 2.1263 0.00000 288 2.5021 0.00000 289 2.6652 0.00000 290 2.7250 0.00000 291 2.7577 0.00000 292 2.7677 0.00000 293 2.7714 0.00000 294 2.8817 0.00000 295 2.9250 0.00000 296 3.0252 0.00000 297 3.0646 0.00000 298 3.0648 0.00000 299 3.1551 0.00000 300 3.1878 0.00000 301 3.2106 0.00000 302 3.2540 0.00000 303 3.2800 0.00000 304 3.3056 0.00000 305 3.3393 0.00000 306 3.3581 0.00000 307 3.4390 0.00000 308 3.4633 0.00000 309 3.4983 0.00000 310 3.5389 0.00000 311 3.5682 0.00000 312 3.5758 0.00000 313 3.6081 0.00000 314 3.6285 0.00000 315 3.7004 0.00000 316 3.7039 0.00000 317 3.7961 0.00000 318 3.8473 0.00000 319 3.8815 0.00000 320 3.9541 0.00000 321 3.9561 0.00000 322 3.9758 0.00000 323 3.9965 0.00000 324 4.0430 0.00000 325 4.0733 0.00000 326 4.1382 0.00000 327 4.1468 0.00000 328 4.1550 0.00000 329 4.1673 0.00000 330 4.2251 0.00000 331 4.2393 0.00000 332 4.2740 0.00000 333 4.2804 0.00000 334 4.3140 0.00000 335 4.3230 0.00000 336 4.3723 0.00000 337 4.3723 0.00000 338 4.3933 0.00000 339 4.4110 0.00000 340 4.4494 0.00000 341 4.4942 0.00000 342 4.5179 0.00000 343 4.5361 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0.009151 -0.003303 2.08812 6.15414 -0.64163 0.020187 -0.034156 -0.008746 3.45309 5.43198 -0.83117 -0.018597 -0.037544 0.008310 6.78342 10.67355 5.15111 0.005276 0.000050 -0.003628 6.70179 5.45791 4.95729 -0.009534 0.009857 -0.010594 7.31100 10.66391 6.74261 -0.010898 0.001267 -0.006624 7.50696 5.68950 6.30855 0.007230 -0.005433 -0.007210 2.09504 15.50636 9.66618 0.006904 0.034451 0.000618 2.73993 1.17883 8.47028 -0.005087 -0.000073 -0.000675 0.66925 14.87490 9.51285 -0.016002 -0.000792 -0.002419 1.54770 1.47397 9.36936 0.000184 0.003231 0.012583 7.91087 10.92692 8.64390 -0.016876 -0.001907 -0.007145 7.45973 6.36579 9.13439 0.002944 -0.000915 -0.001026 6.36622 10.93848 8.65791 -0.003068 0.005252 -0.019372 5.91329 6.44698 9.25613 -0.008707 0.001946 -0.006048 0.95596 9.98186 5.85826 0.006712 -0.001141 -0.000152 0.09758 5.97032 6.54931 0.011893 -0.009399 -0.013472 1.30558 11.10885 6.86978 -0.007669 -0.007185 -0.009139 1.17617 4.93324 6.96548 0.017179 -0.013116 0.008714 2.43586 7.63565 2.10815 0.010336 -0.005315 0.003101 3.85871 7.78899 2.75723 0.009005 -0.013809 0.020341 8.17112 -0.18257 1.43399 -0.006648 -0.005132 0.002071 7.23800 -1.39408 0.98387 -0.009093 -0.009151 0.003303 6.31348 1.87366 10.60235 -0.020187 0.034156 0.008746 4.94851 2.59582 10.79189 0.018597 0.037544 -0.008310 1.69981 2.56989 5.00344 0.009534 -0.009857 0.010594 1.61819 13.40985 4.80962 -0.005276 -0.000050 0.003628 0.89464 2.33830 3.65217 -0.007230 0.005433 0.007210 1.09060 13.41949 3.21811 0.010898 -0.001267 0.006624 5.66167 6.84897 1.49045 0.005087 0.000073 0.000675 6.30656 8.57704 0.29454 -0.006904 -0.034451 -0.000618 6.85391 6.55383 0.59136 -0.000184 -0.003231 -0.012583 7.73235 9.20850 0.44788 0.016002 0.000792 0.002419 0.94187 1.66201 0.82633 -0.002944 0.000915 0.001026 0.49073 13.15648 1.31682 0.016876 0.001907 0.007145 2.48831 1.58082 0.70460 0.008707 -0.001946 0.006048 2.03538 13.14492 1.30282 0.003068 -0.005252 0.019372 8.30402 2.05748 3.41142 -0.011893 0.009399 0.013472 7.44564 14.10154 4.10246 -0.006712 0.001141 0.000152 7.22543 3.09456 2.99524 -0.017179 0.013116 -0.008714 7.09602 12.97455 3.09095 0.007669 0.007185 0.009139 5.96574 0.39215 7.85258 -0.010336 0.005315 -0.003101 4.54289 0.23881 7.20350 -0.009005 0.013809 -0.020341 ----------------------------------------------------------------------------------- total drift: -0.000063 0.000027 -0.000395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1819288568 eV energy without entropy= -680.1819288568 energy(sigma->0) = -680.18192886 d Force = 0.5434200E-03[-0.395E-04, 0.113E-02] d Energy = 0.5040768E-03 0.393E-04 d Force =-0.2336005E+01[-0.234E+01,-0.233E+01] d Ewald =-0.2336004E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6276009E-03 (-0.6478235E-02) number of electron 559.9999974 magnetization augmentation part 34.7366756 magnetization free energy = -0.670558380961E+03 energy without entropy= -0.670558380961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1155219E-03 (-0.1526315E-03) number of electron 559.9999974 magnetization augmentation part 34.7360823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 1.0290 free energy = -0.670558496483E+03 energy without entropy= -0.670558496483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.8279756E-05 (-0.5319863E-05) number of electron 559.9999974 magnetization augmentation part 34.7360823 magnetization free energy = -0.670558488203E+03 energy without entropy= -0.670558488203E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8649 2 -39.1346 3 -38.4350 4 -38.5647 5 -38.8649 6 -39.1346 7 -38.5647 8 -38.4350 9 -42.4423 10 -42.7134 11 -43.5188 12 -43.3085 13 -43.4925 14 -43.4925 15 -43.3085 16 -43.5188 17 -97.8202 18 -98.3781 19 -98.3648 20 -98.7982 21 -98.3781 22 -97.8202 23 -98.7982 24 -98.3648 25 -97.2350 26 -97.2791 27 -97.3426 28 -96.8152 29 -97.2350 30 -97.2791 31 -96.8152 32 -97.3426 33 -77.6845 34 -78.6125 35 -77.7352 36 -77.9851 37 -77.1407 38 -78.0991 39 -77.3667 40 -77.7458 41 -78.1704 42 -78.5142 43 -78.4268 44 -78.4271 45 -77.6237 46 -78.1620 47 -77.7881 48 -78.1385 49 -79.3687 50 -80.0381 51 -78.4521 52 -78.8750 53 -78.3768 54 -78.0471 55 -78.1333 56 -79.0812 57 -78.6640 58 -78.7759 59 -77.6940 60 -78.6125 61 -77.6845 62 -77.9851 63 -77.7352 64 -78.0991 65 -77.1407 66 -77.7458 67 -77.3667 68 -78.5142 69 -78.1704 70 -78.4271 71 -78.4268 72 -78.1620 73 -77.6237 74 -78.1385 75 -77.7881 76 -79.3687 77 -80.0381 78 -78.8750 79 -78.4521 80 -78.0470 81 -78.3767 82 -79.0812 83 -78.1333 84 -78.7759 85 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65 -16.9167 2.00000 66 -16.9135 2.00000 67 -16.8712 2.00000 68 -16.8707 2.00000 69 -16.4746 2.00000 70 -16.4732 2.00000 71 -15.4369 2.00000 72 -15.4353 2.00000 73 -15.3535 2.00000 74 -15.3530 2.00000 75 -15.3106 2.00000 76 -15.3100 2.00000 77 -15.1196 2.00000 78 -15.1193 2.00000 79 -15.0779 2.00000 80 -15.0777 2.00000 81 -15.0633 2.00000 82 -15.0632 2.00000 83 -14.8844 2.00000 84 -14.8581 2.00000 85 -14.8319 2.00000 86 -14.8244 2.00000 87 -14.8000 2.00000 88 -14.7738 2.00000 89 -14.6922 2.00000 90 -14.6913 2.00000 91 -14.6862 2.00000 92 -14.6799 2.00000 93 -14.6475 2.00000 94 -14.6216 2.00000 95 -12.9254 2.00000 96 -12.9183 2.00000 97 -12.6678 2.00000 98 -12.6517 2.00000 99 -12.5434 2.00000 100 -12.5244 2.00000 101 -12.3301 2.00000 102 -12.3176 2.00000 103 -11.9845 2.00000 104 -11.9761 2.00000 105 -11.7947 2.00000 106 -11.7856 2.00000 107 -11.5216 2.00000 108 -11.4330 2.00000 109 -11.4315 2.00000 110 -11.4227 2.00000 111 -11.4115 2.00000 112 -11.3732 2.00000 113 -11.2321 2.00000 114 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-5.9999 2.00000 214 -5.9085 2.00000 215 -5.8857 2.00000 216 -5.8598 2.00000 217 -5.8020 2.00000 218 -5.7395 2.00000 219 -5.6892 2.00000 220 -5.6741 2.00000 221 -5.6276 2.00000 222 -5.6276 2.00000 223 -5.6038 2.00000 224 -5.5578 2.00000 225 -5.4976 2.00000 226 -5.4838 2.00000 227 -5.4670 2.00000 228 -5.4277 2.00000 229 -5.3950 2.00000 230 -5.2839 2.00000 231 -5.2373 2.00000 232 -5.2229 2.00000 233 -5.2183 2.00000 234 -5.2086 2.00000 235 -5.1614 2.00000 236 -5.1320 2.00000 237 -5.0793 2.00000 238 -5.0585 2.00000 239 -5.0390 2.00000 240 -5.0239 2.00000 241 -4.9701 2.00000 242 -4.9535 2.00000 243 -4.9000 2.00000 244 -4.8985 2.00000 245 -4.8871 2.00000 246 -4.8707 2.00000 247 -4.8533 2.00000 248 -4.8524 2.00000 249 -4.8018 2.00000 250 -4.8015 2.00000 251 -4.7791 2.00000 252 -4.7633 2.00000 253 -4.7425 2.00000 254 -4.7393 2.00000 255 -4.7109 2.00000 256 -4.6982 2.00000 257 -4.6889 2.00000 258 -4.6747 2.00000 259 -4.6393 2.00000 260 -4.6265 2.00000 261 -4.4879 2.00000 262 -4.4856 2.00000 263 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0.008256 5.59944 13.30350 6.16809 0.001501 0.005796 0.018422 5.69753 2.60192 5.74105 0.002475 0.000187 0.001120 -0.02469 0.01612 6.02289 -0.005096 0.002565 -0.002280 2.92543 -0.42639 3.74172 -0.004207 0.001000 -0.008256 2.70407 5.42588 4.21968 -0.002475 -0.000187 -0.001120 2.80216 10.77990 3.79263 -0.001501 -0.005796 -0.018422 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92850 4.03591 0.73027 -0.005432 -0.004599 -0.003810 1.79138 13.06538 8.56332 -0.010354 -0.002002 0.007818 5.66874 0.34645 1.86347 0.000913 -0.002200 -0.000229 2.73286 7.68135 8.09725 -0.000913 0.002200 0.000229 6.61022 11.01802 1.39741 0.010354 0.002002 -0.007818 6.47310 3.99189 9.23045 0.005432 0.004599 0.003810 8.49991 13.55754 7.94471 0.006646 -0.025753 0.032642 8.40178 2.62113 7.97023 0.032532 0.028126 -0.006774 3.76884 10.73391 8.05428 -0.041526 0.009244 -0.007339 3.91405 5.25795 7.84286 0.015622 0.007825 0.002146 -0.00018 5.40667 1.99049 -0.032532 -0.028126 0.006774 -0.09831 10.52586 2.01602 -0.006646 0.025753 -0.032642 4.48756 2.76985 2.11787 -0.015622 -0.007825 -0.002146 4.63276 13.34949 1.90645 0.041526 -0.009244 0.007339 2.17695 8.09026 5.81534 0.003309 0.008700 -0.000643 8.31997 7.40600 7.25593 -0.001865 0.007574 0.004547 2.58363 14.02906 6.56230 0.007101 0.006375 0.004786 2.80999 1.49472 6.27142 -0.003511 -0.005213 0.000176 6.22465 -0.06246 4.14539 -0.003309 -0.008700 0.000643 0.08163 0.62180 2.70479 0.001865 -0.007574 -0.004547 5.59161 6.53308 3.68931 0.003511 0.005213 -0.000176 5.81797 10.05434 3.39842 -0.007101 -0.006375 -0.004786 4.63712 11.57649 8.87379 0.011112 0.010783 0.020209 4.54231 4.28155 8.78014 -0.009224 0.001344 0.004048 -0.11439 12.52814 8.48930 0.011592 0.000370 0.002958 8.38690 4.03540 8.49283 0.017589 -0.000283 -0.008938 7.15576 13.24201 8.39457 -0.018145 0.004922 0.006579 6.96263 2.16987 8.23843 -0.027188 -0.015574 -0.020500 8.95784 14.90503 8.36735 0.007445 0.008714 -0.006049 9.37239 1.77366 8.63954 -0.003773 0.009821 -0.023348 3.84649 9.29377 8.47114 0.005540 -0.033610 0.010191 4.55525 6.62883 8.06914 0.003378 -0.005134 -0.000755 2.30945 11.16335 8.31831 0.007027 -0.005653 -0.006453 2.47694 5.52211 8.20030 -0.001596 0.002193 0.006250 8.59205 13.49017 6.43362 -0.013672 0.002300 -0.014598 8.61684 2.60484 6.48628 0.003651 -0.027735 0.036961 4.06729 10.84309 6.61044 -0.006562 0.006771 -0.018462 4.08158 4.81911 6.46407 -0.001602 0.002502 -0.009743 1.08394 8.44363 8.98414 0.009809 0.007184 0.006386 2.48697 5.28036 -0.82649 0.009309 0.019159 -0.007182 7.55022 10.77907 5.76085 0.006160 -0.014789 -0.008755 7.29686 5.00296 5.62504 0.004130 0.000870 0.016842 1.60470 14.63004 9.77552 -0.002180 -0.028842 0.007877 2.44831 1.07774 9.40761 0.005709 0.009864 -0.002435 7.13901 10.41166 8.32887 -0.002606 0.000679 -0.000494 6.70122 5.97474 9.62954 -0.000812 -0.005348 -0.013639 0.83390 10.94431 6.01629 0.010141 -0.002794 0.014698 0.57845 5.16621 6.21833 -0.006749 -0.014698 -0.002365 3.04417 8.27930 2.52185 -0.036963 -0.036827 0.000559 3.85929 3.74625 1.18058 0.009224 -0.001344 -0.004048 3.76449 12.50691 1.08693 -0.011112 -0.010783 -0.020209 0.01470 3.99240 1.46789 -0.017589 0.000283 0.008938 8.51599 11.55526 1.47143 -0.011592 -0.000370 -0.002958 1.43897 5.85793 1.72230 0.027188 0.015574 0.020500 1.24584 10.84139 1.56616 0.018145 -0.004922 -0.006579 8.63104 6.25414 1.32118 0.003773 -0.009821 0.023348 9.04559 9.17837 1.59338 -0.007445 -0.008714 0.006049 3.84635 1.39897 1.89158 -0.003378 0.005134 0.000755 4.55511 14.78963 1.48958 -0.005540 0.033610 -0.010191 5.92466 2.50569 1.76043 0.001596 -0.002193 -0.006250 6.09215 12.92005 1.64242 -0.007027 0.005653 0.006453 9.38659 5.42296 3.47445 -0.003651 0.027735 -0.036961 9.41138 10.59323 3.52711 0.013672 -0.002300 0.014598 4.32002 3.20869 3.49666 0.001602 -0.002502 0.009743 4.33431 13.24031 3.35029 0.006562 -0.006771 0.018462 7.31767 -0.41583 0.97659 -0.009809 -0.007184 -0.006386 5.91463 2.74744 10.78721 -0.009309 -0.019159 0.007182 1.10474 3.02484 4.33569 -0.004130 -0.000870 -0.016842 0.85138 13.30433 4.19987 -0.006160 0.014789 0.008755 5.95329 6.95006 0.55312 -0.005709 -0.009864 0.002435 6.79690 9.45336 0.18521 0.002180 0.028842 -0.007877 1.70038 2.05306 0.33119 0.000812 0.005348 0.013639 1.26259 13.67174 1.63186 0.002606 -0.000679 0.000494 7.82316 2.86159 3.74239 0.006749 0.014698 0.002365 7.56770 13.13909 3.94444 -0.010141 0.002794 -0.014698 5.35743 -0.25150 7.43887 0.036963 0.036827 -0.000559 0.23071 8.21055 8.52678 0.007217 0.005402 -0.001614 1.16398 9.42212 8.97673 0.008887 0.006038 -0.003256 2.08863 6.15395 -0.64191 0.017964 -0.024527 -0.006943 3.45324 5.43082 -0.83092 -0.016094 -0.034837 0.008122 6.78347 10.67345 5.15080 0.002054 -0.000066 -0.006908 6.70176 5.45799 4.95726 -0.006182 0.008012 -0.006231 7.31084 10.66372 6.74218 -0.009216 0.001576 -0.006992 7.50713 5.68956 6.30859 0.007901 -0.001303 -0.003787 2.09500 15.50636 9.66619 0.006279 0.037169 0.000333 2.73976 1.17888 8.47022 -0.005639 0.000580 -0.002420 0.66904 14.87489 9.51290 -0.018743 0.001720 -0.003663 1.54778 1.47433 9.36979 0.000721 0.002693 0.011391 7.91042 10.92695 8.64376 -0.011870 -0.000390 -0.005916 7.45982 6.36575 9.13422 0.001957 -0.000355 -0.001562 6.36597 10.93875 8.65736 -0.000581 0.001168 -0.020656 5.91313 6.44684 9.25588 -0.007065 0.002329 -0.006554 0.95615 9.98178 5.85820 0.005087 0.006510 0.000153 0.09786 5.97017 6.54926 0.007869 -0.001596 -0.009681 1.30560 11.10869 6.86981 -0.009551 -0.006170 -0.011867 1.17637 4.93301 6.96564 0.013517 -0.011095 0.005136 2.43578 7.63480 2.10793 0.008826 -0.010204 0.001924 3.85857 7.78873 2.75787 0.002838 -0.012760 0.017599 8.17089 -0.18275 1.43394 -0.007217 -0.005402 0.001614 7.23763 -1.39432 0.98399 -0.008887 -0.006038 0.003256 6.31297 1.87385 10.60264 -0.017964 0.024527 0.006943 4.94836 2.59698 10.79165 0.016094 0.034837 -0.008122 1.69984 2.56981 5.00347 0.006182 -0.008012 0.006231 1.61813 13.40995 4.80993 -0.002054 0.000066 0.006908 0.89447 2.33824 3.65214 -0.007901 0.001303 0.003787 1.09077 13.41968 3.21855 0.009216 -0.001576 0.006992 5.66184 6.84892 1.49051 0.005639 -0.000580 0.002420 6.30660 8.57704 0.29454 -0.006279 -0.037169 -0.000333 6.85382 6.55347 0.59094 -0.000721 -0.002693 -0.011391 7.73256 9.20851 0.44783 0.018743 -0.001720 0.003663 0.94179 1.66205 0.82650 -0.001957 0.000355 0.001562 0.49118 13.15645 1.31697 0.011870 0.000390 0.005916 2.48847 1.58096 0.70485 0.007065 -0.002329 0.006554 2.03563 13.14465 1.30336 0.000581 -0.001168 0.020656 8.30374 2.05763 3.41146 -0.007869 0.001596 0.009681 7.44545 14.10162 4.10253 -0.005087 -0.006510 -0.000153 7.22523 3.09479 2.99509 -0.013517 0.011095 -0.005136 7.09600 12.97471 3.09091 0.009551 0.006170 0.011867 5.96582 0.39300 7.85280 -0.008826 0.010204 -0.001924 4.54304 0.23907 7.20286 -0.002838 0.012760 -0.017599 ----------------------------------------------------------------------------------- total drift: -0.000061 0.000027 -0.000396 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1826661991 eV energy without entropy= -680.1826661991 energy(sigma->0) = -680.18266620 d Force = 0.7512858E-03[ 0.644E-03, 0.859E-03] d Energy = 0.7373423E-03 0.139E-04 d Force =-0.8405211E+00[-0.841E+00,-0.840E+00] d Ewald =-0.8405223E+00 0.116E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000737 1 .order -0.000751 -0.000859 -0.000644 (g-gl).g = 0.404E-02 g.g = 0.370E-02 gl.gl = 0.613E-02 g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho =-0.135E-03 gamma = 0.65952 trial = 0.23793 opt step = 0.94881 (harmonic = 0.94881) maximal distance =0.00462402 next E = -680.183642 (d E = -0.00171) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9366514E-04 (-0.5856109E-01) number of electron 559.9999971 magnetization augmentation part 34.7384741 magnetization free energy = -0.670558402818E+03 energy without entropy= -0.670558402818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1107420E-02 (-0.1417736E-02) number of electron 559.9999971 magnetization augmentation part 34.7372038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 1.0084 free energy = -0.670559510238E+03 energy without entropy= -0.670559510238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9778640E-04 (-0.5435177E-04) number of electron 559.9999971 magnetization augmentation part 34.7372038 magnetization free energy = -0.670559412452E+03 energy without entropy= -0.670559412452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8640 2 -39.1356 3 -38.4349 4 -38.5641 5 -38.8640 6 -39.1356 7 -38.5641 8 -38.4349 9 -42.4441 10 -42.7174 11 -43.5201 12 -43.3111 13 -43.4935 14 -43.4935 15 -43.3111 16 -43.5201 17 -97.8195 18 -98.3781 19 -98.3624 20 -98.7991 21 -98.3781 22 -97.8195 23 -98.7991 24 -98.3624 25 -97.2361 26 -97.2775 27 -97.3424 28 -96.8165 29 -97.2361 30 -97.2775 31 -96.8165 32 -97.3424 33 -77.6746 34 -78.6151 35 -77.7445 36 -77.9880 37 -77.1420 38 -78.0971 39 -77.3582 40 -77.7472 41 -78.1696 42 -78.5130 43 -78.4306 44 -78.4281 45 -77.6205 46 -78.1641 47 -77.7867 48 -78.1405 49 -79.3680 50 -80.0383 51 -78.4545 52 -78.8753 53 -78.3772 54 -78.0462 55 -78.1335 56 -79.0806 57 -78.6645 58 -78.7767 59 -77.6912 60 -78.6150 61 -77.6746 62 -77.9880 63 -77.7445 64 -78.0971 65 -77.1420 66 -77.7472 67 -77.3582 68 -78.5130 69 -78.1696 70 -78.4281 71 -78.4306 72 -78.1641 73 -77.6205 74 -78.1405 75 -77.7867 76 -79.3680 77 -80.0383 78 -78.8753 79 -78.4545 80 -78.0462 81 -78.3772 82 -79.0806 83 -78.1335 84 -78.7767 85 -78.6645 86 -77.6912 87 -42.5036 88 -42.9692 89 -43.6871 90 -43.6727 91 -42.2614 92 -41.9797 93 -41.3808 94 -42.3891 95 -41.3190 96 -41.6149 97 -41.6552 98 -41.6430 99 -41.9331 100 -42.5095 101 -41.4158 102 -42.4196 103 -42.3340 104 -42.1690 105 -42.0828 106 -42.2828 107 -41.5948 108 -41.5752 109 -42.5037 110 -42.9692 111 -43.6871 112 -43.6728 113 -41.9797 114 -42.2614 115 -42.3891 116 -41.3808 117 -41.6149 118 -41.3190 119 -41.6431 120 -41.6553 121 -42.5095 122 -41.9330 123 -42.4195 124 -41.4158 125 -42.1690 126 -42.3340 127 -42.2827 128 -42.0828 129 -41.5948 130 -41.5752 E-fermi : -3.3642 XC(G=0): -4.1629 alpha+bet : -3.3226 Fermi energy: -3.3641681634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8637 2.00000 2 -31.8637 2.00000 3 -31.5872 2.00000 4 -31.5872 2.00000 5 -31.3016 2.00000 6 -31.2985 2.00000 7 -31.1585 2.00000 8 -31.1567 2.00000 9 -27.2127 2.00000 10 -27.2126 2.00000 11 -26.7545 2.00000 12 -26.7528 2.00000 13 -26.7477 2.00000 14 -26.7476 2.00000 15 -26.2571 2.00000 16 -26.2552 2.00000 17 -24.7070 2.00000 18 -24.7070 2.00000 19 -23.9569 2.00000 20 -23.9568 2.00000 21 -23.7601 2.00000 22 -23.7600 2.00000 23 -23.6211 2.00000 24 -23.5070 2.00000 25 -23.4546 2.00000 26 -23.4177 2.00000 27 -23.3843 2.00000 28 -23.3756 2.00000 29 -23.2342 2.00000 30 -23.2269 2.00000 31 -23.1982 2.00000 32 -23.1865 2.00000 33 -23.1205 2.00000 34 -23.1197 2.00000 35 -23.0258 2.00000 36 -23.0181 2.00000 37 -22.8007 2.00000 38 -22.7975 2.00000 39 -22.7300 2.00000 40 -22.7259 2.00000 41 -22.6961 2.00000 42 -22.6955 2.00000 43 -22.6587 2.00000 44 -22.6571 2.00000 45 -22.6425 2.00000 46 -22.6340 2.00000 47 -22.5621 2.00000 48 -22.5568 2.00000 49 -22.5397 2.00000 50 -22.5385 2.00000 51 -22.4265 2.00000 52 -22.4194 2.00000 53 -22.3990 2.00000 54 -22.3989 2.00000 55 -22.2313 2.00000 56 -22.2307 2.00000 57 -22.1065 2.00000 58 -22.1061 2.00000 59 -22.0433 2.00000 60 -22.0404 2.00000 61 -21.9701 2.00000 62 -21.9680 2.00000 63 -17.0500 2.00000 64 -17.0497 2.00000 65 -16.9164 2.00000 66 -16.9133 2.00000 67 -16.8711 2.00000 68 -16.8707 2.00000 69 -16.4755 2.00000 70 -16.4741 2.00000 71 -15.4378 2.00000 72 -15.4362 2.00000 73 -15.3544 2.00000 74 -15.3539 2.00000 75 -15.3115 2.00000 76 -15.3109 2.00000 77 -15.1188 2.00000 78 -15.1184 2.00000 79 -15.0769 2.00000 80 -15.0767 2.00000 81 -15.0625 2.00000 82 -15.0624 2.00000 83 -14.8839 2.00000 84 -14.8576 2.00000 85 -14.8315 2.00000 86 -14.8239 2.00000 87 -14.7996 2.00000 88 -14.7734 2.00000 89 -14.6918 2.00000 90 -14.6911 2.00000 91 -14.6861 2.00000 92 -14.6796 2.00000 93 -14.6473 2.00000 94 -14.6214 2.00000 95 -12.9259 2.00000 96 -12.9187 2.00000 97 -12.6646 2.00000 98 -12.6482 2.00000 99 -12.5455 2.00000 100 -12.5272 2.00000 101 -12.3375 2.00000 102 -12.3249 2.00000 103 -11.9798 2.00000 104 -11.9716 2.00000 105 -11.7929 2.00000 106 -11.7836 2.00000 107 -11.5235 2.00000 108 -11.4354 2.00000 109 -11.4329 2.00000 110 -11.4235 2.00000 111 -11.4116 2.00000 112 -11.3747 2.00000 113 -11.2274 2.00000 114 -11.1645 2.00000 115 -11.1181 2.00000 116 -11.0211 2.00000 117 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6.30671 8.57703 0.29451 -0.003324 -0.042363 0.000472 6.85355 6.55238 0.58967 -0.002540 -0.000680 -0.007302 7.73318 9.20855 0.44767 0.025184 -0.008852 0.007182 0.94153 1.66218 0.82701 0.001049 -0.001516 0.002828 0.49254 13.15634 1.31740 -0.005064 -0.004751 0.001248 2.48894 1.58140 0.70559 0.002085 -0.003614 0.007774 2.03637 13.14383 1.30498 -0.005724 0.009978 0.023684 8.30290 2.05809 3.41160 0.004107 -0.020747 -0.001761 7.44488 14.10187 4.10273 -0.000668 -0.029463 -0.000961 7.22465 3.09550 2.99462 -0.001659 0.004063 0.006892 7.09595 12.97518 3.09081 0.015062 0.003129 0.020820 5.96605 0.39551 7.85346 -0.002132 0.026704 0.003825 4.54346 0.23985 7.20093 0.015781 0.008784 -0.008047 ----------------------------------------------------------------------------------- total drift: -0.000058 0.000024 -0.000397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1834786341 eV energy without entropy= -680.1834786341 energy(sigma->0) = -680.18347863 d Force = 0.7696381E-03[-0.384E-03, 0.192E-02] d Energy = 0.8124350E-03-0.428E-04 d Force =-0.2514499E+01[-0.252E+01,-0.251E+01] d Ewald =-0.2514499E+01 0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4394493E-03 (-0.5635386E-02) number of electron 559.9999970 magnetization augmentation part 34.7372701 magnetization free energy = -0.670559949687E+03 energy without entropy= -0.670559949687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8271533E-04 (-0.1237254E-03) number of electron 559.9999970 magnetization augmentation part 34.7375306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.670560032403E+03 energy without entropy= -0.670560032403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.4952504E-05 (-0.7016411E-05) number of electron 559.9999970 magnetization augmentation part 34.7375306 magnetization free energy = -0.670560027450E+03 energy without entropy= -0.670560027450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8631 2 -39.1364 3 -38.4348 4 -38.5633 5 -38.8632 6 -39.1364 7 -38.5633 8 -38.4348 9 -42.4450 10 -42.7203 11 -43.5217 12 -43.3121 13 -43.4933 14 -43.4933 15 -43.3121 16 -43.5217 17 -97.8176 18 -98.3800 19 -98.3601 20 -98.7996 21 -98.3800 22 -97.8176 23 -98.7996 24 -98.3601 25 -97.2357 26 -97.2780 27 -97.3424 28 -96.8167 29 -97.2357 30 -97.2780 31 -96.8167 32 -97.3424 33 -77.6748 34 -78.6150 35 -77.7457 36 -77.9913 37 -77.1406 38 -78.0960 39 -77.3590 40 -77.7465 41 -78.1665 42 -78.5150 43 -78.4318 44 -78.4271 45 -77.6183 46 -78.1634 47 -77.7850 48 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129 -41.5912 130 -41.5733 E-fermi : -3.3640 XC(G=0): -4.1610 alpha+bet : -3.3226 Fermi energy: -3.3640051538 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8644 2.00000 2 -31.8644 2.00000 3 -31.5864 2.00000 4 -31.5864 2.00000 5 -31.3008 2.00000 6 -31.2978 2.00000 7 -31.1584 2.00000 8 -31.1566 2.00000 9 -27.2129 2.00000 10 -27.2129 2.00000 11 -26.7562 2.00000 12 -26.7544 2.00000 13 -26.7434 2.00000 14 -26.7433 2.00000 15 -26.2538 2.00000 16 -26.2520 2.00000 17 -24.7085 2.00000 18 -24.7085 2.00000 19 -23.9563 2.00000 20 -23.9562 2.00000 21 -23.7603 2.00000 22 -23.7602 2.00000 23 -23.6206 2.00000 24 -23.5065 2.00000 25 -23.4541 2.00000 26 -23.4203 2.00000 27 -23.3837 2.00000 28 -23.3785 2.00000 29 -23.2339 2.00000 30 -23.2266 2.00000 31 -23.1987 2.00000 32 -23.1873 2.00000 33 -23.1174 2.00000 34 -23.1166 2.00000 35 -23.0262 2.00000 36 -23.0185 2.00000 37 -22.8023 2.00000 38 -22.7992 2.00000 39 -22.7284 2.00000 40 -22.7246 2.00000 41 -22.6966 2.00000 42 -22.6959 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----------------------------------------------------------------------------------------------- -.554E-04 0.217E-04 -.392E-03 -.654E-12 0.355E-13 -.163E-11 -.355E-14 0.431E-13 -.284E-13 -.718E-06 0.680E-06 -.379E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42646 8.01273 3.93824 0.007233 -0.002079 0.000289 5.47669 8.45419 6.21970 0.004344 0.001162 0.009492 5.59942 13.30466 6.17088 0.000429 0.002983 0.014782 5.69755 2.60184 5.74133 0.002284 -0.000522 0.000663 -0.02486 0.01507 6.02249 -0.007233 0.002079 -0.000289 2.92491 -0.42639 3.74102 -0.004344 -0.001162 -0.009492 2.70405 5.42596 4.21940 -0.002284 0.000522 -0.000663 2.80218 10.77874 3.78984 -0.000429 -0.002983 -0.014782 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92785 4.03556 0.73053 -0.005551 0.001604 0.000256 1.79039 13.06555 8.56412 0.005804 -0.001799 0.003485 5.66863 0.34671 1.86392 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3.39806 -0.006320 -0.006726 -0.009010 4.63624 11.57653 8.87417 0.013245 0.015548 0.010785 4.54187 4.28123 8.78000 0.003562 -0.004874 0.006681 -0.11390 12.52833 8.48945 0.018677 -0.035512 0.019159 8.38926 4.03782 8.49256 -0.013233 -0.061231 -0.021814 7.15602 13.24246 8.39570 -0.041950 -0.022877 0.028096 6.96077 2.16948 8.23667 0.046881 0.046183 -0.002778 8.95753 14.90409 8.36666 0.019949 0.029354 0.016168 9.37277 1.77391 8.63848 -0.008919 0.008539 0.003429 3.84685 9.29442 8.47131 -0.002507 -0.059038 0.007663 4.55546 6.62869 8.06918 0.003666 -0.009656 -0.002883 2.30980 11.16290 8.31842 -0.046671 0.009897 0.001883 2.47726 5.52202 8.20074 -0.008418 0.005346 -0.001347 8.59060 13.49012 6.43518 0.001875 -0.021678 -0.057311 8.61752 2.60312 6.48728 0.003636 0.005578 -0.014425 4.06590 10.84399 6.61084 0.002651 0.004187 -0.040009 4.08149 4.81942 6.46351 -0.002018 0.003143 0.003544 1.08490 8.44444 8.98459 0.002953 0.013828 0.003942 2.48728 5.27957 -0.82692 0.003647 -0.024379 -0.011627 7.55043 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4.10278 -0.001851 -0.019397 0.000809 7.22446 3.09574 2.99453 -0.002408 0.004178 0.005754 7.09604 12.97534 3.09093 0.010274 0.001142 0.012033 5.96611 0.39647 7.85369 -0.000495 0.029921 0.004062 4.54370 0.24015 7.20029 0.021102 0.008045 -0.006165 ----------------------------------------------------------------------------------- total drift: -0.000056 0.000022 -0.000396 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1841114020 eV energy without entropy= -680.1841114020 energy(sigma->0) = -680.18411140 d Force = 0.6380197E-03[ 0.568E-03, 0.708E-03] d Energy = 0.6327679E-03 0.525E-05 d Force = 0.1034860E+01[ 0.104E+01, 0.103E+01] d Ewald = 0.1034857E+01 0.263E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000633 1 .order -0.000638 -0.000708 -0.000568 (g-gl).g = 0.536E-02 g.g = 0.554E-02 gl.gl = 0.370E-02 g(Force) = 0.554E-02 g(Stress)= 0.000E+00 ortho =-0.540E-03 gamma = 1.44869 trial = 0.14892 opt step = 0.59567 (harmonic = 0.75074) maximal distance =0.00492776 next E = -680.185264 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1537764E-03 (-0.5172289E-01) number of electron 559.9999966 magnetization augmentation part 34.7342385 magnetization free energy = -0.670559878626E+03 energy without entropy= -0.670559878626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9838663E-03 (-0.1206752E-02) number of electron 559.9999966 magnetization augmentation part 34.7353373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 1.0032 free energy = -0.670560862493E+03 energy without entropy= -0.670560862493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7371265E-04 (-0.4046775E-04) number of electron 559.9999966 magnetization augmentation part 34.7353373 magnetization free energy = -0.670560788780E+03 energy without entropy= -0.670560788780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8615 2 -39.1362 3 -38.4334 4 -38.5615 5 -38.8615 6 -39.1362 7 -38.5615 8 -38.4334 9 -42.4448 10 -42.7209 11 -43.5246 12 -43.3122 13 -43.4910 14 -43.4910 15 -43.3122 16 -43.5246 17 -97.8206 18 -98.3788 19 -98.3604 20 -98.7993 21 -98.3788 22 -97.8206 23 -98.7993 24 -98.3604 25 -97.2340 26 -97.2789 27 -97.3419 28 -96.8165 29 -97.2340 30 -97.2789 31 -96.8165 32 -97.3419 33 -77.6780 34 -78.6138 35 -77.7535 36 -78.0044 37 -77.1423 38 -78.0931 39 -77.3647 40 -77.7408 41 -78.1586 42 -78.5202 43 -78.4384 44 -78.4224 45 -77.6127 46 -78.1570 47 -77.7816 48 -78.1409 49 -79.3652 50 -80.0397 51 -78.4555 52 -78.8751 53 -78.3721 54 -78.0494 55 -78.1328 56 -79.0827 57 -78.6652 58 -78.7754 59 -77.6875 60 -78.6138 61 -77.6780 62 -78.0044 63 -77.7535 64 -78.0931 65 -77.1423 66 -77.7408 67 -77.3647 68 -78.5202 69 -78.1586 70 -78.4224 71 -78.4384 72 -78.1570 73 -77.6127 74 -78.1409 75 -77.7816 76 -79.3652 77 -80.0397 78 -78.8751 79 -78.4555 80 -78.0494 81 -78.3721 82 -79.0827 83 -78.1328 84 -78.7754 85 -78.6652 86 -77.6875 87 -42.4991 88 -42.9722 89 -43.6891 90 -43.6838 91 -42.2547 92 -41.9777 93 -41.3888 94 -42.3845 95 -41.2951 96 -41.6142 97 -41.6402 98 -41.6447 99 -41.9292 100 -42.5122 101 -41.4247 102 -42.4183 103 -42.3475 104 -42.1554 105 -42.0992 106 -42.2835 107 -41.5940 108 -41.5684 109 -42.4991 110 -42.9723 111 -43.6890 112 -43.6839 113 -41.9777 114 -42.2548 115 -42.3845 116 -41.3888 117 -41.6142 118 -41.2952 119 -41.6448 120 -41.6402 121 -42.5122 122 -41.9291 123 -42.4182 124 -41.4246 125 -42.1554 126 -42.3475 127 -42.2835 128 -42.0992 129 -41.5940 130 -41.5684 E-fermi : -3.3620 XC(G=0): -4.1557 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-.388E-03 -.121E-11 0.320E-12 0.276E-11 0.799E-14 0.222E-13 0.244E-13 -.131E-05 0.124E-05 -.544E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42668 8.01342 3.93852 0.008029 -0.003588 0.000117 5.47713 8.45419 6.22034 0.003829 0.003057 0.009663 5.59942 13.30550 6.17306 -0.000013 0.002348 0.009115 5.69760 2.60178 5.74154 0.001966 -0.001312 -0.000371 -0.02508 0.01438 6.02220 -0.008029 0.003588 -0.000117 2.92447 -0.42639 3.74039 -0.003829 -0.003057 -0.009663 2.70400 5.42602 4.21919 -0.001966 0.001312 0.000371 2.80218 10.77790 3.78767 0.000013 -0.002348 -0.009115 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.92727 4.03532 0.73071 0.001875 0.006301 0.001151 1.78973 13.06563 8.56474 0.016390 -0.001131 -0.001025 5.66850 0.34677 1.86417 0.000407 -0.008561 -0.005095 2.73310 7.68103 8.09655 -0.000407 0.008561 0.005095 6.61187 11.01777 1.39598 -0.016390 0.001131 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-0.014307 5.96628 0.39934 7.85438 0.002487 0.038812 0.006081 4.54443 0.24104 7.19837 0.032627 0.005820 0.000612 ----------------------------------------------------------------------------------- total drift: -0.000053 0.000020 -0.000393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1849240021 eV energy without entropy= -680.1849240021 energy(sigma->0) = -680.18492400 d Force = 0.8129398E-03[-0.774E-04, 0.170E-02] d Energy = 0.8126001E-03 0.340E-06 d Force = 0.3106658E+01[ 0.311E+01, 0.311E+01] d Ewald = 0.3106656E+01 0.190E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4031628E-03 (-0.9500096E-02) number of electron 559.9999964 magnetization augmentation part 34.7325839 magnetization free energy = -0.670561265655E+03 energy without entropy= -0.670561265655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1731578E-03 (-0.2278230E-03) number of electron 559.9999964 magnetization augmentation part 34.7334565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.670561438813E+03 energy without entropy= -0.670561438813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1777928E-04 (-0.7368633E-05) number of electron 559.9999964 magnetization augmentation part 34.7334565 magnetization free energy = -0.670561421034E+03 energy without entropy= -0.670561421034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8607 2 -39.1365 3 -38.4334 4 -38.5600 5 -38.8607 6 -39.1365 7 -38.5600 8 -38.4334 9 -42.4449 10 -42.7202 11 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6.85303 6.55070 0.58743 -0.004274 0.000962 -0.002754 7.73492 9.20829 0.44767 -0.013169 0.002160 -0.002025 0.94120 1.66225 0.82797 0.003658 -0.005405 0.005949 0.49448 13.15609 1.31820 0.003466 0.005724 0.006852 2.48965 1.58192 0.70709 -0.007188 -0.002736 0.008330 2.03750 13.14291 1.30842 0.018398 -0.002168 0.008710 8.30159 2.05814 3.41185 -0.016926 0.013488 0.010125 7.44391 14.10132 4.10307 -0.005745 0.013615 0.006815 7.22365 3.09677 2.99419 -0.003131 0.004250 0.003700 7.09635 12.97595 3.09124 -0.004569 -0.005495 -0.015350 5.96636 0.40077 7.85469 -0.010943 0.023251 -0.004866 4.54505 0.24142 7.19771 0.017567 0.014991 -0.003845 ----------------------------------------------------------------------------------- total drift: -0.000052 0.000021 -0.000390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1858689197 eV energy without entropy= -680.1858689197 energy(sigma->0) = -680.18586892 d Force = 0.9482939E-03[ 0.777E-03, 0.112E-02] d Energy = 0.9449176E-03 0.338E-05 d Force = 0.1665288E+01[ 0.166E+01, 0.167E+01] d Ewald = 0.1665288E+01 0.687E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000945 1 .order -0.000948 -0.001119 -0.000777 (g-gl).g = 0.357E-02 g.g = 0.481E-02 gl.gl = 0.554E-02 g(Force) = 0.481E-02 g(Stress)= 0.000E+00 ortho =-0.173E-03 gamma = 0.64473 trial = 0.23827 opt step = 0.77933 (harmonic = 0.77933) maximal distance =0.00468615 next E = -680.186755 (d E = -0.00183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9305290E-03 (-0.4945500E-01) number of electron 559.9999960 magnetization augmentation part 34.7282663 magnetization free energy = -0.670560508284E+03 energy without entropy= -0.670560508284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9369527E-03 (-0.1215601E-02) number of electron 559.9999960 magnetization augmentation part 34.7303406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.0027 free energy = -0.670561445237E+03 energy without entropy= -0.670561445237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1000782E-03 (-0.4188955E-04) number of electron 559.9999960 magnetization augmentation part 34.7296649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 1.0334 2.0038 free energy = -0.670561345159E+03 energy without entropy= -0.670561345159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2021618E-04 (-0.2503808E-04) number of electron 559.9999960 magnetization augmentation part 34.7296649 magnetization free energy = -0.670561324943E+03 energy without entropy= -0.670561324943E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8609 2 -39.1375 3 -38.4362 4 -38.5602 5 -38.8609 6 -39.1375 7 -38.5602 8 -38.4362 9 -42.4457 10 -42.7160 11 -43.5242 12 -43.3038 13 -43.4908 14 -43.4908 15 -43.3038 16 -43.5242 17 -97.8331 18 -98.3736 19 -98.3696 20 -98.7996 21 -98.3736 22 -97.8331 23 -98.7996 24 -98.3696 25 -97.2332 26 -97.2776 27 -97.3404 28 -96.8135 29 -97.2332 30 -97.2776 31 -96.8135 32 -97.3404 33 -77.6890 34 -78.6114 35 -77.7373 36 -77.9916 37 -77.1553 38 -78.1093 39 -77.3737 40 -77.7395 41 -78.1696 42 -78.5187 43 -78.4234 44 -78.4268 45 -77.6299 46 -78.1458 47 -77.7901 48 -78.1409 49 -79.3622 50 -80.0411 51 -78.4557 52 -78.8723 53 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-.380E-03 0.995E-13 -.334E-12 0.781E-11 0.888E-15 0.564E-13 -.480E-13 -.725E-06 -.219E-07 -.271E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42724 8.01406 3.93885 0.005723 -0.005969 0.002135 5.47776 8.45430 6.22141 0.007095 0.002479 0.005861 5.59942 13.30654 6.17585 -0.003927 0.003483 0.004962 5.69773 2.60166 5.74175 0.001380 0.000106 -0.002301 -0.02564 0.01374 6.02188 -0.005723 0.005969 -0.002135 2.92384 -0.42650 3.73931 -0.007095 -0.002479 -0.005861 2.70387 5.42614 4.21897 -0.001380 -0.000106 0.002301 2.80218 10.77686 3.78488 0.003927 -0.003483 -0.004962 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.92669 4.03529 0.73095 -0.003507 -0.002273 0.006364 1.78962 13.06567 8.56541 0.012067 0.001335 0.000699 5.66837 0.34652 1.86427 0.005317 0.000090 -0.003130 2.73323 7.68128 8.09646 -0.005317 -0.000090 0.003130 6.61198 11.01773 1.39532 -0.012067 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-0.005036 -0.007075 -0.018408 5.96656 0.40403 7.85538 -0.043545 -0.014097 -0.029152 4.54647 0.24227 7.19623 -0.020237 0.035093 -0.013545 ----------------------------------------------------------------------------------- total drift: -0.000050 0.000023 -0.000383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1864817323 eV energy without entropy= -680.1864817323 energy(sigma->0) = -680.18648173 d Force = 0.5530625E-03[-0.659E-03, 0.176E-02] d Energy = 0.6128126E-03-0.598E-04 d Force = 0.3777780E+01[ 0.378E+01, 0.378E+01] d Ewald = 0.3777780E+01 0.199E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1592955E-03 (-0.3641400E-02) number of electron 559.9999961 magnetization augmentation part 34.7306363 magnetization free energy = -0.670561504454E+03 energy without entropy= -0.670561504454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6990773E-04 (-0.8581777E-04) number of electron 559.9999961 magnetization augmentation part 34.7306363 magnetization free energy = -0.670561574362E+03 energy without entropy= -0.670561574362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8609 2 -39.1376 3 -38.4370 4 -38.5602 5 -38.8609 6 -39.1377 7 -38.5602 8 -38.4370 9 -42.4461 10 -42.7157 11 -43.5243 12 -43.3041 13 -43.4909 14 -43.4909 15 -43.3041 16 -43.5243 17 -97.8331 18 -98.3735 19 -98.3695 20 -98.7997 21 -98.3735 22 -97.8331 23 -98.7997 24 -98.3695 25 -97.2332 26 -97.2774 27 -97.3407 28 -96.8137 29 -97.2332 30 -97.2774 31 -96.8137 32 -97.3407 33 -77.6886 34 -78.6122 35 -77.7406 36 -77.9912 37 -77.1561 38 -78.1038 39 -77.3742 40 -77.7396 41 -78.1692 42 -78.5193 43 -78.4275 44 -78.4261 45 -77.6278 46 -78.1492 47 -77.7893 48 -78.1405 49 -79.3615 50 -80.0433 51 -78.4562 52 -78.8719 53 -78.3691 54 -78.0479 55 -78.1352 56 -79.0824 57 -78.6607 58 -78.7726 59 -77.6920 60 -78.6122 61 -77.6886 62 -77.9912 63 -77.7406 64 -78.1037 65 -77.1561 66 -77.7396 67 -77.3742 68 -78.5193 69 -78.1692 70 -78.4261 71 -78.4275 72 -78.1492 73 -77.6278 74 -78.1405 75 -77.7892 76 -79.3615 77 -80.0433 78 -78.8719 79 -78.4562 80 -78.0479 81 -78.3691 82 -79.0824 83 -78.1352 84 -78.7726 85 -78.6607 86 -77.6920 87 -42.5045 88 -42.9622 89 -43.6867 90 -43.6730 91 -42.2530 92 -41.9806 93 -41.3914 94 -42.3761 95 -41.2965 96 -41.6088 97 -41.6364 98 -41.6441 99 -41.9331 100 -42.5096 101 -41.4270 102 -42.4183 103 -42.3429 104 -42.1534 105 -42.0900 106 -42.2787 107 -41.5778 108 -41.5824 109 -42.5046 110 -42.9622 111 -43.6867 112 -43.6731 113 -41.9806 114 -42.2531 115 -42.3762 116 -41.3913 117 -41.6087 118 -41.2965 119 -41.6441 120 -41.6364 121 -42.5097 122 -41.9330 123 -42.4183 124 -41.4269 125 -42.1534 126 -42.3430 127 -42.2787 128 -42.0900 129 -41.5777 130 -41.5825 E-fermi : -3.3631 XC(G=0): -4.1552 alpha+bet : -3.3226 Fermi energy: -3.3630757724 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2.00000 101 -12.3373 2.00000 102 -12.3244 2.00000 103 -11.9953 2.00000 104 -11.9853 2.00000 105 -11.7915 2.00000 106 -11.7828 2.00000 107 -11.5195 2.00000 108 -11.4411 2.00000 109 -11.4370 2.00000 110 -11.4238 2.00000 111 -11.4108 2.00000 112 -11.3709 2.00000 113 -11.2323 2.00000 114 -11.1577 2.00000 115 -11.1232 2.00000 116 -11.0155 2.00000 117 -10.7200 2.00000 118 -10.6940 2.00000 119 -10.6919 2.00000 120 -10.6855 2.00000 121 -10.5719 2.00000 122 -10.5667 2.00000 123 -10.4919 2.00000 124 -10.4488 2.00000 125 -10.3705 2.00000 126 -10.3674 2.00000 127 -10.3259 2.00000 128 -10.3061 2.00000 129 -10.2302 2.00000 130 -10.2292 2.00000 131 -10.0925 2.00000 132 -9.9705 2.00000 133 -9.9333 2.00000 134 -9.9224 2.00000 135 -9.9084 2.00000 136 -9.8664 2.00000 137 -9.8514 2.00000 138 -9.7965 2.00000 139 -9.7338 2.00000 140 -9.6127 2.00000 141 -9.4440 2.00000 142 -9.4269 2.00000 143 -9.3570 2.00000 144 -9.3484 2.00000 145 -9.3019 2.00000 146 -9.3018 2.00000 147 -9.2843 2.00000 148 -9.2727 2.00000 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300 3.1970 0.00000 301 3.2120 0.00000 302 3.2576 0.00000 303 3.2829 0.00000 304 3.3078 0.00000 305 3.3423 0.00000 306 3.3594 0.00000 307 3.4436 0.00000 308 3.4800 0.00000 309 3.5014 0.00000 310 3.5402 0.00000 311 3.5714 0.00000 312 3.5761 0.00000 313 3.6143 0.00000 314 3.6336 0.00000 315 3.7057 0.00000 316 3.7079 0.00000 317 3.7974 0.00000 318 3.8463 0.00000 319 3.8854 0.00000 320 3.9589 0.00000 321 3.9616 0.00000 322 3.9782 0.00000 323 3.9969 0.00000 324 4.0407 0.00000 325 4.0742 0.00000 326 4.1392 0.00000 327 4.1523 0.00000 328 4.1595 0.00000 329 4.1654 0.00000 330 4.2249 0.00000 331 4.2370 0.00000 332 4.2766 0.00000 333 4.2837 0.00000 334 4.3194 0.00000 335 4.3245 0.00000 336 4.3725 0.00000 337 4.3795 0.00000 338 4.3940 0.00000 339 4.4140 0.00000 340 4.4603 0.00000 341 4.5002 0.00000 342 4.5180 0.00000 343 4.5453 0.00000 344 4.5657 0.00000 345 4.6091 0.00000 346 4.6178 0.00000 347 4.6245 0.00000 348 4.6615 0.00000 349 4.6812 0.00000 350 4.6854 0.00000 351 4.7075 0.00000 352 4.7171 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8656 2.00000 2 -31.8656 2.00000 3 -31.5841 2.00000 4 -31.5841 2.00000 5 -31.2977 2.00000 6 -31.2946 2.00000 7 -31.1606 2.00000 8 -31.1589 2.00000 9 -27.2119 2.00000 10 -27.2118 2.00000 11 -26.7644 2.00000 12 -26.7627 2.00000 13 -26.7271 2.00000 14 -26.7270 2.00000 15 -26.2403 2.00000 16 -26.2384 2.00000 17 -24.7078 2.00000 18 -24.7077 2.00000 19 -23.9536 2.00000 20 -23.9536 2.00000 21 -23.7614 2.00000 22 -23.7613 2.00000 23 -23.6148 2.00000 24 -23.5026 2.00000 25 -23.4431 2.00000 26 -23.4293 2.00000 27 -23.3817 2.00000 28 -23.3700 2.00000 29 -23.2302 2.00000 30 -23.2268 2.00000 31 -23.1992 2.00000 32 -23.1735 2.00000 33 -23.1066 2.00000 34 -23.1060 2.00000 35 -23.0250 2.00000 36 -23.0173 2.00000 37 -22.8051 2.00000 38 -22.8047 2.00000 39 -22.7282 2.00000 40 -22.7248 2.00000 41 -22.7107 2.00000 42 -22.6992 2.00000 43 -22.6496 2.00000 44 -22.6476 2.00000 45 -22.6364 2.00000 46 -22.6341 2.00000 47 -22.5469 2.00000 48 -22.5443 2.00000 49 -22.5310 2.00000 50 -22.5292 2.00000 51 -22.4176 2.00000 52 -22.4140 2.00000 53 -22.4018 2.00000 54 -22.4016 2.00000 55 -22.2445 2.00000 56 -22.2440 2.00000 57 -22.0996 2.00000 58 -22.0996 2.00000 59 -22.0348 2.00000 60 -22.0341 2.00000 61 -21.9690 2.00000 62 -21.9664 2.00000 63 -17.0488 2.00000 64 -17.0476 2.00000 65 -16.9366 2.00000 66 -16.9338 2.00000 67 -16.8455 2.00000 68 -16.8451 2.00000 69 -16.4719 2.00000 70 -16.4712 2.00000 71 -15.4410 2.00000 72 -15.4396 2.00000 73 -15.3567 2.00000 74 -15.3563 2.00000 75 -15.3148 2.00000 76 -15.3143 2.00000 77 -15.1148 2.00000 78 -15.1144 2.00000 79 -15.0744 2.00000 80 -15.0742 2.00000 81 -15.0614 2.00000 82 -15.0600 2.00000 83 -14.8796 2.00000 84 -14.8547 2.00000 85 -14.8278 2.00000 86 -14.8196 2.00000 87 -14.7944 2.00000 88 -14.7693 2.00000 89 -14.6937 2.00000 90 -14.6926 2.00000 91 -14.6883 2.00000 92 -14.6816 2.00000 93 -14.6494 2.00000 94 -14.6242 2.00000 95 -12.9275 2.00000 96 -12.9200 2.00000 97 -12.6562 2.00000 98 -12.6426 2.00000 99 -12.5423 2.00000 100 -12.5190 2.00000 101 -12.3311 2.00000 102 -12.3279 2.00000 103 -12.0152 2.00000 104 -12.0128 2.00000 105 -11.7946 2.00000 106 -11.7866 2.00000 107 -11.5257 2.00000 108 -11.4379 2.00000 109 -11.4374 2.00000 110 -11.4254 2.00000 111 -11.4148 2.00000 112 -11.3828 2.00000 113 -11.2274 2.00000 114 -11.1442 2.00000 115 -11.1222 2.00000 116 -11.0087 2.00000 117 -10.7333 2.00000 118 -10.7163 2.00000 119 -10.6823 2.00000 120 -10.6655 2.00000 121 -10.5768 2.00000 122 -10.5694 2.00000 123 -10.4917 2.00000 124 -10.4875 2.00000 125 -10.3726 2.00000 126 -10.3299 2.00000 127 -10.3190 2.00000 128 -10.3152 2.00000 129 -10.2174 2.00000 130 -10.2122 2.00000 131 -10.1128 2.00000 132 -9.9782 2.00000 133 -9.9242 2.00000 134 -9.9241 2.00000 135 -9.8826 2.00000 136 -9.8818 2.00000 137 -9.8249 2.00000 138 -9.8043 2.00000 139 -9.6960 2.00000 140 -9.6185 2.00000 141 -9.4302 2.00000 142 -9.4053 2.00000 143 -9.3774 2.00000 144 -9.3676 2.00000 145 -9.3243 2.00000 146 -9.3037 2.00000 147 -9.3030 2.00000 148 -9.2780 2.00000 149 -8.9818 2.00000 150 -8.8561 2.00000 151 -8.8408 2.00000 152 -8.8027 2.00000 153 -8.7772 2.00000 154 -8.7388 2.00000 155 -8.6573 2.00000 156 -8.5871 2.00000 157 -8.5866 2.00000 158 -8.4750 2.00000 159 -8.3385 2.00000 160 -8.2052 2.00000 161 -8.1803 2.00000 162 -8.1556 2.00000 163 -8.1431 2.00000 164 -8.0084 2.00000 165 -7.8766 2.00000 166 -7.8709 2.00000 167 -7.5558 2.00000 168 -7.5220 2.00000 169 -7.2924 2.00000 170 -7.2827 2.00000 171 -7.2299 2.00000 172 -7.2122 2.00000 173 -7.1826 2.00000 174 -7.1552 2.00000 175 -7.1504 2.00000 176 -7.1126 2.00000 177 -7.0500 2.00000 178 -7.0059 2.00000 179 -6.9215 2.00000 180 -6.8964 2.00000 181 -6.8465 2.00000 182 -6.8336 2.00000 183 -6.8115 2.00000 184 -6.7921 2.00000 185 -6.7608 2.00000 186 -6.7521 2.00000 187 -6.7397 2.00000 188 -6.7121 2.00000 189 -6.6655 2.00000 190 -6.6164 2.00000 191 -6.6025 2.00000 192 -6.5674 2.00000 193 -6.5513 2.00000 194 -6.5176 2.00000 195 -6.5063 2.00000 196 -6.4774 2.00000 197 -6.4229 2.00000 198 -6.4182 2.00000 199 -6.3818 2.00000 200 -6.3659 2.00000 201 -6.3452 2.00000 202 -6.3380 2.00000 203 -6.2856 2.00000 204 -6.2494 2.00000 205 -6.1895 2.00000 206 -6.1835 2.00000 207 -6.1613 2.00000 208 -6.1363 2.00000 209 -6.0885 2.00000 210 -6.0560 2.00000 211 -6.0421 2.00000 212 -6.0149 2.00000 213 -5.9902 2.00000 214 -5.9367 2.00000 215 -5.9125 2.00000 216 -5.8841 2.00000 217 -5.7978 2.00000 218 -5.7381 2.00000 219 -5.7068 2.00000 220 -5.6984 2.00000 221 -5.6510 2.00000 222 -5.6402 2.00000 223 -5.6108 2.00000 224 -5.5312 2.00000 225 -5.5149 2.00000 226 -5.4873 2.00000 227 -5.4725 2.00000 228 -5.4467 2.00000 229 -5.3803 2.00000 230 -5.2728 2.00000 231 -5.2621 2.00000 232 -5.2598 2.00000 233 -5.1744 2.00000 234 -5.1620 2.00000 235 -5.1465 2.00000 236 -5.1396 2.00000 237 -5.0914 2.00000 238 -5.0797 2.00000 239 -5.0544 2.00000 240 -5.0260 2.00000 241 -4.9644 2.00000 242 -4.9430 2.00000 243 -4.8841 2.00000 244 -4.8817 2.00000 245 -4.8672 2.00000 246 -4.8569 2.00000 247 -4.8558 2.00000 248 -4.8150 2.00000 249 -4.8106 2.00000 250 -4.7954 2.00000 251 -4.7898 2.00000 252 -4.7745 2.00000 253 -4.7579 2.00000 254 -4.7468 2.00000 255 -4.7343 2.00000 256 -4.7031 2.00000 257 -4.6929 2.00000 258 -4.6831 2.00000 259 -4.6623 2.00000 260 -4.6590 2.00000 261 -4.4854 2.00000 262 -4.4836 2.00000 263 -4.4642 2.00000 264 -4.4592 2.00000 265 -4.3886 2.00000 266 -4.3808 2.00000 267 -4.3473 2.00000 268 -4.3466 2.00000 269 -4.3015 2.00000 270 -4.2969 2.00000 271 -4.2604 2.00000 272 -4.2312 2.00000 273 -4.1586 2.00000 274 -4.1481 2.00000 275 -4.1263 2.00000 276 -4.1163 2.00000 277 -3.9943 2.00000 278 -3.9779 2.00000 279 -3.7131 2.00000 280 -3.7129 2.00000 281 1.0588 0.00000 282 1.1033 0.00000 283 1.4516 0.00000 284 1.5508 0.00000 285 1.9865 0.00000 286 1.9932 0.00000 287 2.1071 0.00000 288 2.1807 0.00000 289 2.3097 0.00000 290 2.3119 0.00000 291 2.4629 0.00000 292 2.5630 0.00000 293 2.6397 0.00000 294 2.6578 0.00000 295 2.8599 0.00000 296 2.9525 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42714 8.01394 3.93879 0.005786 -0.005462 0.002179 5.47764 8.45428 6.22121 0.006168 0.002579 0.005693 5.59942 13.30635 6.17532 -0.002529 0.002760 0.004748 5.69770 2.60168 5.74171 0.001211 0.000023 -0.002094 -0.02553 0.01386 6.02194 -0.005786 0.005462 -0.002179 2.92396 -0.42648 3.73952 -0.006168 -0.002579 -0.005693 2.70390 5.42612 4.21901 -0.001211 -0.000023 0.002094 2.80218 10.77705 3.78540 0.002529 -0.002760 -0.004748 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.92680 4.03529 0.73091 -0.002642 -0.001101 0.005988 1.78964 13.06566 8.56528 0.012968 0.000953 0.001461 5.66839 0.34657 1.86425 0.004912 -0.001276 -0.003478 2.73321 7.68123 8.09647 -0.004912 0.001276 0.003478 6.61196 11.01774 1.39544 -0.012968 -0.000953 -0.001461 6.47480 3.99251 9.22982 0.002642 0.001101 -0.005988 8.49907 13.55615 7.94688 0.035400 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-0.011745 ----------------------------------------------------------------------------------- total drift: -0.000050 0.000023 -0.000383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1865386250 eV energy without entropy= -680.1865386250 energy(sigma->0) = -680.18653862 d Force = 0.7181836E-04[-0.354E-04, 0.179E-03] d Energy = 0.5689270E-04 0.149E-04 d Force =-0.1026255E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1026255E+01 0.931E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4372446E-03 (-0.1476082E-01) number of electron 559.9999960 magnetization augmentation part 34.7315947 magnetization free energy = -0.670561941699E+03 energy without entropy= -0.670561941699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2717738E-03 (-0.3553453E-03) number of electron 559.9999960 magnetization augmentation part 34.7314952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.670562213473E+03 energy without entropy= -0.670562213473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2007861E-04 (-0.1040391E-04) number of electron 559.9999960 magnetization augmentation part 34.7314952 magnetization free energy = -0.670562193394E+03 energy without entropy= -0.670562193394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8618 2 -39.1378 3 -38.4371 4 -38.5609 5 -38.8618 6 -39.1378 7 -38.5609 8 -38.4371 9 -42.4456 10 -42.7174 11 -43.5230 12 -43.3067 13 -43.4915 14 -43.4915 15 -43.3067 16 -43.5230 17 -97.8292 18 -98.3764 19 -98.3675 20 -98.8000 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104155.78358103462.03359************ -541.85974 218.43622 736.94874 Hartree113143.47281112747.23545************ -262.41650 29.51883 421.48388 E(xc) -2505.09158 -2507.41181 -2507.62404 -0.73795 0.27213 3.05616 Local ************************211635.91479 745.30040 -205.50582 -1057.10847 n-local -670.65637 -675.14899 -677.28520 -4.17912 6.15940 -2.34621 augment 150.22749 157.87773 166.33411 3.50612 -3.62196 -5.56294 Kinetic 10124.69051 10254.41744 10324.71596 62.37818 -44.98593 -97.69351 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10143 -10.51201 -8.12324 -0.78400 0.30329 0.68020 ------------------------------------------------------------------------------------- Total -1.40005 0.44109 -3.24308 1.20739 0.57616 -0.54216 in kB -0.63262 0.19931 -1.46541 0.54557 0.26034 -0.24498 external pressure = -0.63 kB Pullay stress = 0.00 kB VOLUME and 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-0.000237 -0.000264 0.94115 1.66208 0.82874 0.004127 -0.004747 0.006527 0.49569 13.15617 1.31890 0.001879 0.005248 0.006633 2.48976 1.58210 0.70825 -0.003850 -0.004315 0.010977 2.03884 13.14231 1.31068 0.012088 0.001469 0.006443 8.30021 2.05869 3.41238 -0.010118 0.003479 0.004176 7.44315 14.10154 4.10352 -0.003261 0.000341 0.004813 7.22299 3.09764 2.99410 0.002075 0.003116 0.007153 7.09640 12.97615 3.09086 0.004015 -0.004000 -0.001896 5.96610 0.40462 7.85519 -0.013438 0.014811 -0.009065 4.54661 0.24287 7.19576 0.008430 0.016008 -0.005351 ----------------------------------------------------------------------------------- total drift: -0.000050 0.000024 -0.000383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1875167708 eV energy without entropy= -680.1875167708 energy(sigma->0) = -680.18751677 d Force = 0.1011588E-02[ 0.739E-03, 0.128E-02] d Energy = 0.9781458E-03 0.334E-04 d Force =-0.7703030E+00[-0.769E+00,-0.772E+00] d Ewald =-0.7703030E+00 0.155E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000978 1 .order -0.001012 -0.001284 -0.000739 (g-gl).g = 0.417E-02 g.g = 0.417E-02 gl.gl = 0.481E-02 g(Force) = 0.417E-02 g(Stress)= 0.000E+00 ortho = 0.241E-03 gamma = 0.86628 trial = 0.29337 opt step = 0.69151 (harmonic = 0.69151) maximal distance =0.00422325 next E = -680.188052 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4152227E-03 (-0.2680954E-01) number of electron 559.9999958 magnetization augmentation part 34.7332833 magnetization free energy = -0.670561798250E+03 energy without entropy= -0.670561798250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4305640E-03 (-0.6066271E-03) number of electron 559.9999957 magnetization augmentation part 34.7329780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.670562228814E+03 energy without entropy= -0.670562228814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3977273E-04 (-0.2247374E-04) number of electron 559.9999957 magnetization augmentation part 34.7329780 magnetization free energy = -0.670562189041E+03 energy without entropy= -0.670562189041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8640 2 -39.1385 3 -38.4376 4 -38.5628 5 -38.8640 6 -39.1385 7 -38.5628 8 -38.4376 9 -42.4446 10 -42.7205 11 -43.5198 12 -43.3106 13 -43.4930 14 -43.4930 15 -43.3106 16 -43.5198 17 -97.8286 18 -98.3766 19 -98.3688 20 -98.8008 21 -98.3766 22 -97.8286 23 -98.8008 24 -98.3688 25 -97.2360 26 -97.2744 27 -97.3420 28 -96.8165 29 -97.2360 30 -97.2744 31 -96.8165 32 -97.3420 33 -77.6840 34 -78.6167 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0.005250 0.005069 0.006814 8.29925 2.05921 3.41280 0.003653 -0.018893 -0.006494 7.44268 14.10184 4.10384 -0.000129 -0.020571 0.001578 7.22264 3.09816 2.99413 0.004438 0.001672 0.008199 7.09637 12.97618 3.09045 0.016314 -0.000143 0.020486 5.96556 0.40663 7.85519 0.015998 0.039854 0.010143 4.54732 0.24399 7.19459 0.034888 -0.004223 0.002866 ----------------------------------------------------------------------------------- total drift: -0.000050 0.000027 -0.000385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1880005513 eV energy without entropy= -680.1880005513 energy(sigma->0) = -680.18800055 d Force = 0.5267286E-03[ 0.502E-04, 0.100E-02] d Energy = 0.4837806E-03 0.429E-04 d Force =-0.1040699E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1040700E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4643410E-03 (-0.1968675E-01) number of electron 559.9999956 magnetization augmentation part 34.7357475 magnetization free energy = -0.670562693155E+03 energy without entropy= -0.670562693155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3874588E-03 (-0.4887784E-03) number of electron 559.9999956 magnetization augmentation part 34.7346582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 1.0669 free energy = -0.670563080614E+03 energy without entropy= -0.670563080614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3168711E-04 (-0.1733032E-04) number of electron 559.9999956 magnetization augmentation part 34.7346582 magnetization free energy = -0.670563048927E+03 energy without entropy= -0.670563048927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-0.013793 3.03498 8.26636 2.52752 0.006852 -0.018708 0.006181 3.85959 3.74732 1.18089 -0.001720 0.001269 -0.005731 3.76686 12.50579 1.08596 0.005021 0.003188 0.007990 0.01002 3.99153 1.47086 -0.024380 -0.031474 0.011269 8.51679 11.55666 1.46948 -0.028053 -0.001627 -0.002931 1.43841 5.85213 1.72522 0.017553 0.040888 0.007120 1.24590 10.84261 1.55903 0.001184 -0.004463 0.000848 8.63061 6.25330 1.32146 -0.000017 0.006956 0.018680 9.04504 9.17917 1.59312 0.009453 0.012327 0.008790 3.84464 1.39971 1.89164 0.006563 0.000882 -0.005885 4.55409 14.79000 1.48963 0.002037 -0.001387 -0.000744 5.92407 2.50480 1.75986 -0.003205 -0.000023 -0.005531 6.09517 12.92143 1.64141 -0.010877 0.004934 -0.003632 9.38382 5.42535 3.47570 -0.008572 0.006439 0.000312 9.41550 10.59605 3.52528 0.003034 -0.007468 -0.025450 4.32070 3.20731 3.49720 0.000557 0.004309 0.003702 4.33821 13.23752 3.35025 0.000396 0.000627 -0.003304 7.31379 -0.42003 0.97448 -0.002624 -0.011580 0.001091 5.91391 2.75265 10.78984 0.003655 0.013959 -0.000031 1.10473 3.02376 4.33363 -0.001948 0.006450 0.006470 0.85063 13.30866 4.20517 -0.000606 0.002612 0.001816 5.95209 6.94745 0.55279 -0.006189 -0.006901 -0.005374 6.79952 9.45153 0.18411 -0.001940 0.022922 -0.006205 1.70073 2.05425 0.33723 0.002023 0.000195 0.004725 1.26744 13.67203 1.63660 0.013299 -0.007936 0.015422 7.82140 2.86581 3.74111 -0.004537 0.015270 0.013793 7.56845 13.13983 3.94405 -0.011459 0.011437 -0.014660 5.36662 -0.23856 7.43321 -0.006852 0.018708 -0.006181 0.23524 8.21439 8.52758 0.007858 0.010013 0.005059 1.17030 9.42624 8.97455 0.007403 0.008561 -0.002715 2.09792 6.15184 -0.64583 0.007880 0.011571 -0.000540 3.45521 5.41243 -0.82662 0.017761 -0.009387 0.000755 6.78433 10.67260 5.14456 0.000431 0.002141 -0.008882 6.70227 5.45966 4.95856 0.003287 0.000506 0.005910 7.30834 10.66183 6.73632 0.002941 0.001774 -0.005662 7.51052 5.69119 6.30862 0.006174 0.008485 0.007242 2.09164 15.50896 9.66692 0.003768 0.024593 0.000961 2.73566 1.17994 8.46878 -0.005251 0.001568 -0.006185 0.66598 14.87524 9.51321 -0.013019 0.003614 -0.003933 1.54970 1.47879 9.37602 0.002884 0.000903 0.003998 7.90471 10.92696 8.64093 -0.010802 -0.009376 -0.008932 7.46035 6.36604 9.13103 0.001737 0.005623 -0.008883 6.36107 10.94160 8.64769 -0.002515 -0.005777 -0.006310 5.91187 6.44568 9.25100 0.004101 0.001763 -0.009414 0.95927 9.98165 5.85662 0.001832 0.013318 -0.001158 0.10303 5.96848 6.54771 0.000673 0.009842 0.003120 1.30501 11.10719 6.87028 -0.012317 -0.000535 -0.014038 1.17916 4.92922 6.96645 0.003206 -0.005433 0.001248 2.43621 7.61904 2.10538 -0.012411 -0.031121 -0.005555 3.85321 7.78302 2.76698 -0.011200 -0.006984 0.003608 8.16637 -0.18659 1.43315 -0.007858 -0.010013 -0.005059 7.23130 -1.39844 0.98617 -0.007403 -0.008561 0.002715 6.30368 1.87596 10.60656 -0.007880 -0.011571 0.000540 4.94639 2.61537 10.78735 -0.017761 0.009387 -0.000755 1.69933 2.56814 5.00216 -0.003287 -0.000506 -0.005910 1.61727 13.41080 4.81616 -0.000431 -0.002141 0.008882 0.89108 2.33661 3.65211 -0.006174 -0.008485 -0.007242 1.09326 13.42157 3.22441 -0.002941 -0.001774 0.005662 5.66594 6.84786 1.49195 0.005251 -0.001568 0.006185 6.30996 8.57444 0.29380 -0.003768 -0.024593 -0.000961 6.85191 6.54901 0.58470 -0.002884 -0.000903 -0.003998 7.73562 9.20816 0.44751 0.013019 -0.003614 0.003933 0.94125 1.66176 0.82969 -0.001737 -0.005623 0.008883 0.49690 13.15644 1.31979 0.010802 0.009376 0.008932 2.48973 1.58212 0.70973 -0.004101 -0.001763 0.009414 2.04053 13.14180 1.31303 0.002515 0.005777 0.006310 8.29857 2.05932 3.41302 -0.000673 -0.009842 -0.003120 7.44233 14.10175 4.10410 -0.001832 -0.013318 0.001158 7.22244 3.09858 2.99427 -0.003206 0.005433 -0.001248 7.09659 12.97621 3.09045 0.012317 0.000535 0.014038 5.96539 0.40876 7.85535 0.012411 0.031121 0.005555 4.54839 0.24478 7.19375 0.011200 0.006984 -0.003608 ----------------------------------------------------------------------------------- total drift: -0.000051 0.000029 -0.000389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1889471998 eV energy without entropy= -680.1889471998 energy(sigma->0) = -680.18894720 d Force = 0.9398723E-03[ 0.634E-03, 0.125E-02] d Energy = 0.9466485E-03-0.678E-05 d Force =-0.1562214E+01[-0.156E+01,-0.156E+01] d Ewald =-0.1562214E+01 0.173E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000947 1 .order -0.000940 -0.001246 -0.000634 (g-gl).g = 0.397E-02 g.g = 0.382E-02 gl.gl = 0.417E-02 g(Force) = 0.382E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 0.95325 trial = 0.31632 opt step = 0.64444 (harmonic = 0.64444) maximal distance =0.00433831 next E = -680.189269 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- 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 2.039 6.029 0.241 8.309 2 2.047 6.041 0.252 8.339 3 2.036 6.028 0.238 8.302 4 2.052 6.061 0.277 8.391 5 2.039 6.029 0.241 8.309 6 2.047 6.041 0.252 8.339 7 2.052 6.061 0.277 8.391 8 2.036 6.028 0.238 8.302 9 0.255 0.389 0.256 0.900 10 0.264 0.403 0.264 0.931 11 0.274 0.398 0.253 0.924 12 0.291 0.395 0.235 0.920 13 0.273 0.383 0.233 0.889 14 0.273 0.383 0.233 0.889 15 0.291 0.395 0.235 0.920 16 0.274 0.398 0.253 0.924 17 1.054 1.905 0.813 3.772 18 1.054 1.900 0.806 3.761 19 1.054 1.900 0.806 3.760 20 1.054 1.903 0.807 3.765 21 1.054 1.900 0.806 3.761 22 1.054 1.905 0.813 3.772 23 1.054 1.903 0.807 3.765 24 1.054 1.900 0.806 3.760 25 1.316 2.866 0.003 4.185 26 1.318 2.849 0.003 4.171 27 1.315 2.874 0.003 4.192 28 1.317 2.855 0.003 4.175 29 1.316 2.866 0.003 4.185 30 1.318 2.849 0.003 4.171 31 1.317 2.855 0.003 4.175 32 1.315 2.874 0.003 4.192 33 1.278 2.881 0.019 4.178 34 1.260 2.922 0.015 4.196 35 1.260 2.910 0.013 4.183 36 1.269 2.895 0.016 4.179 37 1.278 2.892 0.020 4.189 38 1.264 2.892 0.014 4.170 39 1.272 2.892 0.017 4.180 40 1.275 2.892 0.019 4.186 41 1.258 2.926 0.014 4.198 42 1.265 2.900 0.014 4.179 43 1.258 2.910 0.012 4.180 44 1.268 2.890 0.016 4.174 45 1.258 2.917 0.013 4.188 46 1.259 2.922 0.014 4.195 47 1.271 2.890 0.017 4.178 48 1.274 2.898 0.019 4.191 49 1.236 2.976 0.012 4.223 50 1.237 2.972 0.014 4.223 51 1.235 2.979 0.011 4.225 52 1.238 2.975 0.012 4.225 53 1.235 2.975 0.011 4.221 54 1.244 2.945 0.014 4.203 55 1.243 2.953 0.014 4.210 56 1.237 2.975 0.013 4.225 57 1.234 2.986 0.012 4.233 58 1.234 2.988 0.012 4.233 59 1.245 2.945 0.014 4.203 60 1.260 2.922 0.015 4.196 61 1.278 2.881 0.019 4.178 62 1.269 2.895 0.016 4.179 63 1.260 2.910 0.013 4.183 64 1.264 2.892 0.014 4.170 65 1.278 2.892 0.020 4.189 66 1.275 2.892 0.019 4.186 67 1.272 2.892 0.017 4.180 68 1.265 2.900 0.014 4.179 69 1.258 2.926 0.014 4.198 70 1.268 2.890 0.016 4.174 71 1.258 2.910 0.012 4.180 72 1.259 2.922 0.014 4.195 73 1.258 2.917 0.013 4.188 74 1.274 2.898 0.019 4.191 75 1.271 2.890 0.017 4.178 76 1.236 2.976 0.012 4.223 77 1.237 2.972 0.014 4.223 78 1.238 2.975 0.012 4.225 79 1.235 2.979 0.011 4.225 80 1.244 2.945 0.014 4.203 81 1.235 2.975 0.011 4.221 82 1.237 2.975 0.013 4.225 83 1.243 2.953 0.014 4.210 84 1.234 2.988 0.012 4.233 85 1.234 2.986 0.012 4.233 86 1.245 2.945 0.014 4.203 87 0.144 0.006 0.000 0.151 88 0.150 0.006 0.000 0.157 89 0.153 0.006 0.000 0.159 90 0.153 0.006 0.000 0.159 91 0.150 0.006 0.000 0.157 92 0.143 0.006 0.000 0.149 93 0.137 0.006 0.000 0.143 94 0.148 0.006 0.000 0.154 95 0.139 0.006 0.000 0.145 96 0.151 0.006 0.000 0.157 97 0.143 0.006 0.000 0.149 98 0.151 0.006 0.000 0.157 99 0.154 0.006 0.000 0.160 100 0.149 0.006 0.000 0.155 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.151 0.006 0.000 0.157 104 0.147 0.006 0.000 0.153 105 0.147 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.154 0.006 0.000 0.161 108 0.154 0.006 0.000 0.161 109 0.144 0.006 0.000 0.151 110 0.150 0.006 0.000 0.157 111 0.153 0.006 0.000 0.159 112 0.153 0.006 0.000 0.159 113 0.143 0.006 0.000 0.149 114 0.150 0.006 0.000 0.157 115 0.148 0.006 0.000 0.154 116 0.137 0.006 0.000 0.143 117 0.151 0.006 0.000 0.157 118 0.139 0.006 0.000 0.145 119 0.151 0.006 0.000 0.157 120 0.143 0.006 0.000 0.149 121 0.149 0.006 0.000 0.155 122 0.154 0.006 0.000 0.160 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.151 0.006 0.000 0.157 127 0.148 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.154 0.006 0.000 0.161 130 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 111.80 248.02 11.26 371.08 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): 82378.133 User time (sec): 79322.551 System time (sec): 3055.579 Elapsed time (sec): 82618.781 Maximum memory used (kb): 305240. Average memory used (kb): N/A Minor page faults: 35547319 Major page faults: 0 Voluntary context switches: 98815